Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_7129/Gau-7167.inp -scrdir=/var/condor/execute/dir_7129/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7168. 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 3-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 1/14=-1,18=20,26=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. 1.4015 0. C 0 1.1648 2.1605 0. C 0 2.3978 1.5198 0.0021 C 0 2.4437 0.1351 -0.0049 C 0 1.269 -0.6178 -0.0088 O 0 1.4631 -1.967 -0.0212 C 0 -1.3138 -0.8005 0.0356 C 0 -1.4557 -1.7481 -1.191 C 0 -2.5376 0.1258 0.0119 C 0 -1.2644 -1.0973 -2.5804 C 0 -0.1201 -1.7783 -3.346 C 0 0.2677 -1.1004 -4.6546 C 0 -2.569 -1.1032 -3.3789 C 0 -1.3942 -1.6603 1.3275 C 0 -1.3345 -0.8902 2.6419 H 0 -0.9467 1.9263 0.0022 H 0 1.1029 3.2429 0.0007 H 0 3.3197 2.0913 0.0048 H 0 3.385 -0.4025 -0.0111 H 0 0.6185 -2.4102 -0.131 H 0 -0.7773 -2.6086 -1.1083 H 0 -2.4528 -2.2002 -1.1251 H 0 -2.5862 0.7139 -0.9079 H 0 -2.5511 0.8208 0.8533 H 0 -3.4471 -0.4789 0.0686 H 0 -0.965 -0.0522 -2.4246 H 0 -0.3996 -2.8229 -3.5412 H 0 0.7586 -1.816 -2.6927 H 0 1.1327 -1.5929 -5.1063 H 0 0.5343 -0.052 -4.4892 H 0 -0.5415 -1.1271 -5.3888 H 0 -2.47 -0.5685 -4.3267 H 0 -3.3792 -0.6288 -2.8182 H 0 -2.8813 -2.1287 -3.6054 H 0 -0.5871 -2.4013 1.3372 H 0 -2.3251 -2.239 1.2821 H 0 -1.3306 -1.5836 3.4868 H 0 -2.1936 -0.2276 2.7707 H 0 -0.4284 -0.2828 2.7039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4015 estimate D2E/DX2 ! ! R2 R(1,6) 1.4114 estimate D2E/DX2 ! ! R3 R(1,8) 1.5389 estimate D2E/DX2 ! ! R4 R(2,3) 1.3903 estimate D2E/DX2 ! ! R5 R(2,17) 1.0824 estimate D2E/DX2 ! ! R6 R(3,4) 1.3895 estimate D2E/DX2 ! ! R7 R(3,18) 1.0842 estimate D2E/DX2 ! ! R8 R(4,5) 1.3855 estimate D2E/DX2 ! ! R9 R(4,19) 1.0847 estimate D2E/DX2 ! ! R10 R(5,6) 1.3953 estimate D2E/DX2 ! ! R11 R(5,20) 1.084 estimate D2E/DX2 ! ! R12 R(6,7) 1.3631 estimate D2E/DX2 ! ! R13 R(7,21) 0.9601 estimate D2E/DX2 ! ! R14 R(8,9) 1.5565 estimate D2E/DX2 ! ! R15 R(8,10) 1.535 estimate D2E/DX2 ! ! R16 R(8,15) 1.5539 estimate D2E/DX2 ! ! R17 R(9,11) 1.5461 estimate D2E/DX2 ! ! R18 R(9,22) 1.0989 estimate D2E/DX2 ! ! R19 R(9,23) 1.0968 estimate D2E/DX2 ! ! R20 R(10,24) 1.0928 estimate D2E/DX2 ! ! R21 R(10,25) 1.0914 estimate D2E/DX2 ! ! R22 R(10,26) 1.0936 estimate D2E/DX2 ! ! R23 R(11,12) 1.536 estimate D2E/DX2 ! ! R24 R(11,14) 1.5296 estimate D2E/DX2 ! ! R25 R(11,27) 1.0982 estimate D2E/DX2 ! ! R26 R(12,13) 1.5239 estimate D2E/DX2 ! ! R27 R(12,28) 1.0988 estimate D2E/DX2 ! ! R28 R(12,29) 1.0956 estimate D2E/DX2 ! ! R29 R(13,30) 1.0931 estimate D2E/DX2 ! ! R30 R(13,31) 1.0943 estimate D2E/DX2 ! ! R31 R(13,32) 1.093 estimate D2E/DX2 ! ! R32 R(14,33) 1.0927 estimate D2E/DX2 ! ! R33 R(14,34) 1.0936 estimate D2E/DX2 ! ! R34 R(14,35) 1.0957 estimate D2E/DX2 ! ! R35 R(15,16) 1.5246 estimate D2E/DX2 ! ! R36 R(15,36) 1.0957 estimate D2E/DX2 ! ! R37 R(15,37) 1.0971 estimate D2E/DX2 ! ! R38 R(16,38) 1.093 estimate D2E/DX2 ! ! R39 R(16,39) 1.0926 estimate D2E/DX2 ! ! R40 R(16,40) 1.0926 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.9581 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.3447 estimate D2E/DX2 ! ! A3 A(6,1,8) 122.6866 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.0888 estimate D2E/DX2 ! ! A5 A(1,2,17) 119.0016 estimate D2E/DX2 ! ! A6 A(3,2,17) 117.9095 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4535 estimate D2E/DX2 ! ! A8 A(2,3,18) 119.8158 estimate D2E/DX2 ! ! A9 A(4,3,18) 120.7305 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3552 estimate D2E/DX2 ! ! A11 A(3,4,19) 120.7471 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.8972 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.7588 estimate D2E/DX2 ! ! A14 A(4,5,20) 121.6312 estimate D2E/DX2 ! ! A15 A(6,5,20) 117.6096 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.3823 estimate D2E/DX2 ! ! A17 A(1,6,7) 124.1468 estimate D2E/DX2 ! ! A18 A(5,6,7) 114.4709 estimate D2E/DX2 ! ! A19 A(6,7,21) 109.4308 estimate D2E/DX2 ! ! A20 A(1,8,9) 112.1044 estimate D2E/DX2 ! ! A21 A(1,8,10) 111.493 estimate D2E/DX2 ! ! A22 A(1,8,15) 110.5623 estimate D2E/DX2 ! ! A23 A(9,8,10) 106.4114 estimate D2E/DX2 ! ! A24 A(9,8,15) 108.2761 estimate D2E/DX2 ! ! A25 A(10,8,15) 107.7868 estimate D2E/DX2 ! ! A26 A(8,9,11) 116.144 estimate D2E/DX2 ! ! A27 A(8,9,22) 111.1709 estimate D2E/DX2 ! ! A28 A(8,9,23) 106.6476 estimate D2E/DX2 ! ! A29 A(11,9,22) 108.7146 estimate D2E/DX2 ! ! A30 A(11,9,23) 109.8755 estimate D2E/DX2 ! ! A31 A(22,9,23) 103.5291 estimate D2E/DX2 ! ! A32 A(8,10,24) 111.9128 estimate D2E/DX2 ! ! A33 A(8,10,25) 112.4719 estimate D2E/DX2 ! ! A34 A(8,10,26) 109.1811 estimate D2E/DX2 ! ! A35 A(24,10,25) 107.7964 estimate D2E/DX2 ! ! A36 A(24,10,26) 107.7104 estimate D2E/DX2 ! ! A37 A(25,10,26) 107.5682 estimate D2E/DX2 ! ! A38 A(9,11,12) 110.6992 estimate D2E/DX2 ! ! A39 A(9,11,14) 111.2208 estimate D2E/DX2 ! ! A40 A(9,11,27) 107.8663 estimate D2E/DX2 ! ! A41 A(12,11,14) 111.9312 estimate D2E/DX2 ! ! A42 A(12,11,27) 106.829 estimate D2E/DX2 ! ! A43 A(14,11,27) 108.0741 estimate D2E/DX2 ! ! A44 A(11,12,13) 114.8575 estimate D2E/DX2 ! ! A45 A(11,12,28) 108.6948 estimate D2E/DX2 ! ! A46 A(11,12,29) 108.3933 estimate D2E/DX2 ! ! A47 A(13,12,28) 109.5768 estimate D2E/DX2 ! ! A48 A(13,12,29) 108.8596 estimate D2E/DX2 ! ! A49 A(28,12,29) 106.0945 estimate D2E/DX2 ! ! A50 A(12,13,30) 110.8422 estimate D2E/DX2 ! ! A51 A(12,13,31) 111.0002 estimate D2E/DX2 ! ! A52 A(12,13,32) 112.1827 estimate D2E/DX2 ! ! A53 A(30,13,31) 107.537 estimate D2E/DX2 ! ! A54 A(30,13,32) 107.2949 estimate D2E/DX2 ! ! A55 A(31,13,32) 107.7763 estimate D2E/DX2 ! ! A56 A(11,14,33) 111.9405 estimate D2E/DX2 ! ! A57 A(11,14,34) 111.2583 estimate D2E/DX2 ! ! A58 A(11,14,35) 110.7711 estimate D2E/DX2 ! ! A59 A(33,14,34) 107.4323 estimate D2E/DX2 ! ! A60 A(33,14,35) 107.7287 estimate D2E/DX2 ! ! A61 A(34,14,35) 107.5087 estimate D2E/DX2 ! ! A62 A(8,15,16) 115.8014 estimate D2E/DX2 ! ! A63 A(8,15,36) 110.0861 estimate D2E/DX2 ! ! A64 A(8,15,37) 107.5398 estimate D2E/DX2 ! ! A65 A(16,15,36) 107.766 estimate D2E/DX2 ! ! A66 A(16,15,37) 109.5948 estimate D2E/DX2 ! ! A67 A(36,15,37) 105.585 estimate D2E/DX2 ! ! A68 A(15,16,38) 110.251 estimate D2E/DX2 ! ! A69 A(15,16,39) 112.1599 estimate D2E/DX2 ! ! A70 A(15,16,40) 111.2359 estimate D2E/DX2 ! ! A71 A(38,16,39) 107.2425 estimate D2E/DX2 ! ! A72 A(38,16,40) 107.8091 estimate D2E/DX2 ! ! A73 A(39,16,40) 107.9544 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3973 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 179.7358 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.4478 estimate D2E/DX2 ! ! D4 D(8,1,2,17) -1.419 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.5794 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.4386 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -178.2487 estimate D2E/DX2 ! ! D8 D(8,1,6,7) 1.7333 estimate D2E/DX2 ! ! D9 D(2,1,8,9) 121.468 estimate D2E/DX2 ! ! D10 D(2,1,8,10) 2.2808 estimate D2E/DX2 ! ! D11 D(2,1,8,15) -117.6105 estimate D2E/DX2 ! ! D12 D(6,1,8,9) -59.7657 estimate D2E/DX2 ! ! D13 D(6,1,8,10) -178.9529 estimate D2E/DX2 ! ! D14 D(6,1,8,15) 61.1557 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0994 estimate D2E/DX2 ! ! D16 D(1,2,3,18) -179.9574 estimate D2E/DX2 ! ! D17 D(17,2,3,4) 179.7688 estimate D2E/DX2 ! ! D18 D(17,2,3,18) -0.0891 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.4297 estimate D2E/DX2 ! ! D20 D(2,3,4,19) -179.8367 estimate D2E/DX2 ! ! D21 D(18,3,4,5) -179.7137 estimate D2E/DX2 ! ! D22 D(18,3,4,19) 0.0199 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.2481 estimate D2E/DX2 ! ! D24 D(3,4,5,20) 179.5313 estimate D2E/DX2 ! ! D25 D(19,4,5,6) -179.984 estimate D2E/DX2 ! ! D26 D(19,4,5,20) -0.2046 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.2746 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 179.7418 estimate D2E/DX2 ! ! D29 D(20,5,6,1) 179.9374 estimate D2E/DX2 ! ! D30 D(20,5,6,7) -0.0462 estimate D2E/DX2 ! ! D31 D(1,6,7,21) 6.8585 estimate D2E/DX2 ! ! D32 D(5,6,7,21) -173.1584 estimate D2E/DX2 ! ! D33 D(1,8,9,11) -52.076 estimate D2E/DX2 ! ! D34 D(1,8,9,22) 72.9112 estimate D2E/DX2 ! ! D35 D(1,8,9,23) -174.9004 estimate D2E/DX2 ! ! D36 D(10,8,9,11) 70.0562 estimate D2E/DX2 ! ! D37 D(10,8,9,22) -164.9566 estimate D2E/DX2 ! ! D38 D(10,8,9,23) -52.7683 estimate D2E/DX2 ! ! D39 D(15,8,9,11) -174.3087 estimate D2E/DX2 ! ! D40 D(15,8,9,22) -49.3215 estimate D2E/DX2 ! ! D41 D(15,8,9,23) 62.8668 estimate D2E/DX2 ! ! D42 D(1,8,10,24) 62.5318 estimate D2E/DX2 ! ! D43 D(1,8,10,25) -58.9949 estimate D2E/DX2 ! ! D44 D(1,8,10,26) -178.318 estimate D2E/DX2 ! ! D45 D(9,8,10,24) -59.9868 estimate D2E/DX2 ! ! D46 D(9,8,10,25) 178.4865 estimate D2E/DX2 ! ! D47 D(9,8,10,26) 59.1634 estimate D2E/DX2 ! ! D48 D(15,8,10,24) -175.9514 estimate D2E/DX2 ! ! D49 D(15,8,10,25) 62.5219 estimate D2E/DX2 ! ! D50 D(15,8,10,26) -56.8013 estimate D2E/DX2 ! ! D51 D(1,8,15,16) 59.3982 estimate D2E/DX2 ! ! D52 D(1,8,15,36) -63.1256 estimate D2E/DX2 ! ! D53 D(1,8,15,37) -177.6821 estimate D2E/DX2 ! ! D54 D(9,8,15,16) -177.4309 estimate D2E/DX2 ! ! D55 D(9,8,15,36) 60.0453 estimate D2E/DX2 ! ! D56 D(9,8,15,37) -54.5112 estimate D2E/DX2 ! ! D57 D(10,8,15,16) -62.6956 estimate D2E/DX2 ! ! D58 D(10,8,15,36) 174.7806 estimate D2E/DX2 ! ! D59 D(10,8,15,37) 60.2241 estimate D2E/DX2 ! ! D60 D(8,9,11,12) 121.5231 estimate D2E/DX2 ! ! D61 D(8,9,11,14) -113.3755 estimate D2E/DX2 ! ! D62 D(8,9,11,27) 4.9734 estimate D2E/DX2 ! ! D63 D(22,9,11,12) -4.7087 estimate D2E/DX2 ! ! D64 D(22,9,11,14) 120.3927 estimate D2E/DX2 ! ! D65 D(22,9,11,27) -121.2584 estimate D2E/DX2 ! ! D66 D(23,9,11,12) -117.3593 estimate D2E/DX2 ! ! D67 D(23,9,11,14) 7.7421 estimate D2E/DX2 ! ! D68 D(23,9,11,27) 126.091 estimate D2E/DX2 ! ! D69 D(9,11,12,13) -172.6376 estimate D2E/DX2 ! ! D70 D(9,11,12,28) 64.2272 estimate D2E/DX2 ! ! D71 D(9,11,12,29) -50.6667 estimate D2E/DX2 ! ! D72 D(14,11,12,13) 62.6636 estimate D2E/DX2 ! ! D73 D(14,11,12,28) -60.4715 estimate D2E/DX2 ! ! D74 D(14,11,12,29) -175.3654 estimate D2E/DX2 ! ! D75 D(27,11,12,13) -55.4484 estimate D2E/DX2 ! ! D76 D(27,11,12,28) -178.5835 estimate D2E/DX2 ! ! D77 D(27,11,12,29) 66.5225 estimate D2E/DX2 ! ! D78 D(9,11,14,33) 174.9942 estimate D2E/DX2 ! ! D79 D(9,11,14,34) 54.7779 estimate D2E/DX2 ! ! D80 D(9,11,14,35) -64.748 estimate D2E/DX2 ! ! D81 D(12,11,14,33) -60.5973 estimate D2E/DX2 ! ! D82 D(12,11,14,34) 179.1865 estimate D2E/DX2 ! ! D83 D(12,11,14,35) 59.6606 estimate D2E/DX2 ! ! D84 D(27,11,14,33) 56.7705 estimate D2E/DX2 ! ! D85 D(27,11,14,34) -63.4458 estimate D2E/DX2 ! ! D86 D(27,11,14,35) 177.0283 estimate D2E/DX2 ! ! D87 D(11,12,13,30) 175.8017 estimate D2E/DX2 ! ! D88 D(11,12,13,31) 56.3624 estimate D2E/DX2 ! ! D89 D(11,12,13,32) -64.2801 estimate D2E/DX2 ! ! D90 D(28,12,13,30) -61.5363 estimate D2E/DX2 ! ! D91 D(28,12,13,31) 179.0244 estimate D2E/DX2 ! ! D92 D(28,12,13,32) 58.3819 estimate D2E/DX2 ! ! D93 D(29,12,13,30) 54.0838 estimate D2E/DX2 ! ! D94 D(29,12,13,31) -65.3555 estimate D2E/DX2 ! ! D95 D(29,12,13,32) 174.002 estimate D2E/DX2 ! ! D96 D(8,15,16,38) -176.2253 estimate D2E/DX2 ! ! D97 D(8,15,16,39) 64.3417 estimate D2E/DX2 ! ! D98 D(8,15,16,40) -56.6797 estimate D2E/DX2 ! ! D99 D(36,15,16,38) -52.4825 estimate D2E/DX2 ! ! D100 D(36,15,16,39) -171.9156 estimate D2E/DX2 ! ! D101 D(36,15,16,40) 67.063 estimate D2E/DX2 ! ! D102 D(37,15,16,38) 61.9438 estimate D2E/DX2 ! ! D103 D(37,15,16,39) -57.4892 estimate D2E/DX2 ! ! D104 D(37,15,16,40) -178.5106 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 1.401500 0.000000 3 6 0 1.164800 2.160500 0.000000 4 6 0 2.397800 1.519800 0.002100 5 6 0 2.443700 0.135100 -0.004900 6 6 0 1.269000 -0.617800 -0.008800 7 8 0 1.463100 -1.967000 -0.021200 8 6 0 -1.313800 -0.800500 0.035600 9 6 0 -1.455700 -1.748100 -1.191000 10 6 0 -2.537600 0.125800 0.011900 11 6 0 -1.264400 -1.097300 -2.580400 12 6 0 -0.120100 -1.778300 -3.346000 13 6 0 0.267700 -1.100400 -4.654600 14 6 0 -2.569000 -1.103200 -3.378900 15 6 0 -1.394200 -1.660300 1.327500 16 6 0 -1.334500 -0.890200 2.641900 17 1 0 -0.946700 1.926300 0.002200 18 1 0 1.102900 3.242900 0.000700 19 1 0 3.319700 2.091300 0.004800 20 1 0 3.385000 -0.402500 -0.011100 21 1 0 0.618500 -2.410200 -0.131000 22 1 0 -0.777300 -2.608600 -1.108300 23 1 0 -2.452800 -2.200200 -1.125100 24 1 0 -2.586200 0.713900 -0.907900 25 1 0 -2.551100 0.820800 0.853300 26 1 0 -3.447100 -0.478900 0.068600 27 1 0 -0.965000 -0.052200 -2.424600 28 1 0 -0.399600 -2.822900 -3.541200 29 1 0 0.758600 -1.816000 -2.692700 30 1 0 1.132700 -1.592900 -5.106300 31 1 0 0.534300 -0.052000 -4.489200 32 1 0 -0.541500 -1.127100 -5.388800 33 1 0 -2.470000 -0.568500 -4.326700 34 1 0 -3.379200 -0.628800 -2.818200 35 1 0 -2.881300 -2.128700 -3.605400 36 1 0 -0.587100 -2.401300 1.337200 37 1 0 -2.325100 -2.239000 1.282100 38 1 0 -1.330600 -1.583600 3.486800 39 1 0 -2.193600 -0.227600 2.770700 40 1 0 -0.428400 -0.282800 2.703900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401500 0.000000 3 C 2.454490 1.390266 0.000000 4 C 2.838880 2.400717 1.389529 0.000000 5 C 2.447437 2.752356 2.395382 1.385478 0.000000 6 C 1.411423 2.384955 2.780267 2.417363 1.395275 7 O 2.451571 3.672588 4.138320 3.609984 2.319626 8 C 1.538876 2.564399 3.861638 4.377315 3.872440 9 C 2.567761 3.668450 4.854138 5.191543 4.489832 10 C 2.540744 2.840240 4.224679 5.128499 4.981337 11 C 3.075913 3.808041 4.813807 5.189434 4.679959 12 C 3.791107 4.617496 5.325489 5.331703 4.625702 13 C 4.790391 5.291169 5.753569 5.752185 5.280260 14 C 4.385633 4.928514 6.000830 6.555943 6.168016 15 C 2.542173 3.616721 4.786361 5.123376 4.441647 16 C 3.090790 3.743316 4.746884 5.167853 4.725631 17 H 2.146364 1.082433 2.124450 3.369113 3.834483 18 H 3.425316 2.146426 1.084169 2.155421 3.384700 19 H 3.923515 3.390613 2.156016 1.084675 2.143406 20 H 3.408864 3.835722 3.390926 2.161013 1.084019 21 H 2.491740 3.863775 4.605095 4.316077 3.134615 22 H 2.938931 4.232426 5.267295 5.325217 4.372668 23 H 3.481804 4.500480 5.776555 6.215891 5.539331 24 H 2.832378 2.825864 4.121521 5.130091 5.142987 25 H 2.812462 2.751989 4.041142 5.069986 5.114168 26 H 3.480883 3.927227 5.314204 6.177546 5.923168 27 H 2.610102 2.987165 3.912898 4.434916 4.184407 28 H 4.546267 5.526783 6.310445 6.264141 5.416598 29 H 3.335261 4.263615 4.819563 4.590913 3.724328 30 H 5.467599 6.026918 6.337455 6.114338 5.543373 31 H 4.521183 4.748795 5.044364 5.110280 4.877475 32 H 5.531975 5.977140 6.539032 6.686357 6.284182 33 H 5.014422 5.357437 6.275312 6.840686 6.581600 34 H 4.444843 4.845963 6.030786 6.778223 6.511863 35 H 5.082535 5.810603 6.911373 7.361692 6.814985 36 H 2.810522 4.073583 5.066288 5.105599 4.173764 37 H 3.473182 4.505897 5.760103 6.170313 5.480344 38 H 4.054141 4.779026 5.692370 5.972871 5.421369 39 H 3.541251 3.891353 4.965748 5.639105 5.416646 40 H 2.752195 3.214260 3.977320 4.305403 3.970037 6 7 8 9 10 6 C 0.000000 7 O 1.363147 0.000000 8 C 2.589634 3.012494 0.000000 9 C 3.177918 3.152101 1.556480 0.000000 10 C 3.878605 4.515142 1.535018 2.475677 0.000000 11 C 3.641588 3.839940 2.633246 1.546146 3.136404 12 C 3.796480 3.687333 3.717019 2.535501 4.554711 13 C 4.776920 4.862959 4.958736 3.922518 5.581173 14 C 5.130637 5.317719 3.650475 2.538157 3.606792 15 C 3.156761 3.174464 1.553939 2.520780 2.495660 16 C 3.725403 4.009759 2.607925 3.929606 3.065388 17 H 3.373706 4.578806 2.751602 3.896668 2.402677 18 H 3.864283 5.222383 4.710705 5.733818 4.792669 19 H 3.397761 4.462896 5.461939 6.243026 6.178285 20 H 2.126926 2.478197 4.715857 5.160928 5.946160 21 H 1.910702 0.960121 2.520451 2.421628 4.051257 22 H 3.059335 2.571542 2.205803 1.098875 3.439542 23 H 4.195463 4.075199 2.145625 1.096789 2.590412 24 H 4.176646 4.936628 2.191484 2.723898 1.092820 25 H 4.172044 4.964915 2.197307 3.460970 1.091403 26 H 4.718780 5.131527 2.157657 2.676403 1.093649 27 H 3.338675 3.916435 2.595033 2.153748 2.905389 28 H 4.486039 4.073404 4.209437 2.791770 5.088261 29 H 2.983205 2.766954 3.573472 2.676348 4.685124 30 H 5.191715 5.109536 5.749121 4.696113 6.528476 31 H 4.575358 4.949032 4.944648 4.208917 5.452347 32 H 5.699272 5.790940 5.488828 4.340844 5.892515 33 H 5.711988 5.996867 4.518881 3.500411 4.394323 34 H 5.431263 5.749944 3.526972 2.756894 3.047487 35 H 5.695906 5.634399 4.180676 2.829579 4.276185 36 H 2.904771 2.497436 2.187422 2.751896 3.456458 37 H 4.148767 4.015350 2.155405 2.667033 2.692739 38 H 4.462052 4.500869 3.538970 4.682363 4.056332 39 H 4.457295 4.918503 2.929682 4.307143 2.802535 40 H 3.217473 3.720278 2.858631 4.286338 3.444204 11 12 13 14 15 11 C 0.000000 12 C 1.536010 0.000000 13 C 2.578691 1.523933 0.000000 14 C 1.529581 2.540463 3.110351 0.000000 15 C 3.950380 4.845499 6.233853 4.882696 0.000000 16 C 5.226875 6.174013 7.473295 6.149747 1.524554 17 H 3.989099 5.061400 5.685197 4.820951 3.849724 18 H 5.577053 6.156994 6.421342 6.617638 5.660148 19 H 6.153406 6.167162 6.419631 7.505401 6.168054 20 H 5.357329 5.029921 5.636197 6.876276 5.120026 21 H 3.356870 3.358728 4.722456 4.734687 2.596254 22 H 2.165265 2.475603 3.992861 3.260681 2.685695 23 H 2.178665 3.248367 4.589995 2.509288 2.725321 24 H 2.797295 4.270485 5.047196 3.067245 3.471988 25 H 4.138236 5.504471 6.478704 4.649044 2.778334 26 H 3.487664 4.941342 6.041078 3.611934 2.682337 27 H 1.098248 2.131257 2.755208 2.141986 4.104687 28 H 2.156087 1.098823 2.156839 2.773086 5.103441 29 H 2.149807 1.095598 2.145255 3.471581 4.562981 30 H 3.517368 2.168533 1.093076 4.114158 6.912565 31 H 2.823383 2.171464 1.094338 3.459517 6.335593 32 H 2.900101 2.185102 1.092963 2.855000 6.791177 33 H 2.186930 2.819117 2.808102 1.092717 5.858272 34 H 2.179087 3.495948 4.110310 1.093556 4.710737 35 H 2.174575 2.795406 3.474827 1.095666 5.173429 36 H 4.184106 4.747481 6.190694 5.277745 1.095712 37 H 4.165029 5.147191 6.577494 4.803587 1.097055 38 H 6.087018 6.941929 8.310863 6.993015 2.161598 39 H 5.500369 6.642145 7.871141 6.222956 2.185062 40 H 5.411666 6.239620 7.436434 6.500437 2.173650 16 17 18 19 20 16 C 0.000000 17 H 3.879572 0.000000 18 H 5.477168 2.436041 0.000000 19 H 6.124150 4.269590 2.498080 0.000000 20 H 5.435986 4.918039 4.300821 2.494705 0.000000 21 H 3.716663 4.612247 5.675344 5.251516 3.420345 22 H 4.162616 4.671962 6.245405 6.333519 4.836886 23 H 4.142099 4.535101 6.598315 7.281168 6.209076 24 H 4.091573 2.232970 4.564083 6.132692 6.140507 25 H 2.758029 2.126170 4.466006 6.066335 6.122167 26 H 3.354716 3.470071 5.878682 7.238755 6.832992 27 H 5.148611 3.131159 4.584318 5.371706 4.987002 28 H 6.545234 5.950622 7.183070 7.110321 5.713417 29 H 5.804837 4.916843 5.741552 5.394695 4.010852 30 H 8.161830 6.542587 7.033299 6.669306 5.696575 31 H 7.419406 5.126374 5.598113 5.705105 5.320030 32 H 8.073234 6.208890 7.130755 7.372780 6.697918 33 H 7.067831 5.223394 6.783714 7.704353 7.275506 34 H 5.836251 4.516663 6.559381 7.761671 7.327034 35 H 6.554024 5.761986 7.598151 8.324322 7.427333 36 H 2.131730 4.543089 6.041467 6.100970 4.646579 37 H 2.156294 4.570323 6.591236 7.228192 6.135987 38 H 1.093012 4.960768 6.431945 6.874191 5.988922 39 H 1.092557 3.722719 5.530297 6.589687 6.236167 40 H 1.092610 3.528164 4.699227 5.193240 4.682689 21 22 23 24 25 21 H 0.000000 22 H 1.715440 0.000000 23 H 3.234999 1.724637 0.000000 24 H 4.542431 3.788309 2.925227 0.000000 25 H 4.631908 4.330707 3.612502 1.764790 0.000000 26 H 4.505426 3.612277 2.318712 1.765637 1.762893 27 H 3.650786 2.881503 2.918245 2.348527 3.744659 28 H 3.582780 2.471353 3.231242 4.921833 6.100585 29 H 2.633440 2.344681 3.594172 4.557806 5.520955 30 H 5.068135 4.545740 5.392085 6.064496 7.410342 31 H 4.956017 4.437002 4.985449 4.811427 6.230873 32 H 5.535016 4.535761 4.794137 5.258188 6.840805 33 H 5.525811 4.169573 3.593464 3.653251 5.363686 34 H 5.135760 3.689614 2.488795 2.465956 4.033237 35 H 4.939565 3.300398 2.518057 3.929881 5.356173 36 H 1.899779 2.461629 3.095836 4.329128 3.804390 37 H 3.269701 2.871637 2.410897 3.685633 3.097954 38 H 4.191746 4.740434 4.786350 5.115508 3.769096 39 H 4.592550 4.766729 4.374425 3.817415 2.214356 40 H 3.695739 4.479280 4.736651 4.323727 3.024650 26 27 28 29 30 26 H 0.000000 27 H 3.543859 0.000000 28 H 5.273732 3.040272 0.000000 29 H 5.205817 2.480658 1.753633 0.000000 30 H 6.999654 3.737060 2.512047 2.452588 0.000000 31 H 6.066905 2.551563 3.073884 2.527730 1.764445 32 H 6.216582 3.181390 2.511872 3.071449 1.760603 33 H 4.503489 2.479834 3.160045 3.827541 3.825783 34 H 2.891487 2.513116 3.770255 4.306574 5.149964 35 H 4.066970 3.062409 2.577765 3.765591 4.318794 36 H 3.672134 4.451092 4.900172 4.288774 6.717880 37 H 2.414419 4.513490 5.226157 5.048482 7.292838 38 H 4.169415 6.117475 7.196903 6.527250 8.939200 39 H 2.989274 5.341476 7.056493 6.409933 8.658836 40 H 4.011958 5.161650 6.741974 5.734367 8.071717 31 32 33 34 35 31 H 0.000000 32 H 1.767050 0.000000 33 H 3.052703 2.271388 0.000000 34 H 4.294231 3.861195 1.762343 0.000000 35 H 4.093911 3.107794 1.767389 1.765584 0.000000 36 H 6.381511 6.845783 6.243735 5.310831 5.455910 37 H 6.801988 6.994173 5.854076 4.529496 4.920283 38 H 8.333080 8.922295 7.961121 6.697868 7.280186 39 H 7.757475 8.373528 7.110956 5.727339 6.688928 40 H 7.260905 8.137409 7.326602 6.270608 7.016504 36 37 38 39 40 36 H 0.000000 37 H 1.746431 0.000000 38 H 2.417066 2.505849 0.000000 39 H 3.059532 2.505784 1.759632 0.000000 40 H 2.526083 3.073386 1.766063 1.767326 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 0.933836 0.102369 0.233482 2 6 0 1.374710 0.547183 1.487266 3 6 0 1.976033 1.784967 1.685105 4 6 0 2.160161 2.636020 0.602240 5 6 0 1.732582 2.238680 -0.654282 6 6 0 1.126599 0.995952 -0.841910 7 8 0 0.751474 0.738921 -2.126972 8 6 0 0.305004 -1.290647 0.054000 9 6 0 -1.137205 -1.211896 -0.526052 10 6 0 0.194212 -2.034360 1.392244 11 6 0 -2.118878 -0.274181 0.213933 12 6 0 -2.663471 0.801700 -0.737500 13 6 0 -3.502998 1.883190 -0.068214 14 6 0 -3.242866 -1.066479 0.883660 15 6 0 1.168018 -2.159962 -0.902151 16 6 0 2.607538 -2.401258 -0.461900 17 1 0 1.247095 -0.097382 2.347447 18 1 0 2.297887 2.075241 2.678872 19 1 0 2.629317 3.605307 0.732219 20 1 0 1.850903 2.876194 -1.523002 21 1 0 0.250697 -0.079749 -2.155853 22 1 0 -1.122571 -0.938174 -1.590189 23 1 0 -1.530691 -2.235663 -0.529844 24 1 0 -0.460744 -1.513649 2.095201 25 1 0 1.163162 -2.168963 1.876164 26 1 0 -0.228261 -3.027831 1.217317 27 1 0 -1.557212 0.250128 0.998649 28 1 0 -3.254118 0.310672 -1.523274 29 1 0 -1.815975 1.274956 -1.245551 30 1 0 -3.793741 2.651662 -0.789140 31 1 0 -2.941894 2.376554 0.731367 32 1 0 -4.421666 1.482016 0.367303 33 1 0 -3.893786 -0.424959 1.482646 34 1 0 -2.843013 -1.838311 1.547179 35 1 0 -3.865782 -1.566734 0.133857 36 1 0 1.194841 -1.708352 -1.900106 37 1 0 0.655504 -3.121798 -1.027577 38 1 0 3.148290 -2.963056 -1.227827 39 1 0 2.664067 -2.978819 0.463794 40 1 0 3.136246 -1.458318 -0.303384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5997611 0.4469706 0.3463448 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 1188.2707175379 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) = -661.311485929 A.U. after 14 cycles Convg = 0.3725D-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 -- -19.17115 -10.24130 -10.20762 -10.18903 -10.18620 Alpha occ. eigenvalues -- -10.18614 -10.18353 -10.18226 -10.18147 -10.17656 Alpha occ. eigenvalues -- -10.17552 -10.17522 -10.17431 -10.17207 -10.17099 Alpha occ. eigenvalues -- -10.16813 -1.05694 -0.85449 -0.82817 -0.79763 Alpha occ. eigenvalues -- -0.74481 -0.73432 -0.73009 -0.71343 -0.68934 Alpha occ. eigenvalues -- -0.64555 -0.61985 -0.61099 -0.59359 -0.56495 Alpha occ. eigenvalues -- -0.55604 -0.51722 -0.49379 -0.47035 -0.46118 Alpha occ. eigenvalues -- -0.45264 -0.44878 -0.44258 -0.43149 -0.42452 Alpha occ. eigenvalues -- -0.41017 -0.40088 -0.39416 -0.38774 -0.38242 Alpha occ. eigenvalues -- -0.37943 -0.37591 -0.37013 -0.36441 -0.36057 Alpha occ. eigenvalues -- -0.35039 -0.34494 -0.33884 -0.32978 -0.32330 Alpha occ. eigenvalues -- -0.31455 -0.31144 -0.30681 -0.30062 -0.24099 Alpha occ. eigenvalues -- -0.21333 Alpha virt. eigenvalues -- 0.00519 0.01710 0.06599 0.08637 0.09925 Alpha virt. eigenvalues -- 0.11085 0.11393 0.12727 0.13473 0.14125 Alpha virt. eigenvalues -- 0.14255 0.14780 0.15678 0.16316 0.16604 Alpha virt. eigenvalues -- 0.17104 0.17297 0.17799 0.18092 0.18638 Alpha virt. eigenvalues -- 0.18845 0.20009 0.20077 0.20226 0.20709 Alpha virt. eigenvalues -- 0.21987 0.22650 0.23507 0.24173 0.25307 Alpha virt. eigenvalues -- 0.25697 0.26677 0.27986 0.28102 0.28777 Alpha virt. eigenvalues -- 0.30140 0.31998 0.33348 0.35486 0.36732 Alpha virt. eigenvalues -- 0.38553 0.47272 0.48722 0.49590 0.50810 Alpha virt. eigenvalues -- 0.51613 0.52100 0.53258 0.53956 0.54702 Alpha virt. eigenvalues -- 0.55583 0.55693 0.57142 0.58434 0.59514 Alpha virt. eigenvalues -- 0.60240 0.60862 0.61154 0.61896 0.62111 Alpha virt. eigenvalues -- 0.62653 0.63300 0.63893 0.64738 0.66077 Alpha virt. eigenvalues -- 0.66644 0.68549 0.70138 0.71144 0.71656 Alpha virt. eigenvalues -- 0.71942 0.75098 0.75640 0.77453 0.78631 Alpha virt. eigenvalues -- 0.81071 0.81104 0.82011 0.82516 0.83226 Alpha virt. eigenvalues -- 0.83576 0.84313 0.84580 0.85518 0.87069 Alpha virt. eigenvalues -- 0.87442 0.87768 0.88329 0.88894 0.88957 Alpha virt. eigenvalues -- 0.89289 0.89377 0.91160 0.91799 0.91858 Alpha virt. eigenvalues -- 0.92862 0.93544 0.95642 0.96053 0.97170 Alpha virt. eigenvalues -- 0.97311 0.98008 0.99259 1.00283 1.01410 Alpha virt. eigenvalues -- 1.01973 1.02979 1.04294 1.05234 1.07518 Alpha virt. eigenvalues -- 1.09669 1.10136 1.12469 1.14084 1.17145 Alpha virt. eigenvalues -- 1.18636 1.21935 1.23267 1.23596 1.26169 Alpha virt. eigenvalues -- 1.28998 1.30060 1.31920 1.34420 1.36550 Alpha virt. eigenvalues -- 1.37189 1.38921 1.40084 1.41028 1.42327 Alpha virt. eigenvalues -- 1.43287 1.46905 1.47930 1.50144 1.53586 Alpha virt. eigenvalues -- 1.55203 1.55721 1.58866 1.61005 1.62343 Alpha virt. eigenvalues -- 1.65264 1.66922 1.69257 1.70779 1.71316 Alpha virt. eigenvalues -- 1.74611 1.77209 1.77917 1.79457 1.81634 Alpha virt. eigenvalues -- 1.82189 1.82729 1.85445 1.85680 1.86563 Alpha virt. eigenvalues -- 1.87090 1.88409 1.89297 1.89466 1.91359 Alpha virt. eigenvalues -- 1.92507 1.93209 1.94536 1.95751 1.96428 Alpha virt. eigenvalues -- 1.97647 1.98569 1.99147 2.01513 2.02530 Alpha virt. eigenvalues -- 2.03673 2.04824 2.05385 2.05936 2.06693 Alpha virt. eigenvalues -- 2.06955 2.08826 2.09273 2.10487 2.11675 Alpha virt. eigenvalues -- 2.11910 2.12390 2.12804 2.13368 2.14129 Alpha virt. eigenvalues -- 2.14621 2.16395 2.17578 2.20519 2.21540 Alpha virt. eigenvalues -- 2.24596 2.25381 2.26348 2.27911 2.28330 Alpha virt. eigenvalues -- 2.29223 2.31216 2.32099 2.32889 2.33713 Alpha virt. eigenvalues -- 2.35936 2.36923 2.37653 2.38565 2.39518 Alpha virt. eigenvalues -- 2.40398 2.41142 2.42692 2.43241 2.45363 Alpha virt. eigenvalues -- 2.47564 2.48415 2.49459 2.50146 2.51660 Alpha virt. eigenvalues -- 2.52051 2.53117 2.54901 2.56516 2.58311 Alpha virt. eigenvalues -- 2.59403 2.60979 2.61705 2.63671 2.65075 Alpha virt. eigenvalues -- 2.67439 2.69031 2.70732 2.71292 2.72217 Alpha virt. eigenvalues -- 2.73087 2.73785 2.75272 2.75510 2.77015 Alpha virt. eigenvalues -- 2.77197 2.79159 2.79265 2.79744 2.81848 Alpha virt. eigenvalues -- 2.82936 2.83910 2.85830 2.88271 2.88829 Alpha virt. eigenvalues -- 2.89831 2.91101 2.91320 2.92118 2.92353 Alpha virt. eigenvalues -- 2.93992 2.94945 2.96009 2.98681 3.05187 Alpha virt. eigenvalues -- 3.07599 3.17185 3.18892 3.20593 3.22008 Alpha virt. eigenvalues -- 3.22503 3.24770 3.25518 3.30925 3.32307 Alpha virt. eigenvalues -- 3.34555 3.35281 3.37350 3.38723 3.40260 Alpha virt. eigenvalues -- 3.43101 3.45447 3.47057 3.47804 3.48472 Alpha virt. eigenvalues -- 3.49003 3.50322 3.51484 3.52595 3.57194 Alpha virt. eigenvalues -- 3.58616 3.60908 3.88348 4.12734 4.15597 Alpha virt. eigenvalues -- 4.22699 4.28448 4.31497 4.39338 4.44770 Alpha virt. eigenvalues -- 4.48637 4.50887 4.54517 4.61476 4.62445 Alpha virt. eigenvalues -- 4.65589 4.76654 4.81453 4.88632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988936 0.521681 -0.030844 -0.034662 -0.060084 0.442082 2 C 0.521681 4.911192 0.512694 -0.029875 -0.047210 -0.007652 3 C -0.030844 0.512694 4.865858 0.539988 -0.034978 -0.048552 4 C -0.034662 -0.029875 0.539988 4.801632 0.540861 -0.018004 5 C -0.060084 -0.047210 -0.034978 0.540861 4.911134 0.519118 6 C 0.442082 -0.007652 -0.048552 -0.018004 0.519118 4.693693 7 O -0.072437 0.004172 0.000113 0.003480 -0.064797 0.267355 8 C 0.338793 -0.060165 0.007681 -0.000118 0.006265 -0.057845 9 C -0.050307 0.001634 -0.000146 0.000013 -0.000051 -0.003440 10 C -0.050052 -0.009417 0.000235 -0.000008 -0.000144 0.005305 11 C -0.006926 -0.001571 -0.000054 0.000014 0.000029 -0.001520 12 C 0.001178 0.000047 -0.000010 -0.000009 0.000117 0.000154 13 C -0.000110 -0.000004 0.000002 0.000000 -0.000010 -0.000033 14 C 0.000160 0.000008 0.000000 0.000000 0.000001 0.000060 15 C -0.051745 0.000229 -0.000129 0.000007 0.000103 -0.005097 16 C -0.005989 0.000188 0.000015 0.000009 -0.000058 -0.001588 17 H -0.040228 0.366572 -0.045058 0.005369 0.000588 0.004872 18 H 0.004339 -0.036353 0.365945 -0.042636 0.004497 0.000910 19 H 0.000851 0.004802 -0.041711 0.365996 -0.039048 0.004513 20 H 0.006482 0.000438 0.004968 -0.041372 0.354102 -0.033424 21 H -0.016689 0.000077 -0.000021 -0.000226 0.007200 -0.028326 22 H -0.009502 -0.000352 0.000017 -0.000003 0.000010 0.003132 23 H 0.005748 -0.000027 0.000002 0.000000 0.000001 -0.000008 24 H -0.006771 0.000356 0.000082 -0.000006 -0.000001 -0.000144 25 H -0.006984 0.000727 0.000142 -0.000009 -0.000001 -0.000161 26 H 0.004828 0.000495 -0.000012 0.000000 0.000002 -0.000094 27 H 0.005297 0.004468 0.000197 -0.000055 -0.000165 -0.000448 28 H 0.000027 0.000000 0.000000 0.000000 0.000002 0.000004 29 H -0.000155 -0.000083 0.000021 0.000005 -0.000370 0.001048 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 31 H 0.000006 0.000006 -0.000001 0.000003 0.000010 0.000021 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000013 0.000005 0.000000 0.000000 0.000000 0.000000 34 H 0.000065 -0.000009 0.000000 0.000000 0.000000 0.000000 35 H -0.000015 -0.000001 0.000000 0.000000 0.000000 -0.000002 36 H -0.014397 -0.000357 0.000033 -0.000009 -0.000085 0.003115 37 H 0.006313 -0.000033 0.000002 0.000000 0.000001 0.000009 38 H 0.000236 0.000016 0.000000 0.000000 -0.000001 0.000038 39 H -0.000702 -0.000004 -0.000003 -0.000001 0.000005 0.000036 40 H 0.008240 0.002035 -0.000018 -0.000031 -0.000085 0.001183 7 8 9 10 11 12 1 C -0.072437 0.338793 -0.050307 -0.050052 -0.006926 0.001178 2 C 0.004172 -0.060165 0.001634 -0.009417 -0.001571 0.000047 3 C 0.000113 0.007681 -0.000146 0.000235 -0.000054 -0.000010 4 C 0.003480 -0.000118 0.000013 -0.000008 0.000014 -0.000009 5 C -0.064797 0.006265 -0.000051 -0.000144 0.000029 0.000117 6 C 0.267355 -0.057845 -0.003440 0.005305 -0.001520 0.000154 7 O 8.148508 -0.007292 -0.002528 0.000063 -0.000374 -0.002464 8 C -0.007292 5.033036 0.355711 0.369923 -0.022318 0.000159 9 C -0.002528 0.355711 5.079095 -0.055923 0.348243 -0.029272 10 C 0.000063 0.369923 -0.055923 5.004730 -0.005481 0.000224 11 C -0.000374 -0.022318 0.348243 -0.005481 4.865510 0.385544 12 C -0.002464 0.000159 -0.029272 0.000224 0.385544 4.923356 13 C 0.000017 -0.000059 0.004443 0.000005 -0.042128 0.366131 14 C -0.000007 0.000440 -0.038307 -0.000684 0.372815 -0.052807 15 C -0.005441 0.362912 -0.048598 -0.055284 0.004234 -0.000110 16 C 0.000033 -0.037506 0.004374 -0.007111 -0.000124 0.000001 17 H -0.000053 -0.018340 0.000316 0.006915 -0.000067 0.000002 18 H 0.000002 -0.000158 0.000002 0.000010 -0.000001 0.000000 19 H -0.000070 0.000009 0.000000 0.000000 0.000000 0.000000 20 H -0.001232 -0.000157 0.000000 0.000002 0.000000 -0.000003 21 H 0.291123 0.007936 0.005282 0.000098 -0.001107 0.000065 22 H -0.005235 -0.038900 0.353838 0.006814 -0.045164 -0.010454 23 H 0.000201 -0.029135 0.361724 -0.012248 -0.038495 0.001875 24 H 0.000000 -0.023320 -0.008194 0.376287 0.003449 -0.000022 25 H 0.000001 -0.023348 0.005673 0.374776 0.000028 -0.000002 26 H -0.000001 -0.030844 -0.006647 0.374006 -0.000480 -0.000008 27 H -0.000053 -0.004203 -0.061498 -0.002874 0.395265 -0.046257 28 H 0.000012 0.000148 -0.007225 -0.000017 -0.037098 0.374848 29 H 0.008143 -0.000487 -0.004796 0.000012 -0.038250 0.378057 30 H 0.000000 0.000001 -0.000144 0.000000 0.004230 -0.026428 31 H 0.000000 0.000013 -0.000001 -0.000003 -0.005052 -0.036347 32 H 0.000000 -0.000003 0.000042 0.000000 -0.005514 -0.034132 33 H 0.000000 -0.000090 0.004957 -0.000048 -0.030857 -0.005195 34 H 0.000000 -0.000397 -0.004882 0.001131 -0.031206 0.005225 35 H 0.000000 0.000103 -0.007510 0.000015 -0.033558 -0.006174 36 H 0.005340 -0.033365 -0.008412 0.006602 0.000196 -0.000002 37 H 0.000149 -0.033986 -0.006005 -0.009521 0.000114 -0.000001 38 H -0.000008 0.004261 -0.000115 0.000141 0.000001 0.000000 39 H -0.000009 -0.005288 0.000048 0.002224 0.000001 0.000000 40 H 0.000043 -0.007671 0.000194 -0.000819 0.000003 0.000000 13 14 15 16 17 18 1 C -0.000110 0.000160 -0.051745 -0.005989 -0.040228 0.004339 2 C -0.000004 0.000008 0.000229 0.000188 0.366572 -0.036353 3 C 0.000002 0.000000 -0.000129 0.000015 -0.045058 0.365945 4 C 0.000000 0.000000 0.000007 0.000009 0.005369 -0.042636 5 C -0.000010 0.000001 0.000103 -0.000058 0.000588 0.004497 6 C -0.000033 0.000060 -0.005097 -0.001588 0.004872 0.000910 7 O 0.000017 -0.000007 -0.005441 0.000033 -0.000053 0.000002 8 C -0.000059 0.000440 0.362912 -0.037506 -0.018340 -0.000158 9 C 0.004443 -0.038307 -0.048598 0.004374 0.000316 0.000002 10 C 0.000005 -0.000684 -0.055284 -0.007111 0.006915 0.000010 11 C -0.042128 0.372815 0.004234 -0.000124 -0.000067 -0.000001 12 C 0.366131 -0.052807 -0.000110 0.000001 0.000002 0.000000 13 C 4.927059 -0.004397 0.000001 0.000000 0.000000 0.000000 14 C -0.004397 4.967659 -0.000093 0.000002 -0.000008 0.000000 15 C 0.000001 -0.000093 4.976670 0.364258 0.000351 0.000002 16 C 0.000000 0.000002 0.364258 4.929853 -0.000112 0.000000 17 H 0.000000 -0.000008 0.000351 -0.000112 0.645790 -0.006834 18 H 0.000000 0.000000 0.000002 0.000000 -0.006834 0.639486 19 H 0.000000 0.000000 0.000000 0.000000 -0.000227 -0.005828 20 H 0.000000 0.000000 0.000002 0.000001 0.000017 -0.000186 21 H 0.000000 0.000043 0.000980 -0.000283 -0.000006 0.000000 22 H 0.000361 0.003124 -0.007180 0.000152 -0.000019 0.000000 23 H -0.000204 -0.010153 -0.005781 0.000015 -0.000014 0.000000 24 H 0.000004 -0.001260 0.005626 0.000135 0.001220 0.000001 25 H 0.000000 0.000069 -0.008408 0.002300 0.000981 0.000004 26 H 0.000000 -0.000156 -0.005827 -0.000434 -0.000040 0.000000 27 H -0.005707 -0.046148 0.000638 -0.000004 -0.000124 -0.000003 28 H -0.040433 -0.009245 0.000008 0.000000 0.000000 0.000000 29 H -0.035664 0.005550 -0.000044 0.000001 0.000000 0.000000 30 H 0.378889 0.000117 0.000000 0.000000 0.000000 0.000000 31 H 0.387225 -0.000779 0.000000 0.000000 0.000000 0.000000 32 H 0.386747 0.002281 0.000000 0.000000 0.000000 0.000000 33 H 0.001985 0.380226 0.000002 0.000000 0.000000 0.000000 34 H 0.000083 0.377359 -0.000036 0.000001 -0.000007 0.000000 35 H -0.000499 0.377873 0.000006 0.000000 0.000000 0.000000 36 H 0.000000 -0.000001 0.366715 -0.038626 -0.000026 0.000000 37 H 0.000000 -0.000024 0.372472 -0.039121 -0.000013 0.000000 38 H 0.000000 0.000000 -0.026107 0.377512 0.000004 0.000000 39 H 0.000000 0.000000 -0.035104 0.388134 -0.000124 0.000000 40 H 0.000000 0.000000 -0.034972 0.388347 -0.000002 -0.000004 19 20 21 22 23 24 1 C 0.000851 0.006482 -0.016689 -0.009502 0.005748 -0.006771 2 C 0.004802 0.000438 0.000077 -0.000352 -0.000027 0.000356 3 C -0.041711 0.004968 -0.000021 0.000017 0.000002 0.000082 4 C 0.365996 -0.041372 -0.000226 -0.000003 0.000000 -0.000006 5 C -0.039048 0.354102 0.007200 0.000010 0.000001 -0.000001 6 C 0.004513 -0.033424 -0.028326 0.003132 -0.000008 -0.000144 7 O -0.000070 -0.001232 0.291123 -0.005235 0.000201 0.000000 8 C 0.000009 -0.000157 0.007936 -0.038900 -0.029135 -0.023320 9 C 0.000000 0.000000 0.005282 0.353838 0.361724 -0.008194 10 C 0.000000 0.000002 0.000098 0.006814 -0.012248 0.376287 11 C 0.000000 0.000000 -0.001107 -0.045164 -0.038495 0.003449 12 C 0.000000 -0.000003 0.000065 -0.010454 0.001875 -0.000022 13 C 0.000000 0.000000 0.000000 0.000361 -0.000204 0.000004 14 C 0.000000 0.000000 0.000043 0.003124 -0.010153 -0.001260 15 C 0.000000 0.000002 0.000980 -0.007180 -0.005781 0.005626 16 C 0.000000 0.000001 -0.000283 0.000152 0.000015 0.000135 17 H -0.000227 0.000017 -0.000006 -0.000019 -0.000014 0.001220 18 H -0.005828 -0.000186 0.000000 0.000000 0.000000 0.000001 19 H 0.635163 -0.006765 0.000005 0.000000 0.000000 0.000000 20 H -0.006765 0.625646 -0.000159 0.000001 0.000000 0.000000 21 H 0.000005 -0.000159 0.391071 0.018347 -0.000708 0.000002 22 H 0.000000 0.000001 0.018347 0.685937 -0.031929 0.000029 23 H 0.000000 0.000000 -0.000708 -0.031929 0.643246 -0.000320 24 H 0.000000 0.000000 0.000002 0.000029 -0.000320 0.600901 25 H 0.000000 0.000000 -0.000002 -0.000222 0.000127 -0.033821 26 H 0.000000 0.000000 0.000012 0.000031 0.005332 -0.031285 27 H 0.000000 0.000000 0.000013 0.005120 0.004830 0.003810 28 H 0.000000 0.000000 -0.000086 0.004276 0.000688 0.000004 29 H -0.000001 0.000042 0.000169 0.001907 0.000075 -0.000004 30 H 0.000000 0.000000 -0.000001 -0.000020 0.000004 0.000000 31 H 0.000000 0.000000 -0.000002 0.000027 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000001 0.000006 0.000000 33 H 0.000000 0.000000 -0.000001 -0.000238 0.000299 0.000132 34 H 0.000000 0.000000 -0.000001 -0.000061 0.002293 0.001486 35 H 0.000000 0.000000 0.000000 0.000769 0.003538 0.000006 36 H 0.000000 0.000007 0.006489 0.002383 -0.000041 -0.000208 37 H 0.000000 0.000000 -0.000282 0.000156 0.005786 -0.000013 38 H 0.000000 0.000000 -0.000001 -0.000007 -0.000002 -0.000001 39 H 0.000000 0.000000 0.000019 0.000002 -0.000010 -0.000103 40 H 0.000000 -0.000001 -0.000023 0.000004 0.000001 -0.000032 25 26 27 28 29 30 1 C -0.006984 0.004828 0.005297 0.000027 -0.000155 0.000000 2 C 0.000727 0.000495 0.004468 0.000000 -0.000083 0.000000 3 C 0.000142 -0.000012 0.000197 0.000000 0.000021 0.000000 4 C -0.000009 0.000000 -0.000055 0.000000 0.000005 0.000000 5 C -0.000001 0.000002 -0.000165 0.000002 -0.000370 0.000000 6 C -0.000161 -0.000094 -0.000448 0.000004 0.001048 -0.000002 7 O 0.000001 -0.000001 -0.000053 0.000012 0.008143 0.000000 8 C -0.023348 -0.030844 -0.004203 0.000148 -0.000487 0.000001 9 C 0.005673 -0.006647 -0.061498 -0.007225 -0.004796 -0.000144 10 C 0.374776 0.374006 -0.002874 -0.000017 0.000012 0.000000 11 C 0.000028 -0.000480 0.395265 -0.037098 -0.038250 0.004230 12 C -0.000002 -0.000008 -0.046257 0.374848 0.378057 -0.026428 13 C 0.000000 0.000000 -0.005707 -0.040433 -0.035664 0.378889 14 C 0.000069 -0.000156 -0.046148 -0.009245 0.005550 0.000117 15 C -0.008408 -0.005827 0.000638 0.000008 -0.000044 0.000000 16 C 0.002300 -0.000434 -0.000004 0.000000 0.000001 0.000000 17 H 0.000981 -0.000040 -0.000124 0.000000 0.000000 0.000000 18 H 0.000004 0.000000 -0.000003 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000042 0.000000 21 H -0.000002 0.000012 0.000013 -0.000086 0.000169 -0.000001 22 H -0.000222 0.000031 0.005120 0.004276 0.001907 -0.000020 23 H 0.000127 0.005332 0.004830 0.000688 0.000075 0.000004 24 H -0.033821 -0.031285 0.003810 0.000004 -0.000004 0.000000 25 H 0.605278 -0.030458 -0.000212 0.000000 0.000000 0.000000 26 H -0.030458 0.619838 0.000073 0.000001 -0.000001 0.000000 27 H -0.000212 0.000073 0.646481 0.006779 -0.004593 0.000016 28 H 0.000000 0.000001 0.006779 0.656958 -0.038585 -0.002516 29 H 0.000000 -0.000001 -0.004593 -0.038585 0.626603 -0.004227 30 H 0.000000 0.000000 0.000016 -0.002516 -0.004227 0.612717 31 H 0.000000 0.000000 0.005924 0.005665 -0.004322 -0.031395 32 H 0.000000 0.000000 -0.000326 -0.005464 0.005193 -0.032084 33 H -0.000001 0.000007 -0.004007 -0.000099 0.000011 -0.000118 34 H -0.000006 0.000898 -0.003733 -0.000029 -0.000207 0.000000 35 H -0.000002 0.000000 0.005963 0.006445 0.000000 -0.000026 36 H 0.000017 0.000028 0.000011 0.000001 -0.000064 0.000000 37 H -0.000022 0.004844 -0.000006 0.000000 -0.000001 0.000000 38 H -0.000113 -0.000042 0.000000 0.000000 0.000000 0.000000 39 H 0.002737 0.000400 -0.000001 0.000000 0.000000 0.000000 40 H 0.000636 0.000066 -0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000006 0.000001 0.000013 0.000065 -0.000015 -0.014397 2 C 0.000006 0.000000 0.000005 -0.000009 -0.000001 -0.000357 3 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000033 4 C 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000009 5 C 0.000010 0.000000 0.000000 0.000000 0.000000 -0.000085 6 C 0.000021 0.000000 0.000000 0.000000 -0.000002 0.003115 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.005340 8 C 0.000013 -0.000003 -0.000090 -0.000397 0.000103 -0.033365 9 C -0.000001 0.000042 0.004957 -0.004882 -0.007510 -0.008412 10 C -0.000003 0.000000 -0.000048 0.001131 0.000015 0.006602 11 C -0.005052 -0.005514 -0.030857 -0.031206 -0.033558 0.000196 12 C -0.036347 -0.034132 -0.005195 0.005225 -0.006174 -0.000002 13 C 0.387225 0.386747 0.001985 0.000083 -0.000499 0.000000 14 C -0.000779 0.002281 0.380226 0.377359 0.377873 -0.000001 15 C 0.000000 0.000000 0.000002 -0.000036 0.000006 0.366715 16 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.038626 17 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000026 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 21 H -0.000002 0.000000 -0.000001 -0.000001 0.000000 0.006489 22 H 0.000027 -0.000001 -0.000238 -0.000061 0.000769 0.002383 23 H 0.000000 0.000006 0.000299 0.002293 0.003538 -0.000041 24 H 0.000000 0.000000 0.000132 0.001486 0.000006 -0.000208 25 H 0.000000 0.000000 -0.000001 -0.000006 -0.000002 0.000017 26 H 0.000000 0.000000 0.000007 0.000898 0.000000 0.000028 27 H 0.005924 -0.000326 -0.004007 -0.003733 0.005963 0.000011 28 H 0.005665 -0.005464 -0.000099 -0.000029 0.006445 0.000001 29 H -0.004322 0.005193 0.000011 -0.000207 0.000000 -0.000064 30 H -0.031395 -0.032084 -0.000118 0.000000 -0.000026 0.000000 31 H 0.605042 -0.033800 0.000556 -0.000026 0.000099 0.000000 32 H -0.033800 0.611781 0.002266 -0.000138 0.000353 0.000000 33 H 0.000556 0.002266 0.610412 -0.030602 -0.032778 0.000000 34 H -0.000026 -0.000138 -0.030602 0.616959 -0.032860 0.000000 35 H 0.000099 0.000353 -0.032778 -0.032860 0.620264 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.665896 37 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.036767 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005122 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.005330 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003849 37 38 39 40 1 C 0.006313 0.000236 -0.000702 0.008240 2 C -0.000033 0.000016 -0.000004 0.002035 3 C 0.000002 0.000000 -0.000003 -0.000018 4 C 0.000000 0.000000 -0.000001 -0.000031 5 C 0.000001 -0.000001 0.000005 -0.000085 6 C 0.000009 0.000038 0.000036 0.001183 7 O 0.000149 -0.000008 -0.000009 0.000043 8 C -0.033986 0.004261 -0.005288 -0.007671 9 C -0.006005 -0.000115 0.000048 0.000194 10 C -0.009521 0.000141 0.002224 -0.000819 11 C 0.000114 0.000001 0.000001 0.000003 12 C -0.000001 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C -0.000024 0.000000 0.000000 0.000000 15 C 0.372472 -0.026107 -0.035104 -0.034972 16 C -0.039121 0.377512 0.388134 0.388347 17 H -0.000013 0.000004 -0.000124 -0.000002 18 H 0.000000 0.000000 0.000000 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 21 H -0.000282 -0.000001 0.000019 -0.000023 22 H 0.000156 -0.000007 0.000002 0.000004 23 H 0.005786 -0.000002 -0.000010 0.000001 24 H -0.000013 -0.000001 -0.000103 -0.000032 25 H -0.000022 -0.000113 0.002737 0.000636 26 H 0.004844 -0.000042 0.000400 0.000066 27 H -0.000006 0.000000 -0.000001 -0.000001 28 H 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H -0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H -0.036767 -0.005122 0.005330 -0.003849 37 H 0.647117 -0.002355 -0.005463 0.005452 38 H -0.002355 0.611734 -0.031795 -0.029923 39 H -0.005463 -0.031795 0.607447 -0.032007 40 H 0.005452 -0.029923 -0.032007 0.580810 Mulliken atomic charges: 1 1 C 0.123320 2 C -0.138730 3 C -0.096456 4 C -0.090353 5 C -0.096957 6 C 0.259691 7 O -0.566753 8 C -0.052394 9 C -0.181589 10 C -0.319885 11 C -0.032333 12 C -0.187284 13 C -0.323703 14 C -0.323717 15 C -0.165260 16 C -0.324372 17 H 0.078307 18 H 0.076804 19 H 0.082310 20 H 0.091591 21 H 0.318991 22 H 0.062850 23 H 0.093285 24 H 0.111975 25 H 0.110273 26 H 0.095469 27 H 0.095533 28 H 0.084932 29 H 0.105018 30 H 0.100986 31 H 0.107130 32 H 0.102790 33 H 0.103163 34 H 0.098701 35 H 0.097992 36 H 0.079170 37 H 0.091202 38 H 0.101649 39 H 0.104229 40 H 0.122425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.123320 2 C -0.060423 3 C -0.019652 4 C -0.008043 5 C -0.005365 6 C 0.259691 7 O -0.247762 8 C -0.052394 9 C -0.025453 10 C -0.002168 11 C 0.063200 12 C 0.002665 13 C -0.012797 14 C -0.023861 15 C 0.005111 16 C 0.003931 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): = 3821.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6343 Y= -1.3598 Z= 0.6175 Tot= 1.6225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.0531 YY= -97.5010 ZZ= -99.8370 XY= 1.1821 XZ= 2.2935 YZ= 2.0589 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2561 YY= 2.2960 ZZ= -0.0400 XY= 1.1821 XZ= 2.2935 YZ= 2.0589 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8503 YYY= 8.5996 ZZZ= 1.1260 XYY= 11.7557 XXY= 4.2522 XXZ= -1.7091 XZZ= 0.8661 YZZ= -3.7172 YYZ= -3.5883 XYZ= 2.4648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2677.2729 YYYY= -1753.2020 ZZZZ= -811.0886 XXXY= 2.9002 XXXZ= -4.4730 YYYX= 42.8545 YYYZ= -10.7242 ZZZX= 17.4103 ZZZY= 15.4840 XXYY= -716.3730 XXZZ= -568.9302 YYZZ= -429.9151 XXYZ= 6.8906 YYXZ= 4.5984 ZZXY= 1.9516 N-N= 1.188270717538D+03 E-N=-3.908601218211D+03 KE= 6.551281061841D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357886 0.000458698 0.000005249 2 6 -0.002560537 0.002103713 0.000025336 3 6 -0.000116019 0.002805989 -0.000001629 4 6 0.002553022 0.001608845 0.000036591 5 6 0.002773010 -0.001086792 -0.000007919 6 6 0.000166951 0.003845027 0.000244447 7 8 0.003439872 -0.005779723 0.000147257 8 6 0.000135952 0.000223237 0.000076444 9 6 -0.001055379 -0.003595631 0.000030903 10 6 -0.003242392 0.002175023 -0.000003370 11 6 0.000681217 0.002083801 0.000194497 12 6 0.001668570 -0.001840398 0.000701602 13 6 0.000994522 0.000683657 -0.002407836 14 6 -0.002579763 0.000583178 -0.001605017 15 6 -0.000256924 -0.003342297 0.000500077 16 6 0.000117557 0.000929731 0.002900798 17 1 0.000095477 0.000464358 -0.000005296 18 1 -0.000043993 0.001009293 0.000003852 19 1 0.000859936 0.000549140 0.000000090 20 1 0.000803981 -0.000370984 0.000001677 21 1 -0.002028274 -0.002622106 -0.000345057 22 1 0.000087163 -0.000322147 0.000193863 23 1 -0.000371350 -0.000458033 -0.000062559 24 1 -0.000421467 0.000457945 -0.000151213 25 1 -0.000382633 0.000463743 0.000178492 26 1 -0.000874675 -0.000091367 0.000051632 27 1 -0.000054965 0.000240340 -0.000449065 28 1 -0.000059709 -0.001054703 -0.000186193 29 1 0.000692094 -0.000332218 0.000219489 30 1 0.000948190 -0.000401213 -0.000628480 31 1 0.000312713 0.001172174 -0.000057312 32 1 -0.000592398 0.000126079 -0.000810133 33 1 -0.000196698 0.000366649 -0.000854092 34 1 -0.000809658 0.000318987 0.000227435 35 1 -0.000515769 -0.000926744 -0.000323744 36 1 0.000201109 -0.000485101 0.000126497 37 1 -0.000626774 -0.000589469 0.000264273 38 1 -0.000003173 -0.000563595 0.000986152 39 1 -0.000674164 0.000679848 0.000356838 40 1 0.000577491 0.000513068 0.000425426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779723 RMS 0.001307702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008515164 RMS 0.001591411 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 0.00252 0.00290 Eigenvalues --- 0.00303 0.00375 0.00441 0.00449 0.01271 Eigenvalues --- 0.02015 0.02067 0.02140 0.02168 0.02179 Eigenvalues --- 0.02213 0.02222 0.02237 0.02257 0.02996 Eigenvalues --- 0.03199 0.03326 0.03393 0.04602 0.04728 Eigenvalues --- 0.04736 0.04786 0.04829 0.04848 0.04986 Eigenvalues --- 0.05262 0.05412 0.05433 0.05442 0.05498 Eigenvalues --- 0.05527 0.05590 0.05621 0.05632 0.08713 Eigenvalues --- 0.08871 0.08963 0.12476 0.12587 0.12669 Eigenvalues --- 0.14692 0.15053 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 0.16814 Eigenvalues --- 0.17045 0.21861 0.21936 0.21940 0.22000 Eigenvalues --- 0.22486 0.24465 0.24994 0.25000 0.27108 Eigenvalues --- 0.27319 0.27981 0.28619 0.28875 0.28965 Eigenvalues --- 0.29462 0.29932 0.29991 0.33807 0.33813 Eigenvalues --- 0.33877 0.34010 0.34040 0.34161 0.34166 Eigenvalues --- 0.34174 0.34316 0.34394 0.34405 0.34460 Eigenvalues --- 0.34467 0.34473 0.34489 0.34501 0.34513 Eigenvalues --- 0.34519 0.34651 0.35435 0.35495 0.35513 Eigenvalues --- 0.35702 0.41476 0.42170 0.45202 0.46590 Eigenvalues --- 0.46898 0.47725 0.52317 0.554471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.73189078D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03341668 RMS(Int)= 0.00009185 Iteration 2 RMS(Cart)= 0.00021724 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64845 0.00495 0.00000 0.01096 0.01097 2.65942 R2 2.66720 0.00591 0.00000 0.01362 0.01362 2.68083 R3 2.90805 0.00694 0.00000 0.02409 0.02409 2.93214 R4 2.62722 0.00381 0.00000 0.00796 0.00796 2.63518 R5 2.04550 0.00014 0.00000 0.00040 0.00040 2.04590 R6 2.62583 0.00347 0.00000 0.00713 0.00712 2.63295 R7 2.04878 0.00101 0.00000 0.00284 0.00284 2.05162 R8 2.61817 0.00359 0.00000 0.00735 0.00735 2.62552 R9 2.04974 0.00102 0.00000 0.00287 0.00287 2.05260 R10 2.63669 0.00438 0.00000 0.00948 0.00948 2.64616 R11 2.04850 0.00088 0.00000 0.00246 0.00246 2.05096 R12 2.57597 0.00852 0.00000 0.01622 0.01622 2.59220 R13 1.81436 0.00303 0.00000 0.00545 0.00545 1.81981 R14 2.94132 0.00670 0.00000 0.02456 0.02456 2.96588 R15 2.90076 0.00573 0.00000 0.01965 0.01965 2.92042 R16 2.93652 0.00625 0.00000 0.02274 0.02274 2.95926 R17 2.92179 0.00587 0.00000 0.02084 0.02084 2.94263 R18 2.07657 0.00032 0.00000 0.00095 0.00095 2.07752 R19 2.07263 0.00052 0.00000 0.00152 0.00152 2.07416 R20 2.06513 0.00039 0.00000 0.00112 0.00112 2.06625 R21 2.06245 0.00044 0.00000 0.00125 0.00125 2.06371 R22 2.06670 0.00078 0.00000 0.00227 0.00227 2.06896 R23 2.90264 0.00525 0.00000 0.01806 0.01806 2.92070 R24 2.89049 0.00483 0.00000 0.01631 0.01631 2.90680 R25 2.07539 0.00015 0.00000 0.00044 0.00044 2.07583 R26 2.87982 0.00449 0.00000 0.01488 0.01488 2.89469 R27 2.07647 0.00105 0.00000 0.00309 0.00309 2.07956 R28 2.07038 0.00070 0.00000 0.00203 0.00203 2.07241 R29 2.06561 0.00119 0.00000 0.00343 0.00343 2.06904 R30 2.06800 0.00119 0.00000 0.00346 0.00346 2.07146 R31 2.06540 0.00098 0.00000 0.00284 0.00284 2.06824 R32 2.06494 0.00090 0.00000 0.00260 0.00260 2.06753 R33 2.06652 0.00086 0.00000 0.00248 0.00248 2.06900 R34 2.07051 0.00108 0.00000 0.00315 0.00315 2.07366 R35 2.88099 0.00481 0.00000 0.01597 0.01597 2.89696 R36 2.07060 0.00048 0.00000 0.00141 0.00141 2.07200 R37 2.07313 0.00083 0.00000 0.00243 0.00243 2.07556 R38 2.06549 0.00112 0.00000 0.00324 0.00324 2.06873 R39 2.06463 0.00098 0.00000 0.00282 0.00282 2.06746 R40 2.06473 0.00079 0.00000 0.00228 0.00228 2.06701 A1 2.02385 -0.00109 0.00000 -0.00393 -0.00393 2.01992 A2 2.11786 -0.00013 0.00000 -0.00075 -0.00075 2.11711 A3 2.14128 0.00122 0.00000 0.00461 0.00460 2.14589 A4 2.14831 0.00058 0.00000 0.00259 0.00259 2.15089 A5 2.07697 0.00017 0.00000 0.00155 0.00155 2.07852 A6 2.05791 -0.00075 0.00000 -0.00414 -0.00414 2.05377 A7 2.08486 0.00025 0.00000 0.00055 0.00055 2.08540 A8 2.09118 -0.00012 0.00000 -0.00023 -0.00022 2.09096 A9 2.10715 -0.00013 0.00000 -0.00032 -0.00032 2.10682 A10 2.08314 -0.00008 0.00000 -0.00100 -0.00101 2.08213 A11 2.10743 0.00002 0.00000 0.00037 0.00037 2.10780 A12 2.09260 0.00006 0.00000 0.00064 0.00064 2.09324 A13 2.10764 0.00048 0.00000 0.00204 0.00204 2.10968 A14 2.12287 -0.00033 0.00000 -0.00154 -0.00154 2.12132 A15 2.05267 -0.00016 0.00000 -0.00050 -0.00050 2.05218 A16 2.11852 -0.00015 0.00000 -0.00023 -0.00023 2.11830 A17 2.16677 0.00159 0.00000 0.00613 0.00612 2.17289 A18 1.99789 -0.00144 0.00000 -0.00590 -0.00590 1.99199 A19 1.90993 0.00250 0.00000 0.01547 0.01547 1.92540 A20 1.95659 0.00029 0.00000 0.00454 0.00454 1.96113 A21 1.94592 0.00024 0.00000 0.00450 0.00449 1.95041 A22 1.92968 0.00000 0.00000 0.00031 0.00032 1.92999 A23 1.85723 -0.00012 0.00000 -0.00130 -0.00133 1.85590 A24 1.88978 -0.00028 0.00000 -0.00477 -0.00478 1.88500 A25 1.88123 -0.00018 0.00000 -0.00388 -0.00389 1.87734 A26 2.02710 0.00291 0.00000 0.01493 0.01492 2.04201 A27 1.94030 -0.00104 0.00000 -0.00395 -0.00397 1.93633 A28 1.86135 -0.00076 0.00000 -0.00259 -0.00259 1.85876 A29 1.89743 -0.00077 0.00000 -0.00171 -0.00172 1.89571 A30 1.91769 -0.00095 0.00000 -0.00432 -0.00433 1.91336 A31 1.80692 0.00032 0.00000 -0.00469 -0.00471 1.80221 A32 1.95325 0.00053 0.00000 0.00341 0.00341 1.95665 A33 1.96300 0.00041 0.00000 0.00245 0.00245 1.96546 A34 1.90557 0.00037 0.00000 0.00226 0.00225 1.90782 A35 1.88140 -0.00052 0.00000 -0.00319 -0.00319 1.87821 A36 1.87990 -0.00044 0.00000 -0.00252 -0.00252 1.87738 A37 1.87742 -0.00043 0.00000 -0.00291 -0.00291 1.87451 A38 1.93207 0.00028 0.00000 0.00353 0.00353 1.93559 A39 1.94117 -0.00009 0.00000 0.00082 0.00081 1.94198 A40 1.88262 0.00010 0.00000 0.00173 0.00173 1.88435 A41 1.95357 -0.00003 0.00000 0.00038 0.00037 1.95394 A42 1.86452 -0.00015 0.00000 -0.00246 -0.00247 1.86205 A43 1.88625 -0.00013 0.00000 -0.00430 -0.00430 1.88195 A44 2.00464 0.00110 0.00000 0.00596 0.00596 2.01060 A45 1.89708 -0.00027 0.00000 -0.00023 -0.00023 1.89685 A46 1.89182 -0.00011 0.00000 0.00111 0.00111 1.89293 A47 1.91248 -0.00034 0.00000 -0.00157 -0.00158 1.91090 A48 1.89996 -0.00048 0.00000 -0.00262 -0.00263 1.89733 A49 1.85170 0.00004 0.00000 -0.00335 -0.00336 1.84834 A50 1.93456 0.00018 0.00000 0.00114 0.00114 1.93570 A51 1.93732 0.00023 0.00000 0.00137 0.00136 1.93868 A52 1.95796 0.00025 0.00000 0.00159 0.00159 1.95955 A53 1.87687 -0.00022 0.00000 -0.00140 -0.00140 1.87548 A54 1.87265 -0.00022 0.00000 -0.00120 -0.00120 1.87145 A55 1.88105 -0.00027 0.00000 -0.00178 -0.00178 1.87927 A56 1.95373 0.00031 0.00000 0.00203 0.00202 1.95575 A57 1.94182 0.00027 0.00000 0.00170 0.00170 1.94352 A58 1.93332 0.00021 0.00000 0.00120 0.00120 1.93452 A59 1.87505 -0.00030 0.00000 -0.00165 -0.00165 1.87339 A60 1.88022 -0.00028 0.00000 -0.00173 -0.00173 1.87849 A61 1.87638 -0.00027 0.00000 -0.00187 -0.00187 1.87451 A62 2.02112 0.00207 0.00000 0.01067 0.01067 2.03178 A63 1.92137 -0.00051 0.00000 -0.00051 -0.00052 1.92085 A64 1.87692 -0.00042 0.00000 -0.00069 -0.00068 1.87624 A65 1.88087 -0.00067 0.00000 -0.00236 -0.00238 1.87849 A66 1.91279 -0.00082 0.00000 -0.00470 -0.00472 1.90807 A67 1.84281 0.00020 0.00000 -0.00371 -0.00373 1.83908 A68 1.92424 0.00010 0.00000 0.00032 0.00032 1.92456 A69 1.95756 0.00026 0.00000 0.00173 0.00173 1.95929 A70 1.94143 0.00046 0.00000 0.00303 0.00303 1.94446 A71 1.87173 -0.00023 0.00000 -0.00181 -0.00181 1.86992 A72 1.88162 -0.00031 0.00000 -0.00208 -0.00208 1.87954 A73 1.88416 -0.00034 0.00000 -0.00153 -0.00154 1.88262 D1 -0.00693 0.00001 0.00000 0.00107 0.00106 -0.00587 D2 3.13698 0.00001 0.00000 0.00128 0.00127 3.13825 D3 3.11450 -0.00004 0.00000 -0.00285 -0.00284 3.11166 D4 -0.02477 -0.00003 0.00000 -0.00264 -0.00263 -0.02740 D5 0.01011 -0.00001 0.00000 -0.00106 -0.00106 0.00905 D6 -3.13179 -0.00001 0.00000 -0.00079 -0.00078 -3.13258 D7 -3.11103 0.00005 0.00000 0.00298 0.00299 -3.10804 D8 0.03025 0.00005 0.00000 0.00326 0.00326 0.03351 D9 2.12002 0.00014 0.00000 -0.00045 -0.00044 2.11958 D10 0.03981 -0.00008 0.00000 -0.00495 -0.00495 0.03485 D11 -2.05269 -0.00001 0.00000 -0.00323 -0.00322 -2.05592 D12 -1.04311 0.00006 0.00000 -0.00474 -0.00474 -1.04785 D13 -3.12332 -0.00015 0.00000 -0.00924 -0.00925 -3.13257 D14 1.06737 -0.00009 0.00000 -0.00752 -0.00752 1.05985 D15 -0.00174 0.00000 0.00000 -0.00048 -0.00048 -0.00221 D16 -3.14085 0.00000 0.00000 -0.00014 -0.00014 -3.14099 D17 3.13756 -0.00001 0.00000 -0.00068 -0.00068 3.13688 D18 -0.00156 0.00000 0.00000 -0.00034 -0.00034 -0.00190 D19 0.00750 0.00000 0.00000 -0.00015 -0.00015 0.00735 D20 -3.13874 0.00000 0.00000 0.00005 0.00004 -3.13870 D21 -3.13660 0.00000 0.00000 -0.00049 -0.00049 -3.13709 D22 0.00035 0.00000 0.00000 -0.00029 -0.00029 0.00005 D23 -0.00433 0.00000 0.00000 0.00015 0.00015 -0.00418 D24 3.13341 0.00000 0.00000 0.00034 0.00034 3.13376 D25 -3.14131 0.00000 0.00000 -0.00005 -0.00005 -3.14136 D26 -0.00357 0.00000 0.00000 0.00015 0.00015 -0.00342 D27 -0.00479 0.00000 0.00000 0.00047 0.00047 -0.00432 D28 3.13709 0.00000 0.00000 0.00022 0.00022 3.13731 D29 3.14050 0.00000 0.00000 0.00029 0.00029 3.14079 D30 -0.00081 0.00000 0.00000 0.00004 0.00004 -0.00077 D31 0.11970 0.00004 0.00000 0.00146 0.00146 0.12116 D32 -3.02218 0.00004 0.00000 0.00172 0.00172 -3.02046 D33 -0.90890 -0.00026 0.00000 -0.01307 -0.01307 -0.92197 D34 1.27254 0.00014 0.00000 -0.00668 -0.00669 1.26585 D35 -3.05259 -0.00039 0.00000 -0.01549 -0.01549 -3.06807 D36 1.22271 0.00014 0.00000 -0.00564 -0.00564 1.21707 D37 -2.87904 0.00054 0.00000 0.00075 0.00074 -2.87829 D38 -0.92098 0.00000 0.00000 -0.00805 -0.00805 -0.92903 D39 -3.04226 -0.00026 0.00000 -0.01311 -0.01311 -3.05537 D40 -0.86082 0.00014 0.00000 -0.00672 -0.00672 -0.86755 D41 1.09723 -0.00039 0.00000 -0.01553 -0.01552 1.08171 D42 1.09139 0.00012 0.00000 0.00228 0.00228 1.09367 D43 -1.02965 0.00012 0.00000 0.00216 0.00216 -1.02749 D44 -3.11224 0.00015 0.00000 0.00275 0.00275 -3.10949 D45 -1.04697 -0.00030 0.00000 -0.00516 -0.00516 -1.05212 D46 3.11518 -0.00031 0.00000 -0.00528 -0.00528 3.10990 D47 1.03260 -0.00028 0.00000 -0.00469 -0.00469 1.02790 D48 -3.07093 0.00016 0.00000 0.00288 0.00288 -3.06805 D49 1.09121 0.00015 0.00000 0.00276 0.00276 1.09397 D50 -0.99137 0.00019 0.00000 0.00335 0.00335 -0.98802 D51 1.03669 0.00007 0.00000 0.00258 0.00258 1.03927 D52 -1.10175 -0.00016 0.00000 -0.00178 -0.00179 -1.10354 D53 -3.10114 0.00010 0.00000 0.00325 0.00325 -3.09789 D54 -3.09675 0.00026 0.00000 0.00526 0.00526 -3.09149 D55 1.04799 0.00002 0.00000 0.00090 0.00089 1.04888 D56 -0.95140 0.00028 0.00000 0.00593 0.00593 -0.94547 D57 -1.09424 -0.00011 0.00000 -0.00065 -0.00064 -1.09489 D58 3.05050 -0.00034 0.00000 -0.00501 -0.00501 3.04549 D59 1.05111 -0.00008 0.00000 0.00002 0.00003 1.05114 D60 2.12098 -0.00004 0.00000 0.00606 0.00607 2.12704 D61 -1.97878 0.00006 0.00000 0.00977 0.00978 -1.96900 D62 0.08680 -0.00008 0.00000 0.00607 0.00608 0.09288 D63 -0.08218 -0.00023 0.00000 0.00125 0.00125 -0.08094 D64 2.10125 -0.00012 0.00000 0.00496 0.00496 2.10621 D65 -2.11636 -0.00027 0.00000 0.00127 0.00126 -2.11510 D66 -2.04831 0.00029 0.00000 0.00994 0.00993 -2.03837 D67 0.13513 0.00040 0.00000 0.01365 0.01365 0.14877 D68 2.20070 0.00025 0.00000 0.00995 0.00995 2.21065 D69 -3.01310 0.00003 0.00000 0.00946 0.00946 -3.00364 D70 1.12098 -0.00009 0.00000 0.00748 0.00748 1.12846 D71 -0.88430 0.00007 0.00000 0.01097 0.01097 -0.87333 D72 1.09369 -0.00005 0.00000 0.00545 0.00545 1.09914 D73 -1.05543 -0.00016 0.00000 0.00348 0.00348 -1.05195 D74 -3.06070 0.00000 0.00000 0.00696 0.00697 -3.05374 D75 -0.96776 0.00021 0.00000 0.01198 0.01198 -0.95578 D76 -3.11687 0.00010 0.00000 0.01001 0.01000 -3.10687 D77 1.16104 0.00026 0.00000 0.01349 0.01349 1.17453 D78 3.05422 -0.00008 0.00000 -0.00056 -0.00056 3.05367 D79 0.95605 -0.00011 0.00000 -0.00101 -0.00101 0.95504 D80 -1.13007 -0.00008 0.00000 -0.00057 -0.00057 -1.13063 D81 -1.05762 0.00020 0.00000 0.00497 0.00497 -1.05265 D82 3.12739 0.00018 0.00000 0.00452 0.00452 3.13191 D83 1.04127 0.00020 0.00000 0.00496 0.00496 1.04624 D84 0.99083 -0.00007 0.00000 -0.00049 -0.00049 0.99034 D85 -1.10734 -0.00010 0.00000 -0.00095 -0.00094 -1.10828 D86 3.08973 -0.00007 0.00000 -0.00050 -0.00050 3.08923 D87 3.06832 0.00002 0.00000 -0.00027 -0.00027 3.06805 D88 0.98371 0.00003 0.00000 -0.00015 -0.00016 0.98355 D89 -1.12190 0.00004 0.00000 0.00007 0.00007 -1.12183 D90 -1.07401 0.00018 0.00000 0.00249 0.00249 -1.07152 D91 3.12457 0.00019 0.00000 0.00261 0.00260 3.12717 D92 1.01896 0.00020 0.00000 0.00283 0.00282 1.02178 D93 0.94394 -0.00023 0.00000 -0.00384 -0.00383 0.94011 D94 -1.14067 -0.00023 0.00000 -0.00372 -0.00372 -1.14439 D95 3.03691 -0.00021 0.00000 -0.00350 -0.00350 3.03341 D96 -3.07571 -0.00002 0.00000 -0.00354 -0.00354 -3.07925 D97 1.12297 0.00003 0.00000 -0.00260 -0.00260 1.12037 D98 -0.98925 -0.00004 0.00000 -0.00398 -0.00399 -0.99324 D99 -0.91599 0.00024 0.00000 0.00148 0.00147 -0.91452 D100 -3.00049 0.00030 0.00000 0.00242 0.00242 -2.99808 D101 1.17047 0.00022 0.00000 0.00103 0.00103 1.17150 D102 1.08112 -0.00030 0.00000 -0.00658 -0.00657 1.07455 D103 -1.00338 -0.00025 0.00000 -0.00564 -0.00563 -1.00900 D104 -3.11560 -0.00033 0.00000 -0.00703 -0.00702 -3.12261 Item Value Threshold Converged? Maximum Force 0.008515 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.120407 0.001800 NO RMS Displacement 0.033525 0.001200 NO Predicted change in Energy=-8.735570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017133 0.016429 0.012956 2 6 0 0.018771 1.423729 0.015667 3 6 0 1.185963 2.186668 0.028148 4 6 0 2.423489 1.546640 0.041291 5 6 0 2.470910 0.158108 0.032808 6 6 0 1.294350 -0.601003 0.016326 7 8 0 1.501849 -1.956896 0.004270 8 6 0 -1.309302 -0.788213 0.038573 9 6 0 -1.452663 -1.742853 -1.198909 10 6 0 -2.543603 0.141459 0.015656 11 6 0 -1.274547 -1.104943 -2.608214 12 6 0 -0.131981 -1.796492 -3.386083 13 6 0 0.255353 -1.126934 -4.708237 14 6 0 -2.595426 -1.115499 -3.396417 15 6 0 -1.398892 -1.660731 1.335862 16 6 0 -1.348899 -0.906657 2.669647 17 1 0 -0.926668 1.951210 0.010148 18 1 0 1.122189 3.270463 0.030188 19 1 0 3.345694 2.120392 0.053853 20 1 0 3.414697 -0.377789 0.035267 21 1 0 0.667119 -2.421848 -0.115815 22 1 0 -0.771520 -2.601586 -1.113750 23 1 0 -2.446921 -2.201873 -1.124967 24 1 0 -2.594504 0.735344 -0.901001 25 1 0 -2.563275 0.834146 0.859700 26 1 0 -3.454120 -0.464282 0.067906 27 1 0 -0.973489 -0.057545 -2.470439 28 1 0 -0.416393 -2.842823 -3.573979 29 1 0 0.753097 -1.837100 -2.739806 30 1 0 1.116506 -1.627921 -5.162342 31 1 0 0.529901 -0.077132 -4.552917 32 1 0 -0.557866 -1.152919 -5.440256 33 1 0 -2.507286 -0.591726 -4.352934 34 1 0 -3.399983 -0.632152 -2.832685 35 1 0 -2.915163 -2.143536 -3.608675 36 1 0 -0.593788 -2.405006 1.344793 37 1 0 -2.330364 -2.240086 1.280571 38 1 0 -1.354868 -1.613628 3.505460 39 1 0 -2.208210 -0.242733 2.802819 40 1 0 -0.441392 -0.301683 2.752516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407303 0.000000 3 C 2.465022 1.394478 0.000000 4 C 2.851824 2.407993 1.393298 0.000000 5 C 2.457944 2.759542 2.401284 1.389368 0.000000 6 C 1.418632 2.393040 2.789802 2.426509 1.400290 7 O 2.469507 3.691649 4.155656 3.622921 2.326614 8 C 1.551623 2.580114 3.882830 4.402871 3.896864 9 C 2.593065 3.696965 4.889698 5.232917 4.530475 10 C 2.563788 2.865306 4.253552 5.162093 5.014570 11 C 3.129927 3.866730 4.882542 5.265571 4.753813 12 C 3.855176 4.686625 5.409207 5.427141 4.720627 13 C 4.863506 5.373744 5.854857 5.865734 5.388649 14 C 4.441908 4.992396 6.077076 6.640356 6.248953 15 C 2.562825 3.642331 4.816023 5.154972 4.470066 16 C 3.126682 3.787457 4.792880 5.211318 4.762098 17 H 2.152706 1.082645 2.125788 3.374640 3.841778 18 H 3.436595 2.151318 1.085671 2.159877 3.392021 19 H 3.937975 3.399296 2.160900 1.086191 2.148546 20 H 3.420431 3.844238 3.397609 2.164707 1.085323 21 H 2.526709 3.902064 4.639865 4.342628 3.151495 22 H 2.957269 4.254797 5.297457 5.361901 4.409518 23 H 3.505324 4.530527 5.812643 6.255590 5.576290 24 H 2.858811 2.853657 4.154707 5.169755 5.183012 25 H 2.836219 2.779741 4.071558 5.103455 5.146240 26 H 3.504811 3.953263 5.344107 6.212149 5.957732 27 H 2.674706 3.059326 3.992827 4.519033 4.263406 28 H 4.607534 5.592709 6.390512 6.356296 5.509176 29 H 3.399251 4.331843 4.903024 4.687687 3.823496 30 H 5.540416 6.109776 6.441824 6.234087 5.658082 31 H 4.595528 4.835886 5.151831 5.227720 4.985151 32 H 5.606738 6.061247 6.640574 6.798783 6.391143 33 H 5.079718 5.433940 6.368159 6.942216 6.676782 34 H 4.493885 4.901799 6.095983 6.849795 6.580497 35 H 5.136148 5.871048 6.985441 7.445862 6.896937 36 H 2.830258 4.098904 5.097503 5.139901 4.205143 37 H 3.494203 4.532324 5.790447 6.202760 5.510034 38 H 4.091095 4.826083 5.743672 6.021938 5.462136 39 H 3.578079 3.937608 5.012105 5.681595 5.452320 40 H 2.795824 3.267895 4.032661 4.355982 4.011198 6 7 8 9 10 6 C 0.000000 7 O 1.371731 0.000000 8 C 2.610468 3.044595 0.000000 9 C 3.213518 3.197279 1.569475 0.000000 10 C 3.909110 4.557291 1.545418 2.493181 0.000000 11 C 3.706939 3.906311 2.665896 1.557175 3.169971 12 C 3.878145 3.766912 3.759119 2.555545 4.598196 13 C 4.865966 4.944725 5.009499 3.951210 5.635437 14 C 5.200180 5.390758 3.682442 2.555096 3.636602 15 C 3.180841 3.205487 1.565974 2.536671 2.510219 16 C 3.757699 4.041534 2.634037 3.959257 3.093466 17 H 3.383304 4.601197 2.766162 3.922319 2.426873 18 H 3.875316 5.241192 4.731286 5.768351 4.819638 19 H 3.408138 4.475098 5.489007 6.286358 6.213007 20 H 2.132148 2.480631 4.741795 5.203632 5.980916 21 H 1.930378 0.963003 2.568820 2.475399 4.110543 22 H 3.089858 2.614153 2.214809 1.099378 3.455450 23 H 4.226399 4.114361 2.155560 1.097596 2.607983 24 H 4.213134 4.984754 2.203581 2.744815 1.093412 25 H 4.201452 5.004688 2.208788 3.480265 1.092067 26 H 4.750718 5.176250 2.169340 2.691727 1.094848 27 H 3.409170 3.982337 2.634727 2.164869 2.947123 28 H 4.565380 4.155524 4.250793 2.815093 5.129956 29 H 3.068738 2.846916 3.615665 2.692327 4.730275 30 H 5.282499 5.191395 5.799928 4.724684 6.583219 31 H 4.662275 5.024554 4.997007 4.237282 5.510542 32 H 5.788748 5.876364 5.542132 4.374667 5.948575 33 H 5.791628 6.076353 4.556216 3.519261 4.429838 34 H 5.491320 5.816460 3.555196 2.773974 3.073256 35 H 5.765418 5.709483 4.209288 2.847179 4.300585 36 H 2.929901 2.527746 2.198225 2.765236 3.471724 37 H 4.174142 4.049074 2.166349 2.676831 2.705040 38 H 4.496423 4.531776 3.564084 4.707159 4.083155 39 H 4.490081 4.953258 2.957472 4.339935 2.833437 40 H 3.254093 3.750836 2.890582 4.325898 3.479378 11 12 13 14 15 11 C 0.000000 12 C 1.545567 0.000000 13 C 2.598303 1.531805 0.000000 14 C 1.538212 2.555859 3.138143 0.000000 15 C 3.984984 4.890835 6.289086 4.911561 0.000000 16 C 5.282107 6.240558 7.553497 6.196335 1.533006 17 H 4.039419 5.119686 5.756328 4.877924 3.876420 18 H 5.643552 6.238420 6.522361 6.693202 5.690106 19 H 6.231855 6.266527 6.540095 7.594225 6.200930 20 H 5.431920 5.128088 5.748349 6.960047 5.148604 21 H 3.422917 3.424075 4.789227 4.807607 2.637246 22 H 2.174028 2.494130 4.018632 3.278056 2.698037 23 H 2.185804 3.261277 4.614933 2.522250 2.728897 24 H 2.836109 4.318546 5.107329 3.106883 3.489158 25 H 4.176997 5.555008 6.541592 4.681525 2.794088 26 H 3.510356 4.974076 6.083654 3.628081 2.695026 27 H 1.098480 2.137866 2.767921 2.146481 4.152000 28 H 2.165493 1.100456 2.163806 2.786281 5.144822 29 H 2.159794 1.096671 2.151002 3.487757 4.612291 30 H 3.537543 2.177666 1.094889 4.142403 6.968139 31 H 2.845048 2.180777 1.096169 3.490468 6.395760 32 H 2.921711 2.194354 1.094463 2.886231 6.846968 33 H 2.197063 2.833431 2.836346 1.094090 5.893532 34 H 2.188925 3.513086 4.138114 1.094866 4.736995 35 H 2.184312 2.813554 3.506378 1.097335 5.194288 36 H 4.216617 4.792154 6.244492 5.305511 1.096456 37 H 4.186401 5.177580 6.617467 4.817590 1.098340 38 H 6.135325 7.001590 8.384182 7.030150 2.170555 39 H 5.558274 6.710246 7.954051 6.272334 2.194921 40 H 5.484231 6.325550 7.538523 6.565937 2.184199 16 17 18 19 20 16 C 0.000000 17 H 3.926655 0.000000 18 H 5.524613 2.436933 0.000000 19 H 6.168031 4.275933 2.503437 0.000000 20 H 5.469141 4.926694 4.308754 2.499203 0.000000 21 H 3.757516 4.656142 5.712339 5.275936 3.427855 22 H 4.185719 4.692033 6.275005 6.372740 4.877492 23 H 4.157202 4.565935 6.634712 7.322976 6.247559 24 H 4.122769 2.256147 4.594317 6.173819 6.182731 25 H 2.789447 2.155935 4.495150 6.100797 6.155049 26 H 3.375901 3.496563 5.906974 7.274490 6.869439 27 H 5.223256 3.192273 4.660541 5.456262 5.063329 28 H 6.603118 6.007421 7.261510 7.207494 5.812083 29 H 5.877609 4.973444 5.822052 5.494345 4.112753 30 H 8.242481 6.613576 7.138387 6.799104 5.818905 31 H 7.508890 5.201666 5.706316 5.829248 5.428064 32 H 8.152110 6.283195 7.232887 7.492501 6.809070 33 H 7.124443 5.291632 6.877598 7.812345 7.373735 34 H 5.878601 4.568670 6.623932 7.836629 7.397953 35 H 6.587896 5.815233 7.671566 8.413889 7.514208 36 H 2.137868 4.568227 6.073196 6.137204 4.678934 37 H 2.161212 4.599055 6.621913 7.261972 6.166414 38 H 1.094727 5.010851 6.485959 6.924722 6.026465 39 H 1.094050 3.775546 5.578672 6.632271 6.268546 40 H 1.093814 3.582122 4.755637 5.243209 4.717908 21 22 23 24 25 21 H 0.000000 22 H 1.760074 0.000000 23 H 3.280856 1.722459 0.000000 24 H 4.606795 3.808364 2.949439 0.000000 25 H 4.689197 4.348464 3.629029 1.763747 0.000000 26 H 4.566227 3.627771 2.335941 1.765453 1.762514 27 H 3.718303 2.890249 2.929068 2.391548 3.796361 28 H 3.648303 2.497406 3.245231 4.969131 6.147090 29 H 2.689730 2.356470 3.602898 4.604899 5.575869 30 H 5.128323 4.572063 5.415517 6.125001 7.474459 31 H 5.020398 4.460317 5.012668 4.874270 6.300363 32 H 5.608961 4.567596 4.826029 5.321491 6.903588 33 H 5.601729 4.188643 3.607768 3.699266 5.404424 34 H 5.208235 3.707051 2.507719 2.500049 4.060026 35 H 5.011015 3.321095 2.528134 3.965132 5.381151 36 H 1.929649 2.472785 3.094362 4.348362 3.821818 37 H 3.311772 2.879836 2.408664 3.698948 3.111637 38 H 4.225551 4.759565 4.793690 5.145023 3.801565 39 H 4.640526 4.792471 4.395761 3.850213 2.249767 40 H 3.735133 4.510715 4.761065 4.365719 3.061903 26 27 28 29 30 26 H 0.000000 27 H 3.572417 0.000000 28 H 5.305523 3.047282 0.000000 29 H 5.241044 2.494087 1.753576 0.000000 30 H 7.042739 3.752399 2.519655 2.458557 0.000000 31 H 6.113453 2.568516 3.082667 2.536666 1.766480 32 H 6.261179 3.192553 2.521662 3.078824 1.762493 33 H 4.522894 2.486297 3.169549 3.844897 3.854958 34 H 2.905949 2.519775 3.786607 4.325343 5.178564 35 H 4.077698 3.068719 2.595007 3.782191 4.351332 36 H 3.684881 4.495636 4.941404 4.338267 6.772870 37 H 2.426286 4.546942 5.252927 5.082673 7.332584 38 H 4.188631 6.186939 7.246386 6.595210 9.013250 39 H 3.013490 5.419048 7.115802 6.483211 8.741640 40 H 4.038576 5.255663 6.817812 5.826654 8.175018 31 32 33 34 35 31 H 0.000000 32 H 1.768594 0.000000 33 H 3.086957 2.301617 0.000000 34 H 4.325648 3.892076 1.763435 0.000000 35 H 4.126752 3.145292 1.768728 1.766775 0.000000 36 H 6.439305 6.899703 6.278021 5.335640 5.476677 37 H 6.847560 7.035141 5.872374 4.544053 4.925043 38 H 8.417280 8.992958 8.007915 6.731855 7.302482 39 H 7.850575 8.455788 7.170498 5.773289 6.724588 40 H 7.373139 8.237698 7.405367 6.329055 7.069421 36 37 38 39 40 36 H 0.000000 37 H 1.745571 0.000000 38 H 2.423634 2.508819 0.000000 39 H 3.067185 2.514275 1.761037 0.000000 40 H 2.535523 3.080949 1.767078 1.768517 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 -0.951369 -0.101725 0.237457 2 6 0 -1.402966 -0.541376 1.495737 3 6 0 -2.032093 -1.769718 1.695595 4 6 0 -2.237121 -2.619727 0.610824 5 6 0 -1.802112 -2.230189 -0.649878 6 6 0 -1.167630 -0.996729 -0.841763 7 8 0 -0.791238 -0.755389 -2.138579 8 6 0 -0.291791 1.291387 0.059333 9 6 0 1.162142 1.193616 -0.523563 10 6 0 -0.171422 2.044123 1.403661 11 6 0 2.158370 0.252530 0.215816 12 6 0 2.705665 -0.831580 -0.740192 13 6 0 3.546908 -1.924478 -0.073626 14 6 0 3.288753 1.052259 0.885715 15 6 0 -1.141757 2.183333 -0.907242 16 6 0 -2.587651 2.463668 -0.481904 17 1 0 -1.262641 0.097878 2.358167 18 1 0 -2.358954 -2.052862 2.691423 19 1 0 -2.727345 -3.580047 0.742271 20 1 0 -1.936495 -2.866688 -1.518634 21 1 0 -0.267901 0.051348 -2.190238 22 1 0 1.141263 0.916515 -1.587241 23 1 0 1.561782 2.215775 -0.537502 24 1 0 0.473042 1.518336 2.113425 25 1 0 -1.138637 2.197996 1.886807 26 1 0 0.267449 3.031596 1.227649 27 1 0 1.604926 -0.273547 1.005500 28 1 0 3.298122 -0.341017 -1.527178 29 1 0 1.858090 -1.303109 -1.252015 30 1 0 3.835082 -2.692553 -0.798747 31 1 0 2.985561 -2.421352 0.726119 32 1 0 4.469102 -1.529334 0.363717 33 1 0 3.946472 0.413103 1.482304 34 1 0 2.890267 1.823474 1.552924 35 1 0 3.908446 1.557036 0.133834 36 1 0 -1.170949 1.732871 -1.906465 37 1 0 -0.608666 3.135416 -1.032553 38 1 0 -3.105708 3.039412 -1.255572 39 1 0 -2.642160 3.044937 0.443353 40 1 0 -3.145807 1.535569 -0.328528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5930357 0.4353567 0.3385145 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 1178.9167734186 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) = -661.312112587 A.U. after 15 cycles Convg = 0.3948D-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 0.000425565 -0.000466341 0.000028759 2 6 -0.000138931 -0.000552594 -0.000105704 3 6 -0.000099886 -0.000412847 -0.000018481 4 6 -0.000175856 -0.000155590 0.000029604 5 6 -0.000282764 -0.000513889 -0.000002802 6 6 -0.001572388 0.001922354 -0.000213678 7 8 0.000582022 -0.001090336 -0.000117541 8 6 0.000103416 0.000311123 -0.000151307 9 6 0.000039905 -0.000928100 0.000073818 10 6 0.000349519 0.000279343 -0.000046313 11 6 0.000542783 0.000987749 0.000368894 12 6 -0.000188992 -0.000826219 0.000490376 13 6 -0.000232741 0.000411053 -0.000141654 14 6 -0.000257993 -0.000367633 0.000079819 15 6 0.000036054 -0.000748351 -0.000366774 16 6 0.000050250 0.000583939 -0.000198950 17 1 -0.000337430 -0.000082287 -0.000009046 18 1 -0.000073093 -0.000095109 -0.000002717 19 1 -0.000071793 -0.000107007 0.000000982 20 1 -0.000120408 -0.000022881 -0.000007996 21 1 -0.000662445 0.000553217 -0.000088452 22 1 0.000803792 0.000494032 0.000317048 23 1 -0.000162070 0.000396718 -0.000057473 24 1 0.000235630 -0.000013058 -0.000217022 25 1 0.000316838 0.000053089 0.000267509 26 1 0.000253477 -0.000211604 -0.000028758 27 1 0.000028424 0.000102938 0.000220339 28 1 -0.000041814 0.000128775 -0.000128633 29 1 0.000026276 0.000216345 0.000252797 30 1 -0.000043185 -0.000171431 0.000282230 31 1 -0.000039867 -0.000049466 0.000085641 32 1 -0.000157537 -0.000016624 0.000130170 33 1 0.000349026 0.000002648 -0.000007765 34 1 0.000161428 0.000058858 0.000171773 35 1 0.000087448 0.000001116 0.000050485 36 1 0.000346442 0.000233372 -0.000293572 37 1 -0.000054776 0.000268940 -0.000039348 38 1 -0.000016390 -0.000264611 -0.000288167 39 1 -0.000074714 0.000092758 -0.000231243 40 1 0.000066776 -0.000002388 -0.000086850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922354 RMS 0.000384970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002673860 RMS 0.000481121 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= 7.17D-01 RLast= 9.40D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00231 0.00253 0.00290 Eigenvalues --- 0.00303 0.00375 0.00441 0.00449 0.01272 Eigenvalues --- 0.02013 0.02067 0.02140 0.02168 0.02179 Eigenvalues --- 0.02213 0.02222 0.02237 0.02257 0.02922 Eigenvalues --- 0.03141 0.03290 0.03376 0.04619 0.04731 Eigenvalues --- 0.04754 0.04775 0.04796 0.04854 0.04972 Eigenvalues --- 0.05232 0.05392 0.05409 0.05427 0.05512 Eigenvalues --- 0.05577 0.05594 0.05621 0.05659 0.08778 Eigenvalues --- 0.08988 0.09114 0.12523 0.12655 0.12759 Eigenvalues --- 0.14677 0.14988 0.15971 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 0.16317 0.16874 Eigenvalues --- 0.17083 0.21911 0.21935 0.21999 0.22221 Eigenvalues --- 0.22563 0.24469 0.24920 0.25046 0.27188 Eigenvalues --- 0.27587 0.28136 0.28557 0.28916 0.29316 Eigenvalues --- 0.29771 0.29965 0.32560 0.33790 0.33824 Eigenvalues --- 0.33883 0.34012 0.34036 0.34125 0.34164 Eigenvalues --- 0.34180 0.34303 0.34383 0.34400 0.34430 Eigenvalues --- 0.34463 0.34472 0.34495 0.34501 0.34510 Eigenvalues --- 0.34517 0.34667 0.35438 0.35494 0.35514 Eigenvalues --- 0.35718 0.42105 0.43168 0.45210 0.46824 Eigenvalues --- 0.47476 0.48043 0.51203 0.553251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.98918470D-04. Quartic linear search produced a step of -0.21390. Iteration 1 RMS(Cart)= 0.06328918 RMS(Int)= 0.00107382 Iteration 2 RMS(Cart)= 0.00209598 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65942 -0.00127 -0.00235 0.00133 -0.00102 2.65840 R2 2.68083 -0.00249 -0.00291 -0.00016 -0.00307 2.67776 R3 2.93214 -0.00267 -0.00515 0.00056 -0.00459 2.92755 R4 2.63518 -0.00040 -0.00170 0.00202 0.00032 2.63550 R5 2.04590 0.00026 -0.00009 0.00070 0.00061 2.04651 R6 2.63295 0.00016 -0.00152 0.00276 0.00124 2.63419 R7 2.05162 -0.00009 -0.00061 0.00074 0.00013 2.05175 R8 2.62552 -0.00012 -0.00157 0.00232 0.00074 2.62627 R9 2.05260 -0.00012 -0.00061 0.00068 0.00007 2.05267 R10 2.64616 -0.00100 -0.00203 0.00136 -0.00067 2.64550 R11 2.05096 -0.00009 -0.00053 0.00060 0.00007 2.05104 R12 2.59220 0.00052 -0.00347 0.00612 0.00265 2.59485 R13 1.81981 0.00031 -0.00117 0.00224 0.00108 1.82089 R14 2.96588 -0.00208 -0.00525 0.00201 -0.00324 2.96264 R15 2.92042 -0.00087 -0.00420 0.00410 -0.00010 2.92031 R16 2.95926 -0.00135 -0.00486 0.00359 -0.00127 2.95799 R17 2.94263 -0.00146 -0.00446 0.00275 -0.00171 2.94093 R18 2.07752 0.00014 -0.00020 0.00063 0.00043 2.07795 R19 2.07416 -0.00002 -0.00033 0.00045 0.00012 2.07428 R20 2.06625 0.00016 -0.00024 0.00073 0.00049 2.06674 R21 2.06371 0.00024 -0.00027 0.00095 0.00068 2.06439 R22 2.06896 -0.00009 -0.00048 0.00053 0.00005 2.06901 R23 2.92070 -0.00087 -0.00386 0.00355 -0.00031 2.92039 R24 2.90680 -0.00044 -0.00349 0.00419 0.00070 2.90750 R25 2.07583 0.00013 -0.00009 0.00045 0.00036 2.07619 R26 2.89469 -0.00035 -0.00318 0.00398 0.00080 2.89549 R27 2.07956 -0.00009 -0.00066 0.00080 0.00014 2.07970 R28 2.07241 0.00016 -0.00043 0.00103 0.00060 2.07301 R29 2.06904 -0.00008 -0.00073 0.00095 0.00022 2.06926 R30 2.07146 -0.00004 -0.00074 0.00104 0.00030 2.07176 R31 2.06824 0.00003 -0.00061 0.00101 0.00040 2.06864 R32 2.06753 0.00003 -0.00056 0.00093 0.00037 2.06790 R33 2.06900 0.00000 -0.00053 0.00081 0.00028 2.06928 R34 2.07366 -0.00003 -0.00067 0.00096 0.00028 2.07394 R35 2.89696 -0.00050 -0.00342 0.00393 0.00051 2.89747 R36 2.07200 0.00010 -0.00030 0.00069 0.00039 2.07239 R37 2.07556 -0.00010 -0.00052 0.00058 0.00006 2.07562 R38 2.06873 -0.00005 -0.00069 0.00096 0.00027 2.06900 R39 2.06746 0.00008 -0.00060 0.00111 0.00051 2.06796 R40 2.06701 0.00005 -0.00049 0.00086 0.00038 2.06738 A1 2.01992 0.00103 0.00084 0.00160 0.00243 2.02235 A2 2.11711 0.00042 0.00016 0.00134 0.00149 2.11860 A3 2.14589 -0.00144 -0.00098 -0.00275 -0.00375 2.14214 A4 2.15089 -0.00073 -0.00055 -0.00175 -0.00230 2.14859 A5 2.07852 0.00012 -0.00033 0.00060 0.00027 2.07879 A6 2.05377 0.00061 0.00088 0.00114 0.00203 2.05580 A7 2.08540 -0.00009 -0.00012 0.00042 0.00031 2.08571 A8 2.09096 -0.00004 0.00005 -0.00061 -0.00056 2.09039 A9 2.10682 0.00013 0.00007 0.00019 0.00026 2.10708 A10 2.08213 -0.00001 0.00022 0.00025 0.00047 2.08260 A11 2.10780 0.00005 -0.00008 0.00007 -0.00001 2.10779 A12 2.09324 -0.00005 -0.00014 -0.00033 -0.00047 2.09277 A13 2.10968 -0.00056 -0.00044 -0.00123 -0.00167 2.10801 A14 2.12132 0.00036 0.00033 0.00082 0.00115 2.12247 A15 2.05218 0.00020 0.00011 0.00041 0.00051 2.05269 A16 2.11830 0.00035 0.00005 0.00066 0.00070 2.11900 A17 2.17289 -0.00111 -0.00131 -0.00128 -0.00259 2.17030 A18 1.99199 0.00075 0.00126 0.00062 0.00188 1.99388 A19 1.92540 -0.00147 -0.00331 -0.00216 -0.00547 1.91993 A20 1.96113 -0.00064 -0.00097 -0.00574 -0.00672 1.95442 A21 1.95041 -0.00035 -0.00096 -0.00020 -0.00115 1.94926 A22 1.92999 0.00037 -0.00007 0.00008 -0.00001 1.92999 A23 1.85590 0.00084 0.00028 0.00608 0.00637 1.86227 A24 1.88500 -0.00031 0.00102 -0.00312 -0.00212 1.88288 A25 1.87734 0.00013 0.00083 0.00336 0.00419 1.88153 A26 2.04201 -0.00158 -0.00319 -0.00269 -0.00591 2.03611 A27 1.93633 0.00004 0.00085 -0.00630 -0.00548 1.93085 A28 1.85876 0.00056 0.00055 0.00336 0.00394 1.86270 A29 1.89571 0.00056 0.00037 -0.00184 -0.00153 1.89418 A30 1.91336 0.00051 0.00093 0.00317 0.00410 1.91747 A31 1.80221 0.00012 0.00101 0.00566 0.00669 1.80890 A32 1.95665 -0.00024 -0.00073 -0.00014 -0.00086 1.95579 A33 1.96546 -0.00035 -0.00052 -0.00098 -0.00150 1.96395 A34 1.90782 -0.00031 -0.00048 -0.00070 -0.00118 1.90664 A35 1.87821 0.00031 0.00068 0.00032 0.00100 1.87921 A36 1.87738 0.00029 0.00054 0.00069 0.00123 1.87861 A37 1.87451 0.00036 0.00062 0.00094 0.00156 1.87607 A38 1.93559 -0.00049 -0.00075 -0.00259 -0.00334 1.93225 A39 1.94198 0.00016 -0.00017 -0.00024 -0.00041 1.94157 A40 1.88435 0.00006 -0.00037 0.00108 0.00071 1.88506 A41 1.95394 0.00015 -0.00008 -0.00010 -0.00018 1.95376 A42 1.86205 0.00017 0.00053 0.00130 0.00183 1.86388 A43 1.88195 -0.00003 0.00092 0.00077 0.00169 1.88364 A44 2.01060 -0.00075 -0.00127 -0.00136 -0.00264 2.00796 A45 1.89685 0.00030 0.00005 0.00084 0.00089 1.89774 A46 1.89293 0.00005 -0.00024 -0.00037 -0.00060 1.89233 A47 1.91090 0.00012 0.00034 -0.00047 -0.00013 1.91077 A48 1.89733 0.00035 0.00056 0.00053 0.00110 1.89843 A49 1.84834 -0.00001 0.00072 0.00102 0.00174 1.85008 A50 1.93570 -0.00039 -0.00024 -0.00156 -0.00181 1.93389 A51 1.93868 -0.00002 -0.00029 0.00036 0.00006 1.93875 A52 1.95955 -0.00017 -0.00034 -0.00031 -0.00065 1.95890 A53 1.87548 0.00022 0.00030 0.00060 0.00090 1.87638 A54 1.87145 0.00029 0.00026 0.00100 0.00126 1.87271 A55 1.87927 0.00011 0.00038 0.00002 0.00040 1.87967 A56 1.95575 -0.00040 -0.00043 -0.00149 -0.00193 1.95383 A57 1.94352 -0.00024 -0.00036 -0.00052 -0.00088 1.94264 A58 1.93452 0.00000 -0.00026 0.00045 0.00020 1.93472 A59 1.87339 0.00033 0.00035 0.00092 0.00127 1.87467 A60 1.87849 0.00019 0.00037 0.00021 0.00058 1.87907 A61 1.87451 0.00017 0.00040 0.00054 0.00094 1.87545 A62 2.03178 -0.00097 -0.00228 -0.00092 -0.00320 2.02858 A63 1.92085 0.00002 0.00011 -0.00177 -0.00165 1.91920 A64 1.87624 0.00026 0.00015 0.00025 0.00040 1.87664 A65 1.87849 0.00047 0.00051 0.00092 0.00143 1.87992 A66 1.90807 0.00028 0.00101 -0.00041 0.00060 1.90867 A67 1.83908 0.00003 0.00080 0.00225 0.00305 1.84212 A68 1.92456 -0.00049 -0.00007 -0.00234 -0.00241 1.92215 A69 1.95929 -0.00018 -0.00037 -0.00026 -0.00063 1.95867 A70 1.94446 -0.00001 -0.00065 0.00092 0.00028 1.94474 A71 1.86992 0.00035 0.00039 0.00113 0.00151 1.87143 A72 1.87954 0.00025 0.00045 0.00047 0.00092 1.88046 A73 1.88262 0.00012 0.00033 0.00016 0.00049 1.88311 D1 -0.00587 -0.00011 -0.00023 -0.00584 -0.00607 -0.01194 D2 3.13825 -0.00007 -0.00027 -0.00412 -0.00440 3.13385 D3 3.11166 0.00003 0.00061 0.00282 0.00345 3.11510 D4 -0.02740 0.00007 0.00056 0.00453 0.00511 -0.02229 D5 0.00905 0.00011 0.00023 0.00555 0.00578 0.01484 D6 -3.13258 0.00024 0.00017 0.01036 0.01052 -3.12206 D7 -3.10804 -0.00006 -0.00064 -0.00333 -0.00395 -3.11199 D8 0.03351 0.00007 -0.00070 0.00148 0.00078 0.03430 D9 2.11958 0.00046 0.00009 0.06810 0.06820 2.18778 D10 0.03485 0.00008 0.00106 0.06441 0.06547 0.10033 D11 -2.05592 -0.00011 0.00069 0.06025 0.06095 -1.99497 D12 -1.04785 0.00065 0.00101 0.07746 0.07847 -0.96937 D13 -3.13257 0.00026 0.00198 0.07377 0.07574 -3.05683 D14 1.05985 0.00008 0.00161 0.06961 0.07122 1.13107 D15 -0.00221 0.00004 0.00010 0.00224 0.00235 0.00013 D16 -3.14099 0.00003 0.00003 0.00186 0.00189 -3.13911 D17 3.13688 0.00000 0.00015 0.00055 0.00070 3.13758 D18 -0.00190 0.00000 0.00007 0.00017 0.00024 -0.00166 D19 0.00735 0.00004 0.00003 0.00191 0.00193 0.00928 D20 -3.13870 -0.00001 -0.00001 -0.00067 -0.00068 -3.13938 D21 -3.13709 0.00004 0.00011 0.00229 0.00240 -3.13469 D22 0.00005 -0.00001 0.00006 -0.00028 -0.00022 -0.00017 D23 -0.00418 -0.00005 -0.00003 -0.00210 -0.00214 -0.00632 D24 3.13376 -0.00009 -0.00007 -0.00376 -0.00383 3.12992 D25 -3.14136 0.00001 0.00001 0.00045 0.00045 -3.14091 D26 -0.00342 -0.00003 -0.00003 -0.00121 -0.00124 -0.00467 D27 -0.00432 -0.00003 -0.00010 -0.00178 -0.00188 -0.00620 D28 3.13731 -0.00015 -0.00005 -0.00612 -0.00617 3.13114 D29 3.14079 0.00001 -0.00006 -0.00019 -0.00025 3.14054 D30 -0.00077 -0.00011 -0.00001 -0.00453 -0.00454 -0.00531 D31 0.12116 -0.00004 -0.00031 -0.00110 -0.00141 0.11975 D32 -3.02046 0.00008 -0.00037 0.00339 0.00302 -3.01744 D33 -0.92197 0.00029 0.00280 0.02663 0.02942 -0.89254 D34 1.26585 -0.00021 0.00143 0.01618 0.01764 1.28349 D35 -3.06807 0.00025 0.00331 0.02162 0.02494 -3.04313 D36 1.21707 0.00002 0.00121 0.02698 0.02817 1.24524 D37 -2.87829 -0.00047 -0.00016 0.01652 0.01638 -2.86191 D38 -0.92903 -0.00001 0.00172 0.02197 0.02368 -0.90535 D39 -3.05537 0.00044 0.00280 0.03238 0.03517 -3.02020 D40 -0.86755 -0.00005 0.00144 0.02193 0.02338 -0.84417 D41 1.08171 0.00041 0.00332 0.02737 0.03068 1.11240 D42 1.09367 -0.00027 -0.00049 -0.00210 -0.00259 1.09108 D43 -1.02749 -0.00024 -0.00046 -0.00170 -0.00216 -1.02965 D44 -3.10949 -0.00026 -0.00059 -0.00179 -0.00237 -3.11186 D45 -1.05212 0.00018 0.00110 0.00108 0.00219 -1.04993 D46 3.10990 0.00020 0.00113 0.00148 0.00262 3.11252 D47 1.02790 0.00019 0.00100 0.00139 0.00240 1.03031 D48 -3.06805 0.00006 -0.00062 0.00010 -0.00053 -3.06858 D49 1.09397 0.00009 -0.00059 0.00050 -0.00010 1.09387 D50 -0.98802 0.00007 -0.00072 0.00041 -0.00032 -0.98834 D51 1.03927 0.00022 -0.00055 0.00376 0.00322 1.04249 D52 -1.10354 0.00031 0.00038 0.00467 0.00506 -1.09848 D53 -3.09789 0.00012 -0.00070 0.00278 0.00209 -3.09579 D54 -3.09149 -0.00054 -0.00113 -0.00539 -0.00652 -3.09801 D55 1.04888 -0.00046 -0.00019 -0.00448 -0.00467 1.04421 D56 -0.94547 -0.00065 -0.00127 -0.00637 -0.00764 -0.95311 D57 -1.09489 0.00034 0.00014 0.00180 0.00194 -1.09295 D58 3.04549 0.00043 0.00107 0.00271 0.00378 3.04926 D59 1.05114 0.00024 -0.00001 0.00082 0.00081 1.05195 D60 2.12704 -0.00023 -0.00130 -0.00467 -0.00596 2.12108 D61 -1.96900 -0.00029 -0.00209 -0.00690 -0.00899 -1.97799 D62 0.09288 -0.00020 -0.00130 -0.00544 -0.00674 0.08615 D63 -0.08094 0.00047 -0.00027 0.00777 0.00750 -0.07343 D64 2.10621 0.00042 -0.00106 0.00553 0.00447 2.11068 D65 -2.11510 0.00051 -0.00027 0.00700 0.00673 -2.10837 D66 -2.03837 -0.00022 -0.00212 0.00045 -0.00168 -2.04005 D67 0.14877 -0.00027 -0.00292 -0.00179 -0.00471 0.14407 D68 2.21065 -0.00018 -0.00213 -0.00032 -0.00245 2.20820 D69 -3.00364 -0.00004 -0.00202 -0.00315 -0.00518 -3.00881 D70 1.12846 0.00010 -0.00160 -0.00223 -0.00383 1.12464 D71 -0.87333 -0.00006 -0.00235 -0.00368 -0.00602 -0.87935 D72 1.09914 0.00002 -0.00117 -0.00081 -0.00198 1.09716 D73 -1.05195 0.00016 -0.00074 0.00012 -0.00062 -1.05257 D74 -3.05374 -0.00001 -0.00149 -0.00133 -0.00282 -3.05656 D75 -0.95578 -0.00013 -0.00256 -0.00249 -0.00505 -0.96083 D76 -3.10687 0.00001 -0.00214 -0.00156 -0.00370 -3.11057 D77 1.17453 -0.00015 -0.00289 -0.00301 -0.00589 1.16863 D78 3.05367 0.00021 0.00012 0.00666 0.00678 3.06045 D79 0.95504 0.00024 0.00022 0.00687 0.00709 0.96213 D80 -1.13063 0.00018 0.00012 0.00623 0.00635 -1.12428 D81 -1.05265 -0.00020 -0.00106 0.00300 0.00194 -1.05071 D82 3.13191 -0.00018 -0.00097 0.00321 0.00225 3.13416 D83 1.04624 -0.00023 -0.00106 0.00257 0.00151 1.04775 D84 0.99034 0.00007 0.00010 0.00501 0.00511 0.99545 D85 -1.10828 0.00009 0.00020 0.00522 0.00542 -1.10286 D86 3.08923 0.00004 0.00011 0.00458 0.00468 3.09391 D87 3.06805 -0.00003 0.00006 0.00192 0.00197 3.07002 D88 0.98355 -0.00003 0.00003 0.00196 0.00199 0.98554 D89 -1.12183 -0.00004 -0.00001 0.00190 0.00189 -1.11995 D90 -1.07152 -0.00008 -0.00053 0.00167 0.00114 -1.07038 D91 3.12717 -0.00008 -0.00056 0.00171 0.00116 3.12833 D92 1.02178 -0.00009 -0.00060 0.00166 0.00105 1.02284 D93 0.94011 0.00016 0.00082 0.00293 0.00375 0.94386 D94 -1.14439 0.00016 0.00080 0.00297 0.00376 -1.14062 D95 3.03341 0.00015 0.00075 0.00291 0.00366 3.03707 D96 -3.07925 0.00003 0.00076 -0.00445 -0.00369 -3.08294 D97 1.12037 0.00003 0.00056 -0.00412 -0.00356 1.11681 D98 -0.99324 0.00001 0.00085 -0.00480 -0.00394 -0.99718 D99 -0.91452 -0.00026 -0.00032 -0.00670 -0.00702 -0.92154 D100 -2.99808 -0.00026 -0.00052 -0.00637 -0.00689 -3.00497 D101 1.17150 -0.00028 -0.00022 -0.00705 -0.00727 1.16422 D102 1.07455 0.00016 0.00141 -0.00379 -0.00239 1.07217 D103 -1.00900 0.00016 0.00120 -0.00346 -0.00226 -1.01126 D104 -3.12261 0.00015 0.00150 -0.00414 -0.00264 -3.12526 Item Value Threshold Converged? Maximum Force 0.002674 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.370016 0.001800 NO RMS Displacement 0.063832 0.001200 NO Predicted change in Energy=-1.460968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007412 0.023707 0.007821 2 6 0 -0.002695 1.428459 0.082904 3 6 0 1.167326 2.187461 0.080820 4 6 0 2.401999 1.545323 0.001153 5 6 0 2.443768 0.158930 -0.086070 6 6 0 1.263999 -0.594705 -0.087013 7 8 0 1.460652 -1.949671 -0.191400 8 6 0 -1.329988 -0.782004 0.048077 9 6 0 -1.470731 -1.740791 -1.184317 10 6 0 -2.565076 0.146666 0.031558 11 6 0 -1.257675 -1.107346 -2.589782 12 6 0 -0.108141 -1.816828 -3.340432 13 6 0 0.309136 -1.158196 -4.659448 14 6 0 -2.562656 -1.107113 -3.404804 15 6 0 -1.403948 -1.653704 1.346088 16 6 0 -1.344902 -0.894183 2.676719 17 1 0 -0.946356 1.955598 0.149599 18 1 0 1.107935 3.269772 0.143320 19 1 0 3.326151 2.116140 0.000037 20 1 0 3.383902 -0.378297 -0.160537 21 1 0 0.614583 -2.398285 -0.298102 22 1 0 -0.795584 -2.602858 -1.083583 23 1 0 -2.471621 -2.187425 -1.124372 24 1 0 -2.621948 0.738176 -0.886593 25 1 0 -2.577839 0.841125 0.874740 26 1 0 -3.474047 -0.460706 0.091697 27 1 0 -0.947313 -0.062990 -2.448104 28 1 0 -0.400059 -2.861230 -3.527988 29 1 0 0.764049 -1.861170 -2.676577 30 1 0 1.172204 -1.672455 -5.094978 31 1 0 0.592977 -0.110624 -4.504662 32 1 0 -0.492405 -1.179154 -5.404707 33 1 0 -2.446390 -0.591307 -4.362870 34 1 0 -3.371613 -0.608788 -2.860453 35 1 0 -2.891209 -2.132649 -3.616469 36 1 0 -0.593640 -2.392665 1.347487 37 1 0 -2.333801 -2.236552 1.300497 38 1 0 -1.343859 -1.599965 3.513742 39 1 0 -2.204534 -0.230900 2.813187 40 1 0 -0.437341 -0.287794 2.750813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406765 0.000000 3 C 2.463162 1.394645 0.000000 4 C 2.849670 2.408920 1.393953 0.000000 5 C 2.456701 2.761419 2.402518 1.389762 0.000000 6 C 1.417008 2.393027 2.788900 2.425395 1.399937 7 O 2.467615 3.691665 4.156442 3.624665 2.328908 8 C 1.549193 2.578578 3.880125 4.398452 3.891604 9 C 2.583786 3.715525 4.898068 5.215546 4.487581 10 C 2.560729 2.865559 4.254186 5.160330 5.010240 11 C 3.096770 3.892112 4.885540 5.209877 4.644643 12 C 3.822109 4.718287 5.419050 5.363865 4.583310 13 C 4.824987 5.410908 5.865156 5.780164 5.216058 14 C 4.410673 5.014642 6.075900 6.579040 6.138497 15 C 2.560270 3.613707 4.792380 5.150521 4.487944 16 C 3.123206 3.731496 4.748316 5.210481 4.805837 17 H 2.152654 1.082968 2.127473 3.376662 3.844021 18 H 3.435010 2.151182 1.085740 2.160680 3.393288 19 H 3.935858 3.400145 2.161514 1.086227 2.148647 20 H 3.419204 3.846124 3.399202 2.165777 1.085362 21 H 2.519228 3.894890 4.634455 4.340098 3.151226 22 H 2.951478 4.270935 5.306223 5.348701 4.372174 23 H 3.499042 4.541776 5.816704 6.241185 5.544772 24 H 2.854163 2.876961 4.170721 5.165232 5.161186 25 H 2.833164 2.757415 4.058225 5.104688 5.158012 26 H 3.501322 3.952127 5.343711 6.209692 5.952822 27 H 2.631065 3.085891 3.991451 4.450103 4.138584 28 H 4.580282 5.621198 6.400740 6.302704 5.390317 29 H 3.369556 4.361684 4.915006 4.632204 3.689578 30 H 5.505181 6.148701 6.456614 6.151182 5.482701 31 H 4.554231 4.875383 5.161174 5.130018 4.798128 32 H 5.565748 6.095353 6.646789 6.709968 6.220890 33 H 5.042797 5.460404 6.366072 6.864165 6.539688 34 H 4.465971 4.915621 6.088683 6.794378 6.488855 35 H 5.108976 5.891550 6.986057 7.391395 6.795368 36 H 2.824398 4.068093 5.067840 5.127789 4.218005 37 H 3.491686 4.510975 5.772122 6.198281 5.521419 38 H 4.088261 4.768723 5.695225 6.021841 5.513481 39 H 3.572429 3.880208 4.968273 5.681782 5.492210 40 H 2.793900 3.201903 3.978782 4.356926 4.067955 6 7 8 9 10 6 C 0.000000 7 O 1.373136 0.000000 8 C 2.604246 3.034546 0.000000 9 C 3.161698 3.102019 1.567761 0.000000 10 C 3.901987 4.544319 1.545362 2.497686 0.000000 11 C 3.589637 3.721701 2.658830 1.556271 3.186419 12 C 3.736453 3.520677 3.747768 2.551719 4.611091 13 C 4.704938 4.681440 4.998904 3.947642 5.654140 14 C 5.090538 5.217555 3.680700 2.554292 3.657943 15 C 3.208302 3.264568 1.565300 2.532783 2.513472 16 C 3.812383 4.148650 2.631077 3.954766 3.093391 17 H 3.383149 4.600119 2.766215 3.964541 2.430313 18 H 3.874480 5.242045 4.729633 5.789463 4.822582 19 H 3.407159 4.477450 5.484631 6.268069 6.211794 20 H 2.132188 2.483759 4.735742 5.145092 5.975184 21 H 1.928522 0.963573 2.552168 2.359281 4.086035 22 H 3.044291 2.512617 2.209469 1.099605 3.454639 23 H 4.191387 4.048424 2.157121 1.097659 2.606318 24 H 4.185270 4.937149 2.203115 2.749403 1.093673 25 H 4.212636 5.023407 2.207953 3.483059 1.092426 26 H 4.743308 5.162211 2.168438 2.698167 1.094872 27 H 3.278318 3.801391 2.625708 2.164749 2.968137 28 H 4.443706 3.927595 4.239833 2.809718 5.138590 29 H 2.925700 2.582479 3.601850 2.689902 4.737982 30 H 5.123444 4.919871 5.788340 4.720492 6.599836 31 H 4.494466 4.768562 4.987582 4.235685 5.533244 32 H 5.630666 5.620205 5.531015 4.368552 5.967138 33 H 5.661267 5.874632 4.554028 3.518014 4.457543 34 H 5.401949 5.680898 3.557778 2.775646 3.095955 35 H 5.664634 5.541054 4.206013 2.843708 4.313900 36 H 2.956564 2.604713 2.196567 2.757582 3.473678 37 H 4.191063 4.087289 2.166081 2.676746 2.709875 38 H 4.558169 4.660005 3.560911 4.701881 4.082609 39 H 4.535883 5.041359 2.952013 4.335698 2.830196 40 H 3.322952 3.875671 2.888918 4.320225 3.479995 11 12 13 14 15 11 C 0.000000 12 C 1.545402 0.000000 13 C 2.596343 1.532226 0.000000 14 C 1.538582 2.555872 3.134315 0.000000 15 C 3.976302 4.865100 6.264714 4.920603 0.000000 16 C 5.271535 6.211840 7.524951 6.205899 1.533277 17 H 4.121014 5.207122 5.865058 4.962500 3.829887 18 H 5.676718 6.284017 6.581152 6.724548 5.656574 19 H 6.173289 6.198494 6.444723 7.527307 6.196565 20 H 5.289328 4.937152 5.504782 6.813075 5.178812 21 H 3.228571 3.180597 4.544497 4.627479 2.707809 22 H 2.172262 2.486723 4.011766 3.278394 2.678488 23 H 2.188072 3.261028 4.613966 2.525020 2.743712 24 H 2.857979 4.343800 5.140225 3.122498 3.491344 25 H 4.188352 5.561637 6.554323 4.702166 2.797206 26 H 3.538472 4.994788 6.113293 3.670694 2.698527 27 H 1.098671 2.139253 2.769148 2.148209 4.139418 28 H 2.166066 1.100532 2.164136 2.787279 5.120793 29 H 2.159433 1.096989 2.152416 3.487962 4.574394 30 H 3.535487 2.176823 1.095005 4.138295 6.937164 31 H 2.843437 2.181313 1.096327 3.487220 6.371819 32 H 2.917978 2.194428 1.094677 2.879365 6.828568 33 H 2.196174 2.831023 2.828825 1.094288 5.899794 34 H 2.188733 3.512832 4.133539 1.095014 4.760098 35 H 2.184894 2.814500 3.504222 1.097484 5.202720 36 H 4.194649 4.748040 6.198563 5.302257 1.096661 37 H 4.191352 5.164103 6.608246 4.844364 1.098370 38 H 6.123978 6.968051 8.350364 7.042346 2.169152 39 H 5.554888 6.691566 7.938431 6.289627 2.194924 40 H 5.465032 6.288846 7.498453 6.563525 2.184787 16 17 18 19 20 16 C 0.000000 17 H 3.829677 0.000000 18 H 5.456468 2.438689 0.000000 19 H 6.168096 4.278138 2.504372 0.000000 20 H 5.538749 4.928933 4.310541 2.500267 0.000000 21 H 3.866713 4.646855 5.706586 5.274611 3.430510 22 H 4.166676 4.724722 6.294161 6.358606 4.823773 23 H 4.170164 4.595006 6.648403 7.307471 6.203956 24 H 4.122213 2.315906 4.624038 6.169666 6.151740 25 H 2.789006 2.104665 4.474174 6.103104 6.172613 26 H 3.376907 3.497299 5.908781 7.272636 6.863081 27 H 5.206993 3.289796 4.695405 5.385582 4.908340 28 H 6.577263 6.084810 7.303543 7.148833 5.641192 29 H 5.834425 5.047819 5.864865 5.435773 3.923392 30 H 8.206145 6.719870 7.202049 6.704634 5.560141 31 H 7.479410 5.319865 5.770268 5.720230 5.170332 32 H 8.131261 6.393986 7.289350 7.392671 6.570270 33 H 7.131678 5.394368 6.917146 7.725766 7.190082 34 H 5.903328 4.638788 6.643209 7.776096 7.278712 35 H 6.597657 5.888929 7.701644 8.353855 7.375516 36 H 2.139323 4.524018 6.033952 6.124517 4.706660 37 H 2.161912 4.563298 6.595773 7.257561 6.187072 38 H 1.094868 4.910956 6.409787 6.925644 6.111016 39 H 1.094319 3.668581 5.509569 6.634070 6.332090 40 H 1.094013 3.472494 4.673668 5.244954 4.804794 21 22 23 24 25 21 H 0.000000 22 H 1.627083 0.000000 23 H 3.201849 1.727237 0.000000 24 H 4.545200 3.812732 2.939095 0.000000 25 H 4.696903 4.344248 3.630407 1.764891 0.000000 26 H 4.541261 3.625502 2.337786 1.766478 1.763834 27 H 3.537743 2.887191 2.930701 2.425817 3.810163 28 H 3.417013 2.489641 3.243878 4.986931 6.150949 29 H 2.442944 2.349507 3.603517 4.628781 5.575166 30 H 4.883420 4.563894 5.413720 6.157697 7.484548 31 H 4.788424 4.454561 5.013105 4.913922 6.316476 32 H 5.365549 4.559711 4.822361 5.350183 6.918238 33 H 5.399728 4.186315 3.610554 3.725969 5.431547 34 H 5.065343 3.710729 2.513177 2.504482 4.084605 35 H 4.834532 3.320882 2.527765 3.970687 5.395599 36 H 2.041518 2.448481 3.111113 4.348255 3.823342 37 H 3.357774 2.860792 2.429280 3.703431 3.116556 38 H 4.359239 4.737277 4.809268 5.144255 3.800783 39 H 4.724944 4.774531 4.404963 3.847300 2.246369 40 H 3.854426 4.493379 4.771159 4.365301 3.062000 26 27 28 29 30 26 H 0.000000 27 H 3.604602 0.000000 28 H 5.321093 3.048899 0.000000 29 H 5.252247 2.492871 1.755040 0.000000 30 H 7.068068 3.753488 2.518066 2.459851 0.000000 31 H 6.147338 2.569862 3.083155 2.536843 1.767284 32 H 6.294189 3.192845 2.521901 3.080018 1.763576 33 H 4.573435 2.488510 3.168131 3.842272 3.846958 34 H 2.957636 2.518960 3.788038 4.325039 5.174047 35 H 4.109207 3.070390 2.597015 3.783914 4.348459 36 H 3.688661 4.467548 4.901762 4.280058 6.718799 37 H 2.432074 4.549586 5.238687 5.055166 7.315216 38 H 4.188794 6.169534 7.215781 6.544581 8.969163 39 H 3.011807 5.412022 7.098258 6.450409 8.718917 40 H 4.040097 5.228704 6.785816 5.777146 8.127999 31 32 33 34 35 31 H 0.000000 32 H 1.769150 0.000000 33 H 3.080408 2.291080 0.000000 34 H 4.320829 3.884377 1.764539 0.000000 35 H 4.125170 3.140256 1.769382 1.767625 0.000000 36 H 6.392450 6.861121 6.267835 5.348468 5.476065 37 H 6.839991 7.033391 5.898579 4.586957 4.949551 38 H 8.382378 8.968878 8.017105 6.761995 7.315596 39 H 7.835269 8.447742 7.189171 5.804745 6.740077 40 H 7.330406 8.204271 7.398168 6.340291 7.068751 36 37 38 39 40 36 H 0.000000 37 H 1.747782 0.000000 38 H 2.425668 2.506727 0.000000 39 H 3.068629 2.515468 1.762349 0.000000 40 H 2.534608 3.081824 1.767944 1.769208 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 0.955699 0.113484 0.224781 2 6 0 1.493211 0.526401 1.457489 3 6 0 2.073867 1.779106 1.653966 4 6 0 2.135493 2.681185 0.593042 5 6 0 1.606267 2.319029 -0.639922 6 6 0 1.021933 1.060709 -0.827022 7 8 0 0.531345 0.849396 -2.092001 8 6 0 0.350863 -1.300938 0.041530 9 6 0 -1.117408 -1.244934 -0.505205 10 6 0 0.298169 -2.076831 1.376955 11 6 0 -2.110634 -0.318600 0.254654 12 6 0 -2.699130 0.748315 -0.695942 13 6 0 -3.548692 1.826255 -0.014762 14 6 0 -3.211154 -1.135487 0.953786 15 6 0 1.207079 -2.139247 -0.965593 16 6 0 2.674264 -2.366283 -0.582499 17 1 0 1.463461 -0.153974 2.299526 18 1 0 2.474447 2.040752 2.628599 19 1 0 2.585037 3.661499 0.722601 20 1 0 1.624667 2.996206 -1.487922 21 1 0 0.047541 0.016665 -2.123066 22 1 0 -1.124332 -0.966774 -1.569024 23 1 0 -1.494195 -2.275898 -0.504720 24 1 0 -0.346581 -1.586422 2.111745 25 1 0 1.284873 -2.197792 1.829919 26 1 0 -0.106193 -3.078212 1.196747 27 1 0 -1.547405 0.221428 1.028100 28 1 0 -3.298460 0.242035 -1.467729 29 1 0 -1.871149 1.234400 -1.226558 30 1 0 -3.869176 2.583469 -0.737916 31 1 0 -2.980061 2.339198 0.769765 32 1 0 -4.451812 1.412630 0.445245 33 1 0 -3.868338 -0.502983 1.558364 34 1 0 -2.782848 -1.892831 1.618647 35 1 0 -3.836193 -1.658344 0.218655 36 1 0 1.189894 -1.666976 -1.955204 37 1 0 0.709894 -3.110180 -1.094097 38 1 0 3.192185 -2.909358 -1.379721 39 1 0 2.776360 -2.958308 0.332169 40 1 0 3.198672 -1.418389 -0.429671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5935762 0.4448485 0.3420464 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 1182.8254141318 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) = -661.311744258 A.U. after 15 cycles Convg = 0.3796D-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 0.000329484 -0.000338037 -0.000530307 2 6 0.000277981 -0.000323883 0.000475397 3 6 0.000097984 -0.000472213 0.000114873 4 6 -0.000403539 -0.000191298 -0.000049802 5 6 -0.000431635 -0.000165334 -0.000017931 6 6 -0.000307894 0.001032589 0.000268733 7 8 0.001168852 0.000158558 0.001741742 8 6 0.000196120 0.000027975 0.000132333 9 6 -0.000677512 0.000847794 -0.000186526 10 6 0.000287756 -0.000207722 -0.000286727 11 6 -0.000368581 0.000140457 -0.000479166 12 6 0.000316656 -0.000102369 0.000022034 13 6 -0.000156747 0.000035579 0.000069234 14 6 -0.000020765 -0.000125103 0.000164504 15 6 0.000564135 -0.000044904 0.000093980 16 6 -0.000158560 0.000150332 -0.000153328 17 1 0.000131665 -0.000055194 -0.000175687 18 1 0.000022624 -0.000135360 -0.000020062 19 1 -0.000125223 -0.000071069 0.000009324 20 1 -0.000088050 0.000098136 0.000022480 21 1 0.000407113 0.000554492 0.000820838 22 1 -0.002010642 -0.000678499 -0.000363735 23 1 0.000403682 0.000003660 -0.000034509 24 1 0.000381532 0.000067352 -0.000052626 25 1 -0.000167623 -0.000398761 -0.000020023 26 1 0.000094687 -0.000001307 0.000077565 27 1 -0.000216121 -0.000155756 0.000049615 28 1 -0.000129525 0.000181335 -0.000120421 29 1 -0.000454240 0.000021256 -0.000877098 30 1 -0.000114007 0.000007880 0.000137609 31 1 -0.000016383 -0.000184751 0.000062942 32 1 0.000067973 -0.000004871 0.000076498 33 1 0.000168757 -0.000066469 0.000160862 34 1 0.000137582 -0.000017133 0.000053384 35 1 0.000142236 0.000110161 0.000056729 36 1 0.000742739 0.000335667 -0.000880412 37 1 -0.000039371 0.000144862 0.000029686 38 1 -0.000048699 0.000010958 -0.000152214 39 1 0.000080120 -0.000083857 -0.000037629 40 1 -0.000084560 -0.000105150 -0.000202156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010642 RMS 0.000397541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003819138 RMS 0.000826774 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 3 2 Trust test=-2.52D+00 RLast= 1.94D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.76320. Iteration 1 RMS(Cart)= 0.04873222 RMS(Int)= 0.00063397 Iteration 2 RMS(Cart)= 0.00118252 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65840 -0.00039 0.00078 0.00000 0.00078 2.65918 R2 2.67776 0.00038 0.00234 0.00000 0.00234 2.68010 R3 2.92755 0.00090 0.00350 0.00000 0.00350 2.93105 R4 2.63550 -0.00063 -0.00024 0.00000 -0.00024 2.63526 R5 2.04651 -0.00015 -0.00047 0.00000 -0.00047 2.04605 R6 2.63419 -0.00101 -0.00095 0.00000 -0.00095 2.63325 R7 2.05175 -0.00014 -0.00010 0.00000 -0.00010 2.05165 R8 2.62627 -0.00083 -0.00057 0.00000 -0.00057 2.62570 R9 2.05267 -0.00014 -0.00005 0.00000 -0.00005 2.05262 R10 2.64550 -0.00065 0.00051 0.00000 0.00051 2.64601 R11 2.05104 -0.00013 -0.00006 0.00000 -0.00006 2.05098 R12 2.59485 -0.00068 -0.00203 0.00000 -0.00203 2.59283 R13 1.82089 -0.00071 -0.00082 0.00000 -0.00082 1.82007 R14 2.96264 0.00120 0.00247 0.00000 0.00247 2.96511 R15 2.92031 -0.00080 0.00008 0.00000 0.00008 2.92039 R16 2.95799 -0.00135 0.00097 0.00000 0.00097 2.95896 R17 2.94093 0.00042 0.00130 0.00000 0.00130 2.94223 R18 2.07795 -0.00073 -0.00033 0.00000 -0.00033 2.07762 R19 2.07428 -0.00037 -0.00009 0.00000 -0.00009 2.07418 R20 2.06674 0.00006 -0.00038 0.00000 -0.00038 2.06637 R21 2.06439 -0.00027 -0.00052 0.00000 -0.00052 2.06387 R22 2.06901 -0.00007 -0.00004 0.00000 -0.00004 2.06897 R23 2.92039 -0.00004 0.00024 0.00000 0.00024 2.92063 R24 2.90750 -0.00059 -0.00053 0.00000 -0.00053 2.90696 R25 2.07619 -0.00020 -0.00027 0.00000 -0.00027 2.07591 R26 2.89549 -0.00041 -0.00061 0.00000 -0.00061 2.89488 R27 2.07970 -0.00012 -0.00011 0.00000 -0.00011 2.07959 R28 2.07301 -0.00089 -0.00046 0.00000 -0.00046 2.07255 R29 2.06926 -0.00015 -0.00017 0.00000 -0.00017 2.06909 R30 2.07176 -0.00017 -0.00023 0.00000 -0.00023 2.07153 R31 2.06864 -0.00010 -0.00031 0.00000 -0.00031 2.06833 R32 2.06790 -0.00016 -0.00029 0.00000 -0.00029 2.06762 R33 2.06928 -0.00008 -0.00021 0.00000 -0.00021 2.06906 R34 2.07394 -0.00016 -0.00021 0.00000 -0.00021 2.07373 R35 2.89747 -0.00050 -0.00039 0.00000 -0.00039 2.89708 R36 2.07239 0.00032 -0.00030 0.00000 -0.00030 2.07209 R37 2.07562 -0.00005 -0.00004 0.00000 -0.00004 2.07557 R38 2.06900 -0.00012 -0.00020 0.00000 -0.00020 2.06880 R39 2.06796 -0.00012 -0.00039 0.00000 -0.00039 2.06758 R40 2.06738 -0.00014 -0.00029 0.00000 -0.00029 2.06710 A1 2.02235 -0.00100 -0.00185 0.00000 -0.00185 2.02050 A2 2.11860 -0.00283 -0.00114 0.00000 -0.00113 2.11747 A3 2.14214 0.00382 0.00286 0.00000 0.00286 2.14500 A4 2.14859 0.00067 0.00176 0.00000 0.00175 2.15035 A5 2.07879 -0.00033 -0.00021 0.00000 -0.00021 2.07858 A6 2.05580 -0.00035 -0.00155 0.00000 -0.00155 2.05425 A7 2.08571 0.00003 -0.00023 0.00000 -0.00023 2.08548 A8 2.09039 0.00000 0.00043 0.00000 0.00043 2.09082 A9 2.10708 -0.00002 -0.00020 0.00000 -0.00020 2.10688 A10 2.08260 -0.00017 -0.00036 0.00000 -0.00036 2.08224 A11 2.10779 0.00007 0.00001 0.00000 0.00001 2.10780 A12 2.09277 0.00010 0.00036 0.00000 0.00036 2.09313 A13 2.10801 0.00029 0.00127 0.00000 0.00127 2.10928 A14 2.12247 -0.00019 -0.00088 0.00000 -0.00088 2.12159 A15 2.05269 -0.00010 -0.00039 0.00000 -0.00039 2.05230 A16 2.11900 0.00020 -0.00054 0.00000 -0.00054 2.11846 A17 2.17030 0.00164 0.00198 0.00000 0.00198 2.17228 A18 1.99388 -0.00183 -0.00144 0.00000 -0.00144 1.99244 A19 1.91993 -0.00060 0.00418 0.00000 0.00418 1.92410 A20 1.95442 0.00347 0.00513 0.00000 0.00513 1.95954 A21 1.94926 -0.00058 0.00088 0.00000 0.00088 1.95014 A22 1.92999 -0.00206 0.00001 0.00000 0.00001 1.93000 A23 1.86227 -0.00278 -0.00486 0.00000 -0.00486 1.85741 A24 1.88288 -0.00006 0.00162 0.00000 0.00162 1.88450 A25 1.88153 0.00200 -0.00320 0.00000 -0.00320 1.87833 A26 2.03611 0.00022 0.00451 0.00000 0.00451 2.04062 A27 1.93085 0.00101 0.00418 0.00000 0.00419 1.93503 A28 1.86270 -0.00061 -0.00300 0.00000 -0.00301 1.85969 A29 1.89418 0.00014 0.00116 0.00000 0.00117 1.89536 A30 1.91747 -0.00035 -0.00313 0.00000 -0.00313 1.91433 A31 1.80890 -0.00052 -0.00510 0.00000 -0.00510 1.80380 A32 1.95579 -0.00039 0.00066 0.00000 0.00066 1.95645 A33 1.96395 0.00006 0.00115 0.00000 0.00115 1.96510 A34 1.90664 -0.00003 0.00090 0.00000 0.00090 1.90754 A35 1.87921 0.00020 -0.00076 0.00000 -0.00076 1.87845 A36 1.87861 0.00027 -0.00094 0.00000 -0.00094 1.87767 A37 1.87607 -0.00009 -0.00119 0.00000 -0.00119 1.87488 A38 1.93225 0.00126 0.00255 0.00000 0.00255 1.93480 A39 1.94157 -0.00057 0.00031 0.00000 0.00032 1.94189 A40 1.88506 -0.00023 -0.00054 0.00000 -0.00054 1.88452 A41 1.95376 -0.00076 0.00014 0.00000 0.00014 1.95390 A42 1.86388 0.00006 -0.00140 0.00000 -0.00140 1.86248 A43 1.88364 0.00027 -0.00129 0.00000 -0.00129 1.88235 A44 2.00796 -0.00029 0.00201 0.00000 0.00201 2.00997 A45 1.89774 -0.00003 -0.00068 0.00000 -0.00068 1.89706 A46 1.89233 0.00046 0.00046 0.00000 0.00046 1.89279 A47 1.91077 0.00008 0.00010 0.00000 0.00010 1.91087 A48 1.89843 -0.00021 -0.00084 0.00000 -0.00084 1.89759 A49 1.85008 0.00002 -0.00133 0.00000 -0.00133 1.84875 A50 1.93389 -0.00013 0.00138 0.00000 0.00138 1.93527 A51 1.93875 -0.00010 -0.00005 0.00000 -0.00005 1.93870 A52 1.95890 0.00004 0.00050 0.00000 0.00050 1.95940 A53 1.87638 0.00008 -0.00069 0.00000 -0.00069 1.87569 A54 1.87271 0.00006 -0.00096 0.00000 -0.00096 1.87175 A55 1.87967 0.00006 -0.00030 0.00000 -0.00030 1.87937 A56 1.95383 -0.00022 0.00147 0.00000 0.00147 1.95530 A57 1.94264 -0.00010 0.00067 0.00000 0.00067 1.94331 A58 1.93472 -0.00008 -0.00015 0.00000 -0.00015 1.93456 A59 1.87467 0.00017 -0.00097 0.00000 -0.00097 1.87370 A60 1.87907 0.00013 -0.00044 0.00000 -0.00044 1.87863 A61 1.87545 0.00012 -0.00072 0.00000 -0.00072 1.87473 A62 2.02858 -0.00002 0.00244 0.00000 0.00244 2.03102 A63 1.91920 -0.00088 0.00126 0.00000 0.00126 1.92046 A64 1.87664 0.00023 -0.00030 0.00000 -0.00030 1.87633 A65 1.87992 0.00061 -0.00109 0.00000 -0.00109 1.87883 A66 1.90867 -0.00013 -0.00046 0.00000 -0.00046 1.90822 A67 1.84212 0.00022 -0.00232 0.00000 -0.00232 1.83980 A68 1.92215 -0.00008 0.00184 0.00000 0.00184 1.92399 A69 1.95867 0.00002 0.00048 0.00000 0.00048 1.95914 A70 1.94474 -0.00025 -0.00021 0.00000 -0.00021 1.94453 A71 1.87143 0.00004 -0.00115 0.00000 -0.00115 1.87028 A72 1.88046 0.00017 -0.00070 0.00000 -0.00070 1.87976 A73 1.88311 0.00011 -0.00037 0.00000 -0.00037 1.88274 D1 -0.01194 0.00076 0.00463 0.00000 0.00463 -0.00731 D2 3.13385 0.00036 0.00336 0.00000 0.00336 3.13721 D3 3.11510 -0.00002 -0.00263 0.00000 -0.00263 3.11247 D4 -0.02229 -0.00041 -0.00390 0.00000 -0.00390 -0.02619 D5 0.01484 -0.00076 -0.00441 0.00000 -0.00442 0.01042 D6 -3.12206 -0.00201 -0.00803 0.00000 -0.00803 -3.13009 D7 -3.11199 0.00009 0.00302 0.00000 0.00301 -3.10898 D8 0.03430 -0.00116 -0.00060 0.00000 -0.00060 0.03370 D9 2.18778 -0.00230 -0.05205 0.00000 -0.05205 2.13573 D10 0.10033 -0.00072 -0.04997 0.00000 -0.04997 0.05036 D11 -1.99497 -0.00147 -0.04652 0.00000 -0.04652 -2.04148 D12 -0.96937 -0.00318 -0.05989 0.00000 -0.05989 -1.02926 D13 -3.05683 -0.00160 -0.05781 0.00000 -0.05781 -3.11463 D14 1.13107 -0.00234 -0.05435 0.00000 -0.05435 1.07671 D15 0.00013 -0.00025 -0.00179 0.00000 -0.00179 -0.00166 D16 -3.13911 -0.00028 -0.00144 0.00000 -0.00144 -3.14054 D17 3.13758 0.00014 -0.00053 0.00000 -0.00053 3.13704 D18 -0.00166 0.00011 -0.00018 0.00000 -0.00018 -0.00184 D19 0.00928 -0.00029 -0.00148 0.00000 -0.00148 0.00781 D20 -3.13938 0.00008 0.00052 0.00000 0.00052 -3.13886 D21 -3.13469 -0.00026 -0.00183 0.00000 -0.00183 -3.13652 D22 -0.00017 0.00012 0.00017 0.00000 0.00017 0.00000 D23 -0.00632 0.00029 0.00163 0.00000 0.00163 -0.00469 D24 3.12992 0.00065 0.00293 0.00000 0.00293 3.13285 D25 -3.14091 -0.00009 -0.00035 0.00000 -0.00035 -3.14125 D26 -0.00467 0.00028 0.00095 0.00000 0.00095 -0.00372 D27 -0.00620 0.00025 0.00143 0.00000 0.00143 -0.00476 D28 3.13114 0.00140 0.00471 0.00000 0.00471 3.13585 D29 3.14054 -0.00010 0.00019 0.00000 0.00019 3.14073 D30 -0.00531 0.00105 0.00346 0.00000 0.00346 -0.00184 D31 0.11975 -0.00004 0.00108 0.00000 0.00108 0.12083 D32 -3.01744 -0.00122 -0.00231 0.00000 -0.00231 -3.01975 D33 -0.89254 -0.00073 -0.02246 0.00000 -0.02246 -0.91500 D34 1.28349 0.00052 -0.01346 0.00000 -0.01346 1.27002 D35 -3.04313 0.00007 -0.01904 0.00000 -0.01904 -3.06217 D36 1.24524 -0.00119 -0.02150 0.00000 -0.02149 1.22374 D37 -2.86191 0.00006 -0.01250 0.00000 -0.01250 -2.87442 D38 -0.90535 -0.00039 -0.01808 0.00000 -0.01807 -0.92342 D39 -3.02020 -0.00030 -0.02684 0.00000 -0.02684 -3.04704 D40 -0.84417 0.00094 -0.01784 0.00000 -0.01784 -0.86201 D41 1.11240 0.00050 -0.02342 0.00000 -0.02342 1.08898 D42 1.09108 0.00110 0.00197 0.00000 0.00197 1.09306 D43 -1.02965 0.00109 0.00165 0.00000 0.00165 -1.02800 D44 -3.11186 0.00118 0.00181 0.00000 0.00181 -3.11005 D45 -1.04993 -0.00098 -0.00167 0.00000 -0.00167 -1.05161 D46 3.11252 -0.00100 -0.00200 0.00000 -0.00200 3.11052 D47 1.03031 -0.00091 -0.00184 0.00000 -0.00184 1.02847 D48 -3.06858 -0.00049 0.00040 0.00000 0.00041 -3.06817 D49 1.09387 -0.00051 0.00008 0.00000 0.00008 1.09395 D50 -0.98834 -0.00041 0.00024 0.00000 0.00024 -0.98810 D51 1.04249 -0.00113 -0.00245 0.00000 -0.00246 1.04003 D52 -1.09848 -0.00121 -0.00386 0.00000 -0.00386 -1.10234 D53 -3.09579 -0.00115 -0.00160 0.00000 -0.00160 -3.09739 D54 -3.09801 0.00183 0.00497 0.00000 0.00497 -3.09304 D55 1.04421 0.00175 0.00357 0.00000 0.00357 1.04777 D56 -0.95311 0.00182 0.00583 0.00000 0.00583 -0.94728 D57 -1.09295 -0.00043 -0.00148 0.00000 -0.00148 -1.09443 D58 3.04926 -0.00051 -0.00288 0.00000 -0.00288 3.04638 D59 1.05195 -0.00045 -0.00062 0.00000 -0.00062 1.05133 D60 2.12108 0.00146 0.00455 0.00000 0.00455 2.12563 D61 -1.97799 0.00097 0.00686 0.00000 0.00686 -1.97113 D62 0.08615 0.00083 0.00514 0.00000 0.00514 0.09129 D63 -0.07343 -0.00020 -0.00573 0.00000 -0.00573 -0.07916 D64 2.11068 -0.00069 -0.00341 0.00000 -0.00341 2.10727 D65 -2.10837 -0.00083 -0.00514 0.00000 -0.00514 -2.11350 D66 -2.04005 0.00052 0.00128 0.00000 0.00128 -2.03877 D67 0.14407 0.00003 0.00359 0.00000 0.00359 0.14766 D68 2.20820 -0.00011 0.00187 0.00000 0.00187 2.21007 D69 -3.00881 -0.00026 0.00395 0.00000 0.00395 -3.00486 D70 1.12464 -0.00014 0.00292 0.00000 0.00292 1.12755 D71 -0.87935 -0.00038 0.00460 0.00000 0.00460 -0.87475 D72 1.09716 0.00011 0.00151 0.00000 0.00151 1.09867 D73 -1.05257 0.00023 0.00048 0.00000 0.00048 -1.05210 D74 -3.05656 -0.00001 0.00215 0.00000 0.00215 -3.05441 D75 -0.96083 0.00017 0.00385 0.00000 0.00385 -0.95698 D76 -3.11057 0.00029 0.00282 0.00000 0.00282 -3.10774 D77 1.16863 0.00005 0.00450 0.00000 0.00450 1.17313 D78 3.06045 -0.00035 -0.00517 0.00000 -0.00517 3.05527 D79 0.96213 -0.00035 -0.00541 0.00000 -0.00541 0.95672 D80 -1.12428 -0.00038 -0.00485 0.00000 -0.00485 -1.12913 D81 -1.05071 0.00029 -0.00148 0.00000 -0.00148 -1.05219 D82 3.13416 0.00029 -0.00171 0.00000 -0.00171 3.13244 D83 1.04775 0.00026 -0.00115 0.00000 -0.00115 1.04659 D84 0.99545 0.00010 -0.00390 0.00000 -0.00390 0.99155 D85 -1.10286 0.00009 -0.00414 0.00000 -0.00414 -1.10700 D86 3.09391 0.00006 -0.00358 0.00000 -0.00358 3.09034 D87 3.07002 0.00013 -0.00151 0.00000 -0.00151 3.06852 D88 0.98554 0.00017 -0.00152 0.00000 -0.00152 0.98403 D89 -1.11995 0.00014 -0.00144 0.00000 -0.00144 -1.12139 D90 -1.07038 -0.00006 -0.00087 0.00000 -0.00087 -1.07125 D91 3.12833 -0.00001 -0.00088 0.00000 -0.00088 3.12744 D92 1.02284 -0.00004 -0.00081 0.00000 -0.00081 1.02203 D93 0.94386 -0.00010 -0.00286 0.00000 -0.00286 0.94100 D94 -1.14062 -0.00006 -0.00287 0.00000 -0.00287 -1.14350 D95 3.03707 -0.00009 -0.00279 0.00000 -0.00279 3.03428 D96 -3.08294 0.00030 0.00281 0.00000 0.00281 -3.08013 D97 1.11681 0.00028 0.00272 0.00000 0.00272 1.11953 D98 -0.99718 0.00030 0.00301 0.00000 0.00301 -0.99417 D99 -0.92154 -0.00039 0.00536 0.00000 0.00536 -0.91618 D100 -3.00497 -0.00041 0.00526 0.00000 0.00526 -2.99971 D101 1.16422 -0.00039 0.00555 0.00000 0.00555 1.16977 D102 1.07217 0.00012 0.00182 0.00000 0.00182 1.07399 D103 -1.01126 0.00010 0.00172 0.00000 0.00172 -1.00954 D104 -3.12526 0.00012 0.00202 0.00000 0.00202 -3.12324 Item Value Threshold Converged? Maximum Force 0.003819 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.282635 0.001800 NO RMS Displacement 0.048750 0.001200 NO Predicted change in Energy=-6.489454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011271 0.018218 0.011738 2 6 0 0.013280 1.425253 0.031589 3 6 0 1.181172 2.187240 0.040686 4 6 0 2.418448 1.546316 0.031900 5 6 0 2.464938 0.157898 0.004757 6 6 0 1.287582 -0.599892 -0.008130 7 8 0 1.493016 -1.956064 -0.042091 8 6 0 -1.314258 -0.786687 0.040843 9 6 0 -1.456997 -1.742349 -1.195407 10 6 0 -2.548753 0.142742 0.019413 11 6 0 -1.270603 -1.105495 -2.603881 12 6 0 -0.126327 -1.801320 -3.375320 13 6 0 0.268106 -1.134355 -4.696801 14 6 0 -2.587784 -1.113476 -3.398447 15 6 0 -1.400149 -1.658983 1.338340 16 6 0 -1.348014 -0.903586 2.671367 17 1 0 -0.932066 1.952959 0.043147 18 1 0 1.118133 3.270972 0.057055 19 1 0 3.341151 2.119345 0.041271 20 1 0 3.408230 -0.378664 -0.010973 21 1 0 0.655566 -2.417141 -0.159227 22 1 0 -0.777256 -2.601887 -1.106539 23 1 0 -2.452862 -2.198428 -1.124745 24 1 0 -2.601065 0.736041 -0.897617 25 1 0 -2.566793 0.835869 0.863241 26 1 0 -3.458907 -0.463389 0.073545 27 1 0 -0.967317 -0.058809 -2.465226 28 1 0 -0.412523 -2.847205 -3.563097 29 1 0 0.755736 -1.842824 -2.724863 30 1 0 1.129753 -1.638506 -5.146511 31 1 0 0.544862 -0.085068 -4.541649 32 1 0 -0.542377 -1.159146 -5.431963 33 1 0 -2.492983 -0.591577 -4.355405 34 1 0 -3.393431 -0.626558 -2.839293 35 1 0 -2.909616 -2.140935 -3.610520 36 1 0 -0.593798 -2.401998 1.345518 37 1 0 -2.331244 -2.239173 1.285358 38 1 0 -1.352323 -1.610255 3.507489 39 1 0 -2.207405 -0.239813 2.805300 40 1 0 -0.440490 -0.298270 2.752146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407176 0.000000 3 C 2.464582 1.394518 0.000000 4 C 2.851314 2.408213 1.393453 0.000000 5 C 2.457649 2.759988 2.401577 1.389461 0.000000 6 C 1.418247 2.393039 2.789589 2.426246 1.400206 7 O 2.469060 3.691659 4.155847 3.623336 2.327158 8 C 1.551047 2.579752 3.882192 4.401827 3.895621 9 C 2.590870 3.701477 4.891782 5.228831 4.520277 10 C 2.563062 2.865135 4.253560 5.161712 5.013735 11 C 3.122082 3.872821 4.883343 5.252480 4.728152 12 C 3.847313 4.694390 5.411771 5.412181 4.688082 13 C 4.854351 5.382769 5.857513 5.845561 5.347956 14 C 4.434544 4.997582 6.076792 6.626020 6.223198 15 C 2.562223 3.635642 4.810463 5.153873 4.474192 16 C 3.125861 3.774260 4.782308 5.211050 4.772438 17 H 2.152694 1.082722 2.126187 3.375120 3.842311 18 H 3.436220 2.151286 1.085688 2.160067 3.392322 19 H 3.937474 3.399497 2.161045 1.086200 2.148570 20 H 3.420141 3.844686 3.397987 2.164961 1.085332 21 H 2.524940 3.900376 4.638594 4.342036 3.151435 22 H 2.955887 4.258889 5.299745 5.358746 4.400365 23 H 3.503864 4.533214 5.813649 6.252248 5.568914 24 H 2.857708 2.858888 4.158330 5.168758 5.178119 25 H 2.835494 2.774129 4.068174 5.103772 5.149268 26 H 3.503984 3.952823 5.343898 6.211598 5.956733 27 H 2.664379 3.065632 3.992535 4.502829 4.234164 28 H 4.601054 5.599730 6.393180 6.343614 5.480877 29 H 3.392152 4.339309 4.906188 4.674466 3.791449 30 H 5.532022 6.119301 6.445618 6.214481 5.616524 31 H 4.585708 4.845427 5.154229 5.204719 4.941207 32 H 5.597016 6.069454 6.642199 6.777892 6.351100 33 H 5.071004 5.440099 6.367642 6.923958 6.644825 34 H 4.487327 4.904852 6.094156 6.836890 6.559304 35 H 5.129744 5.875881 6.985625 7.433123 6.873186 36 H 2.828873 4.091797 5.090600 5.136964 4.207918 37 H 3.493609 4.527333 5.786140 6.201666 5.512645 38 H 4.090427 4.812594 5.732216 6.021825 5.474211 39 H 3.576743 3.923946 5.001613 5.681595 5.461868 40 H 2.795370 3.252363 4.019896 4.356118 4.024643 6 7 8 9 10 6 C 0.000000 7 O 1.372064 0.000000 8 C 2.608997 3.042221 0.000000 9 C 3.201180 3.174647 1.569069 0.000000 10 C 3.907650 4.554631 1.545405 2.494250 0.000000 11 C 3.679385 3.863137 2.664228 1.556961 3.173868 12 C 3.844547 3.708993 3.756439 2.554639 4.601276 13 C 4.827900 4.882820 5.006997 3.950367 5.639889 14 C 5.174600 5.350515 3.682034 2.554907 3.641617 15 C 3.187249 3.219355 1.565815 2.535755 2.510991 16 C 3.770716 4.067188 2.633337 3.958199 3.093451 17 H 3.383270 4.600951 2.766177 3.932539 2.427164 18 H 3.875119 5.241400 4.730898 5.773504 4.820093 19 H 3.407907 4.475657 5.487974 6.282059 6.212761 20 H 2.132158 2.481371 4.740365 5.189697 5.979836 21 H 1.929940 0.963138 2.564881 2.447843 4.105188 22 H 3.078643 2.589261 2.213551 1.099432 3.455279 23 H 4.218184 4.098882 2.155928 1.097611 2.607560 24 H 4.206838 4.974018 2.203471 2.745904 1.093474 25 H 4.204391 5.009647 2.208591 3.480932 1.092152 26 H 4.749154 5.173296 2.169127 2.693255 1.094854 27 H 3.378559 3.940101 2.632596 2.164841 2.952118 28 H 4.536361 4.101548 4.248205 2.813821 5.132021 29 H 3.034532 2.784541 3.612400 2.691751 4.732143 30 H 5.244673 5.127173 5.797191 4.723694 6.587186 31 H 4.622713 4.964438 4.994781 4.236905 5.515945 32 H 5.751477 5.816238 5.539507 4.373221 5.952979 33 H 5.761211 6.029485 4.555707 3.518968 4.436369 34 H 5.470656 5.785264 3.555810 2.774370 3.078556 35 H 5.741821 5.670188 4.208516 2.846357 4.303698 36 H 2.935905 2.545409 2.197832 2.763430 3.472189 37 H 4.178069 4.057984 2.166286 2.676815 2.706186 38 H 4.511043 4.562352 3.563334 4.705915 4.083028 39 H 4.501109 4.974562 2.956181 4.338938 2.832673 40 H 3.270524 3.780805 2.890188 4.324561 3.479525 11 12 13 14 15 11 C 0.000000 12 C 1.545528 0.000000 13 C 2.597839 1.531905 0.000000 14 C 1.538299 2.555863 3.137239 0.000000 15 C 3.982994 4.884821 6.283410 4.913778 0.000000 16 C 5.279679 6.233849 7.546854 6.198688 1.533070 17 H 4.059003 5.140986 5.782648 4.897856 3.865586 18 H 5.651558 6.249643 6.536712 6.700575 5.682244 19 H 6.218094 6.250449 6.517629 7.578592 6.199844 20 H 5.398420 5.082901 5.691084 6.925830 5.155615 21 H 3.377407 3.366578 4.731305 4.765649 2.653954 22 H 2.173618 2.492385 4.017015 3.278143 2.693417 23 H 2.186341 3.261219 4.614705 2.522904 2.732397 24 H 2.841254 4.324528 5.115107 3.110473 3.489677 25 H 4.179706 5.556621 6.544654 4.686403 2.794829 26 H 3.517043 4.979038 6.090733 3.638159 2.695856 27 H 1.098526 2.138195 2.768211 2.146890 4.149099 28 H 2.165629 1.100474 2.163884 2.786518 5.139199 29 H 2.159709 1.096746 2.151337 3.487806 4.603396 30 H 3.537057 2.177467 1.094917 4.141432 6.960899 31 H 2.844667 2.180904 1.096207 3.489700 6.390192 32 H 2.920828 2.194371 1.094514 2.884608 6.842705 33 H 2.196853 2.832862 2.834567 1.094137 5.895115 34 H 2.188880 3.513026 4.137033 1.094901 4.742541 35 H 2.184450 2.813779 3.505870 1.097371 5.196344 36 H 4.211501 4.781804 6.233732 5.304853 1.096505 37 H 4.187645 5.174485 6.615397 4.824007 1.098347 38 H 6.132725 6.993757 8.376315 7.033144 2.170223 39 H 5.557540 6.705912 7.950464 6.276501 2.194921 40 H 5.479757 6.316938 7.529141 6.565458 2.184338 16 17 18 19 20 16 C 0.000000 17 H 3.903896 0.000000 18 H 5.508489 2.437349 0.000000 19 H 6.167964 4.276456 2.503658 0.000000 20 H 5.485649 4.927227 4.309178 2.499455 0.000000 21 H 3.783840 4.653955 5.710988 5.275629 3.428487 22 H 4.181216 4.700251 6.279883 6.369362 4.864286 23 H 4.160261 4.572833 6.637997 7.319381 6.237342 24 H 4.122640 2.269688 4.601056 6.172922 6.175786 25 H 2.789346 2.143076 4.489804 6.101372 6.159565 26 H 3.376140 3.496367 5.907201 7.274087 6.868180 27 H 5.219499 3.215647 4.668881 5.439648 5.027035 28 H 6.597071 6.026316 7.271898 7.193619 5.771433 29 H 5.867473 4.991846 5.832780 5.480388 4.067517 30 H 8.233994 6.639447 7.154035 6.776784 5.757813 31 H 7.502037 5.230222 5.721864 5.803604 5.367691 32 H 8.147289 6.309824 7.246555 7.469041 6.753043 33 H 7.126278 5.315861 6.886890 7.792110 7.331012 34 H 5.884544 4.584832 6.628257 7.822545 7.370443 35 H 6.590277 5.832662 7.678712 8.399860 7.481813 36 H 2.138213 4.558096 6.064110 6.134119 4.685101 37 H 2.161378 4.590725 6.615787 7.260888 6.171185 38 H 1.094760 4.987462 6.468001 6.924831 6.046425 39 H 1.094114 3.750230 5.562164 6.632643 6.283791 40 H 1.093861 3.556453 4.736276 5.243521 4.738558 21 22 23 24 25 21 H 0.000000 22 H 1.727574 0.000000 23 H 3.262267 1.723591 0.000000 24 H 4.592758 3.809421 2.946975 0.000000 25 H 4.691600 4.347487 3.629329 1.764018 0.000000 26 H 4.560726 3.627261 2.336319 1.765696 1.762827 27 H 3.676018 2.889532 2.929455 2.399650 3.799667 28 H 3.593342 2.495574 3.244913 4.973344 6.148039 29 H 2.631039 2.354828 3.603046 4.610585 5.575759 30 H 5.069924 4.570137 5.415094 6.132746 7.476904 31 H 4.965526 4.458964 5.012772 4.883651 6.304233 32 H 5.551519 4.565738 4.825162 5.328248 6.907093 33 H 5.554634 4.188102 3.608427 3.705476 5.410852 34 H 5.175260 3.707928 2.509007 2.500925 4.065806 35 H 4.969732 3.321048 2.528045 3.966364 5.384555 36 H 1.955862 2.467022 3.098348 4.348340 3.822183 37 H 3.322579 2.875346 2.413514 3.700012 3.112805 38 H 4.257639 4.754292 4.797367 5.144845 3.801383 39 H 4.661092 4.788236 4.397918 3.849527 2.248966 40 H 3.763913 4.506608 4.763458 4.365622 3.061928 26 27 28 29 30 26 H 0.000000 27 H 3.580093 0.000000 28 H 5.309256 3.047666 0.000000 29 H 5.243773 2.493799 1.753923 0.000000 30 H 7.048807 3.752656 2.519279 2.458864 0.000000 31 H 6.121545 2.568834 3.082783 2.536708 1.766670 32 H 6.269039 3.192623 2.521719 3.079108 1.762750 33 H 4.534870 2.486821 3.169215 3.844277 3.853067 34 H 2.918140 2.519582 3.786947 4.325272 5.177497 35 H 4.085122 3.069116 2.595484 3.782600 4.350655 36 H 3.685779 4.489078 4.932096 4.324572 6.760176 37 H 2.427658 4.547655 5.249639 5.076260 7.328590 38 H 4.188672 6.182924 7.239231 6.583329 9.002956 39 H 3.013093 5.417475 7.111721 6.475536 8.736376 40 H 4.038937 5.249368 6.810297 5.815001 8.163986 31 32 33 34 35 31 H 0.000000 32 H 1.768726 0.000000 33 H 3.085408 2.299125 0.000000 34 H 4.324509 3.890256 1.763697 0.000000 35 H 4.126380 3.144103 1.768883 1.766976 0.000000 36 H 6.428332 6.890687 6.275751 5.338798 5.476630 37 H 6.845887 7.034835 5.878686 4.554286 4.930902 38 H 8.409170 8.987398 8.010239 6.739097 7.305672 39 H 7.847075 8.453993 7.175026 5.780802 6.728308 40 H 7.363140 8.229893 7.403786 6.331811 7.069337 36 37 38 39 40 36 H 0.000000 37 H 1.746095 0.000000 38 H 2.424116 2.508324 0.000000 39 H 3.067529 2.514558 1.761348 0.000000 40 H 2.535306 3.081156 1.767283 1.768681 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 -0.952441 -0.103681 0.234681 2 6 0 -1.424589 -0.535343 1.488032 3 6 0 -2.043246 -1.769099 1.687501 4 6 0 -2.215144 -2.632811 0.607609 5 6 0 -1.757632 -2.251484 -0.647729 6 6 0 -1.133986 -1.012490 -0.838879 7 8 0 -0.730427 -0.780139 -2.129504 8 6 0 -0.304841 1.294177 0.054803 9 6 0 1.152602 1.204960 -0.519544 10 6 0 -0.199859 2.053232 1.396850 11 6 0 2.147534 0.267074 0.225175 12 6 0 2.703859 -0.813920 -0.729085 13 6 0 3.546367 -1.903536 -0.058527 14 6 0 3.271502 1.070488 0.901628 15 6 0 -1.156068 2.173602 -0.921824 16 6 0 -2.607101 2.442623 -0.506567 17 1 0 -1.309836 0.114740 2.346233 18 1 0 -2.387697 -2.045817 2.679216 19 1 0 -2.696522 -3.597625 0.738901 20 1 0 -1.865159 -2.898768 -1.512257 21 1 0 -0.215488 0.032429 -2.176479 22 1 0 1.138093 0.927029 -1.583167 23 1 0 1.547602 2.228974 -0.530547 24 1 0 0.444547 1.535702 2.112804 25 1 0 -1.171766 2.200311 1.872834 26 1 0 0.231533 3.043754 1.219447 27 1 0 1.591344 -0.261494 1.011322 28 1 0 3.298346 -0.320464 -1.512749 29 1 0 1.860525 -1.288607 -1.245139 30 1 0 3.841671 -2.669682 -0.782860 31 1 0 2.982884 -2.403401 0.737898 32 1 0 4.464413 -1.504389 0.384004 33 1 0 3.928663 0.432755 1.500436 34 1 0 2.866471 1.839103 1.567953 35 1 0 3.892886 1.578722 0.153429 36 1 0 -1.174708 1.717318 -1.918708 37 1 0 -0.630790 3.129877 -1.048263 38 1 0 -3.124963 3.010631 -1.286109 39 1 0 -2.672427 3.027111 0.416033 40 1 0 -3.157958 1.510157 -0.352955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5929806 0.4375836 0.3393993 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 1179.7984320670 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) = -661.312144265 A.U. after 15 cycles Convg = 0.3806D-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 0.000397938 -0.000439280 -0.000105518 2 6 -0.000052128 -0.000484226 0.000036480 3 6 -0.000034452 -0.000428984 0.000017069 4 6 -0.000231824 -0.000166174 -0.000004480 5 6 -0.000319289 -0.000436325 -0.000006784 6 6 -0.001291600 0.001719541 -0.000075586 7 8 0.000626318 -0.000816244 0.000245155 8 6 0.000111647 0.000246939 -0.000101823 9 6 -0.000106981 -0.000506683 0.000019060 10 6 0.000334132 0.000152649 -0.000102912 11 6 0.000339003 0.000784132 0.000185122 12 6 -0.000093110 -0.000651683 0.000392158 13 6 -0.000201102 0.000324903 -0.000091044 14 6 -0.000198511 -0.000309069 0.000094657 15 6 0.000174736 -0.000588402 -0.000250937 16 6 -0.000003520 0.000485728 -0.000194586 17 1 -0.000227740 -0.000077482 -0.000048817 18 1 -0.000050240 -0.000104861 -0.000004998 19 1 -0.000083946 -0.000098785 0.000002262 20 1 -0.000113255 0.000005363 -0.000001507 21 1 -0.000462306 0.000562743 0.000087471 22 1 0.000210426 0.000252511 0.000141323 23 1 -0.000032683 0.000300590 -0.000056921 24 1 0.000280627 0.000006804 -0.000185487 25 1 0.000200820 -0.000055632 0.000206027 26 1 0.000223497 -0.000161412 -0.000004071 27 1 -0.000019727 0.000044781 0.000194909 28 1 -0.000055820 0.000143319 -0.000121678 29 1 -0.000067855 0.000159169 0.000054721 30 1 -0.000061522 -0.000128848 0.000248082 31 1 -0.000035125 -0.000082572 0.000079170 32 1 -0.000102676 -0.000017455 0.000123458 33 1 0.000304204 -0.000012837 0.000031909 34 1 0.000155699 0.000041845 0.000144778 35 1 0.000097567 0.000027220 0.000052444 36 1 0.000463793 0.000243209 -0.000416946 37 1 -0.000050036 0.000239285 -0.000026315 38 1 -0.000023867 -0.000199760 -0.000256243 39 1 -0.000039828 0.000053531 -0.000183847 40 1 0.000038739 -0.000027550 -0.000115753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719541 RMS 0.000315781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001966095 RMS 0.000361244 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 3 2 4 Eigenvalues --- 0.00206 0.00230 0.00230 0.00290 0.00302 Eigenvalues --- 0.00373 0.00438 0.00449 0.00812 0.01391 Eigenvalues --- 0.02051 0.02139 0.02168 0.02168 0.02212 Eigenvalues --- 0.02222 0.02234 0.02257 0.02386 0.03125 Eigenvalues --- 0.03289 0.03337 0.03484 0.04563 0.04670 Eigenvalues --- 0.04749 0.04774 0.04845 0.04871 0.05234 Eigenvalues --- 0.05301 0.05396 0.05410 0.05428 0.05510 Eigenvalues --- 0.05579 0.05590 0.05624 0.05825 0.08775 Eigenvalues --- 0.08954 0.09122 0.12474 0.12572 0.12792 Eigenvalues --- 0.14376 0.15653 0.15984 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 0.16056 0.16804 0.16948 Eigenvalues --- 0.18753 0.21735 0.21914 0.21978 0.22014 Eigenvalues --- 0.22411 0.24497 0.25007 0.26437 0.27570 Eigenvalues --- 0.27897 0.28083 0.28581 0.29163 0.29289 Eigenvalues --- 0.29730 0.29963 0.32629 0.33790 0.33860 Eigenvalues --- 0.33906 0.33990 0.34045 0.34062 0.34173 Eigenvalues --- 0.34278 0.34355 0.34378 0.34400 0.34423 Eigenvalues --- 0.34463 0.34473 0.34495 0.34508 0.34511 Eigenvalues --- 0.34517 0.34695 0.35437 0.35491 0.35513 Eigenvalues --- 0.35716 0.41904 0.42559 0.45209 0.46828 Eigenvalues --- 0.47513 0.48163 0.49989 0.552761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.78310575D-04. Quartic linear search produced a step of 0.23143. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.04283623 RMS(Int)= 0.00040358 Iteration 2 RMS(Cart)= 0.00071811 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65918 -0.00107 -0.00006 -0.00112 -0.00118 2.65800 R2 2.68010 -0.00195 -0.00017 -0.00354 -0.00370 2.67639 R3 2.93105 -0.00197 -0.00025 -0.00477 -0.00502 2.92604 R4 2.63526 -0.00043 0.00002 0.00043 0.00045 2.63571 R5 2.04605 0.00016 0.00003 0.00070 0.00073 2.04678 R6 2.63325 -0.00009 0.00007 0.00140 0.00147 2.63472 R7 2.05165 -0.00010 0.00001 0.00018 0.00019 2.05184 R8 2.62570 -0.00026 0.00004 0.00085 0.00089 2.62659 R9 2.05262 -0.00012 0.00000 0.00010 0.00010 2.05272 R10 2.64601 -0.00094 -0.00004 -0.00087 -0.00090 2.64510 R11 2.05098 -0.00010 0.00000 0.00010 0.00010 2.05108 R12 2.59283 0.00026 0.00015 0.00368 0.00383 2.59665 R13 1.82007 0.00012 0.00006 0.00135 0.00141 1.82148 R14 2.96511 -0.00142 -0.00018 -0.00267 -0.00285 2.96226 R15 2.92039 -0.00087 -0.00001 -0.00012 -0.00012 2.92027 R16 2.95896 -0.00133 -0.00007 -0.00183 -0.00190 2.95706 R17 2.94223 -0.00112 -0.00009 -0.00149 -0.00158 2.94065 R18 2.07762 -0.00005 0.00002 0.00015 0.00017 2.07779 R19 2.07418 -0.00010 0.00001 -0.00001 -0.00001 2.07418 R20 2.06637 0.00014 0.00003 0.00072 0.00074 2.06711 R21 2.06387 0.00012 0.00004 0.00074 0.00078 2.06465 R22 2.06897 -0.00009 0.00000 0.00007 0.00008 2.06905 R23 2.92063 -0.00070 -0.00002 0.00012 0.00011 2.92073 R24 2.90696 -0.00047 0.00004 0.00103 0.00107 2.90803 R25 2.07591 0.00006 0.00002 0.00036 0.00038 2.07629 R26 2.89488 -0.00037 0.00004 0.00121 0.00126 2.89614 R27 2.07959 -0.00010 0.00001 0.00020 0.00021 2.07980 R28 2.07255 -0.00003 0.00003 0.00044 0.00047 2.07302 R29 2.06909 -0.00009 0.00001 0.00030 0.00031 2.06940 R30 2.07153 -0.00008 0.00002 0.00038 0.00040 2.07193 R31 2.06833 0.00000 0.00002 0.00053 0.00055 2.06888 R32 2.06762 -0.00001 0.00002 0.00047 0.00049 2.06811 R33 2.06906 -0.00002 0.00002 0.00039 0.00041 2.06947 R34 2.07373 -0.00006 0.00002 0.00037 0.00039 2.07412 R35 2.89708 -0.00050 0.00003 0.00084 0.00087 2.89795 R36 2.07209 0.00018 0.00002 0.00083 0.00085 2.07294 R37 2.07557 -0.00009 0.00000 0.00012 0.00013 2.07570 R38 2.06880 -0.00006 0.00001 0.00037 0.00039 2.06918 R39 2.06758 0.00004 0.00003 0.00067 0.00070 2.06828 R40 2.06710 0.00001 0.00002 0.00048 0.00050 2.06760 A1 2.02050 0.00063 0.00013 0.00239 0.00253 2.02302 A2 2.11747 -0.00006 0.00008 0.00049 0.00057 2.11804 A3 2.14500 -0.00057 -0.00020 -0.00286 -0.00306 2.14194 A4 2.15035 -0.00047 -0.00013 -0.00245 -0.00258 2.14777 A5 2.07858 0.00005 0.00001 0.00022 0.00024 2.07882 A6 2.05425 0.00042 0.00011 0.00223 0.00235 2.05660 A7 2.08548 -0.00006 0.00002 0.00043 0.00044 2.08592 A8 2.09082 -0.00003 -0.00003 -0.00072 -0.00075 2.09007 A9 2.10688 0.00009 0.00001 0.00029 0.00031 2.10719 A10 2.08224 -0.00003 0.00003 0.00040 0.00042 2.08267 A11 2.10780 0.00005 0.00000 0.00006 0.00006 2.10787 A12 2.09313 -0.00002 -0.00003 -0.00046 -0.00049 2.09264 A13 2.10928 -0.00041 -0.00009 -0.00196 -0.00205 2.10724 A14 2.12159 0.00025 0.00006 0.00130 0.00136 2.12296 A15 2.05230 0.00016 0.00003 0.00066 0.00069 2.05299 A16 2.11846 0.00034 0.00004 0.00120 0.00124 2.11970 A17 2.17228 -0.00065 -0.00014 -0.00243 -0.00258 2.16970 A18 1.99244 0.00031 0.00010 0.00123 0.00134 1.99378 A19 1.92410 -0.00130 -0.00030 -0.00741 -0.00771 1.91639 A20 1.95954 0.00016 -0.00037 -0.00294 -0.00331 1.95623 A21 1.95014 -0.00036 -0.00006 -0.00247 -0.00253 1.94761 A22 1.93000 -0.00015 0.00000 -0.00230 -0.00230 1.92769 A23 1.85741 0.00010 0.00035 0.00437 0.00472 1.86213 A24 1.88450 -0.00025 -0.00012 -0.00244 -0.00259 1.88191 A25 1.87833 0.00053 0.00023 0.00637 0.00660 1.88493 A26 2.04062 -0.00122 -0.00032 -0.00654 -0.00688 2.03374 A27 1.93503 0.00027 -0.00030 -0.00326 -0.00359 1.93145 A28 1.85969 0.00033 0.00021 0.00255 0.00278 1.86247 A29 1.89536 0.00042 -0.00008 -0.00013 -0.00026 1.89510 A30 1.91433 0.00037 0.00022 0.00302 0.00325 1.91758 A31 1.80380 -0.00002 0.00037 0.00612 0.00648 1.81028 A32 1.95645 -0.00029 -0.00005 -0.00150 -0.00155 1.95490 A33 1.96510 -0.00026 -0.00008 -0.00179 -0.00187 1.96323 A34 1.90754 -0.00025 -0.00006 -0.00150 -0.00157 1.90598 A35 1.87845 0.00029 0.00005 0.00151 0.00156 1.88001 A36 1.87767 0.00030 0.00007 0.00202 0.00209 1.87976 A37 1.87488 0.00025 0.00009 0.00159 0.00167 1.87655 A38 1.93480 -0.00022 -0.00018 -0.00338 -0.00356 1.93124 A39 1.94189 0.00005 -0.00002 -0.00111 -0.00114 1.94075 A40 1.88452 0.00001 0.00004 0.00084 0.00088 1.88540 A41 1.95390 0.00001 -0.00001 -0.00083 -0.00085 1.95305 A42 1.86248 0.00016 0.00010 0.00308 0.00318 1.86566 A43 1.88235 0.00001 0.00009 0.00181 0.00191 1.88426 A44 2.00997 -0.00061 -0.00014 -0.00330 -0.00345 2.00652 A45 1.89706 0.00022 0.00005 0.00090 0.00094 1.89800 A46 1.89279 0.00010 -0.00003 -0.00006 -0.00010 1.89269 A47 1.91087 0.00011 -0.00001 -0.00043 -0.00044 1.91043 A48 1.89759 0.00023 0.00006 0.00112 0.00118 1.89877 A49 1.84875 -0.00001 0.00010 0.00224 0.00234 1.85109 A50 1.93527 -0.00033 -0.00010 -0.00244 -0.00254 1.93273 A51 1.93870 -0.00004 0.00000 0.00002 0.00002 1.93872 A52 1.95940 -0.00013 -0.00004 -0.00075 -0.00078 1.95861 A53 1.87569 0.00018 0.00005 0.00115 0.00120 1.87689 A54 1.87175 0.00024 0.00007 0.00165 0.00171 1.87346 A55 1.87937 0.00010 0.00002 0.00059 0.00061 1.87998 A56 1.95530 -0.00035 -0.00011 -0.00265 -0.00276 1.95254 A57 1.94331 -0.00021 -0.00005 -0.00119 -0.00124 1.94207 A58 1.93456 -0.00002 0.00001 0.00020 0.00021 1.93477 A59 1.87370 0.00029 0.00007 0.00178 0.00185 1.87554 A60 1.87863 0.00018 0.00003 0.00080 0.00083 1.87946 A61 1.87473 0.00016 0.00005 0.00132 0.00137 1.87610 A62 2.03102 -0.00077 -0.00018 -0.00402 -0.00420 2.02683 A63 1.92046 -0.00018 -0.00009 -0.00424 -0.00433 1.91613 A64 1.87633 0.00026 0.00002 0.00108 0.00111 1.87744 A65 1.87883 0.00050 0.00008 0.00234 0.00240 1.88123 A66 1.90822 0.00019 0.00003 0.00098 0.00101 1.90922 A67 1.83980 0.00007 0.00017 0.00474 0.00490 1.84470 A68 1.92399 -0.00039 -0.00013 -0.00314 -0.00327 1.92072 A69 1.95914 -0.00012 -0.00003 -0.00066 -0.00069 1.95845 A70 1.94453 -0.00008 0.00002 0.00007 0.00008 1.94461 A71 1.87028 0.00028 0.00008 0.00194 0.00203 1.87231 A72 1.87976 0.00023 0.00005 0.00131 0.00136 1.88111 A73 1.88274 0.00012 0.00003 0.00070 0.00073 1.88347 D1 -0.00731 0.00006 -0.00033 0.00067 0.00034 -0.00697 D2 3.13721 0.00001 -0.00024 -0.00107 -0.00131 3.13590 D3 3.11247 0.00002 0.00019 0.00191 0.00210 3.11457 D4 -0.02619 -0.00003 0.00028 0.00017 0.00045 -0.02574 D5 0.01042 -0.00007 0.00032 -0.00094 -0.00062 0.00980 D6 -3.13009 -0.00020 0.00058 -0.00476 -0.00418 -3.13427 D7 -3.10898 -0.00003 -0.00022 -0.00224 -0.00246 -3.11144 D8 0.03370 -0.00016 0.00004 -0.00606 -0.00602 0.02768 D9 2.13573 -0.00007 0.00374 -0.01337 -0.00963 2.12610 D10 0.05036 -0.00006 0.00359 -0.01523 -0.01164 0.03872 D11 -2.04148 -0.00038 0.00334 -0.02009 -0.01675 -2.05823 D12 -1.02926 -0.00010 0.00430 -0.01198 -0.00767 -1.03694 D13 -3.11463 -0.00009 0.00415 -0.01383 -0.00968 -3.12432 D14 1.07671 -0.00041 0.00390 -0.01869 -0.01479 1.06192 D15 -0.00166 -0.00002 0.00013 0.00003 0.00016 -0.00150 D16 -3.14054 -0.00003 0.00010 -0.00062 -0.00052 -3.14106 D17 3.13704 0.00004 0.00004 0.00175 0.00179 3.13883 D18 -0.00184 0.00002 0.00001 0.00109 0.00111 -0.00074 D19 0.00781 -0.00003 0.00011 -0.00049 -0.00039 0.00742 D20 -3.13886 0.00000 -0.00004 -0.00009 -0.00013 -3.13899 D21 -3.13652 -0.00002 0.00013 0.00017 0.00030 -3.13622 D22 0.00000 0.00002 -0.00001 0.00057 0.00055 0.00056 D23 -0.00469 0.00002 -0.00012 0.00021 0.00009 -0.00460 D24 3.13285 0.00006 -0.00021 0.00110 0.00090 3.13374 D25 -3.14125 -0.00001 0.00003 -0.00019 -0.00017 -3.14142 D26 -0.00372 0.00003 -0.00007 0.00071 0.00064 -0.00308 D27 -0.00476 0.00003 -0.00010 0.00055 0.00045 -0.00432 D28 3.13585 0.00015 -0.00034 0.00400 0.00366 3.13951 D29 3.14073 -0.00001 -0.00001 -0.00031 -0.00033 3.14040 D30 -0.00184 0.00011 -0.00025 0.00313 0.00289 0.00105 D31 0.12083 -0.00003 -0.00008 -0.00160 -0.00168 0.11915 D32 -3.01975 -0.00016 0.00017 -0.00517 -0.00501 -3.02475 D33 -0.91500 0.00011 0.00161 0.04395 0.04556 -0.86944 D34 1.27002 -0.00008 0.00097 0.03547 0.03645 1.30647 D35 -3.06217 0.00020 0.00137 0.04243 0.04380 -3.01837 D36 1.22374 -0.00017 0.00154 0.04204 0.04357 1.26732 D37 -2.87442 -0.00036 0.00090 0.03355 0.03446 -2.83995 D38 -0.92342 -0.00008 0.00130 0.04052 0.04181 -0.88161 D39 -3.04704 0.00037 0.00193 0.05040 0.05231 -2.99472 D40 -0.86201 0.00018 0.00128 0.04192 0.04320 -0.81881 D41 1.08898 0.00045 0.00168 0.04888 0.05056 1.13953 D42 1.09306 0.00000 -0.00014 -0.00887 -0.00901 1.08404 D43 -1.02800 0.00001 -0.00012 -0.00843 -0.00855 -1.03655 D44 -3.11005 0.00002 -0.00013 -0.00828 -0.00841 -3.11846 D45 -1.05161 -0.00005 0.00012 -0.00664 -0.00651 -1.05812 D46 3.11052 -0.00003 0.00014 -0.00620 -0.00605 3.10447 D47 1.02847 -0.00003 0.00013 -0.00605 -0.00591 1.02256 D48 -3.06817 -0.00007 -0.00003 -0.00903 -0.00907 -3.07724 D49 1.09395 -0.00005 -0.00001 -0.00858 -0.00860 1.08535 D50 -0.98810 -0.00004 -0.00002 -0.00844 -0.00846 -0.99656 D51 1.04003 -0.00002 0.00018 0.00686 0.00704 1.04707 D52 -1.10234 0.00003 0.00028 0.01022 0.01049 -1.09185 D53 -3.09739 -0.00011 0.00011 0.00620 0.00632 -3.09107 D54 -3.09304 -0.00008 -0.00036 0.00014 -0.00020 -3.09324 D55 1.04777 -0.00003 -0.00026 0.00351 0.00325 1.05102 D56 -0.94728 -0.00016 -0.00042 -0.00051 -0.00093 -0.94820 D57 -1.09443 0.00018 0.00011 0.00721 0.00732 -1.08711 D58 3.04638 0.00023 0.00021 0.01057 0.01077 3.05715 D59 1.05133 0.00009 0.00004 0.00655 0.00659 1.05793 D60 2.12563 0.00007 -0.00033 0.01244 0.01211 2.13774 D61 -1.97113 -0.00005 -0.00049 0.00801 0.00753 -1.96360 D62 0.09129 0.00000 -0.00037 0.01010 0.00973 0.10102 D63 -0.07916 0.00030 0.00041 0.02220 0.02261 -0.05654 D64 2.10727 0.00019 0.00025 0.01778 0.01803 2.12530 D65 -2.11350 0.00024 0.00037 0.01987 0.02024 -2.09327 D66 -2.03877 -0.00008 -0.00009 0.01353 0.01343 -2.02534 D67 0.14766 -0.00019 -0.00026 0.00911 0.00885 0.15650 D68 2.21007 -0.00014 -0.00013 0.01119 0.01105 2.22112 D69 -3.00486 -0.00005 -0.00028 -0.00315 -0.00343 -3.00829 D70 1.12755 0.00007 -0.00021 -0.00093 -0.00114 1.12641 D71 -0.87475 -0.00009 -0.00033 -0.00401 -0.00434 -0.87909 D72 1.09867 0.00004 -0.00011 0.00147 0.00136 1.10004 D73 -1.05210 0.00017 -0.00003 0.00369 0.00365 -1.04844 D74 -3.05441 0.00000 -0.00015 0.00061 0.00046 -3.05395 D75 -0.95698 -0.00008 -0.00028 -0.00216 -0.00244 -0.95941 D76 -3.10774 0.00005 -0.00020 0.00006 -0.00014 -3.10789 D77 1.17313 -0.00011 -0.00032 -0.00302 -0.00334 1.16979 D78 3.05527 0.00012 0.00037 0.00965 0.01002 3.06529 D79 0.95672 0.00014 0.00039 0.01002 0.01041 0.96713 D80 -1.12913 0.00009 0.00035 0.00901 0.00936 -1.11977 D81 -1.05219 -0.00013 0.00011 0.00374 0.00385 -1.04834 D82 3.13244 -0.00011 0.00012 0.00412 0.00424 3.13668 D83 1.04659 -0.00016 0.00008 0.00311 0.00319 1.04978 D84 0.99155 0.00007 0.00028 0.00815 0.00843 0.99998 D85 -1.10700 0.00009 0.00030 0.00852 0.00882 -1.09818 D86 3.09034 0.00005 0.00026 0.00751 0.00777 3.09810 D87 3.06852 0.00000 0.00011 0.00344 0.00355 3.07207 D88 0.98403 0.00001 0.00011 0.00360 0.00371 0.98773 D89 -1.12139 -0.00001 0.00010 0.00335 0.00345 -1.11794 D90 -1.07125 -0.00007 0.00006 0.00190 0.00196 -1.06929 D91 3.12744 -0.00006 0.00006 0.00205 0.00211 3.12956 D92 1.02203 -0.00008 0.00006 0.00180 0.00186 1.02389 D93 0.94100 0.00011 0.00021 0.00495 0.00516 0.94615 D94 -1.14350 0.00012 0.00021 0.00511 0.00531 -1.13818 D95 3.03428 0.00010 0.00020 0.00486 0.00506 3.03933 D96 -3.08013 0.00009 -0.00020 -0.00501 -0.00521 -3.08534 D97 1.11953 0.00009 -0.00020 -0.00491 -0.00510 1.11443 D98 -0.99417 0.00008 -0.00022 -0.00540 -0.00561 -0.99978 D99 -0.91618 -0.00029 -0.00038 -0.01161 -0.01200 -0.92818 D100 -2.99971 -0.00030 -0.00038 -0.01151 -0.01189 -3.01160 D101 1.16977 -0.00030 -0.00040 -0.01200 -0.01240 1.15737 D102 1.07399 0.00016 -0.00013 -0.00432 -0.00445 1.06954 D103 -1.00954 0.00015 -0.00012 -0.00422 -0.00434 -1.01388 D104 -3.12324 0.00014 -0.00014 -0.00471 -0.00486 -3.12810 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.177547 0.001800 NO RMS Displacement 0.042835 0.001200 NO Predicted change in Energy=-8.593950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012617 0.022223 0.001597 2 6 0 -0.019153 1.428680 0.016746 3 6 0 1.146174 2.195044 0.009979 4 6 0 2.386577 1.558771 -0.010961 5 6 0 2.439052 0.170018 -0.033722 6 6 0 1.263910 -0.590420 -0.030251 7 8 0 1.470861 -1.948568 -0.057175 8 6 0 -1.330078 -0.790109 0.045561 9 6 0 -1.479544 -1.738130 -1.193860 10 6 0 -2.568328 0.134444 0.049085 11 6 0 -1.251498 -1.094846 -2.592324 12 6 0 -0.124463 -1.829603 -3.353086 13 6 0 0.308872 -1.166946 -4.665289 14 6 0 -2.558005 -1.050767 -3.404239 15 6 0 -1.383838 -1.675196 1.334886 16 6 0 -1.320205 -0.926040 2.671461 17 1 0 -0.967818 1.950983 0.035746 18 1 0 1.078540 3.278645 0.022955 19 1 0 3.307052 2.135541 -0.014146 20 1 0 3.383852 -0.363688 -0.057714 21 1 0 0.628177 -2.405311 -0.158872 22 1 0 -0.817198 -2.610432 -1.097245 23 1 0 -2.487475 -2.169497 -1.141542 24 1 0 -2.630635 0.739586 -0.860019 25 1 0 -2.578767 0.815603 0.903259 26 1 0 -3.474558 -0.477500 0.104440 27 1 0 -0.912375 -0.060959 -2.439763 28 1 0 -0.447782 -2.862415 -3.553203 29 1 0 0.747284 -1.907267 -2.691706 30 1 0 1.154437 -1.702627 -5.109438 31 1 0 0.625388 -0.130621 -4.498014 32 1 0 -0.495502 -1.153854 -5.407860 33 1 0 -2.427529 -0.531562 -4.358755 34 1 0 -3.350460 -0.532605 -2.853965 35 1 0 -2.916751 -2.064818 -3.622575 36 1 0 -0.563825 -2.403655 1.319679 37 1 0 -2.308048 -2.267259 1.292325 38 1 0 -1.307144 -1.639884 3.501645 39 1 0 -2.184088 -0.270631 2.819930 40 1 0 -0.416592 -0.313327 2.743429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406553 0.000000 3 C 2.462523 1.394757 0.000000 4 C 2.849082 2.409404 1.394231 0.000000 5 C 2.456374 2.762164 2.402952 1.389931 0.000000 6 C 1.416287 2.392744 2.788242 2.424825 1.399728 7 O 2.467424 3.692074 4.156857 3.625203 2.329453 8 C 1.548392 2.577281 3.878689 4.397039 3.890305 9 C 2.584538 3.691477 4.879907 5.216867 4.510249 10 C 2.558614 2.859089 4.247956 5.155909 5.008192 11 C 3.084007 3.833290 4.831583 5.190444 4.665457 12 C 3.833493 4.688632 5.396527 5.381096 4.646318 13 C 4.826728 5.363425 5.819122 5.780065 5.270347 14 C 4.385205 4.929155 5.992755 6.540100 6.149901 15 C 2.557174 3.637843 4.809896 5.146443 4.460089 16 C 3.120443 3.779544 4.786197 5.206718 4.759346 17 H 2.152601 1.083111 2.128191 3.377570 3.844923 18 H 3.434437 2.151125 1.085787 2.161036 3.393784 19 H 3.935297 3.400624 2.161831 1.086254 2.148741 20 H 3.418837 3.846890 3.399837 2.166239 1.085386 21 H 2.515808 3.892219 4.632505 4.339101 3.150754 22 H 2.964065 4.265241 5.307860 5.369026 4.411933 23 H 3.497904 4.514547 5.794708 6.239758 5.565184 24 H 2.847982 2.839614 4.139993 5.154064 5.168065 25 H 2.833297 2.777300 4.071363 5.103209 5.145214 26 H 3.499334 3.947283 5.338781 6.205854 5.950560 27 H 2.603214 3.008540 3.915152 4.405189 4.132124 28 H 4.598598 5.598371 6.388650 6.334662 5.469571 29 H 3.399156 4.364823 4.928202 4.678364 3.773867 30 H 5.519040 6.120471 6.434309 6.176516 5.560569 31 H 4.547187 4.819742 5.099209 5.107785 4.828009 32 H 5.556848 6.026835 6.577477 6.692625 6.264631 33 H 5.015092 5.365430 6.268299 6.815307 6.548415 34 H 4.427557 4.815104 5.988486 6.735734 6.478109 35 H 5.091597 5.817669 6.917315 7.368816 6.823415 36 H 2.815325 4.084249 5.078134 5.116277 4.180042 37 H 3.489514 4.530574 5.786900 6.194882 5.498516 38 H 4.085185 4.818664 5.737349 6.017755 5.459721 39 H 3.569881 3.928415 5.006599 5.679053 5.450773 40 H 2.791672 3.259961 4.025657 4.353065 4.012592 6 7 8 9 10 6 C 0.000000 7 O 1.374089 0.000000 8 C 2.602767 3.032795 0.000000 9 C 3.193394 3.168790 1.567562 0.000000 10 C 3.900996 4.545909 1.545340 2.497378 0.000000 11 C 3.625734 3.816682 2.656592 1.556124 3.197224 12 C 3.808462 3.663637 3.752980 2.550856 4.626524 13 C 4.767395 4.816209 5.002027 3.946582 5.674260 14 C 5.118862 5.314193 3.671085 2.553688 3.651065 15 C 3.170316 3.187769 1.564809 2.531338 2.516167 16 C 3.753604 4.034981 2.629434 3.952921 3.091811 17 H 3.382854 4.600250 2.764944 3.922162 2.421079 18 H 3.873869 5.242528 4.728288 5.761290 4.815218 19 H 3.406692 4.478102 5.483244 6.269654 6.207131 20 H 2.132209 2.484226 4.734304 5.180013 5.973942 21 H 1.927311 0.963884 2.546651 2.441069 4.087940 22 H 3.090297 2.599043 2.209667 1.099521 3.451793 23 H 4.219164 4.110120 2.156733 1.097606 2.594663 24 H 4.198203 4.969205 2.202609 2.752369 1.093868 25 H 4.196964 4.996255 2.207528 3.482493 1.092566 26 H 4.741727 5.162106 2.167945 2.693483 1.094894 27 H 3.289725 3.862591 2.623542 2.164916 2.995785 28 H 4.528028 4.091273 4.245469 2.809813 5.143380 29 H 3.014022 2.732402 3.613323 2.689036 4.761702 30 H 5.200685 5.068132 5.794784 4.719202 6.621493 31 H 4.536522 4.872454 4.990275 4.234650 5.562930 32 H 5.686094 5.755691 5.528891 4.366637 5.977840 33 H 5.689124 5.975696 4.546345 3.517250 4.460095 34 H 5.410093 5.750836 3.543374 2.776610 3.079672 35 H 5.705837 5.654798 4.194955 2.840942 4.294094 36 H 2.907016 2.498555 2.194095 2.756690 3.474823 37 H 4.161715 4.025278 2.166291 2.673482 2.716904 38 H 4.492881 4.525240 3.559095 4.699695 4.081543 39 H 4.484918 4.944883 2.948951 4.331333 2.826537 40 H 3.254868 3.752316 2.887952 4.319974 3.477062 11 12 13 14 15 11 C 0.000000 12 C 1.545585 0.000000 13 C 2.595599 1.532570 0.000000 14 C 1.538866 2.555646 3.134124 0.000000 15 C 3.972065 4.856639 6.255053 4.922182 0.000000 16 C 5.266940 6.208171 7.519297 6.201760 1.533531 17 H 4.032903 5.146675 5.783697 4.834531 3.874276 18 H 5.603230 6.240117 6.506558 6.611650 5.685508 19 H 6.153274 6.216605 6.444271 7.486266 6.192419 20 H 5.333414 5.031565 5.597362 6.853974 5.137144 21 H 3.342482 3.331803 4.684368 4.745414 2.610093 22 H 2.172758 2.485637 4.010315 3.284080 2.666647 23 H 2.187986 3.254271 4.608846 2.525139 2.755911 24 H 2.875420 4.370013 5.172586 3.111863 3.493319 25 H 4.198877 5.580071 6.578579 4.694497 2.796110 26 H 3.549035 5.000580 6.126989 3.671448 2.705472 27 H 1.098728 2.140809 2.769046 2.148960 4.132313 28 H 2.166459 1.100583 2.164227 2.785194 5.116551 29 H 2.159869 1.096995 2.152977 3.488012 4.561686 30 H 3.534654 2.176346 1.095081 4.137010 6.926247 31 H 2.843252 2.181669 1.096418 3.489556 6.359671 32 H 2.915862 2.194631 1.094806 2.877333 6.820964 33 H 2.195590 2.828497 2.825874 1.094395 5.900401 34 H 2.188655 3.512603 4.132069 1.095116 4.766506 35 H 2.185253 2.815107 3.506861 1.097575 5.203657 36 H 4.182062 4.728351 6.173402 5.303061 1.096953 37 H 4.193012 5.151643 6.599403 4.857987 1.098414 38 H 6.118547 6.958596 8.338704 7.042935 2.168403 39 H 5.553517 6.691679 7.940198 6.284004 2.195122 40 H 5.456932 6.289032 7.492935 6.551587 2.185005 16 17 18 19 20 16 C 0.000000 17 H 3.917708 0.000000 18 H 5.517965 2.439350 0.000000 19 H 6.164193 4.279143 2.504861 0.000000 20 H 5.467430 4.929855 4.311329 2.500789 0.000000 21 H 3.741018 4.643531 5.704669 5.274150 3.431064 22 H 4.158526 4.702432 6.287281 6.380188 4.876198 23 H 4.177044 4.546837 6.614739 7.306225 6.237637 24 H 4.118602 2.243844 4.580877 6.157947 6.167248 25 H 2.782775 2.153329 4.496377 6.101372 6.153619 26 H 3.381127 3.490845 5.903047 7.268582 6.861270 27 H 5.199933 3.190475 4.602356 5.339643 4.921723 28 H 6.577014 6.026591 7.268506 7.183541 5.757038 29 H 5.831027 5.026596 5.862832 5.483250 4.033861 30 H 8.201788 6.657759 7.152642 6.732554 5.681809 31 H 7.471238 5.237018 5.680458 5.694900 5.232562 32 H 8.124498 6.284580 7.184595 7.373716 6.655659 33 H 7.127813 5.254086 6.783036 7.672971 7.231824 34 H 5.899750 4.493953 6.512935 7.714015 7.293730 35 H 6.592471 5.771336 7.602950 8.330637 7.436375 36 H 2.140741 4.557913 6.055360 6.112861 4.652185 37 H 2.162572 4.600953 6.620976 7.254023 6.151740 38 H 1.094965 5.002192 6.479560 6.921375 6.025210 39 H 1.094485 3.763850 5.573614 6.631310 6.268289 40 H 1.094127 3.572464 4.747490 5.240868 4.721473 21 22 23 24 25 21 H 0.000000 22 H 1.735433 0.000000 23 H 3.275445 1.728066 0.000000 24 H 4.582776 3.816732 2.926177 0.000000 25 H 4.667644 4.340836 3.619443 1.765678 0.000000 26 H 4.540729 3.613171 2.321564 1.767395 1.764276 27 H 3.615488 2.882919 2.934664 2.467566 3.836799 28 H 3.590002 2.496336 3.233665 4.999250 6.158650 29 H 2.584083 2.341869 3.596587 4.665966 5.603607 30 H 5.027805 4.561704 5.406079 6.192636 7.512045 31 H 4.899222 4.449241 5.011271 4.959229 6.351039 32 H 5.511867 4.561415 4.816737 5.369056 6.931737 33 H 5.521530 4.189548 3.610663 3.728033 5.433832 34 H 5.157529 3.717639 2.521220 2.472334 4.065699 35 H 4.967866 3.329131 2.520072 3.946931 5.375336 36 H 1.899206 2.438950 3.132551 4.347729 3.820605 37 H 3.278177 2.837330 2.442429 3.711840 3.119086 38 H 4.210787 4.725653 4.820047 5.141751 3.794476 39 H 4.619410 4.763121 4.403521 3.842130 2.238147 40 H 3.727102 4.493101 4.777754 4.358377 3.055439 26 27 28 29 30 26 H 0.000000 27 H 3.634730 0.000000 28 H 5.312960 3.050205 0.000000 29 H 5.261807 2.495354 1.755752 0.000000 30 H 7.079058 3.754191 2.516760 2.460300 0.000000 31 H 6.173529 2.570207 3.083352 2.536548 1.767749 32 H 6.302197 3.190267 2.522144 3.080526 1.764230 33 H 4.584682 2.489917 3.162466 3.840710 3.842577 34 H 2.961519 2.517592 3.787148 4.325220 5.172060 35 H 4.089177 3.071160 2.595532 3.783715 4.349313 36 H 3.695842 4.443323 4.895805 4.249308 6.691592 37 H 2.444392 4.554574 5.224360 5.033602 7.300012 38 H 4.194022 6.160290 7.211377 6.530678 8.956230 39 H 3.013635 5.415311 7.095698 6.453654 8.721883 40 H 4.042570 5.212962 6.793114 5.782382 8.128087 31 32 33 34 35 31 H 0.000000 32 H 1.769525 0.000000 33 H 3.082279 2.284862 0.000000 34 H 4.321094 3.880608 1.765276 0.000000 35 H 4.129681 3.143175 1.769795 1.768204 0.000000 36 H 6.358181 6.842986 6.262806 5.355881 5.484246 37 H 6.833615 7.029756 5.912836 4.613823 4.956586 38 H 8.367024 8.959590 8.016828 6.767198 7.316141 39 H 7.839966 8.445587 7.187550 5.798459 6.727688 40 H 7.318306 8.194890 7.384614 6.323486 7.060066 36 37 38 39 40 36 H 0.000000 37 H 1.749762 0.000000 38 H 2.428342 2.505294 0.000000 39 H 3.070146 2.517035 1.763128 0.000000 40 H 2.533419 3.082395 1.768539 1.769667 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 0.940443 0.115529 0.240749 2 6 0 1.401388 0.559962 1.493107 3 6 0 1.977156 1.814929 1.690330 4 6 0 2.113908 2.685362 0.609809 5 6 0 1.665039 2.289219 -0.644581 6 6 0 1.085350 1.029007 -0.831832 7 8 0 0.687187 0.777485 -2.122693 8 6 0 0.339549 -1.299935 0.059351 9 6 0 -1.124898 -1.251547 -0.497700 10 6 0 0.279767 -2.068244 1.398829 11 6 0 -2.115452 -0.299869 0.233487 12 6 0 -2.710558 0.730178 -0.753267 13 6 0 -3.557693 1.831261 -0.106158 14 6 0 -3.212013 -1.093672 0.965292 15 6 0 1.204814 -2.137207 -0.940109 16 6 0 2.668590 -2.361988 -0.541927 17 1 0 1.310886 -0.095349 2.350723 18 1 0 2.315357 2.102905 2.681099 19 1 0 2.561525 3.666535 0.739761 20 1 0 1.746275 2.939454 -1.509831 21 1 0 0.205763 -0.056763 -2.159221 22 1 0 -1.124674 -1.001551 -1.568423 23 1 0 -1.507042 -2.280124 -0.470582 24 1 0 -0.365370 -1.570349 2.128518 25 1 0 1.265083 -2.190303 1.854848 26 1 0 -0.127884 -3.068943 1.222151 27 1 0 -1.549491 0.267822 0.984897 28 1 0 -3.314516 0.195040 -1.501694 29 1 0 -1.886339 1.197418 -1.306211 30 1 0 -3.884942 2.559614 -0.855566 31 1 0 -2.984217 2.374516 0.654192 32 1 0 -4.456309 1.432863 0.375888 33 1 0 -3.869804 -0.439815 1.546224 34 1 0 -2.779227 -1.823439 1.657689 35 1 0 -3.836672 -1.646124 0.251661 36 1 0 1.195681 -1.661042 -1.928284 37 1 0 0.709952 -3.108673 -1.073825 38 1 0 3.193549 -2.906697 -1.333545 39 1 0 2.761957 -2.951720 0.375350 40 1 0 3.190625 -1.413065 -0.386558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5918446 0.4427405 0.3434923 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 1182.3028886102 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) = -661.312118996 A.U. after 15 cycles Convg = 0.2961D-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 0.000144332 -0.000136597 0.000305260 2 6 0.000544123 -0.000065002 0.000012782 3 6 0.000203407 -0.000503169 0.000002918 4 6 -0.000534572 -0.000167976 -0.000028933 5 6 -0.000409841 0.000018435 -0.000008652 6 6 0.000234444 0.000307421 0.000376532 7 8 -0.000240122 0.000335719 -0.000260675 8 6 0.000025846 -0.000088229 0.000230714 9 6 0.000334382 0.000643046 -0.000467938 10 6 0.000350319 -0.000415152 0.000099597 11 6 -0.000767272 -0.000470187 -0.000324145 12 6 -0.000147642 0.000307437 -0.000299445 13 6 0.000022919 -0.000141506 0.000201589 14 6 0.000231057 0.000042367 0.000062647 15 6 -0.000362391 0.000682258 0.000149453 16 6 -0.000026898 -0.000308011 -0.000076361 17 1 0.000242363 -0.000085557 0.000033238 18 1 0.000078322 -0.000159603 0.000015883 19 1 -0.000159459 -0.000062770 -0.000005299 20 1 -0.000102863 0.000133480 0.000024332 21 1 0.000654902 0.000330402 -0.000115986 22 1 -0.000236326 0.000025912 0.000150096 23 1 0.000377193 -0.000062416 -0.000080006 24 1 0.000076080 -0.000263119 0.000050744 25 1 0.000090117 -0.000065226 -0.000157487 26 1 0.000067952 0.000122106 0.000019516 27 1 -0.000270980 -0.000347385 -0.000202428 28 1 0.000008245 0.000259796 0.000079326 29 1 -0.000184269 0.000094139 -0.000284742 30 1 -0.000150033 0.000116876 0.000021248 31 1 -0.000048314 -0.000247021 0.000019713 32 1 0.000188074 -0.000065914 0.000195042 33 1 -0.000095684 -0.000037003 0.000215755 34 1 0.000136604 -0.000130558 -0.000127757 35 1 0.000192878 0.000181738 0.000041826 36 1 -0.000596231 0.000332804 0.000416043 37 1 0.000137882 0.000079800 0.000034143 38 1 -0.000030222 0.000208237 -0.000061033 39 1 0.000190533 -0.000245457 -0.000083015 40 1 -0.000168856 -0.000154117 -0.000174496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767272 RMS 0.000251337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001234340 RMS 0.000289638 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 3 2 5 4 Trust test=-2.94D-01 RLast= 1.52D-01 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.55554. Iteration 1 RMS(Cart)= 0.02376014 RMS(Int)= 0.00012536 Iteration 2 RMS(Cart)= 0.00022355 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65800 -0.00031 0.00065 0.00000 0.00065 2.65865 R2 2.67639 0.00009 0.00206 0.00000 0.00206 2.67845 R3 2.92604 0.00052 0.00279 0.00000 0.00279 2.92882 R4 2.63571 -0.00057 -0.00025 0.00000 -0.00025 2.63546 R5 2.04678 -0.00025 -0.00041 0.00000 -0.00041 2.04637 R6 2.63472 -0.00099 -0.00082 0.00000 -0.00082 2.63390 R7 2.05184 -0.00016 -0.00010 0.00000 -0.00010 2.05174 R8 2.62659 -0.00074 -0.00049 0.00000 -0.00049 2.62610 R9 2.05272 -0.00017 -0.00006 0.00000 -0.00006 2.05267 R10 2.64510 -0.00061 0.00050 0.00000 0.00050 2.64560 R11 2.05108 -0.00016 -0.00006 0.00000 -0.00006 2.05103 R12 2.59665 -0.00059 -0.00213 0.00000 -0.00213 2.59453 R13 1.82148 -0.00072 -0.00078 0.00000 -0.00078 1.82069 R14 2.96226 0.00056 0.00158 0.00000 0.00158 2.96384 R15 2.92027 -0.00085 0.00007 0.00000 0.00007 2.92034 R16 2.95706 -0.00013 0.00106 0.00000 0.00106 2.95812 R17 2.94065 0.00007 0.00088 0.00000 0.00088 2.94153 R18 2.07779 -0.00015 -0.00009 0.00000 -0.00009 2.07770 R19 2.07418 -0.00033 0.00000 0.00000 0.00000 2.07418 R20 2.06711 -0.00020 -0.00041 0.00000 -0.00041 2.06670 R21 2.06465 -0.00017 -0.00043 0.00000 -0.00043 2.06422 R22 2.06905 -0.00012 -0.00004 0.00000 -0.00004 2.06901 R23 2.92073 -0.00036 -0.00006 0.00000 -0.00006 2.92067 R24 2.90803 -0.00049 -0.00059 0.00000 -0.00059 2.90744 R25 2.07629 -0.00044 -0.00021 0.00000 -0.00021 2.07608 R26 2.89614 -0.00051 -0.00070 0.00000 -0.00070 2.89544 R27 2.07980 -0.00026 -0.00011 0.00000 -0.00011 2.07969 R28 2.07302 -0.00033 -0.00026 0.00000 -0.00026 2.07276 R29 2.06940 -0.00018 -0.00017 0.00000 -0.00017 2.06923 R30 2.07193 -0.00024 -0.00022 0.00000 -0.00022 2.07171 R31 2.06888 -0.00027 -0.00031 0.00000 -0.00031 2.06858 R32 2.06811 -0.00022 -0.00027 0.00000 -0.00027 2.06784 R33 2.06947 -0.00022 -0.00023 0.00000 -0.00023 2.06924 R34 2.07412 -0.00024 -0.00021 0.00000 -0.00021 2.07390 R35 2.89795 -0.00060 -0.00048 0.00000 -0.00048 2.89747 R36 2.07294 -0.00067 -0.00047 0.00000 -0.00047 2.07247 R37 2.07570 -0.00016 -0.00007 0.00000 -0.00007 2.07563 R38 2.06918 -0.00018 -0.00021 0.00000 -0.00021 2.06897 R39 2.06828 -0.00031 -0.00039 0.00000 -0.00039 2.06789 R40 2.06760 -0.00024 -0.00028 0.00000 -0.00028 2.06732 A1 2.02302 -0.00063 -0.00140 0.00000 -0.00140 2.02162 A2 2.11804 -0.00058 -0.00032 0.00000 -0.00032 2.11772 A3 2.14194 0.00121 0.00170 0.00000 0.00170 2.14364 A4 2.14777 0.00033 0.00143 0.00000 0.00143 2.14920 A5 2.07882 -0.00012 -0.00013 0.00000 -0.00013 2.07869 A6 2.05660 -0.00021 -0.00130 0.00000 -0.00130 2.05529 A7 2.08592 0.00006 -0.00025 0.00000 -0.00025 2.08567 A8 2.09007 0.00003 0.00042 0.00000 0.00042 2.09049 A9 2.10719 -0.00010 -0.00017 0.00000 -0.00017 2.10702 A10 2.08267 -0.00002 -0.00024 0.00000 -0.00024 2.08243 A11 2.10787 -0.00003 -0.00004 0.00000 -0.00004 2.10783 A12 2.09264 0.00005 0.00027 0.00000 0.00027 2.09291 A13 2.10724 0.00013 0.00114 0.00000 0.00114 2.10837 A14 2.12296 -0.00014 -0.00076 0.00000 -0.00076 2.12220 A15 2.05299 0.00001 -0.00038 0.00000 -0.00038 2.05261 A16 2.11970 0.00013 -0.00069 0.00000 -0.00069 2.11901 A17 2.16970 0.00064 0.00143 0.00000 0.00143 2.17114 A18 1.99378 -0.00076 -0.00074 0.00000 -0.00074 1.99304 A19 1.91639 0.00003 0.00429 0.00000 0.00429 1.92067 A20 1.95623 0.00037 0.00184 0.00000 0.00184 1.95807 A21 1.94761 0.00003 0.00140 0.00000 0.00140 1.94901 A22 1.92769 -0.00003 0.00128 0.00000 0.00128 1.92897 A23 1.86213 -0.00031 -0.00262 0.00000 -0.00262 1.85951 A24 1.88191 0.00027 0.00144 0.00000 0.00144 1.88336 A25 1.88493 -0.00035 -0.00366 0.00000 -0.00367 1.88127 A26 2.03374 0.00123 0.00382 0.00000 0.00383 2.03756 A27 1.93145 -0.00057 0.00199 0.00000 0.00200 1.93345 A28 1.86247 -0.00021 -0.00154 0.00000 -0.00155 1.86092 A29 1.89510 0.00011 0.00014 0.00000 0.00015 1.89525 A30 1.91758 -0.00079 -0.00180 0.00000 -0.00180 1.91578 A31 1.81028 0.00007 -0.00360 0.00000 -0.00360 1.80668 A32 1.95490 -0.00024 0.00086 0.00000 0.00086 1.95576 A33 1.96323 -0.00004 0.00104 0.00000 0.00104 1.96427 A34 1.90598 0.00013 0.00087 0.00000 0.00087 1.90685 A35 1.88001 0.00013 -0.00087 0.00000 -0.00087 1.87914 A36 1.87976 0.00002 -0.00116 0.00000 -0.00116 1.87860 A37 1.87655 0.00000 -0.00093 0.00000 -0.00093 1.87562 A38 1.93124 0.00032 0.00198 0.00000 0.00198 1.93322 A39 1.94075 -0.00011 0.00063 0.00000 0.00063 1.94138 A40 1.88540 -0.00002 -0.00049 0.00000 -0.00049 1.88491 A41 1.95305 -0.00019 0.00047 0.00000 0.00047 1.95353 A42 1.86566 -0.00002 -0.00177 0.00000 -0.00177 1.86390 A43 1.88426 0.00002 -0.00106 0.00000 -0.00106 1.88320 A44 2.00652 0.00022 0.00192 0.00000 0.00192 2.00844 A45 1.89800 -0.00013 -0.00052 0.00000 -0.00052 1.89748 A46 1.89269 0.00002 0.00005 0.00000 0.00005 1.89275 A47 1.91043 -0.00001 0.00024 0.00000 0.00024 1.91067 A48 1.89877 -0.00016 -0.00066 0.00000 -0.00066 1.89812 A49 1.85109 0.00006 -0.00130 0.00000 -0.00130 1.84979 A50 1.93273 0.00011 0.00141 0.00000 0.00141 1.93414 A51 1.93872 -0.00008 -0.00001 0.00000 -0.00001 1.93871 A52 1.95861 -0.00006 0.00044 0.00000 0.00044 1.95905 A53 1.87689 -0.00001 -0.00066 0.00000 -0.00066 1.87622 A54 1.87346 -0.00003 -0.00095 0.00000 -0.00095 1.87251 A55 1.87998 0.00007 -0.00034 0.00000 -0.00034 1.87964 A56 1.95254 0.00009 0.00153 0.00000 0.00153 1.95407 A57 1.94207 0.00006 0.00069 0.00000 0.00069 1.94276 A58 1.93477 -0.00017 -0.00011 0.00000 -0.00011 1.93466 A59 1.87554 -0.00007 -0.00103 0.00000 -0.00103 1.87452 A60 1.87946 0.00003 -0.00046 0.00000 -0.00046 1.87900 A61 1.87610 0.00005 -0.00076 0.00000 -0.00076 1.87534 A62 2.02683 0.00000 0.00233 0.00000 0.00233 2.02916 A63 1.91613 0.00033 0.00240 0.00000 0.00241 1.91853 A64 1.87744 -0.00004 -0.00061 0.00000 -0.00062 1.87682 A65 1.88123 -0.00027 -0.00133 0.00000 -0.00133 1.87990 A66 1.90922 0.00001 -0.00056 0.00000 -0.00056 1.90866 A67 1.84470 -0.00004 -0.00272 0.00000 -0.00272 1.84198 A68 1.92072 0.00022 0.00182 0.00000 0.00182 1.92253 A69 1.95845 -0.00010 0.00039 0.00000 0.00039 1.95883 A70 1.94461 -0.00023 -0.00005 0.00000 -0.00005 1.94456 A71 1.87231 -0.00005 -0.00113 0.00000 -0.00113 1.87118 A72 1.88111 0.00004 -0.00075 0.00000 -0.00075 1.88036 A73 1.88347 0.00014 -0.00041 0.00000 -0.00041 1.88306 D1 -0.00697 -0.00005 -0.00019 0.00000 -0.00019 -0.00716 D2 3.13590 0.00002 0.00073 0.00000 0.00073 3.13663 D3 3.11457 -0.00010 -0.00117 0.00000 -0.00117 3.11340 D4 -0.02574 -0.00003 -0.00025 0.00000 -0.00025 -0.02599 D5 0.00980 0.00004 0.00035 0.00000 0.00035 0.01015 D6 -3.13427 0.00024 0.00232 0.00000 0.00232 -3.13194 D7 -3.11144 0.00012 0.00137 0.00000 0.00137 -3.11007 D8 0.02768 0.00031 0.00334 0.00000 0.00334 0.03102 D9 2.12610 0.00000 0.00535 0.00000 0.00535 2.13145 D10 0.03872 0.00013 0.00647 0.00000 0.00647 0.04518 D11 -2.05823 0.00057 0.00930 0.00000 0.00930 -2.04893 D12 -1.03694 -0.00008 0.00426 0.00000 0.00426 -1.03267 D13 -3.12432 0.00005 0.00538 0.00000 0.00538 -3.11894 D14 1.06192 0.00049 0.00822 0.00000 0.00822 1.07014 D15 -0.00150 0.00003 -0.00009 0.00000 -0.00009 -0.00159 D16 -3.14106 0.00004 0.00029 0.00000 0.00029 -3.14077 D17 3.13883 -0.00005 -0.00099 0.00000 -0.00099 3.13784 D18 -0.00074 -0.00003 -0.00061 0.00000 -0.00062 -0.00135 D19 0.00742 0.00001 0.00021 0.00000 0.00021 0.00763 D20 -3.13899 -0.00001 0.00007 0.00000 0.00007 -3.13892 D21 -3.13622 0.00000 -0.00017 0.00000 -0.00017 -3.13639 D22 0.00056 -0.00003 -0.00031 0.00000 -0.00031 0.00025 D23 -0.00460 -0.00002 -0.00005 0.00000 -0.00005 -0.00465 D24 3.13374 -0.00006 -0.00050 0.00000 -0.00050 3.13325 D25 -3.14142 0.00000 0.00009 0.00000 0.00009 -3.14132 D26 -0.00308 -0.00003 -0.00036 0.00000 -0.00036 -0.00343 D27 -0.00432 -0.00001 -0.00025 0.00000 -0.00025 -0.00457 D28 3.13951 -0.00019 -0.00204 0.00000 -0.00204 3.13748 D29 3.14040 0.00003 0.00018 0.00000 0.00018 3.14059 D30 0.00105 -0.00016 -0.00160 0.00000 -0.00161 -0.00056 D31 0.11915 0.00007 0.00093 0.00000 0.00093 0.12008 D32 -3.02475 0.00026 0.00278 0.00000 0.00278 -3.02197 D33 -0.86944 -0.00053 -0.02531 0.00000 -0.02531 -0.89475 D34 1.30647 0.00011 -0.02025 0.00000 -0.02025 1.28622 D35 -3.01837 -0.00018 -0.02433 0.00000 -0.02434 -3.04270 D36 1.26732 -0.00048 -0.02421 0.00000 -0.02420 1.24311 D37 -2.83995 0.00017 -0.01914 0.00000 -0.01915 -2.85910 D38 -0.88161 -0.00013 -0.02323 0.00000 -0.02323 -0.90484 D39 -2.99472 -0.00091 -0.02906 0.00000 -0.02906 -3.02378 D40 -0.81881 -0.00026 -0.02400 0.00000 -0.02400 -0.84281 D41 1.13953 -0.00056 -0.02809 0.00000 -0.02808 1.11145 D42 1.08404 0.00022 0.00501 0.00000 0.00501 1.08905 D43 -1.03655 0.00026 0.00475 0.00000 0.00475 -1.03180 D44 -3.11846 0.00018 0.00467 0.00000 0.00467 -3.11379 D45 -1.05812 -0.00004 0.00362 0.00000 0.00361 -1.05450 D46 3.10447 -0.00001 0.00336 0.00000 0.00336 3.10783 D47 1.02256 -0.00008 0.00328 0.00000 0.00328 1.02584 D48 -3.07724 -0.00002 0.00504 0.00000 0.00504 -3.07220 D49 1.08535 0.00001 0.00478 0.00000 0.00478 1.09013 D50 -0.99656 -0.00006 0.00470 0.00000 0.00470 -0.99186 D51 1.04707 -0.00029 -0.00391 0.00000 -0.00391 1.04316 D52 -1.09185 -0.00020 -0.00583 0.00000 -0.00583 -1.09768 D53 -3.09107 -0.00031 -0.00351 0.00000 -0.00351 -3.09458 D54 -3.09324 0.00032 0.00011 0.00000 0.00011 -3.09313 D55 1.05102 0.00041 -0.00180 0.00000 -0.00180 1.04922 D56 -0.94820 0.00031 0.00051 0.00000 0.00051 -0.94769 D57 -1.08711 -0.00008 -0.00406 0.00000 -0.00407 -1.09118 D58 3.05715 0.00001 -0.00598 0.00000 -0.00598 3.05117 D59 1.05793 -0.00010 -0.00366 0.00000 -0.00366 1.05426 D60 2.13774 0.00013 -0.00673 0.00000 -0.00673 2.13101 D61 -1.96360 0.00004 -0.00418 0.00000 -0.00418 -1.96778 D62 0.10102 -0.00001 -0.00541 0.00000 -0.00541 0.09561 D63 -0.05654 -0.00014 -0.01256 0.00000 -0.01256 -0.06911 D64 2.12530 -0.00023 -0.01002 0.00000 -0.01002 2.11528 D65 -2.09327 -0.00028 -0.01124 0.00000 -0.01124 -2.10451 D66 -2.02534 0.00012 -0.00746 0.00000 -0.00746 -2.03280 D67 0.15650 0.00003 -0.00491 0.00000 -0.00491 0.15159 D68 2.22112 -0.00002 -0.00614 0.00000 -0.00614 2.21498 D69 -3.00829 -0.00004 0.00191 0.00000 0.00191 -3.00639 D70 1.12641 -0.00008 0.00063 0.00000 0.00063 1.12705 D71 -0.87909 -0.00009 0.00241 0.00000 0.00241 -0.87668 D72 1.10004 0.00000 -0.00076 0.00000 -0.00076 1.09928 D73 -1.04844 -0.00003 -0.00203 0.00000 -0.00203 -1.05047 D74 -3.05395 -0.00005 -0.00026 0.00000 -0.00026 -3.05420 D75 -0.95941 0.00009 0.00135 0.00000 0.00135 -0.95806 D76 -3.10789 0.00006 0.00008 0.00000 0.00008 -3.10781 D77 1.16979 0.00004 0.00185 0.00000 0.00186 1.17165 D78 3.06529 -0.00012 -0.00557 0.00000 -0.00557 3.05973 D79 0.96713 -0.00014 -0.00578 0.00000 -0.00578 0.96135 D80 -1.11977 -0.00013 -0.00520 0.00000 -0.00520 -1.12497 D81 -1.04834 0.00007 -0.00214 0.00000 -0.00214 -1.05048 D82 3.13668 0.00006 -0.00235 0.00000 -0.00235 3.13433 D83 1.04978 0.00006 -0.00177 0.00000 -0.00177 1.04801 D84 0.99998 -0.00004 -0.00468 0.00000 -0.00468 0.99530 D85 -1.09818 -0.00006 -0.00490 0.00000 -0.00490 -1.10308 D86 3.09810 -0.00005 -0.00432 0.00000 -0.00432 3.09379 D87 3.07207 0.00003 -0.00197 0.00000 -0.00197 3.07010 D88 0.98773 0.00002 -0.00206 0.00000 -0.00206 0.98567 D89 -1.11794 0.00002 -0.00192 0.00000 -0.00192 -1.11985 D90 -1.06929 0.00000 -0.00109 0.00000 -0.00109 -1.07038 D91 3.12956 0.00000 -0.00117 0.00000 -0.00118 3.12838 D92 1.02389 0.00000 -0.00103 0.00000 -0.00103 1.02286 D93 0.94615 -0.00002 -0.00287 0.00000 -0.00287 0.94329 D94 -1.13818 -0.00002 -0.00295 0.00000 -0.00295 -1.14113 D95 3.03933 -0.00002 -0.00281 0.00000 -0.00281 3.03652 D96 -3.08534 -0.00008 0.00289 0.00000 0.00289 -3.08244 D97 1.11443 -0.00010 0.00283 0.00000 0.00283 1.11726 D98 -0.99978 -0.00004 0.00312 0.00000 0.00312 -0.99667 D99 -0.92818 0.00014 0.00667 0.00000 0.00667 -0.92151 D100 -3.01160 0.00012 0.00661 0.00000 0.00661 -3.00499 D101 1.15737 0.00018 0.00689 0.00000 0.00689 1.16426 D102 1.06954 -0.00004 0.00247 0.00000 0.00247 1.07201 D103 -1.01388 -0.00006 0.00241 0.00000 0.00241 -1.01147 D104 -3.12810 0.00000 0.00270 0.00000 0.00270 -3.12540 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.098375 0.001800 NO RMS Displacement 0.023785 0.001200 NO Predicted change in Energy=-4.162059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000649 0.019970 0.007210 2 6 0 -0.001129 1.426756 0.024919 3 6 0 1.165651 2.190692 0.026925 4 6 0 2.404333 1.551834 0.012740 5 6 0 2.453471 0.163261 -0.012412 6 6 0 1.277072 -0.595710 -0.017988 7 8 0 1.483158 -1.952769 -0.048798 8 6 0 -1.321319 -0.788245 0.042975 9 6 0 -1.467039 -1.740545 -1.194670 10 6 0 -2.557540 0.139030 0.032621 11 6 0 -1.262152 -1.100685 -2.598796 12 6 0 -0.125314 -1.813902 -3.365383 13 6 0 0.286444 -1.148726 -4.682818 14 6 0 -2.574837 -1.085541 -3.401148 15 6 0 -1.392902 -1.666237 1.336953 16 6 0 -1.335652 -0.913578 2.671554 17 1 0 -0.947961 1.952066 0.039777 18 1 0 1.100579 3.274371 0.041753 19 1 0 3.326068 2.126528 0.016499 20 1 0 3.397443 -0.372033 -0.031814 21 1 0 0.643345 -2.411934 -0.159053 22 1 0 -0.794966 -2.605778 -1.102328 23 1 0 -2.468372 -2.185708 -1.132154 24 1 0 -2.614315 0.737586 -0.880930 25 1 0 -2.572237 0.826872 0.881064 26 1 0 -3.465940 -0.469706 0.087331 27 1 0 -0.942866 -0.059503 -2.454042 28 1 0 -0.428078 -2.854175 -3.558559 29 1 0 0.752335 -1.871478 -2.710012 30 1 0 1.141121 -1.666982 -5.129966 31 1 0 0.580941 -0.104982 -4.522370 32 1 0 -0.521509 -1.156709 -5.421326 33 1 0 -2.464140 -0.564690 -4.357101 34 1 0 -3.374819 -0.584663 -2.846019 35 1 0 -2.913122 -2.107234 -3.615918 36 1 0 -0.580387 -2.402832 1.334215 37 1 0 -2.320972 -2.251716 1.288665 38 1 0 -1.332220 -1.623432 3.505097 39 1 0 -2.197073 -0.253508 2.811937 40 1 0 -0.429846 -0.304968 2.748370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406899 0.000000 3 C 2.463667 1.394624 0.000000 4 C 2.850322 2.408742 1.393799 0.000000 5 C 2.457083 2.760956 2.402188 1.389670 0.000000 6 C 1.417376 2.392908 2.788991 2.425614 1.399994 7 O 2.468334 3.691847 4.156299 3.624168 2.328178 8 C 1.549867 2.578654 3.880637 4.399701 3.893260 9 C 2.588056 3.697038 4.886510 5.223516 4.515818 10 C 2.561083 2.862435 4.251059 5.159127 5.011272 11 C 3.105125 3.855129 4.860227 5.224853 4.700298 12 C 3.841007 4.691635 5.404732 5.398056 4.669231 13 C 4.841889 5.373881 5.840069 5.816077 5.313192 14 C 4.412729 4.967247 6.039589 6.588058 6.190874 15 C 2.559980 3.636630 4.810226 5.150584 4.467935 16 C 3.123450 3.776611 4.784043 5.209130 4.766625 17 H 2.152653 1.082895 2.127078 3.376210 3.843473 18 H 3.435428 2.151214 1.085732 2.160498 3.392972 19 H 3.936507 3.399998 2.161395 1.086224 2.148646 20 H 3.419561 3.845667 3.398810 2.165529 1.085356 21 H 2.520884 3.896760 4.635899 4.340742 3.151141 22 H 2.959498 4.261713 5.303334 5.363266 4.405432 23 H 3.501318 4.525042 5.805382 6.246860 5.567406 24 H 2.853384 2.850308 4.150163 5.162216 5.173647 25 H 2.834511 2.775508 4.069566 5.103510 5.147468 26 H 3.501920 3.950365 5.341629 6.209050 5.953993 27 H 2.637100 3.039916 3.957831 4.459279 4.188829 28 H 4.599915 5.599104 6.391115 6.339530 5.475710 29 H 3.394981 4.350391 4.915575 4.675632 3.782997 30 H 5.526034 6.119542 6.440169 6.197088 5.591190 31 H 4.568309 4.833515 5.129141 5.161107 4.890608 32 H 5.579087 6.050345 6.613247 6.739869 6.312620 33 H 5.046208 5.406883 6.323543 6.875843 6.602207 34 H 4.460973 4.865170 6.047501 6.792328 6.523625 35 H 5.112936 5.850170 6.955492 7.404814 6.851331 36 H 2.822855 4.088464 5.085088 5.127790 4.195537 37 H 3.491792 4.528784 5.786495 6.198668 5.506381 38 H 4.088096 4.815298 5.734508 6.020025 5.467778 39 H 3.573691 3.925930 5.003830 5.680467 5.456941 40 H 2.793720 3.255741 4.022461 4.354762 4.019288 6 7 8 9 10 6 C 0.000000 7 O 1.372964 0.000000 8 C 2.606228 3.038031 0.000000 9 C 3.197715 3.172023 1.568399 0.000000 10 C 3.904696 4.550768 1.545376 2.495643 0.000000 11 C 3.655576 3.842560 2.660841 1.556589 3.184223 12 C 3.828281 3.688659 3.754904 2.552960 4.612602 13 C 4.800814 4.853118 5.004794 3.948687 5.655256 14 C 5.150040 5.334572 3.677183 2.554367 3.645633 15 C 3.179726 3.205329 1.565368 2.533799 2.513295 16 C 3.763111 4.052891 2.631605 3.955860 3.092727 17 H 3.383086 4.600643 2.765629 3.927935 2.424437 18 H 3.874564 5.241904 4.729739 5.768083 4.817912 19 H 3.407367 4.476745 5.485873 6.276549 6.210253 20 H 2.132180 2.482640 4.737672 5.185388 5.977220 21 H 1.928776 0.963470 2.556773 2.444788 4.097538 22 H 3.083749 2.593491 2.211830 1.099471 3.453801 23 H 4.218745 4.103962 2.156284 1.097609 2.601741 24 H 4.203004 4.971895 2.203088 2.748783 1.093649 25 H 4.201097 5.003726 2.208119 3.481632 1.092336 26 H 4.745855 5.168325 2.168602 2.693355 1.094872 27 H 3.339163 3.905797 2.628571 2.164873 2.971545 28 H 4.532532 4.096801 4.246998 2.812042 5.137163 29 H 3.024885 2.760936 3.612806 2.690544 4.745466 30 H 5.224790 5.100679 5.796128 4.721701 6.602580 31 H 4.584198 4.923531 4.992776 4.235903 5.536926 32 H 5.722384 5.789340 5.534803 4.370298 5.964050 33 H 5.729357 6.005780 4.551558 3.518211 4.446752 34 H 5.444078 5.770278 3.550295 2.775363 3.078676 35 H 5.726041 5.663522 4.202507 2.843951 4.299299 36 H 2.923063 2.524579 2.196172 2.760441 3.473376 37 H 4.170806 4.043462 2.166287 2.675342 2.710955 38 H 4.502971 4.545876 3.561453 4.703159 4.082374 39 H 4.493914 4.961391 2.952972 4.335566 2.829950 40 H 3.263562 3.768154 2.889194 4.322525 3.478435 11 12 13 14 15 11 C 0.000000 12 C 1.545553 0.000000 13 C 2.596845 1.532201 0.000000 14 C 1.538551 2.555769 3.135858 0.000000 15 C 3.978325 4.872428 6.271018 4.917701 0.000000 16 C 5.274183 6.222549 7.534805 6.200230 1.533275 17 H 4.047230 5.143382 5.782869 4.869676 3.869464 18 H 5.629930 6.245151 6.522897 6.661162 5.683713 19 H 6.189219 6.235075 6.484612 7.537796 6.196559 20 H 5.369558 5.059791 5.649195 6.894174 5.147416 21 H 3.361940 3.350975 4.710363 4.756805 2.634464 22 H 2.173243 2.489362 4.014020 3.280798 2.681484 23 H 2.187072 3.258140 4.612110 2.523893 2.742804 24 H 2.856335 4.344850 5.140713 3.110763 3.491307 25 H 4.188224 5.567174 6.559865 4.689847 2.795399 26 H 3.531302 4.988776 6.107027 3.652780 2.700135 27 H 1.098615 2.139357 2.768583 2.147811 4.141953 28 H 2.165999 1.100522 2.164037 2.785932 5.129144 29 H 2.159780 1.096857 2.152066 3.487899 4.584986 30 H 3.535991 2.176969 1.094990 4.139472 6.945669 31 H 2.844038 2.181244 1.096301 3.489638 6.376931 32 H 2.918623 2.194487 1.094644 2.881378 6.833248 33 H 2.196292 2.830926 2.830707 1.094251 5.897729 34 H 2.188780 3.512841 4.134833 1.094996 4.753426 35 H 2.184807 2.814371 3.506314 1.097461 5.199662 36 H 4.198687 4.758167 6.207162 5.304408 1.096704 37 H 4.190266 5.164568 6.608617 4.839293 1.098377 38 H 6.126638 6.978281 8.359867 7.037730 2.169415 39 H 5.555882 6.699724 7.946108 6.279921 2.195011 40 H 5.469743 6.304570 7.513159 6.559485 2.184635 16 17 18 19 20 16 C 0.000000 17 H 3.910047 0.000000 18 H 5.512711 2.438239 0.000000 19 H 6.166295 4.277651 2.504193 0.000000 20 H 5.477559 4.928396 4.310135 2.500048 0.000000 21 H 3.764816 4.649331 5.708191 5.274984 3.429641 22 H 4.171099 4.701249 6.283165 6.374121 4.869487 23 H 4.167680 4.561386 6.627815 7.313707 6.237623 24 H 4.120857 2.258184 4.592064 6.166253 6.171992 25 H 2.786424 2.147580 4.492691 6.101359 6.156931 26 H 3.378366 3.493918 5.905361 7.271645 6.865112 27 H 5.211090 3.203993 4.638899 5.395008 4.980276 28 H 6.588164 6.026462 7.270358 7.189023 5.764856 29 H 5.851368 5.007177 5.845788 5.481059 4.051873 30 H 8.219838 6.647406 7.152992 6.756539 5.723551 31 H 7.488638 5.232797 5.702742 5.754710 5.307456 32 H 8.137361 6.298411 7.218786 7.426536 6.709749 33 H 7.127215 5.288232 6.840725 7.739350 7.287206 34 H 5.891520 4.544497 6.577276 7.774732 7.336791 35 H 6.591322 5.805505 7.645262 8.369390 7.461900 36 H 2.139340 4.558049 6.060258 6.124693 4.670472 37 H 2.161909 4.595287 6.618115 7.257857 6.162560 38 H 1.094851 4.994025 6.473155 6.923306 6.037007 39 H 1.094279 3.756289 5.567258 6.632053 6.276908 40 H 1.093980 3.563582 4.741270 5.242345 4.730968 21 22 23 24 25 21 H 0.000000 22 H 1.730919 0.000000 23 H 3.268162 1.725582 0.000000 24 H 4.588347 3.812759 2.937697 0.000000 25 H 4.680991 4.344607 3.624841 1.764756 0.000000 26 H 4.551833 3.621076 2.329581 1.766451 1.763471 27 H 3.649243 2.886610 2.931775 2.429768 3.816208 28 H 3.591680 2.495872 3.239921 4.984985 6.152866 29 H 2.609859 2.349039 3.600185 4.635416 5.588353 30 H 5.051010 4.566360 5.411101 6.159509 7.492717 31 H 4.936037 4.454637 5.012115 4.917282 6.325186 32 H 5.533894 4.563806 4.821422 5.346343 6.918106 33 H 5.540070 4.188762 3.609433 3.715137 5.420931 34 H 5.167626 3.712278 2.514424 2.487627 4.065429 35 H 4.969026 3.324645 2.524489 3.957582 5.380337 36 H 1.930662 2.454378 3.113616 4.348098 3.821491 37 H 3.302838 2.858479 2.426200 3.705283 3.115602 38 H 4.236814 4.741520 4.807400 5.143482 3.798313 39 H 4.642581 4.777085 4.400324 3.846248 2.244157 40 H 3.747553 4.500546 4.769825 4.362412 3.059041 26 27 28 29 30 26 H 0.000000 27 H 3.604545 0.000000 28 H 5.311008 3.048795 0.000000 29 H 5.252041 2.494490 1.754737 0.000000 30 H 7.062483 3.753339 2.518161 2.459502 0.000000 31 H 6.144885 2.569443 3.083037 2.536637 1.767150 32 H 6.283864 3.191578 2.521908 3.079739 1.763408 33 H 4.556929 2.488196 3.166221 3.842695 3.848412 34 H 2.937016 2.518697 3.787041 4.325251 5.175089 35 H 4.086705 3.070027 2.595507 3.783097 4.350064 36 H 3.690273 4.469169 4.915907 4.291184 6.729836 37 H 2.435101 4.551135 5.238472 5.057590 7.316203 38 H 4.191059 6.173234 7.226855 6.560067 8.982407 39 H 3.013344 5.416753 7.104648 6.465969 8.730136 40 H 4.040561 5.233406 6.802632 5.800469 8.148079 31 32 33 34 35 31 H 0.000000 32 H 1.769081 0.000000 33 H 3.084017 2.292788 0.000000 34 H 4.322995 3.885977 1.764399 0.000000 35 H 4.127851 3.143694 1.769289 1.767522 0.000000 36 H 6.397530 6.869761 6.270436 5.346863 5.480223 37 H 6.840885 7.032858 5.894169 4.580969 4.942313 38 H 8.390835 8.975306 8.013510 6.751884 7.310416 39 H 7.844201 8.450438 7.180756 5.788715 6.728027 40 H 7.343388 8.214487 7.395507 6.328372 7.065337 36 37 38 39 40 36 H 0.000000 37 H 1.747726 0.000000 38 H 2.425994 2.506979 0.000000 39 H 3.068701 2.515660 1.762139 0.000000 40 H 2.534468 3.081708 1.767841 1.769119 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 0.947080 0.108815 0.237400 2 6 0 1.414245 0.546068 1.490369 3 6 0 2.014093 1.789341 1.688941 4 6 0 2.170620 2.656234 0.608815 5 6 0 1.716941 2.268421 -0.646159 6 6 0 1.112576 1.019898 -0.835677 7 8 0 0.711384 0.779127 -2.126453 8 6 0 0.319999 -1.296964 0.056732 9 6 0 -1.140661 -1.225603 -0.510063 10 6 0 0.234822 -2.060443 1.397639 11 6 0 -2.133408 -0.281467 0.228875 12 6 0 -2.706817 0.777359 -0.740054 13 6 0 -3.551096 1.872258 -0.079728 14 6 0 -3.245447 -1.080823 0.929973 15 6 0 1.177707 -2.157759 -0.930053 16 6 0 2.634522 -2.407411 -0.522260 17 1 0 1.310077 -0.106470 2.348276 18 1 0 2.355769 2.070985 2.680278 19 1 0 2.637191 3.628392 0.739590 20 1 0 1.812960 2.917167 -1.510975 21 1 0 0.211102 -0.043183 -2.168861 22 1 0 -1.132508 -0.959917 -1.576919 23 1 0 -1.530211 -2.251743 -0.504234 24 1 0 -0.410003 -1.551626 2.119701 25 1 0 1.212753 -2.196669 1.864856 26 1 0 -0.186176 -3.055484 1.220445 27 1 0 -1.572589 0.264447 0.999859 28 1 0 -3.305808 0.265418 -1.508348 29 1 0 -1.871823 1.248875 -1.272550 30 1 0 -3.860493 2.621960 -0.815407 31 1 0 -2.982862 2.391378 0.700976 32 1 0 -4.460691 1.473287 0.380386 33 1 0 -3.902660 -0.435751 1.521022 34 1 0 -2.828187 -1.832545 1.608078 35 1 0 -3.868589 -1.608683 0.196843 36 1 0 1.184294 -1.692413 -1.923113 37 1 0 0.665793 -3.120847 -1.059816 38 1 0 3.155673 -2.965098 -1.307172 39 1 0 2.712109 -2.994434 0.397975 40 1 0 3.172738 -1.467598 -0.367776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5924398 0.4398945 0.3412073 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 1180.9062801631 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) = -661.312180572 A.U. after 10 cycles Convg = 0.6446D-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 0.000286090 -0.000304221 0.000063628 2 6 0.000211255 -0.000294714 0.000025026 3 6 0.000076192 -0.000463731 0.000011294 4 6 -0.000368690 -0.000167823 -0.000018711 5 6 -0.000360133 -0.000235666 -0.000008094 6 6 -0.000618373 0.001091687 0.000130187 7 8 0.000235789 -0.000304303 0.000021014 8 6 0.000063283 0.000092748 0.000039580 9 6 0.000087189 0.000018247 -0.000193715 10 6 0.000341245 -0.000101617 -0.000015836 11 6 -0.000148288 0.000226934 -0.000021229 12 6 -0.000131303 -0.000224899 0.000079978 13 6 -0.000102584 0.000116181 0.000039062 14 6 -0.000005059 -0.000140945 0.000080601 15 6 -0.000058027 -0.000026691 -0.000081279 16 6 -0.000017262 0.000134938 -0.000143508 17 1 -0.000021827 -0.000081725 -0.000009168 18 1 0.000006868 -0.000129380 0.000004637 19 1 -0.000117312 -0.000082551 -0.000001568 20 1 -0.000108835 0.000062195 0.000010190 21 1 0.000025654 0.000467165 0.000001588 22 1 0.000005153 0.000150921 0.000151487 23 1 0.000147355 0.000132650 -0.000068483 24 1 0.000199352 -0.000113779 -0.000088436 25 1 0.000154993 -0.000063002 0.000046136 26 1 0.000159845 -0.000035704 0.000004577 27 1 -0.000115428 -0.000119084 0.000043413 28 1 -0.000027262 0.000194621 -0.000034012 29 1 -0.000118356 0.000118220 -0.000100333 30 1 -0.000105347 -0.000022352 0.000147321 31 1 -0.000031786 -0.000157656 0.000050062 32 1 0.000023980 -0.000033449 0.000157965 33 1 0.000131436 -0.000027992 0.000114078 34 1 0.000142391 -0.000034326 0.000022216 35 1 0.000137940 0.000090721 0.000050662 36 1 0.000003262 0.000283491 -0.000055955 37 1 0.000034892 0.000167023 -0.000001548 38 1 -0.000026649 -0.000018332 -0.000170981 39 1 0.000060708 -0.000079219 -0.000137579 40 1 -0.000052352 -0.000084579 -0.000144265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091687 RMS 0.000183145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001068159 RMS 0.000212595 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 3 2 5 4 6 Eigenvalues --- 0.00222 0.00230 0.00289 0.00299 0.00350 Eigenvalues --- 0.00390 0.00438 0.00448 0.00979 0.01386 Eigenvalues --- 0.02051 0.02139 0.02167 0.02168 0.02213 Eigenvalues --- 0.02222 0.02236 0.02257 0.02912 0.03163 Eigenvalues --- 0.03289 0.03313 0.03746 0.04446 0.04697 Eigenvalues --- 0.04751 0.04773 0.04845 0.04884 0.05244 Eigenvalues --- 0.05302 0.05405 0.05415 0.05432 0.05513 Eigenvalues --- 0.05586 0.05612 0.05634 0.06236 0.08760 Eigenvalues --- 0.08970 0.09089 0.12269 0.12529 0.12900 Eigenvalues --- 0.14331 0.15417 0.15992 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 0.16024 0.16100 0.16789 0.16898 Eigenvalues --- 0.18653 0.21769 0.21966 0.22001 0.22379 Eigenvalues --- 0.22590 0.24534 0.25041 0.26746 0.27628 Eigenvalues --- 0.27916 0.28088 0.28797 0.29198 0.29658 Eigenvalues --- 0.29953 0.30452 0.32997 0.33825 0.33869 Eigenvalues --- 0.33929 0.34010 0.34047 0.34164 0.34270 Eigenvalues --- 0.34329 0.34356 0.34400 0.34418 0.34463 Eigenvalues --- 0.34468 0.34488 0.34503 0.34507 0.34516 Eigenvalues --- 0.34648 0.35098 0.35448 0.35500 0.35541 Eigenvalues --- 0.35816 0.41955 0.43110 0.45212 0.46848 Eigenvalues --- 0.47561 0.48468 0.49314 0.554531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.31642349D-05. Quartic linear search produced a step of -0.01434. Iteration 1 RMS(Cart)= 0.01955724 RMS(Int)= 0.00006471 Iteration 2 RMS(Cart)= 0.00017409 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65865 -0.00073 0.00001 -0.00129 -0.00129 2.65737 R2 2.67845 -0.00107 0.00002 -0.00248 -0.00246 2.67599 R3 2.92882 -0.00088 0.00003 -0.00303 -0.00300 2.92582 R4 2.63546 -0.00049 0.00000 -0.00051 -0.00052 2.63494 R5 2.04637 -0.00002 0.00000 0.00014 0.00013 2.04651 R6 2.63390 -0.00049 -0.00001 -0.00027 -0.00028 2.63362 R7 2.05174 -0.00013 0.00000 -0.00017 -0.00018 2.05156 R8 2.62610 -0.00047 -0.00001 -0.00038 -0.00039 2.62571 R9 2.05267 -0.00014 0.00000 -0.00023 -0.00023 2.05244 R10 2.64560 -0.00079 0.00001 -0.00134 -0.00133 2.64427 R11 2.05103 -0.00013 0.00000 -0.00020 -0.00020 2.05082 R12 2.59453 -0.00013 -0.00002 0.00099 0.00097 2.59550 R13 1.82069 -0.00025 -0.00001 0.00009 0.00008 1.82077 R14 2.96384 -0.00058 0.00002 -0.00186 -0.00184 2.96201 R15 2.92034 -0.00088 0.00000 -0.00195 -0.00195 2.91838 R16 2.95812 -0.00080 0.00001 -0.00218 -0.00216 2.95595 R17 2.94153 -0.00061 0.00001 -0.00164 -0.00163 2.93989 R18 2.07770 -0.00010 0.00000 -0.00015 -0.00015 2.07755 R19 2.07418 -0.00019 0.00000 -0.00039 -0.00039 2.07379 R20 2.06670 0.00000 0.00000 0.00018 0.00017 2.06687 R21 2.06422 -0.00001 0.00000 0.00019 0.00019 2.06440 R22 2.06901 -0.00011 0.00000 -0.00018 -0.00018 2.06882 R23 2.92067 -0.00054 0.00000 -0.00105 -0.00106 2.91962 R24 2.90744 -0.00049 -0.00001 -0.00069 -0.00070 2.90674 R25 2.07608 -0.00014 0.00000 -0.00022 -0.00022 2.07586 R26 2.89544 -0.00043 -0.00001 -0.00052 -0.00053 2.89491 R27 2.07969 -0.00017 0.00000 -0.00028 -0.00028 2.07940 R28 2.07276 -0.00016 0.00000 -0.00019 -0.00019 2.07256 R29 2.06923 -0.00013 0.00000 -0.00016 -0.00016 2.06907 R30 2.07171 -0.00015 0.00000 -0.00017 -0.00017 2.07154 R31 2.06858 -0.00012 0.00000 -0.00009 -0.00009 2.06848 R32 2.06784 -0.00010 0.00000 -0.00006 -0.00007 2.06777 R33 2.06924 -0.00011 0.00000 -0.00010 -0.00010 2.06914 R34 2.07390 -0.00014 0.00000 -0.00015 -0.00015 2.07375 R35 2.89747 -0.00055 -0.00001 -0.00089 -0.00089 2.89658 R36 2.07247 -0.00018 -0.00001 -0.00021 -0.00022 2.07225 R37 2.07563 -0.00012 0.00000 -0.00020 -0.00020 2.07544 R38 2.06897 -0.00012 0.00000 -0.00011 -0.00011 2.06886 R39 2.06789 -0.00012 0.00000 -0.00005 -0.00005 2.06783 R40 2.06732 -0.00010 0.00000 -0.00006 -0.00007 2.06726 A1 2.02162 0.00008 -0.00002 0.00069 0.00068 2.02230 A2 2.11772 -0.00028 0.00000 -0.00061 -0.00062 2.11711 A3 2.14364 0.00020 0.00002 -0.00012 -0.00010 2.14354 A4 2.14920 -0.00012 0.00002 -0.00096 -0.00094 2.14826 A5 2.07869 -0.00003 0.00000 -0.00012 -0.00012 2.07857 A6 2.05529 0.00015 -0.00001 0.00107 0.00106 2.05635 A7 2.08567 -0.00001 0.00000 0.00022 0.00022 2.08589 A8 2.09049 0.00000 0.00000 -0.00026 -0.00026 2.09023 A9 2.10702 0.00001 0.00000 0.00004 0.00003 2.10705 A10 2.08243 -0.00003 0.00000 0.00011 0.00011 2.08254 A11 2.10783 0.00002 0.00000 0.00001 0.00001 2.10784 A12 2.09291 0.00001 0.00000 -0.00012 -0.00012 2.09280 A13 2.10837 -0.00017 0.00001 -0.00102 -0.00100 2.10737 A14 2.12220 0.00008 -0.00001 0.00055 0.00054 2.12274 A15 2.05261 0.00009 0.00000 0.00047 0.00046 2.05307 A16 2.11901 0.00025 -0.00001 0.00095 0.00094 2.11996 A17 2.17114 -0.00011 0.00002 -0.00082 -0.00080 2.17033 A18 1.99304 -0.00014 -0.00001 -0.00013 -0.00014 1.99289 A19 1.92067 -0.00072 0.00005 -0.00484 -0.00479 1.91589 A20 1.95807 0.00026 0.00002 0.00095 0.00097 1.95904 A21 1.94901 -0.00020 0.00002 -0.00232 -0.00230 1.94671 A22 1.92897 -0.00010 0.00001 -0.00088 -0.00086 1.92811 A23 1.85951 -0.00009 -0.00003 0.00086 0.00083 1.86033 A24 1.88336 -0.00003 0.00002 0.00000 0.00002 1.88337 A25 1.88127 0.00016 -0.00004 0.00155 0.00151 1.88278 A26 2.03756 -0.00019 0.00004 -0.00212 -0.00208 2.03548 A27 1.93345 -0.00008 0.00002 -0.00093 -0.00090 1.93254 A28 1.86092 0.00010 -0.00002 0.00001 -0.00001 1.86091 A29 1.89525 0.00029 0.00000 0.00238 0.00238 1.89763 A30 1.91578 -0.00012 -0.00002 -0.00108 -0.00111 1.91467 A31 1.80668 0.00001 -0.00004 0.00219 0.00215 1.80882 A32 1.95576 -0.00028 0.00001 -0.00171 -0.00170 1.95406 A33 1.96427 -0.00016 0.00001 -0.00113 -0.00111 1.96315 A34 1.90685 -0.00008 0.00001 -0.00061 -0.00060 1.90625 A35 1.87914 0.00023 -0.00001 0.00124 0.00123 1.88037 A36 1.87860 0.00018 -0.00001 0.00124 0.00123 1.87982 A37 1.87562 0.00015 -0.00001 0.00120 0.00119 1.87682 A38 1.93322 0.00002 0.00002 -0.00113 -0.00111 1.93211 A39 1.94138 -0.00001 0.00001 -0.00090 -0.00089 1.94049 A40 1.88491 -0.00002 -0.00001 0.00051 0.00051 1.88542 A41 1.95353 -0.00010 0.00001 -0.00105 -0.00105 1.95248 A42 1.86390 0.00009 -0.00002 0.00210 0.00208 1.86598 A43 1.88320 0.00002 -0.00001 0.00071 0.00070 1.88390 A44 2.00844 -0.00024 0.00002 -0.00175 -0.00173 2.00671 A45 1.89748 0.00006 -0.00001 0.00018 0.00017 1.89765 A46 1.89275 0.00007 0.00000 0.00024 0.00024 1.89298 A47 1.91067 0.00005 0.00000 -0.00022 -0.00022 1.91045 A48 1.89812 0.00005 -0.00001 0.00035 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-0.00072 D31 0.12008 0.00001 0.00001 0.00007 0.00008 0.12016 D32 -3.02197 0.00003 0.00003 0.00060 0.00063 -3.02134 D33 -0.89475 -0.00016 -0.00029 -0.02217 -0.02246 -0.91721 D34 1.28622 0.00001 -0.00023 -0.02143 -0.02166 1.26456 D35 -3.04270 0.00004 -0.00028 -0.01930 -0.01958 -3.06229 D36 1.24311 -0.00030 -0.00028 -0.02390 -0.02418 1.21893 D37 -2.85910 -0.00013 -0.00022 -0.02315 -0.02337 -2.88248 D38 -0.90484 -0.00010 -0.00027 -0.02103 -0.02130 -0.92614 D39 -3.02378 -0.00018 -0.00033 -0.02168 -0.02201 -3.04579 D40 -0.84281 -0.00001 -0.00028 -0.02093 -0.02120 -0.86402 D41 1.11145 0.00002 -0.00032 -0.01881 -0.01913 1.09232 D42 1.08905 0.00009 0.00006 0.00098 0.00103 1.09008 D43 -1.03180 0.00012 0.00005 0.00144 0.00149 -1.03031 D44 -3.11379 0.00009 0.00005 0.00105 0.00110 -3.11269 D45 -1.05450 -0.00005 0.00004 0.00065 0.00070 -1.05381 D46 3.10783 -0.00002 0.00004 0.00112 0.00116 3.10899 D47 1.02584 -0.00005 0.00004 0.00073 0.00077 1.02661 D48 -3.07220 -0.00005 0.00006 -0.00052 -0.00047 -3.07267 D49 1.09013 -0.00002 0.00005 -0.00006 -0.00001 1.09013 D50 -0.99186 -0.00005 0.00005 -0.00045 -0.00039 -0.99225 D51 1.04316 -0.00014 -0.00004 0.00384 0.00379 1.04695 D52 -1.09768 -0.00007 -0.00007 0.00580 0.00573 -1.09194 D53 -3.09458 -0.00019 -0.00004 0.00310 0.00306 -3.09152 D54 -3.09313 0.00010 0.00000 0.00446 0.00446 -3.08867 D55 1.04922 0.00017 -0.00002 0.00642 0.00640 1.05562 D56 -0.94769 0.00005 0.00001 0.00372 0.00373 -0.94396 D57 -1.09118 0.00006 -0.00005 0.00623 0.00619 -1.08499 D58 3.05117 0.00013 -0.00007 0.00820 0.00813 3.05930 D59 1.05426 0.00001 -0.00004 0.00550 0.00546 1.05972 D60 2.13101 0.00012 -0.00008 0.00943 0.00935 2.14037 D61 -1.96778 0.00000 -0.00005 0.00657 0.00652 -1.96126 D62 0.09561 0.00001 -0.00006 0.00723 0.00716 0.10278 D63 -0.06911 0.00013 -0.00014 0.01030 0.01015 -0.05895 D64 2.11528 0.00001 -0.00011 0.00743 0.00732 2.12260 D65 -2.10451 0.00002 -0.00013 0.00809 0.00796 -2.09655 D66 -2.03280 0.00002 -0.00009 0.00702 0.00693 -2.02587 D67 0.15159 -0.00010 -0.00006 0.00415 0.00409 0.15569 D68 2.21498 -0.00009 -0.00007 0.00481 0.00474 2.21973 D69 -3.00639 -0.00005 0.00002 -0.00204 -0.00201 -3.00840 D70 1.12705 0.00001 0.00001 -0.00064 -0.00064 1.12641 D71 -0.87668 -0.00009 0.00003 -0.00259 -0.00257 -0.87925 D72 1.09928 0.00002 -0.00001 0.00077 0.00076 1.10004 D73 -1.05047 0.00008 -0.00002 0.00216 0.00213 -1.04834 D74 -3.05420 -0.00002 0.00000 0.00021 0.00020 -3.05400 D75 -0.95806 -0.00001 0.00002 -0.00080 -0.00079 -0.95885 D76 -3.10781 0.00005 0.00000 0.00059 0.00059 -3.10722 D77 1.17165 -0.00004 0.00002 -0.00136 -0.00134 1.17030 D78 3.05973 0.00001 -0.00006 0.00174 0.00168 3.06140 D79 0.96135 0.00001 -0.00007 0.00181 0.00174 0.96309 D80 -1.12497 -0.00001 -0.00006 0.00128 0.00122 -1.12375 D81 -1.05048 -0.00004 -0.00002 -0.00121 -0.00123 -1.05171 D82 3.13433 -0.00004 -0.00003 -0.00114 -0.00116 3.13316 D83 1.04801 -0.00006 -0.00002 -0.00166 -0.00168 1.04633 D84 0.99530 0.00003 -0.00005 0.00120 0.00114 0.99644 D85 -1.10308 0.00003 -0.00006 0.00127 0.00121 -1.10187 D86 3.09379 0.00001 -0.00005 0.00074 0.00069 3.09448 D87 3.07010 0.00002 -0.00002 0.00254 0.00252 3.07262 D88 0.98567 0.00002 -0.00002 0.00262 0.00259 0.98826 D89 -1.11985 0.00001 -0.00002 0.00244 0.00242 -1.11744 D90 -1.07038 -0.00004 -0.00001 0.00135 0.00133 -1.06904 D91 3.12838 -0.00003 -0.00001 0.00142 0.00140 3.12979 D92 1.02286 -0.00004 -0.00001 0.00124 0.00123 1.02409 D93 0.94329 0.00005 -0.00003 0.00317 0.00314 0.94643 D94 -1.14113 0.00005 -0.00003 0.00325 0.00321 -1.13792 D95 3.03652 0.00004 -0.00003 0.00307 0.00304 3.03956 D96 -3.08244 0.00002 0.00003 -0.00205 -0.00202 -3.08446 D97 1.11726 0.00000 0.00003 -0.00216 -0.00212 1.11514 D98 -0.99667 0.00003 0.00004 -0.00200 -0.00196 -0.99863 D99 -0.92151 -0.00010 0.00008 -0.00498 -0.00491 -0.92642 D100 -3.00499 -0.00011 0.00008 -0.00509 -0.00501 -3.01001 D101 1.16426 -0.00009 0.00008 -0.00493 -0.00485 1.15941 D102 1.07201 0.00007 0.00003 -0.00130 -0.00127 1.07074 D103 -1.01147 0.00006 0.00003 -0.00140 -0.00138 -1.01284 D104 -3.12540 0.00008 0.00003 -0.00125 -0.00122 -3.12662 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.069265 0.001800 NO RMS Displacement 0.019565 0.001200 NO Predicted change in Energy=-2.670620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009505 0.016352 0.010849 2 6 0 0.007486 1.422506 0.024131 3 6 0 1.174642 2.185300 0.034421 4 6 0 2.412849 1.545687 0.033554 5 6 0 2.461442 0.157214 0.013672 6 6 0 1.284556 -0.599598 0.000026 7 8 0 1.489071 -1.957546 -0.024275 8 6 0 -1.311784 -0.790235 0.038793 9 6 0 -1.449691 -1.746093 -1.195769 10 6 0 -2.544415 0.139873 0.016152 11 6 0 -1.264396 -1.102483 -2.599945 12 6 0 -0.129590 -1.805667 -3.377606 13 6 0 0.260765 -1.135753 -4.698826 14 6 0 -2.584576 -1.101164 -3.389331 15 6 0 -1.392651 -1.663071 1.334328 16 6 0 -1.349753 -0.902134 2.664222 17 1 0 -0.939597 1.947698 0.028600 18 1 0 1.110120 3.268966 0.045225 19 1 0 3.334792 2.119739 0.043812 20 1 0 3.404873 -0.379091 0.004840 21 1 0 0.647488 -2.411865 -0.141268 22 1 0 -0.762981 -2.599871 -1.105434 23 1 0 -2.443998 -2.205435 -1.127617 24 1 0 -2.591406 0.734379 -0.900704 25 1 0 -2.561903 0.830857 0.862114 26 1 0 -3.454474 -0.466562 0.066763 27 1 0 -0.954556 -0.058313 -2.457084 28 1 0 -0.425435 -2.848182 -3.568543 29 1 0 0.755448 -1.854702 -2.731717 30 1 0 1.113724 -1.647714 -5.156179 31 1 0 0.549321 -0.090144 -4.540356 32 1 0 -0.556482 -1.149307 -5.426877 33 1 0 -2.487113 -0.579181 -4.346068 34 1 0 -3.383847 -0.608313 -2.826160 35 1 0 -2.913727 -2.126432 -3.600820 36 1 0 -0.576412 -2.395332 1.341586 37 1 0 -2.318629 -2.251181 1.280521 38 1 0 -1.353874 -1.607656 3.501358 39 1 0 -2.213543 -0.242456 2.791017 40 1 0 -0.445354 -0.292089 2.745596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406218 0.000000 3 C 2.462201 1.394351 0.000000 4 C 2.848762 2.408534 1.393651 0.000000 5 C 2.455981 2.760972 2.401960 1.389465 0.000000 6 C 1.416074 2.391734 2.787278 2.424132 1.399289 7 O 2.467108 3.690825 4.155176 3.623445 2.327908 8 C 1.548279 2.576220 3.877646 4.396527 3.890440 9 C 2.586773 3.694799 4.884296 5.221711 4.514674 10 C 2.556912 2.856118 4.244466 5.152775 5.005888 11 C 3.113015 3.857334 4.868091 5.241207 4.722255 12 C 3.849769 4.691663 5.410246 5.415864 4.697564 13 C 4.855050 5.377282 5.853904 5.849531 5.359326 14 C 4.420330 4.973873 6.054307 6.610311 6.215001 15 C 2.556971 3.632876 4.805279 5.144898 4.462241 16 C 3.119550 3.770428 4.777099 5.202828 4.761601 17 H 2.152024 1.082965 2.127556 3.376467 3.843581 18 H 3.433953 2.150735 1.085639 2.160308 3.392648 19 H 3.934826 3.399630 2.161165 1.086103 2.148290 20 H 3.418323 3.845564 3.398662 2.165573 1.085249 21 H 2.515233 3.890933 4.630624 4.336967 3.148746 22 H 2.947447 4.248417 5.286919 5.344983 4.387575 23 H 3.500303 4.527500 5.807189 6.245655 5.563092 24 H 2.848022 2.843075 4.142795 5.154962 5.167250 25 H 2.828465 2.766591 4.059724 5.093688 5.138836 26 H 3.497926 3.944054 5.334991 6.202881 5.948947 27 H 2.650601 3.045452 3.971761 4.485032 4.221389 28 H 4.605081 5.597633 6.393554 6.351145 5.495336 29 H 3.402784 4.346750 4.914149 4.685760 3.807280 30 H 5.539548 6.122550 6.452754 6.230479 5.639279 31 H 4.584344 4.839033 5.147550 5.202821 4.945358 32 H 5.589988 6.053575 6.628889 6.774676 6.357235 33 H 5.056727 5.415571 6.343460 6.906937 6.636098 34 H 4.466953 4.873348 6.063582 6.813176 6.543553 35 H 5.116733 5.853948 6.965685 7.420616 6.868190 36 H 2.816093 4.080749 5.075141 5.116469 4.184185 37 H 3.489123 4.526069 5.782566 6.193385 5.500395 38 H 4.084098 4.808980 5.727090 6.013106 5.462175 39 H 3.569070 3.919276 4.997261 5.674906 5.452418 40 H 2.789422 3.248272 4.014014 4.347634 4.014317 6 7 8 9 10 6 C 0.000000 7 O 1.373477 0.000000 8 C 2.603618 3.035026 0.000000 9 C 3.196949 3.170714 1.567426 0.000000 10 C 3.899756 4.546407 1.544343 2.494803 0.000000 11 C 3.675581 3.866108 2.657570 1.555724 3.166364 12 C 3.855231 3.726655 3.755058 2.550809 4.597184 13 C 4.838886 4.902601 5.003731 3.945831 5.632697 14 C 5.168122 5.352718 3.669973 2.552570 3.624789 15 C 3.174708 3.199506 1.564223 2.532101 2.512918 16 C 3.758863 4.049794 2.628087 3.952440 3.086304 17 H 3.381773 4.599147 2.763134 3.924713 2.417402 18 H 3.872758 5.240693 4.726815 5.765719 4.811206 19 H 3.405903 4.476111 5.482576 6.274750 6.203686 20 H 2.131758 2.482471 4.734664 5.184298 5.971891 21 H 1.926170 0.963511 2.549677 2.439956 4.089547 22 H 3.068475 2.579384 2.210254 1.099394 3.455092 23 H 4.213361 4.092413 2.155276 1.097400 2.611276 24 H 4.196890 4.966375 2.201030 2.746510 1.093741 25 H 4.193405 4.997126 2.206489 3.480312 1.092436 26 H 4.741366 5.164296 2.167179 2.692646 1.094774 27 H 3.368086 3.936618 2.625400 2.164412 2.946834 28 H 4.551360 4.125578 4.246602 2.809582 5.125289 29 H 3.052484 2.806959 3.616941 2.689530 4.734787 30 H 5.264426 5.154931 5.797076 4.718646 6.582588 31 H 4.627655 4.976476 4.992238 4.233731 5.512339 32 H 5.756985 5.833151 5.529282 4.365347 5.936365 33 H 5.754514 6.032232 4.544551 3.516008 4.421457 34 H 5.457233 5.780685 3.540409 2.773749 3.056659 35 H 5.737847 5.674930 4.195047 2.841185 4.284275 36 H 2.913356 2.514648 2.194169 2.760851 3.472330 37 H 4.165373 4.035752 2.165638 2.672485 2.714175 38 H 4.498535 4.542560 3.557992 4.700143 4.076507 39 H 4.489307 4.957495 2.947536 4.328840 2.820555 40 H 3.259648 3.766688 2.885418 4.319396 3.470233 11 12 13 14 15 11 C 0.000000 12 C 1.544995 0.000000 13 C 2.594711 1.531922 0.000000 14 C 1.538183 2.554098 3.132401 0.000000 15 C 3.976080 4.880366 6.277801 4.904016 0.000000 16 C 5.268669 6.229675 7.540744 6.181416 1.532803 17 H 4.039598 5.132845 5.770364 4.866597 3.866244 18 H 5.634254 6.245362 6.529087 6.674203 5.678965 19 H 6.206826 6.254346 6.522306 7.563041 6.190622 20 H 5.395393 5.095928 5.708101 6.922086 5.141243 21 H 3.378591 3.383077 4.748616 4.765930 2.626831 22 H 2.174201 2.488917 4.012999 3.283369 2.688218 23 H 2.185341 3.252499 4.605811 2.520819 2.731421 24 H 2.832390 4.318265 5.104704 3.092333 3.490007 25 H 4.172191 5.553614 6.539041 4.669903 2.794605 26 H 3.508870 4.971089 6.079610 3.619949 2.699901 27 H 1.098500 2.140368 2.768265 2.147926 4.140288 28 H 2.165526 1.100372 2.163521 2.783178 5.135964 29 H 2.159391 1.096754 2.152003 3.486551 4.602583 30 H 3.533704 2.175799 1.094904 4.134960 6.957645 31 H 2.842463 2.180808 1.096209 3.488313 6.384142 32 H 2.914598 2.193754 1.094594 2.875252 6.832058 33 H 2.194955 2.828445 2.825782 1.094217 5.885538 34 H 2.188024 3.511117 4.131377 1.094942 4.731494 35 H 2.184151 2.811429 3.502065 1.097380 5.184984 36 H 4.204813 4.776832 6.226876 5.299922 1.096588 37 H 4.181976 5.166093 6.606818 4.816719 1.098273 38 H 6.122834 6.989866 8.370948 7.018030 2.168085 39 H 5.541028 6.696148 7.938383 6.250740 2.194073 40 H 5.468307 6.315396 7.525277 6.547381 2.183722 16 17 18 19 20 16 C 0.000000 17 H 3.903367 0.000000 18 H 5.505289 2.438722 0.000000 19 H 6.159808 4.277877 2.503975 0.000000 20 H 5.472875 4.928380 4.309970 2.500116 0.000000 21 H 3.760190 4.642573 5.702688 5.271744 3.428802 22 H 4.175754 4.690161 6.267038 6.355094 4.851348 23 H 4.156201 4.566025 6.631470 7.312578 6.231154 24 H 4.114435 2.250383 4.584780 6.158827 6.165645 25 H 2.778518 2.138681 4.482794 6.091129 6.148277 26 H 3.371404 3.486362 5.898318 7.265233 6.860184 27 H 5.205381 3.194203 4.647066 5.421890 5.016830 28 H 6.594605 6.016998 7.268889 7.201989 5.791090 29 H 5.869873 4.995075 5.838593 5.491152 4.084803 30 H 8.233060 6.635138 7.157399 6.794611 5.787476 31 H 7.494782 5.219679 5.711889 5.801468 5.375544 32 H 8.133650 6.284939 7.227904 7.467068 6.766765 33 H 7.109293 5.283715 6.857971 7.774946 7.327068 34 H 5.862437 4.545020 6.593473 7.798661 7.358928 35 H 6.572341 5.802449 7.654757 8.387925 7.481890 36 H 2.139407 4.551675 6.050555 6.112904 4.658620 37 H 2.161776 4.593433 6.614703 7.252280 6.155530 38 H 1.094794 4.987205 6.465104 6.916046 6.031640 39 H 1.094251 3.748421 5.560233 6.626547 6.272802 40 H 1.093945 3.555698 4.732084 5.235079 4.726898 21 22 23 24 25 21 H 0.000000 22 H 1.718833 0.000000 23 H 3.251582 1.726815 0.000000 24 H 4.578868 3.808185 2.952241 0.000000 25 H 4.671425 4.344797 3.632079 1.765702 0.000000 26 H 4.544620 3.628937 2.339078 1.767240 1.764245 27 H 3.669981 2.884992 2.931904 2.393733 3.793582 28 H 3.617700 2.498499 3.232002 4.964225 6.142519 29 H 2.651889 2.346423 3.596194 4.610572 5.579665 30 H 5.094177 4.564773 5.403494 6.124657 7.474851 31 H 4.975139 4.451915 5.008114 4.877609 6.301955 32 H 5.566082 4.563074 4.812667 5.308053 6.891601 33 H 5.555610 4.190170 3.606243 3.688746 5.396198 34 H 5.168473 3.714316 2.513795 2.477532 4.043534 35 H 4.973151 3.328183 2.518654 3.946993 5.365362 36 H 1.922774 2.462632 3.101759 4.345475 3.818424 37 H 3.293198 2.869566 2.411833 3.707522 3.119808 38 H 4.233311 4.749335 4.793028 5.137583 3.790948 39 H 4.635745 4.779526 4.388860 3.837420 2.234731 40 H 3.744561 4.500798 4.759964 4.353697 3.047670 26 27 28 29 30 26 H 0.000000 27 H 3.575761 0.000000 28 H 5.297418 3.049373 0.000000 29 H 5.242315 2.495306 1.755496 0.000000 30 H 7.038656 3.753544 2.516093 2.459516 0.000000 31 H 6.115359 2.569568 3.082424 2.535218 1.767431 32 H 6.248566 3.188793 2.521261 3.079388 1.763881 33 H 4.519021 2.487628 3.162819 3.840219 3.842404 34 H 2.897255 2.517970 3.784224 4.323907 5.170831 35 H 4.061864 3.069788 2.591054 3.780480 4.343809 36 H 3.691689 4.475997 4.933278 4.319483 6.755475 37 H 2.438896 4.543023 5.239657 5.070029 7.319585 38 H 4.184621 6.169518 7.237707 6.584944 9.002421 39 H 3.001948 5.400141 7.101488 6.474167 8.729455 40 H 4.032541 5.232764 6.811928 5.821052 8.167404 31 32 33 34 35 31 H 0.000000 32 H 1.769334 0.000000 33 H 3.081693 2.284847 0.000000 34 H 4.321664 3.879484 1.764965 0.000000 35 H 4.125760 3.137811 1.769570 1.767992 0.000000 36 H 6.417041 6.882229 6.268859 5.333408 5.473822 37 H 6.839432 7.021999 5.872178 4.549564 4.919064 38 H 8.402033 8.975483 7.995253 6.719893 7.289938 39 H 7.836176 8.432201 7.150259 5.749447 6.700389 40 H 7.356308 8.218059 7.385316 6.307076 7.052282 36 37 38 39 40 36 H 0.000000 37 H 1.749237 0.000000 38 H 2.426828 2.505393 0.000000 39 H 3.068538 2.515476 1.762778 0.000000 40 H 2.532203 3.081176 1.768418 1.769468 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 -0.949646 -0.103882 0.235566 2 6 0 -1.412221 -0.537238 1.490825 3 6 0 -2.031031 -1.770836 1.689631 4 6 0 -2.211944 -2.630454 0.607694 5 6 0 -1.763700 -2.245212 -0.649795 6 6 0 -1.140768 -1.006543 -0.838651 7 8 0 -0.747102 -0.766121 -2.132352 8 6 0 -0.302791 1.291082 0.054399 9 6 0 1.150853 1.200372 -0.524839 10 6 0 -0.195844 2.045240 1.397829 11 6 0 2.141748 0.262129 0.222226 12 6 0 2.708038 -0.808847 -0.736594 13 6 0 3.552235 -1.896674 -0.065216 14 6 0 3.259667 1.066573 0.907158 15 6 0 -1.155619 2.167052 -0.921384 16 6 0 -2.602237 2.439384 -0.494046 17 1 0 -1.288790 0.110568 2.349851 18 1 0 -2.368347 -2.050687 2.682865 19 1 0 -2.693507 -3.595080 0.738897 20 1 0 -1.878521 -2.888207 -1.516477 21 1 0 -0.233660 0.048282 -2.170802 22 1 0 1.129506 0.917365 -1.586967 23 1 0 1.548114 2.223265 -0.537548 24 1 0 0.447728 1.521773 2.110619 25 1 0 -1.168483 2.191956 1.873080 26 1 0 0.237980 3.034896 1.222023 27 1 0 1.582044 -0.271365 1.002494 28 1 0 3.305819 -0.307640 -1.512653 29 1 0 1.869723 -1.285020 -1.259430 30 1 0 3.858869 -2.654503 -0.793561 31 1 0 2.984767 -2.405977 0.722352 32 1 0 4.462909 -1.492729 0.388258 33 1 0 3.917024 0.425788 1.502631 34 1 0 2.847783 1.828003 1.577587 35 1 0 3.880696 1.582420 0.163877 36 1 0 -1.182180 1.700924 -1.913616 37 1 0 -0.629348 3.121609 -1.055791 38 1 0 -3.122928 3.008557 -1.270897 39 1 0 -2.657368 3.024128 0.429219 40 1 0 -3.153451 1.507770 -0.336012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5946852 0.4379513 0.3404784 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 1180.9964013679 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) = -661.312196834 A.U. after 15 cycles Convg = 0.3248D-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 -0.000018466 -0.000172388 -0.000025151 2 6 0.000253566 0.000134606 -0.000049092 3 6 0.000062503 -0.000189606 -0.000017203 4 6 -0.000182606 -0.000035400 0.000010432 5 6 -0.000078326 0.000062083 0.000006309 6 6 0.000166461 0.000085053 -0.000058271 7 8 -0.000149881 0.000082034 -0.000037088 8 6 -0.000166310 0.000117985 -0.000041359 9 6 -0.000103430 0.000330078 0.000101461 10 6 -0.000007139 -0.000261423 -0.000010649 11 6 0.000002194 -0.000422741 -0.000014641 12 6 -0.000169880 0.000185920 -0.000090754 13 6 0.000089291 -0.000063631 0.000043643 14 6 0.000042015 0.000105035 0.000015732 15 6 -0.000066381 0.000184798 0.000014068 16 6 0.000002668 -0.000145047 0.000020141 17 1 0.000190595 -0.000005254 -0.000006366 18 1 0.000042764 -0.000051019 -0.000000464 19 1 -0.000057546 -0.000007388 0.000003105 20 1 -0.000053903 0.000044036 0.000000580 21 1 0.000366455 0.000059559 0.000034705 22 1 -0.000221402 0.000110649 -0.000219413 23 1 0.000030609 -0.000037082 0.000024357 24 1 -0.000022544 -0.000081328 0.000131689 25 1 -0.000039797 -0.000125959 -0.000126951 26 1 -0.000010199 0.000050889 -0.000007196 27 1 0.000098404 -0.000105735 -0.000009169 28 1 0.000024020 0.000116116 0.000052844 29 1 -0.000021124 0.000020167 0.000010505 30 1 -0.000065106 0.000058984 -0.000017718 31 1 -0.000018010 -0.000113397 0.000009222 32 1 0.000104916 -0.000021640 0.000065196 33 1 -0.000053379 -0.000026037 0.000088327 34 1 0.000075273 -0.000060107 -0.000083359 35 1 0.000074671 0.000104087 0.000045099 36 1 -0.000195533 0.000083133 0.000124694 37 1 0.000064901 0.000059685 0.000040313 38 1 -0.000007871 0.000114352 -0.000015541 39 1 0.000091025 -0.000108412 -0.000013386 40 1 -0.000073501 -0.000075656 0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422741 RMS 0.000109795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000608598 RMS 0.000122463 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 3 2 5 4 6 7 Trust test= 6.09D-01 RLast= 7.32D-02 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00222 0.00231 0.00289 0.00301 0.00375 Eigenvalues --- 0.00436 0.00448 0.00499 0.01025 0.01395 Eigenvalues --- 0.02051 0.02139 0.02167 0.02168 0.02213 Eigenvalues --- 0.02222 0.02237 0.02257 0.02978 0.03181 Eigenvalues --- 0.03312 0.03380 0.03765 0.04462 0.04711 Eigenvalues --- 0.04765 0.04774 0.04852 0.04917 0.05261 Eigenvalues --- 0.05416 0.05417 0.05437 0.05472 0.05524 Eigenvalues --- 0.05594 0.05621 0.05644 0.06253 0.08746 Eigenvalues --- 0.09020 0.09077 0.12495 0.12625 0.13237 Eigenvalues --- 0.14817 0.15100 0.15987 0.15992 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 0.16026 0.16112 0.16754 0.16873 Eigenvalues --- 0.19182 0.21937 0.21977 0.22139 0.22379 Eigenvalues --- 0.22760 0.24487 0.25121 0.26268 0.27636 Eigenvalues --- 0.27729 0.28156 0.28685 0.28981 0.29387 Eigenvalues --- 0.29823 0.29957 0.32936 0.33809 0.33904 Eigenvalues --- 0.33961 0.34010 0.34059 0.34172 0.34282 Eigenvalues --- 0.34323 0.34373 0.34402 0.34414 0.34462 Eigenvalues --- 0.34468 0.34480 0.34506 0.34513 0.34520 Eigenvalues --- 0.34621 0.35350 0.35430 0.35491 0.35510 Eigenvalues --- 0.36066 0.42037 0.45188 0.45835 0.46434 Eigenvalues --- 0.46863 0.47782 0.49327 0.556701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.07366657D-05. Quartic linear search produced a step of -0.28517. Iteration 1 RMS(Cart)= 0.00968458 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65737 0.00013 0.00037 -0.00042 -0.00005 2.65731 R2 2.67599 0.00030 0.00070 -0.00049 0.00021 2.67620 R3 2.92582 0.00047 0.00086 -0.00014 0.00071 2.92654 R4 2.63494 -0.00022 0.00015 -0.00071 -0.00056 2.63438 R5 2.04651 -0.00017 -0.00004 -0.00032 -0.00036 2.04615 R6 2.63362 -0.00043 0.00008 -0.00099 -0.00091 2.63270 R7 2.05156 -0.00005 0.00005 -0.00023 -0.00018 2.05138 R8 2.62571 -0.00027 0.00011 -0.00075 -0.00064 2.62507 R9 2.05244 -0.00005 0.00007 -0.00025 -0.00019 2.05225 R10 2.64427 -0.00010 0.00038 -0.00078 -0.00040 2.64387 R11 2.05082 -0.00007 0.00006 -0.00027 -0.00021 2.05061 R12 2.59550 -0.00011 -0.00028 -0.00024 -0.00052 2.59498 R13 1.82077 -0.00036 -0.00002 -0.00059 -0.00061 1.82016 R14 2.96201 -0.00012 0.00052 -0.00121 -0.00069 2.96132 R15 2.91838 -0.00020 0.00056 -0.00161 -0.00105 2.91734 R16 2.95595 0.00010 0.00062 -0.00086 -0.00024 2.95571 R17 2.93989 -0.00017 0.00047 -0.00129 -0.00083 2.93906 R18 2.07755 -0.00024 0.00004 -0.00057 -0.00053 2.07703 R19 2.07379 -0.00001 0.00011 -0.00023 -0.00011 2.07367 R20 2.06687 -0.00016 -0.00005 -0.00031 -0.00036 2.06651 R21 2.06440 -0.00018 -0.00005 -0.00034 -0.00040 2.06401 R22 2.06882 -0.00002 0.00005 -0.00016 -0.00010 2.06872 R23 2.91962 -0.00018 0.00030 -0.00115 -0.00085 2.91877 R24 2.90674 -0.00015 0.00020 -0.00097 -0.00077 2.90597 R25 2.07586 -0.00007 0.00006 -0.00029 -0.00023 2.07564 R26 2.89491 -0.00011 0.00015 -0.00080 -0.00065 2.89427 R27 2.07940 -0.00013 0.00008 -0.00044 -0.00036 2.07904 R28 2.07256 -0.00001 0.00006 -0.00018 -0.00012 2.07244 R29 2.06907 -0.00008 0.00005 -0.00029 -0.00025 2.06882 R30 2.07154 -0.00011 0.00005 -0.00037 -0.00032 2.07121 R31 2.06848 -0.00012 0.00003 -0.00036 -0.00033 2.06815 R32 2.06777 -0.00010 0.00002 -0.00030 -0.00028 2.06749 R33 2.06914 -0.00012 0.00003 -0.00036 -0.00033 2.06881 R34 2.07375 -0.00013 0.00004 -0.00039 -0.00035 2.07340 R35 2.89658 -0.00012 0.00025 -0.00096 -0.00071 2.89587 R36 2.07225 -0.00019 0.00006 -0.00058 -0.00052 2.07173 R37 2.07544 -0.00009 0.00006 -0.00031 -0.00026 2.07518 R38 2.06886 -0.00008 0.00003 -0.00029 -0.00026 2.06861 R39 2.06783 -0.00014 0.00002 -0.00041 -0.00039 2.06744 R40 2.06726 -0.00010 0.00002 -0.00030 -0.00028 2.06697 A1 2.02230 -0.00041 -0.00019 -0.00085 -0.00104 2.02125 A2 2.11711 -0.00020 0.00018 -0.00086 -0.00068 2.11642 A3 2.14354 0.00061 0.00003 0.00172 0.00175 2.14530 A4 2.14826 0.00023 0.00027 0.00044 0.00071 2.14897 A5 2.07857 -0.00003 0.00003 -0.00007 -0.00004 2.07853 A6 2.05635 -0.00020 -0.00030 -0.00037 -0.00067 2.05568 A7 2.08589 0.00005 -0.00006 0.00009 0.00002 2.08592 A8 2.09023 0.00001 0.00007 0.00008 0.00016 2.09039 A9 2.10705 -0.00006 -0.00001 -0.00017 -0.00018 2.10688 A10 2.08254 -0.00002 -0.00003 -0.00019 -0.00023 2.08232 A11 2.10784 -0.00002 0.00000 -0.00003 -0.00004 2.10780 A12 2.09280 0.00004 0.00003 0.00023 0.00026 2.09306 A13 2.10737 0.00012 0.00029 0.00002 0.00031 2.10768 A14 2.12274 -0.00008 -0.00015 -0.00010 -0.00025 2.12249 A15 2.05307 -0.00004 -0.00013 0.00007 -0.00006 2.05301 A16 2.11996 0.00003 -0.00027 0.00049 0.00022 2.12018 A17 2.17033 0.00041 0.00023 0.00083 0.00106 2.17139 A18 1.99289 -0.00044 0.00004 -0.00132 -0.00128 1.99162 A19 1.91589 0.00022 0.00137 -0.00080 0.00056 1.91645 A20 1.95904 -0.00010 -0.00028 0.00049 0.00021 1.95925 A21 1.94671 0.00020 0.00066 0.00003 0.00069 1.94740 A22 1.92811 0.00007 0.00025 0.00106 0.00131 1.92942 A23 1.86033 -0.00015 -0.00024 -0.00160 -0.00183 1.85850 A24 1.88337 0.00017 0.00000 0.00100 0.00100 1.88437 A25 1.88278 -0.00020 -0.00043 -0.00111 -0.00154 1.88124 A26 2.03548 -0.00006 0.00059 -0.00063 -0.00003 2.03545 A27 1.93254 0.00021 0.00026 0.00066 0.00092 1.93346 A28 1.86091 -0.00004 0.00000 0.00023 0.00023 1.86114 A29 1.89763 -0.00021 -0.00068 -0.00060 -0.00128 1.89635 A30 1.91467 0.00015 0.00032 0.00040 0.00072 1.91538 A31 1.80882 -0.00004 -0.00061 0.00005 -0.00056 1.80826 A32 1.95406 0.00003 0.00049 -0.00053 -0.00005 1.95401 A33 1.96315 0.00002 0.00032 -0.00028 0.00004 1.96320 A34 1.90625 0.00004 0.00017 -0.00004 0.00013 1.90637 A35 1.88037 -0.00001 -0.00035 0.00052 0.00017 1.88053 A36 1.87982 -0.00004 -0.00035 0.00022 -0.00013 1.87969 A37 1.87682 -0.00005 -0.00034 0.00017 -0.00017 1.87665 A38 1.93211 -0.00006 0.00032 -0.00035 -0.00004 1.93207 A39 1.94049 0.00004 0.00025 0.00026 0.00051 1.94100 A40 1.88542 -0.00001 -0.00014 -0.00038 -0.00053 1.88489 A41 1.95248 0.00008 0.00030 0.00023 0.00053 1.95301 A42 1.86598 -0.00005 -0.00059 -0.00016 -0.00076 1.86522 A43 1.88390 0.00000 -0.00020 0.00039 0.00019 1.88408 A44 2.00671 0.00021 0.00049 0.00015 0.00064 2.00735 A45 1.89765 -0.00008 -0.00005 -0.00010 -0.00015 1.89750 A46 1.89298 -0.00008 -0.00007 -0.00038 -0.00045 1.89253 A47 1.91045 -0.00003 0.00006 0.00019 0.00025 1.91070 A48 1.89847 -0.00007 -0.00010 -0.00025 -0.00035 1.89811 A49 1.85125 0.00004 -0.00041 0.00043 0.00002 1.85126 A50 1.93295 0.00009 0.00034 0.00004 0.00038 1.93333 A51 1.93854 -0.00005 0.00005 -0.00029 -0.00024 1.93830 A52 1.95842 0.00000 0.00018 -0.00026 -0.00008 1.95834 A53 1.87688 -0.00002 -0.00019 0.00016 -0.00002 1.87685 A54 1.87341 -0.00005 -0.00026 0.00008 -0.00018 1.87323 A55 1.88021 0.00002 -0.00016 0.00030 0.00014 1.88034 A56 1.95269 0.00007 0.00039 -0.00008 0.00032 1.95300 A57 1.94222 0.00003 0.00015 -0.00004 0.00012 1.94234 A58 1.93428 -0.00008 0.00011 -0.00059 -0.00048 1.93380 A59 1.87550 -0.00005 -0.00028 0.00018 -0.00010 1.87540 A60 1.87958 0.00001 -0.00017 0.00029 0.00013 1.87971 A61 1.87624 0.00001 -0.00025 0.00027 0.00002 1.87626 A62 2.02654 0.00023 0.00075 -0.00018 0.00056 2.02711 A63 1.91730 0.00004 0.00035 0.00045 0.00080 1.91810 A64 1.87739 -0.00007 -0.00016 0.00004 -0.00013 1.87726 A65 1.88066 -0.00017 -0.00021 -0.00055 -0.00077 1.87989 A66 1.90915 -0.00007 -0.00014 -0.00017 -0.00031 1.90885 A67 1.84452 0.00002 -0.00072 0.00049 -0.00024 1.84429 A68 1.92134 0.00011 0.00034 0.00018 0.00052 1.92185 A69 1.95813 -0.00003 0.00020 -0.00042 -0.00022 1.95791 A70 1.94391 -0.00001 0.00019 -0.00041 -0.00022 1.94369 A71 1.87227 -0.00004 -0.00031 0.00014 -0.00017 1.87210 A72 1.88137 -0.00004 -0.00029 0.00020 -0.00009 1.88128 A73 1.88368 0.00003 -0.00018 0.00035 0.00018 1.88386 D1 -0.00657 -0.00002 -0.00017 -0.00071 -0.00088 -0.00745 D2 3.13715 -0.00002 -0.00015 -0.00053 -0.00068 3.13647 D3 3.11207 0.00002 0.00038 0.00015 0.00053 3.11260 D4 -0.02740 0.00002 0.00040 0.00033 0.00074 -0.02667 D5 0.00932 0.00002 0.00024 0.00072 0.00095 0.01027 D6 -3.13218 0.00002 0.00007 0.00138 0.00145 -3.13073 D7 -3.10893 -0.00001 -0.00032 -0.00012 -0.00045 -3.10938 D8 0.03276 -0.00001 -0.00049 0.00054 0.00004 0.03280 D9 2.13131 -0.00013 0.00004 -0.00071 -0.00067 2.13064 D10 0.04492 0.00000 0.00007 0.00098 0.00105 0.04597 D11 -2.04899 0.00007 0.00002 0.00164 0.00165 -2.04734 D12 -1.03486 -0.00009 0.00062 0.00018 0.00080 -1.03406 D13 -3.12125 0.00003 0.00066 0.00186 0.00252 -3.11872 D14 1.06802 0.00011 0.00060 0.00252 0.00313 1.07115 D15 -0.00157 0.00000 0.00000 0.00025 0.00025 -0.00132 D16 -3.14081 0.00001 0.00001 0.00028 0.00029 -3.14052 D17 3.13792 0.00001 -0.00002 0.00007 0.00005 3.13797 D18 -0.00132 0.00001 -0.00001 0.00010 0.00009 -0.00122 D19 0.00723 0.00001 0.00011 0.00024 0.00035 0.00758 D20 -3.13906 0.00000 0.00004 -0.00007 -0.00002 -3.13909 D21 -3.13674 0.00001 0.00010 0.00021 0.00031 -3.13643 D22 0.00016 0.00000 0.00003 -0.00010 -0.00007 0.00009 D23 -0.00449 -0.00001 -0.00004 -0.00022 -0.00027 -0.00475 D24 3.13352 -0.00001 -0.00008 -0.00050 -0.00057 3.13295 D25 -3.14142 0.00000 0.00003 0.00008 0.00011 -3.14131 D26 -0.00341 0.00000 -0.00001 -0.00019 -0.00020 -0.00361 D27 -0.00408 -0.00001 -0.00014 -0.00028 -0.00042 -0.00450 D28 3.13742 -0.00001 0.00001 -0.00088 -0.00086 3.13656 D29 3.14096 -0.00001 -0.00011 -0.00002 -0.00012 3.14083 D30 -0.00072 0.00000 0.00005 -0.00062 -0.00057 -0.00129 D31 0.12016 0.00001 -0.00002 0.00061 0.00059 0.12076 D32 -3.02134 0.00001 -0.00018 0.00123 0.00105 -3.02029 D33 -0.91721 0.00019 0.00641 0.00297 0.00938 -0.90783 D34 1.26456 0.00003 0.00618 0.00221 0.00839 1.27295 D35 -3.06229 0.00006 0.00558 0.00270 0.00828 -3.05400 D36 1.21893 0.00026 0.00690 0.00224 0.00914 1.22807 D37 -2.88248 0.00011 0.00667 0.00148 0.00814 -2.87433 D38 -0.92614 0.00014 0.00607 0.00197 0.00804 -0.91810 D39 -3.04579 0.00004 0.00628 0.00064 0.00692 -3.03887 D40 -0.86402 -0.00011 0.00605 -0.00012 0.00593 -0.85809 D41 1.09232 -0.00008 0.00546 0.00037 0.00582 1.09815 D42 1.09008 -0.00006 -0.00029 -0.00049 -0.00079 1.08930 D43 -1.03031 -0.00008 -0.00043 -0.00057 -0.00100 -1.03131 D44 -3.11269 -0.00006 -0.00032 -0.00058 -0.00090 -3.11359 D45 -1.05381 0.00005 -0.00020 -0.00006 -0.00026 -1.05407 D46 3.10899 0.00003 -0.00033 -0.00014 -0.00047 3.10851 D47 1.02661 0.00004 -0.00022 -0.00015 -0.00037 1.02624 D48 -3.07267 0.00002 0.00013 0.00011 0.00025 -3.07242 D49 1.09013 0.00000 0.00000 0.00003 0.00004 1.09016 D50 -0.99225 0.00001 0.00011 0.00002 0.00014 -0.99211 D51 1.04695 0.00002 -0.00108 -0.00248 -0.00356 1.04340 D52 -1.09194 0.00003 -0.00164 -0.00197 -0.00360 -1.09554 D53 -3.09152 0.00003 -0.00087 -0.00279 -0.00367 -3.09519 D54 -3.08867 0.00005 -0.00127 -0.00054 -0.00181 -3.09048 D55 1.05562 0.00007 -0.00183 -0.00003 -0.00186 1.05376 D56 -0.94396 0.00006 -0.00106 -0.00086 -0.00192 -0.94588 D57 -1.08499 -0.00014 -0.00176 -0.00246 -0.00423 -1.08921 D58 3.05930 -0.00012 -0.00232 -0.00195 -0.00427 3.05503 D59 1.05972 -0.00013 -0.00156 -0.00278 -0.00433 1.05539 D60 2.14037 -0.00004 -0.00267 0.00506 0.00240 2.14277 D61 -1.96126 0.00004 -0.00186 0.00529 0.00344 -1.95783 D62 0.10278 0.00006 -0.00204 0.00568 0.00364 0.10641 D63 -0.05895 -0.00010 -0.00290 0.00518 0.00228 -0.05667 D64 2.12260 -0.00002 -0.00209 0.00541 0.00332 2.12592 D65 -2.09655 0.00000 -0.00227 0.00579 0.00352 -2.09302 D66 -2.02587 -0.00002 -0.00198 0.00523 0.00326 -2.02261 D67 0.15569 0.00007 -0.00117 0.00546 0.00430 0.15998 D68 2.21973 0.00009 -0.00135 0.00585 0.00450 2.22422 D69 -3.00840 0.00008 0.00057 0.00221 0.00279 -3.00562 D70 1.12641 0.00002 0.00018 0.00194 0.00212 1.12853 D71 -0.87925 0.00007 0.00073 0.00169 0.00242 -0.87683 D72 1.10004 0.00001 -0.00022 0.00197 0.00175 1.10179 D73 -1.04834 -0.00004 -0.00061 0.00170 0.00109 -1.04725 D74 -3.05400 0.00000 -0.00006 0.00145 0.00139 -3.05261 D75 -0.95885 0.00000 0.00023 0.00147 0.00169 -0.95715 D76 -3.10722 -0.00005 -0.00017 0.00120 0.00103 -3.10619 D77 1.17030 -0.00001 0.00038 0.00095 0.00133 1.17164 D78 3.06140 -0.00001 -0.00048 -0.00173 -0.00221 3.05919 D79 0.96309 -0.00002 -0.00050 -0.00188 -0.00238 0.96071 D80 -1.12375 0.00000 -0.00035 -0.00182 -0.00216 -1.12591 D81 -1.05171 0.00000 0.00035 -0.00183 -0.00148 -1.05319 D82 3.13316 -0.00001 0.00033 -0.00198 -0.00165 3.13151 D83 1.04633 0.00001 0.00048 -0.00191 -0.00143 1.04490 D84 0.99644 -0.00001 -0.00033 -0.00165 -0.00198 0.99446 D85 -1.10187 -0.00003 -0.00035 -0.00180 -0.00215 -1.10402 D86 3.09448 -0.00001 -0.00020 -0.00174 -0.00193 3.09255 D87 3.07262 -0.00001 -0.00072 0.00071 -0.00001 3.07261 D88 0.98826 -0.00002 -0.00074 0.00067 -0.00007 0.98819 D89 -1.11744 -0.00001 -0.00069 0.00067 -0.00002 -1.11746 D90 -1.06904 0.00001 -0.00038 0.00083 0.00045 -1.06860 D91 3.12979 0.00001 -0.00040 0.00078 0.00038 3.13017 D92 1.02409 0.00001 -0.00035 0.00078 0.00043 1.02452 D93 0.94643 0.00000 -0.00090 0.00130 0.00041 0.94684 D94 -1.13792 0.00000 -0.00092 0.00126 0.00034 -1.13758 D95 3.03956 0.00000 -0.00087 0.00126 0.00039 3.03995 D96 -3.08446 -0.00003 0.00057 -0.00096 -0.00039 -3.08485 D97 1.11514 -0.00002 0.00061 -0.00098 -0.00038 1.11476 D98 -0.99863 -0.00002 0.00056 -0.00085 -0.00030 -0.99892 D99 -0.92642 0.00006 0.00140 -0.00094 0.00046 -0.92596 D100 -3.01001 0.00006 0.00143 -0.00096 0.00047 -3.00954 D101 1.15941 0.00006 0.00138 -0.00083 0.00055 1.15996 D102 1.07074 -0.00004 0.00036 -0.00075 -0.00038 1.07036 D103 -1.01284 -0.00004 0.00039 -0.00077 -0.00037 -1.01322 D104 -3.12662 -0.00004 0.00035 -0.00064 -0.00029 -3.12691 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.036698 0.001800 NO RMS Displacement 0.009686 0.001200 NO Predicted change in Energy=-9.303018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006818 0.016389 0.009661 2 6 0 0.002454 1.422493 0.024587 3 6 0 1.167553 2.187916 0.032262 4 6 0 2.406870 1.551538 0.026634 5 6 0 2.458444 0.163550 0.004269 6 6 0 1.283606 -0.596084 -0.006831 7 8 0 1.493141 -1.952911 -0.035152 8 6 0 -1.313904 -0.791765 0.039970 9 6 0 -1.454623 -1.745523 -1.195434 10 6 0 -2.547734 0.135890 0.019987 11 6 0 -1.261365 -1.102177 -2.598171 12 6 0 -0.131658 -1.814139 -3.374378 13 6 0 0.270045 -1.144938 -4.692157 14 6 0 -2.579716 -1.086867 -3.389670 15 6 0 -1.393574 -1.664980 1.335169 16 6 0 -1.345336 -0.905764 2.665433 17 1 0 -0.945351 1.945941 0.032709 18 1 0 1.100636 3.271323 0.044799 19 1 0 3.327340 2.127795 0.034764 20 1 0 3.403055 -0.370359 -0.008805 21 1 0 0.653514 -2.410434 -0.151035 22 1 0 -0.773504 -2.603432 -1.105302 23 1 0 -2.451543 -2.199415 -1.129949 24 1 0 -2.597063 0.730996 -0.896131 25 1 0 -2.565309 0.825838 0.866521 26 1 0 -3.456698 -0.472028 0.071290 27 1 0 -0.941558 -0.061456 -2.453051 28 1 0 -0.437211 -2.853006 -3.568773 29 1 0 0.750681 -1.873538 -2.725783 30 1 0 1.119092 -1.664177 -5.148269 31 1 0 0.568740 -0.102982 -4.529658 32 1 0 -0.544725 -1.148109 -5.422834 33 1 0 -2.476366 -0.562786 -4.344471 34 1 0 -3.375701 -0.589189 -2.826425 35 1 0 -2.916898 -2.108574 -3.604748 36 1 0 -0.579690 -2.399463 1.340666 37 1 0 -2.321147 -2.250503 1.283435 38 1 0 -1.349459 -1.611637 3.502096 39 1 0 -2.206854 -0.243953 2.794755 40 1 0 -0.439101 -0.298481 2.745020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406190 0.000000 3 C 2.462386 1.394054 0.000000 4 C 2.849073 2.407877 1.393167 0.000000 5 C 2.456044 2.759934 2.401092 1.389126 0.000000 6 C 1.416185 2.391023 2.786693 2.423865 1.399075 7 O 2.467652 3.690401 4.154154 3.622137 2.326536 8 C 1.548657 2.576038 3.877652 4.397203 3.891594 9 C 2.586967 3.694300 4.884157 5.222565 4.516186 10 C 2.557367 2.856367 4.244329 5.152883 5.006279 11 C 3.108097 3.853577 4.862462 5.233330 4.712933 12 C 3.849900 4.695395 5.413833 5.416528 4.694159 13 C 4.850264 5.376893 5.850946 5.839862 5.343935 14 C 4.411665 4.962020 6.039524 6.595328 6.202050 15 C 2.558334 3.633044 4.806428 5.147973 4.466862 16 C 3.119586 3.769799 4.776930 5.203906 4.763818 17 H 2.151820 1.082773 2.126715 3.375348 3.842336 18 H 3.433987 2.150485 1.085543 2.159684 3.391686 19 H 3.935039 3.398885 2.160625 1.086004 2.148062 20 H 3.418236 3.844414 3.397636 2.165024 1.085137 21 H 2.516646 3.891792 4.630622 4.336247 3.147584 22 H 2.952204 4.252861 5.293276 5.353487 4.396911 23 H 3.500291 4.524740 5.804935 6.245919 5.565790 24 H 2.848038 2.843128 4.142084 5.154039 5.166320 25 H 2.829356 2.767356 4.060235 5.094567 5.140058 26 H 3.498328 3.944253 5.334841 6.203083 5.949568 27 H 2.640156 3.038413 3.960405 4.467947 4.201078 28 H 4.608229 5.602270 6.399501 6.357338 5.500096 29 H 3.407023 4.357545 4.927069 4.695732 3.810428 30 H 5.537662 6.126406 6.455918 6.227263 5.628774 31 H 4.575524 4.836208 5.139835 5.184202 4.919199 32 H 5.583212 6.048289 6.619595 6.759933 6.339788 33 H 5.045802 5.401348 6.324580 6.886430 6.617511 34 H 4.455507 4.856652 6.043639 6.794173 6.528146 35 H 5.111510 5.844923 6.954884 7.411198 6.861622 36 H 2.819913 4.083907 5.080239 5.124122 4.193477 37 H 3.490090 4.524900 5.782390 6.195903 5.505307 38 H 4.084980 4.809020 5.728150 6.016188 5.466828 39 H 3.567195 3.915599 4.993194 5.672102 5.451411 40 H 2.789297 3.249227 4.015292 4.348764 4.015091 6 7 8 9 10 6 C 0.000000 7 O 1.373202 0.000000 8 C 2.605290 3.038651 0.000000 9 C 3.198731 3.174677 1.567061 0.000000 10 C 3.900727 4.549153 1.543787 2.492360 0.000000 11 C 3.667158 3.857476 2.656860 1.555286 3.168959 12 C 3.850584 3.716134 3.755093 2.550047 4.600190 13 C 4.825020 4.882261 5.002664 3.944902 5.637792 14 C 5.158461 5.347054 3.667669 2.552319 3.622418 15 C 3.179748 3.208396 1.564095 2.532620 2.510960 16 C 3.761413 4.055444 2.628125 3.952649 3.086938 17 H 3.381080 4.599118 2.762411 3.923596 2.417454 18 H 3.872077 5.239567 4.726384 5.765091 4.810631 19 H 3.405599 4.474521 5.483156 6.275600 6.203580 20 H 2.131437 2.480511 4.735997 5.186154 5.972354 21 H 1.926052 0.963187 2.554859 2.444814 4.094020 22 H 3.076976 2.589609 2.210389 1.099115 3.452253 23 H 4.217036 4.101204 2.155090 1.097340 2.604852 24 H 4.196616 4.967334 2.200359 2.743702 1.093552 25 H 4.195087 5.000547 2.205865 3.478100 1.092226 26 H 4.742570 5.167712 2.166745 2.689738 1.094720 27 H 3.349801 3.918111 2.624337 2.163543 2.955446 28 H 4.554375 4.125883 4.247391 2.809694 5.125134 29 H 3.050999 2.792318 3.616923 2.687326 4.738839 30 H 5.253786 5.134905 5.796412 4.717577 6.587619 31 H 4.605448 4.947458 4.990017 4.231901 5.519850 32 H 5.742875 5.816160 5.528186 4.365286 5.940117 33 H 5.740524 6.021600 4.541704 3.515574 4.420603 34 H 5.446035 5.775514 3.536703 2.772685 3.051775 35 H 5.733835 5.675798 4.193751 2.841628 4.279322 36 H 2.922292 2.527629 2.194442 2.761331 3.470649 37 H 4.170867 4.046731 2.165333 2.674073 2.709707 38 H 4.502993 4.550710 3.558057 4.700614 4.076125 39 H 4.489565 4.961741 2.947253 4.329224 2.821315 40 H 3.260210 3.768296 2.885464 4.318842 3.472869 11 12 13 14 15 11 C 0.000000 12 C 1.544548 0.000000 13 C 2.594576 1.531580 0.000000 14 C 1.537776 2.553850 3.133845 0.000000 15 C 3.975599 4.877962 6.274291 4.905634 0.000000 16 C 5.267936 6.227156 7.536629 6.182294 1.532429 17 H 4.038863 5.138924 5.775386 4.856105 3.864720 18 H 5.629550 6.250699 6.529318 6.658407 5.679193 19 H 6.198490 6.255059 6.511652 7.546795 6.193806 20 H 5.384904 5.089771 5.687662 6.909210 5.146840 21 H 3.371465 3.370756 4.729726 4.763860 2.637247 22 H 2.172656 2.486695 4.010202 3.283399 2.687206 23 H 2.185436 3.250810 4.605245 2.522009 2.735274 24 H 2.835763 4.324077 5.113634 3.085882 3.488235 25 H 4.173919 5.556740 6.543859 4.666241 2.792269 26 H 3.513203 4.972905 6.085380 3.622895 2.697593 27 H 1.098379 2.139318 2.766859 2.147623 4.138383 28 H 2.164879 1.100180 2.163260 2.782382 5.135628 29 H 2.158614 1.096688 2.151393 3.485849 4.597027 30 H 3.533472 2.175673 1.094773 4.136078 6.953306 31 H 2.842239 2.180204 1.096038 3.490040 6.378614 32 H 2.914516 2.193261 1.094417 2.877272 6.830688 33 H 2.194706 2.829245 2.828880 1.094070 5.886050 34 H 2.187618 3.510637 4.132950 1.094769 4.733393 35 H 2.183305 2.810218 3.502522 1.097195 5.188455 36 H 4.202626 4.772313 6.220195 5.300858 1.096313 37 H 4.184335 5.165220 6.606380 4.822740 1.098137 38 H 6.122137 6.986411 8.365786 7.020353 2.168033 39 H 5.542035 6.695530 7.937295 6.252731 2.193430 40 H 5.465504 6.311796 7.518708 6.545090 2.183122 16 17 18 19 20 16 C 0.000000 17 H 3.901723 0.000000 18 H 5.504413 2.437795 0.000000 19 H 6.160909 4.276559 2.503191 0.000000 20 H 5.475895 4.927028 4.308811 2.499682 0.000000 21 H 3.767217 4.644150 5.702686 5.270616 3.426676 22 H 4.174627 4.692696 6.272788 6.364054 4.861334 23 H 4.159585 4.561181 6.627744 7.312783 6.235281 24 H 4.114673 2.250997 4.583840 6.157610 6.164556 25 H 2.779004 2.138724 4.482720 6.091817 6.149671 26 H 3.372767 3.486392 5.897684 7.265232 6.860975 27 H 5.203342 3.195099 4.638666 5.404214 4.994539 28 H 6.594070 6.021526 7.275320 7.208724 5.795218 29 H 5.864732 5.007417 5.853903 5.501859 4.083699 30 H 8.228155 6.643599 7.164318 6.791115 5.771008 31 H 7.488490 5.225491 5.709159 5.781020 5.342560 32 H 8.131406 6.284632 7.220360 7.450491 6.745485 33 H 7.108841 5.272327 6.838204 7.752415 7.307710 34 H 5.863711 4.528591 6.571535 7.778121 7.344277 35 H 6.575084 5.792857 7.642190 8.377552 7.476229 36 H 2.138307 4.552691 6.054798 6.120975 4.669110 37 H 2.161122 4.589910 6.613122 7.254936 6.162088 38 H 1.094659 4.985610 6.465227 6.919407 6.037681 39 H 1.094044 3.743785 5.555081 6.623447 6.272720 40 H 1.093795 3.556733 4.733444 5.236257 4.727673 21 22 23 24 25 21 H 0.000000 22 H 1.727499 0.000000 23 H 3.262541 1.726166 0.000000 24 H 4.581484 3.806248 2.943324 0.000000 25 H 4.676505 4.342642 3.626430 1.765487 0.000000 26 H 4.549801 3.623090 2.331776 1.766958 1.763922 27 H 3.655301 2.882067 2.932835 2.406798 3.800449 28 H 3.614759 2.498814 3.229949 4.965183 6.142843 29 H 2.631924 2.341334 3.592648 4.619374 5.584538 30 H 5.074053 4.561766 5.402112 6.134113 7.480153 31 H 4.950138 4.447481 5.007511 4.890843 6.309019 32 H 5.551676 4.561950 4.813529 5.313583 6.894578 33 H 5.549312 4.190011 3.607260 3.685036 5.393573 34 H 5.168096 3.713606 2.514941 2.464793 4.036940 35 H 4.976655 3.329602 2.519809 3.937266 5.359723 36 H 1.935480 2.462098 3.106089 4.344286 3.817075 37 H 3.306341 2.868070 2.417444 3.703508 3.114050 38 H 4.242092 4.747999 4.797490 5.137007 3.790228 39 H 4.642524 4.778293 4.391698 3.837372 2.234061 40 H 3.747171 4.499956 4.762232 4.355984 3.051821 26 27 28 29 30 26 H 0.000000 27 H 3.587032 0.000000 28 H 5.294942 3.048270 0.000000 29 H 5.243080 2.494333 1.755300 0.000000 30 H 7.042931 3.752225 2.515990 2.459268 0.000000 31 H 6.124465 2.568078 3.081862 2.534154 1.767172 32 H 6.254764 3.187147 2.521066 3.078702 1.763519 33 H 4.524183 2.486854 3.163063 3.840841 3.845319 34 H 2.901213 2.518524 3.782944 4.322813 5.172014 35 H 4.059916 3.069050 2.589270 3.778751 4.343865 36 H 3.688292 4.470963 4.932402 4.310741 6.747799 37 H 2.433464 4.544945 5.239862 5.064787 7.317503 38 H 4.184447 6.167107 7.236738 6.577663 8.995850 39 H 3.005227 5.401273 7.101640 6.471391 8.727577 40 H 4.035449 5.227675 6.810990 5.816019 8.160705 31 32 33 34 35 31 H 0.000000 32 H 1.769141 0.000000 33 H 3.085188 2.288385 0.000000 34 H 4.323889 3.881772 1.764643 0.000000 35 H 4.126443 3.139289 1.769384 1.767715 0.000000 36 H 6.407295 6.878375 6.268297 5.334737 5.477616 37 H 6.837789 7.024599 5.877569 4.556644 4.926398 38 H 8.394320 8.973117 7.996163 6.723186 7.294590 39 H 7.833954 8.432612 7.151423 5.751787 6.703329 40 H 7.346762 8.212604 7.381138 6.304691 7.052338 36 37 38 39 40 36 H 0.000000 37 H 1.748753 0.000000 38 H 2.425901 2.504952 0.000000 39 H 3.067289 2.514636 1.762389 0.000000 40 H 2.531027 3.080376 1.768133 1.769293 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 -0.948712 -0.104972 0.234263 2 6 0 -1.413138 -0.536994 1.489266 3 6 0 -2.026234 -1.772694 1.690625 4 6 0 -2.199323 -2.636913 0.611700 5 6 0 -1.748654 -2.254075 -0.645282 6 6 0 -1.131346 -1.013249 -0.836838 7 8 0 -0.734174 -0.777985 -2.130125 8 6 0 -0.307783 1.293026 0.052191 9 6 0 1.148253 1.208352 -0.520931 10 6 0 -0.207185 2.050544 1.393581 11 6 0 2.137002 0.267232 0.224442 12 6 0 2.711765 -0.794286 -0.739121 13 6 0 3.551761 -1.887410 -0.071869 14 6 0 3.247769 1.068519 0.923650 15 6 0 -1.161418 2.165101 -0.926169 16 6 0 -2.611189 2.428924 -0.505573 17 1 0 -1.296007 0.113952 2.346557 18 1 0 -2.365368 -2.050690 2.683657 19 1 0 -2.676386 -3.603374 0.744997 20 1 0 -1.857001 -2.901022 -1.509713 21 1 0 -0.223851 0.037851 -2.171498 22 1 0 1.133189 0.931177 -1.584416 23 1 0 1.543678 2.231956 -0.526529 24 1 0 0.436506 1.531343 2.109086 25 1 0 -1.181397 2.194804 1.865871 26 1 0 0.223317 3.041388 1.216642 27 1 0 1.573464 -0.274518 0.996042 28 1 0 3.314405 -0.285473 -1.506148 29 1 0 1.877788 -1.266536 -1.272213 30 1 0 3.864738 -2.638173 -0.804622 31 1 0 2.978793 -2.404355 0.706446 32 1 0 4.458458 -1.486944 0.392110 33 1 0 3.901765 0.425005 1.519608 34 1 0 2.829451 1.824381 1.596110 35 1 0 3.873170 1.590587 0.188698 36 1 0 -1.181464 1.700787 -1.919100 37 1 0 -0.640154 3.122737 -1.057022 38 1 0 -3.131615 2.996256 -1.283756 39 1 0 -2.673708 3.011997 0.418034 40 1 0 -3.157790 1.494119 -0.351452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5940462 0.4387847 0.3409311 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 1181.2365539486 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) = -661.312201003 A.U. after 9 cycles Convg = 0.7446D-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 0.000009380 -0.000176525 0.000000461 2 6 0.000013594 0.000116921 0.000034955 3 6 -0.000044205 0.000057401 -0.000003406 4 6 0.000094051 0.000024665 0.000002400 5 6 0.000064803 0.000049961 0.000016093 6 6 0.000009736 0.000093844 -0.000040356 7 8 -0.000177914 -0.000117556 0.000051729 8 6 -0.000103053 0.000002658 0.000000253 9 6 0.000097729 0.000031488 0.000046605 10 6 -0.000081083 0.000092918 0.000013400 11 6 -0.000063832 -0.000057311 0.000010162 12 6 -0.000020919 0.000015535 -0.000043709 13 6 0.000028704 -0.000022026 -0.000011550 14 6 -0.000010545 0.000058979 -0.000032693 15 6 0.000105501 0.000027797 -0.000044587 16 6 -0.000006216 0.000000819 0.000042388 17 1 0.000042809 0.000024770 -0.000003876 18 1 0.000000160 0.000016859 -0.000002697 19 1 0.000017173 0.000011506 0.000005629 20 1 -0.000002957 -0.000022874 0.000001025 21 1 -0.000074393 -0.000104265 0.000010569 22 1 0.000023191 -0.000047569 0.000061065 23 1 0.000010180 -0.000049035 -0.000004405 24 1 -0.000024604 0.000030404 0.000043239 25 1 -0.000065437 0.000013803 -0.000026993 26 1 -0.000006132 0.000028469 -0.000000993 27 1 0.000022932 0.000004015 -0.000022665 28 1 0.000020074 -0.000017582 0.000016230 29 1 0.000037771 0.000004337 0.000008234 30 1 0.000004336 -0.000000065 -0.000024188 31 1 0.000008940 -0.000003405 0.000001148 32 1 0.000000578 -0.000000447 -0.000013522 33 1 -0.000009467 0.000006563 -0.000015807 34 1 -0.000000536 -0.000031169 -0.000052200 35 1 0.000002693 -0.000011376 -0.000007367 36 1 0.000075452 -0.000073353 -0.000066451 37 1 0.000011434 -0.000014247 -0.000017510 38 1 -0.000010225 0.000019041 0.000017512 39 1 0.000003180 0.000011171 0.000033602 40 1 -0.000002884 0.000004883 0.000018273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177914 RMS 0.000046841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511125 RMS 0.000079366 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 3 2 5 4 6 7 8 Trust test= 4.48D-01 RLast= 3.01D-02 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00227 0.00237 0.00292 0.00303 0.00370 Eigenvalues --- 0.00432 0.00447 0.00523 0.01018 0.01401 Eigenvalues --- 0.02051 0.02139 0.02164 0.02168 0.02213 Eigenvalues --- 0.02222 0.02237 0.02257 0.02979 0.03161 Eigenvalues --- 0.03305 0.03380 0.03867 0.04542 0.04681 Eigenvalues --- 0.04763 0.04771 0.04852 0.05260 0.05351 Eigenvalues --- 0.05389 0.05430 0.05439 0.05441 0.05528 Eigenvalues --- 0.05593 0.05625 0.05642 0.06633 0.08752 Eigenvalues --- 0.09069 0.09107 0.12493 0.12632 0.13210 Eigenvalues --- 0.14515 0.15203 0.15833 0.15993 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 --- 0.16011 0.16054 0.16103 0.16761 0.16890 Eigenvalues --- 0.19620 0.21690 0.21983 0.22021 0.22352 Eigenvalues --- 0.22970 0.23671 0.25061 0.27234 0.27571 Eigenvalues --- 0.27949 0.28584 0.28899 0.29286 0.29748 Eigenvalues --- 0.29944 0.31525 0.33298 0.33775 0.33908 Eigenvalues --- 0.33973 0.34022 0.34076 0.34153 0.34252 Eigenvalues --- 0.34344 0.34380 0.34405 0.34411 0.34463 Eigenvalues --- 0.34470 0.34492 0.34508 0.34515 0.34547 Eigenvalues --- 0.34711 0.35412 0.35475 0.35501 0.35755 Eigenvalues --- 0.36712 0.42068 0.44649 0.45999 0.46833 Eigenvalues --- 0.47700 0.48250 0.50974 0.564201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.89972153D-06. Quartic linear search produced a step of -0.34959. Iteration 1 RMS(Cart)= 0.00757736 RMS(Int)= 0.00002182 Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65731 0.00017 0.00002 0.00016 0.00018 2.65749 R2 2.67620 -0.00017 -0.00007 -0.00006 -0.00014 2.67607 R3 2.92654 -0.00005 -0.00025 0.00030 0.00005 2.92659 R4 2.63438 0.00007 0.00020 -0.00024 -0.00004 2.63434 R5 2.04615 -0.00002 0.00013 -0.00024 -0.00011 2.04604 R6 2.63270 0.00013 0.00032 -0.00037 -0.00005 2.63265 R7 2.05138 0.00002 0.00006 -0.00007 -0.00001 2.05137 R8 2.62507 0.00010 0.00022 -0.00026 -0.00003 2.62504 R9 2.05225 0.00002 0.00007 -0.00007 -0.00001 2.05224 R10 2.64387 0.00012 0.00014 -0.00009 0.00005 2.64392 R11 2.05061 0.00001 0.00007 -0.00011 -0.00003 2.05058 R12 2.59498 0.00018 0.00018 -0.00018 0.00000 2.59497 R13 1.82016 0.00011 0.00021 -0.00025 -0.00004 1.82012 R14 2.96132 0.00012 0.00024 -0.00023 0.00001 2.96133 R15 2.91734 0.00023 0.00037 -0.00017 0.00020 2.91753 R16 2.95571 0.00001 0.00008 -0.00012 -0.00003 2.95568 R17 2.93906 0.00016 0.00029 -0.00021 0.00008 2.93914 R18 2.07703 0.00006 0.00018 -0.00020 -0.00002 2.07701 R19 2.07367 0.00001 0.00004 -0.00003 0.00001 2.07368 R20 2.06651 -0.00002 0.00013 -0.00024 -0.00012 2.06640 R21 2.06401 -0.00001 0.00014 -0.00024 -0.00010 2.06390 R22 2.06872 -0.00001 0.00004 -0.00007 -0.00003 2.06869 R23 2.91877 0.00008 0.00030 -0.00035 -0.00005 2.91872 R24 2.90597 0.00007 0.00027 -0.00032 -0.00005 2.90592 R25 2.07564 0.00001 0.00008 -0.00010 -0.00002 2.07561 R26 2.89427 0.00005 0.00023 -0.00029 -0.00007 2.89420 R27 2.07904 0.00001 0.00013 -0.00019 -0.00006 2.07897 R28 2.07244 0.00003 0.00004 -0.00001 0.00004 2.07248 R29 2.06882 0.00001 0.00009 -0.00013 -0.00004 2.06878 R30 2.07121 0.00000 0.00011 -0.00018 -0.00007 2.07115 R31 2.06815 0.00001 0.00012 -0.00017 -0.00005 2.06809 R32 2.06749 0.00001 0.00010 -0.00014 -0.00004 2.06745 R33 2.06881 -0.00004 0.00011 -0.00024 -0.00013 2.06869 R34 2.07340 0.00001 0.00012 -0.00018 -0.00006 2.07334 R35 2.89587 0.00011 0.00025 -0.00022 0.00003 2.89590 R36 2.07173 0.00011 0.00018 -0.00012 0.00006 2.07179 R37 2.07518 0.00000 0.00009 -0.00015 -0.00006 2.07512 R38 2.06861 0.00000 0.00009 -0.00014 -0.00005 2.06855 R39 2.06744 0.00000 0.00014 -0.00022 -0.00008 2.06736 R40 2.06697 0.00000 0.00010 -0.00015 -0.00006 2.06692 A1 2.02125 0.00005 0.00036 -0.00050 -0.00013 2.02112 A2 2.11642 0.00047 0.00024 0.00061 0.00085 2.11728 A3 2.14530 -0.00051 -0.00061 -0.00011 -0.00072 2.14457 A4 2.14897 -0.00005 -0.00025 0.00030 0.00005 2.14902 A5 2.07853 0.00006 0.00001 0.00016 0.00017 2.07871 A6 2.05568 -0.00002 0.00023 -0.00046 -0.00022 2.05546 A7 2.08592 0.00000 -0.00001 0.00004 0.00003 2.08595 A8 2.09039 0.00000 -0.00005 0.00006 0.00001 2.09040 A9 2.10688 0.00000 0.00006 -0.00010 -0.00004 2.10684 A10 2.08232 -0.00002 0.00008 -0.00014 -0.00006 2.08226 A11 2.10780 0.00000 0.00001 -0.00004 -0.00002 2.10778 A12 2.09306 0.00002 -0.00009 0.00017 0.00008 2.09314 A13 2.10768 -0.00002 -0.00011 0.00013 0.00003 2.10771 A14 2.12249 0.00003 0.00009 -0.00006 0.00002 2.12251 A15 2.05301 0.00000 0.00002 -0.00007 -0.00005 2.05296 A16 2.12018 0.00004 -0.00008 0.00016 0.00008 2.12026 A17 2.17139 -0.00033 -0.00037 -0.00008 -0.00045 2.17094 A18 1.99162 0.00029 0.00045 -0.00008 0.00037 1.99199 A19 1.91645 0.00010 -0.00020 0.00073 0.00053 1.91698 A20 1.95925 -0.00006 -0.00007 -0.00073 -0.00081 1.95845 A21 1.94740 0.00009 -0.00024 0.00139 0.00115 1.94855 A22 1.92942 -0.00010 -0.00046 -0.00021 -0.00067 1.92875 A23 1.85850 0.00008 0.00064 -0.00002 0.00062 1.85912 A24 1.88437 -0.00008 -0.00035 -0.00028 -0.00063 1.88374 A25 1.88124 0.00007 0.00054 -0.00016 0.00038 1.88162 A26 2.03545 0.00022 0.00001 0.00051 0.00053 2.03598 A27 1.93346 -0.00014 -0.00032 -0.00013 -0.00045 1.93301 A28 1.86114 -0.00002 -0.00008 0.00045 0.00037 1.86151 A29 1.89635 -0.00002 0.00045 -0.00096 -0.00051 1.89583 A30 1.91538 -0.00007 -0.00025 0.00060 0.00035 1.91574 A31 1.80826 0.00001 0.00020 -0.00055 -0.00036 1.80790 A32 1.95401 0.00005 0.00002 0.00021 0.00022 1.95423 A33 1.96320 0.00008 -0.00001 0.00028 0.00027 1.96346 A34 1.90637 0.00001 -0.00004 0.00008 0.00003 1.90641 A35 1.88053 -0.00007 -0.00006 -0.00012 -0.00018 1.88035 A36 1.87969 -0.00003 0.00005 -0.00018 -0.00013 1.87956 A37 1.87665 -0.00005 0.00006 -0.00031 -0.00025 1.87640 A38 1.93207 0.00002 0.00001 0.00002 0.00003 1.93210 A39 1.94100 0.00006 -0.00018 0.00057 0.00039 1.94140 A40 1.88489 -0.00001 0.00018 -0.00021 -0.00002 1.88487 A41 1.95301 -0.00007 -0.00019 0.00011 -0.00007 1.95294 A42 1.86522 0.00000 0.00026 -0.00069 -0.00042 1.86480 A43 1.88408 0.00001 -0.00007 0.00013 0.00007 1.88415 A44 2.00735 0.00003 -0.00022 0.00047 0.00024 2.00760 A45 1.89750 0.00000 0.00005 -0.00007 -0.00001 1.89749 A46 1.89253 0.00000 0.00016 -0.00024 -0.00008 1.89245 A47 1.91070 -0.00001 -0.00009 0.00012 0.00003 1.91073 A48 1.89811 -0.00002 0.00012 -0.00023 -0.00011 1.89800 A49 1.85126 0.00000 -0.00001 -0.00009 -0.00009 1.85117 A50 1.93333 0.00003 -0.00013 0.00035 0.00022 1.93355 A51 1.93830 -0.00001 0.00008 -0.00015 -0.00007 1.93824 A52 1.95834 0.00001 0.00003 -0.00002 0.00001 1.95835 A53 1.87685 -0.00001 0.00001 -0.00005 -0.00004 1.87681 A54 1.87323 -0.00002 0.00006 -0.00018 -0.00012 1.87311 A55 1.88034 0.00000 -0.00005 0.00004 -0.00001 1.88033 A56 1.95300 0.00001 -0.00011 0.00024 0.00013 1.95314 A57 1.94234 0.00006 -0.00004 0.00030 0.00026 1.94259 A58 1.93380 -0.00002 0.00017 -0.00035 -0.00018 1.93363 A59 1.87540 -0.00003 0.00003 -0.00012 -0.00009 1.87531 A60 1.87971 0.00000 -0.00004 -0.00001 -0.00005 1.87966 A61 1.87626 -0.00002 -0.00001 -0.00008 -0.00009 1.87617 A62 2.02711 0.00012 -0.00020 0.00068 0.00049 2.02759 A63 1.91810 -0.00009 -0.00028 0.00009 -0.00019 1.91791 A64 1.87726 -0.00004 0.00004 -0.00012 -0.00007 1.87719 A65 1.87989 0.00000 0.00027 -0.00037 -0.00010 1.87979 A66 1.90885 -0.00002 0.00011 -0.00004 0.00006 1.90891 A67 1.84429 0.00001 0.00008 -0.00033 -0.00025 1.84404 A68 1.92185 0.00002 -0.00018 0.00035 0.00017 1.92202 A69 1.95791 0.00004 0.00008 0.00004 0.00012 1.95803 A70 1.94369 0.00001 0.00008 -0.00006 0.00002 1.94371 A71 1.87210 -0.00003 0.00006 -0.00023 -0.00017 1.87192 A72 1.88128 -0.00002 0.00003 -0.00016 -0.00013 1.88115 A73 1.88386 -0.00002 -0.00006 0.00004 -0.00003 1.88383 D1 -0.00745 0.00002 0.00031 -0.00009 0.00022 -0.00723 D2 3.13647 0.00001 0.00024 -0.00017 0.00006 3.13653 D3 3.11260 0.00000 -0.00019 0.00029 0.00011 3.11271 D4 -0.02667 -0.00001 -0.00026 0.00021 -0.00005 -0.02672 D5 0.01027 -0.00001 -0.00033 0.00022 -0.00011 0.01016 D6 -3.13073 -0.00005 -0.00051 -0.00030 -0.00080 -3.13153 D7 -3.10938 0.00000 0.00016 -0.00018 -0.00002 -3.10940 D8 0.03280 -0.00004 -0.00002 -0.00069 -0.00071 0.03209 D9 2.13064 0.00010 0.00023 -0.00191 -0.00168 2.12896 D10 0.04597 -0.00003 -0.00037 -0.00235 -0.00272 0.04326 D11 -2.04734 -0.00011 -0.00058 -0.00292 -0.00350 -2.05083 D12 -1.03406 0.00008 -0.00028 -0.00151 -0.00179 -1.03585 D13 -3.11872 -0.00004 -0.00088 -0.00195 -0.00283 -3.12155 D14 1.07115 -0.00012 -0.00109 -0.00252 -0.00361 1.06754 D15 -0.00132 -0.00001 -0.00009 -0.00008 -0.00017 -0.00149 D16 -3.14052 -0.00001 -0.00010 -0.00001 -0.00011 -3.14063 D17 3.13797 0.00000 -0.00002 0.00000 -0.00001 3.13796 D18 -0.00122 0.00000 -0.00003 0.00008 0.00004 -0.00118 D19 0.00758 0.00000 -0.00012 0.00013 0.00000 0.00759 D20 -3.13909 0.00001 0.00001 0.00011 0.00012 -3.13897 D21 -3.13643 -0.00001 -0.00011 0.00005 -0.00005 -3.13648 D22 0.00009 0.00000 0.00002 0.00003 0.00006 0.00014 D23 -0.00475 0.00001 0.00009 0.00000 0.00010 -0.00466 D24 3.13295 0.00001 0.00020 -0.00004 0.00017 3.13311 D25 -3.14131 0.00000 -0.00004 0.00002 -0.00001 -3.14133 D26 -0.00361 0.00000 0.00007 -0.00002 0.00005 -0.00356 D27 -0.00450 0.00000 0.00015 -0.00019 -0.00004 -0.00454 D28 3.13656 0.00003 0.00030 0.00028 0.00058 3.13714 D29 3.14083 0.00000 0.00004 -0.00015 -0.00011 3.14073 D30 -0.00129 0.00003 0.00020 0.00032 0.00052 -0.00078 D31 0.12076 0.00000 -0.00021 0.00026 0.00006 0.12081 D32 -3.02029 -0.00003 -0.00037 -0.00022 -0.00059 -3.02088 D33 -0.90783 -0.00011 -0.00328 0.00011 -0.00317 -0.91100 D34 1.27295 -0.00009 -0.00293 -0.00092 -0.00385 1.26910 D35 -3.05400 -0.00015 -0.00290 -0.00139 -0.00429 -3.05829 D36 1.22807 0.00001 -0.00319 0.00137 -0.00182 1.22625 D37 -2.87433 0.00003 -0.00285 0.00034 -0.00250 -2.87684 D38 -0.91810 -0.00003 -0.00281 -0.00013 -0.00294 -0.92103 D39 -3.03887 0.00010 -0.00242 0.00104 -0.00138 -3.04025 D40 -0.85809 0.00012 -0.00207 0.00001 -0.00206 -0.86015 D41 1.09815 0.00006 -0.00204 -0.00046 -0.00250 1.09565 D42 1.08930 0.00001 0.00028 -0.00142 -0.00115 1.08815 D43 -1.03131 0.00001 0.00035 -0.00162 -0.00127 -1.03258 D44 -3.11359 0.00001 0.00031 -0.00147 -0.00115 -3.11474 D45 -1.05407 -0.00002 0.00009 -0.00135 -0.00126 -1.05533 D46 3.10851 -0.00003 0.00017 -0.00154 -0.00138 3.10713 D47 1.02624 -0.00002 0.00013 -0.00139 -0.00126 1.02497 D48 -3.07242 -0.00001 -0.00009 -0.00094 -0.00102 -3.07344 D49 1.09016 -0.00002 -0.00001 -0.00113 -0.00114 1.08902 D50 -0.99211 -0.00001 -0.00005 -0.00098 -0.00103 -0.99314 D51 1.04340 0.00009 0.00124 0.00011 0.00135 1.04475 D52 -1.09554 0.00006 0.00126 0.00003 0.00129 -1.09426 D53 -3.09519 0.00012 0.00128 0.00043 0.00172 -3.09347 D54 -3.09048 -0.00010 0.00063 -0.00112 -0.00049 -3.09097 D55 1.05376 -0.00012 0.00065 -0.00120 -0.00055 1.05321 D56 -0.94588 -0.00007 0.00067 -0.00079 -0.00012 -0.94601 D57 -1.08921 -0.00001 0.00148 -0.00136 0.00011 -1.08910 D58 3.05503 -0.00003 0.00149 -0.00145 0.00005 3.05508 D59 1.05539 0.00002 0.00152 -0.00104 0.00048 1.05586 D60 2.14277 -0.00005 -0.00084 -0.00739 -0.00822 2.13454 D61 -1.95783 -0.00008 -0.00120 -0.00681 -0.00801 -1.96584 D62 0.10641 -0.00004 -0.00127 -0.00645 -0.00772 0.09870 D63 -0.05667 -0.00001 -0.00080 -0.00678 -0.00758 -0.06425 D64 2.12592 -0.00004 -0.00116 -0.00620 -0.00736 2.11856 D65 -2.09302 0.00000 -0.00123 -0.00584 -0.00707 -2.10009 D66 -2.02261 0.00003 -0.00114 -0.00593 -0.00707 -2.02968 D67 0.15998 -0.00001 -0.00150 -0.00535 -0.00685 0.15313 D68 2.22422 0.00003 -0.00157 -0.00499 -0.00656 2.21767 D69 -3.00562 0.00001 -0.00097 -0.00147 -0.00244 -3.00806 D70 1.12853 0.00000 -0.00074 -0.00190 -0.00264 1.12589 D71 -0.87683 0.00001 -0.00085 -0.00164 -0.00248 -0.87931 D72 1.10179 -0.00003 -0.00061 -0.00231 -0.00292 1.09886 D73 -1.04725 -0.00004 -0.00038 -0.00275 -0.00313 -1.05037 D74 -3.05261 -0.00003 -0.00049 -0.00248 -0.00297 -3.05557 D75 -0.95715 0.00000 -0.00059 -0.00211 -0.00270 -0.95986 D76 -3.10619 0.00000 -0.00036 -0.00254 -0.00290 -3.10909 D77 1.17164 0.00000 -0.00047 -0.00228 -0.00274 1.16889 D78 3.05919 0.00001 0.00077 -0.00058 0.00019 3.05938 D79 0.96071 -0.00001 0.00083 -0.00079 0.00004 0.96075 D80 -1.12591 -0.00001 0.00076 -0.00066 0.00010 -1.12581 D81 -1.05319 0.00002 0.00052 -0.00004 0.00048 -1.05271 D82 3.13151 0.00001 0.00058 -0.00026 0.00032 3.13184 D83 1.04490 0.00001 0.00050 -0.00012 0.00038 1.04527 D84 0.99446 -0.00002 0.00069 -0.00074 -0.00005 0.99442 D85 -1.10402 -0.00003 0.00075 -0.00095 -0.00020 -1.10422 D86 3.09255 -0.00003 0.00068 -0.00082 -0.00014 3.09240 D87 3.07261 0.00000 0.00000 -0.00002 -0.00002 3.07259 D88 0.98819 0.00000 0.00002 -0.00009 -0.00007 0.98812 D89 -1.11746 0.00000 0.00001 -0.00003 -0.00002 -1.11748 D90 -1.06860 0.00001 -0.00016 0.00032 0.00016 -1.06844 D91 3.13017 0.00001 -0.00013 0.00025 0.00011 3.13028 D92 1.02452 0.00001 -0.00015 0.00032 0.00016 1.02468 D93 0.94684 0.00000 -0.00014 0.00015 0.00000 0.94684 D94 -1.13758 -0.00001 -0.00012 0.00008 -0.00004 -1.13762 D95 3.03995 0.00000 -0.00014 0.00015 0.00001 3.03996 D96 -3.08485 0.00002 0.00014 0.00013 0.00026 -3.08458 D97 1.11476 0.00002 0.00013 0.00016 0.00029 1.11505 D98 -0.99892 0.00001 0.00010 0.00012 0.00022 -0.99870 D99 -0.92596 -0.00001 -0.00016 0.00043 0.00027 -0.92569 D100 -3.00954 -0.00001 -0.00016 0.00046 0.00030 -3.00924 D101 1.15996 -0.00002 -0.00019 0.00043 0.00023 1.16019 D102 1.07036 -0.00001 0.00013 -0.00018 -0.00004 1.07031 D103 -1.01322 0.00000 0.00013 -0.00015 -0.00002 -1.01324 D104 -3.12691 -0.00001 0.00010 -0.00018 -0.00008 -3.12699 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.039035 0.001800 NO RMS Displacement 0.007578 0.001200 NO Predicted change in Energy=-2.391688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007064 0.016090 0.009181 2 6 0 0.006149 1.422323 0.021029 3 6 0 1.173064 2.184940 0.028017 4 6 0 2.410842 1.545615 0.025038 5 6 0 2.459051 0.157473 0.005951 6 6 0 1.282370 -0.599362 -0.004607 7 8 0 1.488158 -1.956840 -0.028829 8 6 0 -1.315011 -0.789886 0.039969 9 6 0 -1.456075 -1.743924 -1.195190 10 6 0 -2.548453 0.138472 0.020738 11 6 0 -1.265529 -1.101153 -2.598605 12 6 0 -0.128138 -1.804494 -3.371390 13 6 0 0.268369 -1.136074 -4.691095 14 6 0 -2.582109 -1.097991 -3.393134 15 6 0 -1.394092 -1.663655 1.334811 16 6 0 -1.344913 -0.905687 2.665768 17 1 0 -0.940230 1.948255 0.027056 18 1 0 1.108759 3.268525 0.038020 19 1 0 3.332657 2.119716 0.032801 20 1 0 3.402341 -0.378782 -0.004839 21 1 0 0.647615 -2.412809 -0.144014 22 1 0 -0.773102 -2.600418 -1.105753 23 1 0 -2.451821 -2.200165 -1.128125 24 1 0 -2.597501 0.734661 -0.894618 25 1 0 -2.566164 0.827514 0.867935 26 1 0 -3.457739 -0.469004 0.071198 27 1 0 -0.954544 -0.057635 -2.454494 28 1 0 -0.423128 -2.847009 -3.562344 29 1 0 0.754133 -1.852881 -2.721758 30 1 0 1.122927 -1.648411 -5.144664 31 1 0 0.556595 -0.090696 -4.531936 32 1 0 -0.545532 -1.149815 -5.422575 33 1 0 -2.481010 -0.574690 -4.348580 34 1 0 -3.383624 -0.606165 -2.832728 35 1 0 -2.910167 -2.122831 -3.607267 36 1 0 -0.580326 -2.398323 1.339263 37 1 0 -2.321638 -2.249167 1.283137 38 1 0 -1.348442 -1.612191 3.501865 39 1 0 -2.206271 -0.244004 2.796444 40 1 0 -0.438632 -0.298522 2.745324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406283 0.000000 3 C 2.462482 1.394031 0.000000 4 C 2.849184 2.407855 1.393141 0.000000 5 C 2.456062 2.759855 2.401014 1.389109 0.000000 6 C 1.416113 2.390943 2.786638 2.423892 1.399103 7 O 2.467293 3.690200 4.154137 3.622352 2.326835 8 C 1.548685 2.576760 3.878176 4.397359 3.891296 9 C 2.586297 3.693563 4.883091 5.221405 4.515115 10 C 2.558472 2.859067 4.247090 5.155064 5.007562 11 C 3.109384 3.853256 4.862538 5.234939 4.715967 12 C 3.842013 4.683897 5.400433 5.404199 4.685007 13 C 4.846479 5.368266 5.841030 5.832972 5.341778 14 C 4.418228 4.970672 6.048408 6.603190 6.208323 15 C 2.557748 3.634550 4.807253 5.147081 4.464200 16 C 3.120091 3.773545 4.780158 5.204616 4.761835 17 H 2.151963 1.082715 2.126506 3.375175 3.842194 18 H 3.434078 2.150464 1.085537 2.159631 3.391601 19 H 3.935145 3.398845 2.160583 1.085999 2.148093 20 H 3.418190 3.844316 3.397561 2.165009 1.085118 21 H 2.516610 3.891909 4.630873 4.336665 3.148038 22 H 2.949212 4.249626 5.288917 5.348437 4.391886 23 H 3.500195 4.525991 5.805652 6.245490 5.564283 24 H 2.849026 2.844342 4.143877 5.156250 5.168451 25 H 2.831496 2.772695 4.065697 5.098699 5.142446 26 H 3.499146 3.946917 5.337566 6.204922 5.950221 27 H 2.645717 3.039971 3.964683 4.477087 4.213394 28 H 4.597629 5.590353 6.384280 6.340019 5.483302 29 H 3.392520 4.336972 4.903138 4.673259 3.793240 30 H 5.529722 6.112364 6.438456 6.211791 5.619189 31 H 4.575492 4.829256 5.133393 5.184762 4.926798 32 H 5.582890 6.045914 6.616881 6.758844 6.340774 33 H 5.052683 5.409945 6.334225 6.895973 6.625874 34 H 4.467708 4.873321 6.061149 6.809759 6.540496 35 H 5.115067 5.851286 6.960240 7.413789 6.861751 36 H 2.818428 4.083997 5.079374 5.121418 4.188989 37 H 3.489586 4.526737 5.783561 6.195123 5.502555 38 H 4.085038 4.812422 5.730952 6.016002 5.463527 39 H 3.568660 3.921017 4.998386 5.674607 5.450987 40 H 2.790001 3.252833 4.018570 4.349747 4.013560 6 7 8 9 10 6 C 0.000000 7 O 1.373201 0.000000 8 C 2.604740 3.037148 0.000000 9 C 3.197904 3.173994 1.567069 0.000000 10 C 3.901314 4.548299 1.543891 2.493027 0.000000 11 C 3.670478 3.862478 2.657331 1.555326 3.169152 12 C 3.844100 3.715957 3.751729 2.550085 4.597779 13 C 4.824876 4.888585 5.000991 3.945193 5.635630 14 C 5.163811 5.350070 3.672420 2.552674 3.631046 15 C 3.176509 3.202005 1.564078 2.532032 2.511374 16 C 3.758637 4.048712 2.628521 3.952467 3.087873 17 H 3.381021 4.598908 2.763701 3.923285 2.421103 18 H 3.872016 5.239546 4.727088 5.764011 4.813806 19 H 3.405651 4.474849 5.483306 6.274363 6.205878 20 H 2.131415 2.480914 4.735443 5.185051 5.973287 21 H 1.926379 0.963166 2.553356 2.444972 4.092802 22 H 3.072737 2.585973 2.210061 1.099105 3.452879 23 H 4.215335 4.097694 2.155382 1.097344 2.607383 24 H 4.198230 4.968538 2.200563 2.745283 1.093491 25 H 4.196251 4.999434 2.206104 3.478660 1.092170 26 H 4.742507 5.165807 2.166847 2.689948 1.094702 27 H 3.361428 3.931618 2.624590 2.163551 2.950555 28 H 4.540720 4.114747 4.243097 2.808415 5.125288 29 H 3.038627 2.793110 3.610880 2.688365 4.732214 30 H 5.248439 5.138121 5.793188 4.717915 6.584326 31 H 4.613263 4.962688 4.989398 4.232952 5.515495 32 H 5.744441 5.820625 5.528203 4.364956 5.941467 33 H 5.747498 6.027012 4.545902 3.515888 4.427650 34 H 5.456172 5.781041 3.544758 2.773350 3.065006 35 H 5.733889 5.672568 4.198047 2.841842 4.290308 36 H 2.917513 2.518971 2.194310 2.760186 3.470931 37 H 4.167615 4.039958 2.165241 2.673308 2.710335 38 H 4.499149 4.542124 3.558374 4.700134 4.077143 39 H 4.488071 4.956287 2.947963 4.329630 2.822751 40 H 3.257986 3.762774 2.885901 4.318799 3.473569 11 12 13 14 15 11 C 0.000000 12 C 1.544520 0.000000 13 C 2.594721 1.531543 0.000000 14 C 1.537749 2.553741 3.132312 0.000000 15 C 3.975512 4.875531 6.273249 4.907629 0.000000 16 C 5.268599 6.223799 7.535197 6.186916 1.532443 17 H 4.037177 5.127577 5.764959 4.865500 3.868088 18 H 5.628775 6.236145 6.516999 6.667967 5.680873 19 H 6.200129 6.242198 6.504247 7.554808 6.192841 20 H 5.388733 5.082382 5.688257 6.914583 5.143085 21 H 3.377214 3.374581 4.738125 4.766198 2.629966 22 H 2.172300 2.486480 4.010442 3.280534 2.686913 23 H 2.185733 3.253966 4.607220 2.522306 2.733622 24 H 2.836888 4.321974 5.111370 3.098618 3.488619 25 H 4.174723 5.553675 6.541642 4.675953 2.792427 26 H 3.511873 4.972041 6.083445 3.628217 2.698620 27 H 1.098366 2.138962 2.767839 2.147640 4.139001 28 H 2.164820 1.100146 2.163225 2.783683 5.130811 29 H 2.158541 1.096707 2.151295 3.485846 4.594173 30 H 3.533642 2.175782 1.094752 4.134986 6.951202 31 H 2.842345 2.180098 1.096003 3.487546 6.379506 32 H 2.914716 2.193212 1.094389 2.875580 6.829813 33 H 2.194759 2.829014 2.826933 1.094048 5.887968 34 H 2.187728 3.510603 4.131753 1.094702 4.737605 35 H 2.183131 2.810100 3.500209 1.097165 5.189745 36 H 4.202256 4.769419 6.219226 5.300338 1.096345 37 H 4.183447 5.164668 6.605949 4.822921 1.098106 38 H 6.122399 6.983391 8.364530 7.023343 2.168146 39 H 5.543127 6.692977 7.936175 6.259507 2.193494 40 H 5.466768 6.307024 7.516760 6.550902 2.183126 16 17 18 19 20 16 C 0.000000 17 H 3.907884 0.000000 18 H 5.509047 2.437537 0.000000 19 H 6.161593 4.276329 2.503100 0.000000 20 H 5.472311 4.926869 4.308735 2.499753 0.000000 21 H 3.759848 4.644286 5.702924 5.271100 3.427120 22 H 4.174141 4.690588 6.268501 6.358713 4.856131 23 H 4.158671 4.563852 6.629041 7.312271 6.233010 24 H 4.115344 2.251409 4.585481 6.159971 6.166811 25 H 2.779863 2.146346 4.489137 6.096172 6.151417 26 H 3.374391 3.490407 5.901112 7.267215 6.861094 27 H 5.204677 3.190907 4.640386 5.413648 5.008631 28 H 6.588459 6.012133 7.260100 7.190226 5.777733 29 H 5.859062 4.987533 5.828459 5.478860 4.070334 30 H 8.224641 6.628673 7.143995 6.774056 5.764156 31 H 7.489118 5.213656 5.698574 5.781804 5.354985 32 H 8.131414 6.281106 7.216405 7.449249 6.747745 33 H 7.113462 5.280667 6.848284 7.762412 7.315756 34 H 5.871926 4.546823 6.590593 7.794236 7.355133 35 H 6.578938 5.801956 7.648960 8.379865 7.474420 36 H 2.138264 4.554576 6.054701 6.118084 4.663346 37 H 2.161157 4.593951 6.615350 7.254070 6.158016 38 H 1.094632 4.991765 6.469733 6.919120 6.032264 39 H 1.094001 3.752116 5.562030 6.626056 6.270716 40 H 1.093766 3.562105 4.737904 5.237201 4.724712 21 22 23 24 25 21 H 0.000000 22 H 1.725855 0.000000 23 H 3.258864 1.725920 0.000000 24 H 4.582657 3.807329 2.947703 0.000000 25 H 4.674624 4.342952 3.628247 1.765275 0.000000 26 H 4.547376 3.624282 2.333917 1.766810 1.763704 27 H 3.667707 2.884054 2.931131 2.400053 3.797281 28 H 3.608324 2.493618 3.234103 4.967194 6.141832 29 H 2.640005 2.345790 3.597001 4.611645 5.576270 30 H 5.081016 4.562241 5.405167 6.130538 7.476024 31 H 4.965314 4.450340 5.008628 4.884631 6.305025 32 H 5.557153 4.559713 4.814506 5.316410 6.896615 33 H 5.553859 4.187654 3.607541 3.695650 5.402357 34 H 5.171463 3.711376 2.512920 2.484366 4.051986 35 H 4.973532 3.324561 2.522341 3.952402 5.371248 36 H 1.925659 2.460916 3.103186 4.344514 3.817293 37 H 3.298485 2.868473 2.415271 3.704314 3.114186 38 H 4.232927 4.747394 4.795828 5.137793 3.791120 39 H 4.636235 4.778473 4.391937 3.838591 2.235357 40 H 3.741446 4.499043 4.761595 4.356301 3.052694 26 27 28 29 30 26 H 0.000000 27 H 3.579711 0.000000 28 H 5.297774 3.048006 0.000000 29 H 5.239809 2.492773 1.755226 0.000000 30 H 7.041216 3.752794 2.516080 2.459327 0.000000 31 H 6.119383 2.569124 3.081757 2.533981 1.767100 32 H 6.255078 3.188989 2.521093 3.078611 1.763402 33 H 4.527650 2.486967 3.164881 3.840114 3.843824 34 H 2.908109 2.518805 3.783947 4.322922 5.171104 35 H 4.070145 3.068938 2.590717 3.779431 4.342178 36 H 3.689142 4.473416 4.924610 4.309313 6.745721 37 H 2.434852 4.543308 5.238363 5.065234 7.317278 38 H 4.186345 6.168469 7.230770 6.573601 8.992855 39 H 3.007285 5.401287 7.098551 6.465527 8.724512 40 H 4.036709 5.230899 6.803066 5.807556 8.155524 31 32 33 34 35 31 H 0.000000 32 H 1.769083 0.000000 33 H 3.081382 2.286986 0.000000 34 H 4.321845 3.880415 1.764514 0.000000 35 H 4.123473 3.135857 1.769311 1.767582 0.000000 36 H 6.410047 6.876222 6.268157 5.336274 5.474688 37 H 6.838004 7.023510 5.877543 4.557150 4.927309 38 H 8.395598 8.972406 7.999287 6.729125 7.296539 39 H 7.833396 8.433909 7.157947 5.762370 6.710661 40 H 7.347937 8.212837 7.387222 6.315243 7.056344 36 37 38 39 40 36 H 0.000000 37 H 1.748589 0.000000 38 H 2.425872 2.505115 0.000000 39 H 3.067273 2.514774 1.762222 0.000000 40 H 2.531057 3.080377 1.768003 1.769218 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 -0.947891 -0.104629 0.236147 2 6 0 -1.408598 -0.541035 1.491110 3 6 0 -2.021674 -1.777126 1.689957 4 6 0 -2.198835 -2.637286 0.608485 5 6 0 -1.752140 -2.250031 -0.648543 6 6 0 -1.134686 -1.008858 -0.837565 7 8 0 -0.742178 -0.768281 -2.131296 8 6 0 -0.306525 1.293435 0.055894 9 6 0 1.148232 1.207957 -0.520372 10 6 0 -0.203404 2.049924 1.397792 11 6 0 2.139104 0.267616 0.223247 12 6 0 2.702551 -0.801926 -0.738080 13 6 0 3.546300 -1.892388 -0.071295 14 6 0 3.258206 1.068410 0.909550 15 6 0 -1.160881 2.166448 -0.920970 16 6 0 -2.610022 2.431500 -0.498929 17 1 0 -1.288386 0.106492 2.350487 18 1 0 -2.357695 -2.058584 2.683064 19 1 0 -2.676073 -3.603920 0.739850 20 1 0 -1.863823 -2.893620 -1.515031 21 1 0 -0.231893 0.047605 -2.171653 22 1 0 1.130304 0.929016 -1.583341 23 1 0 1.543728 2.231514 -0.529123 24 1 0 0.440057 1.529398 2.112448 25 1 0 -1.176761 2.195674 1.871259 26 1 0 0.228523 3.040181 1.221153 27 1 0 1.579293 -0.267649 1.002035 28 1 0 3.298992 -0.299868 -1.514299 29 1 0 1.862549 -1.275983 -1.260032 30 1 0 3.850779 -2.648967 -0.801612 31 1 0 2.979498 -2.402584 0.715888 32 1 0 4.458204 -1.490888 0.381382 33 1 0 3.914237 0.425796 1.504203 34 1 0 2.848205 1.829797 1.580789 35 1 0 3.880003 1.583729 0.166862 36 1 0 -1.182412 1.702386 -1.914023 37 1 0 -0.638912 3.123583 -1.052413 38 1 0 -3.130886 2.999244 -1.276480 39 1 0 -2.671258 3.014634 0.424675 40 1 0 -3.157272 1.497194 -0.344286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5940029 0.4390222 0.3409128 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 1181.2721113057 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) = -661.312203203 A.U. after 9 cycles Convg = 0.7302D-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 -0.000046522 -0.000008347 -0.000014392 2 6 -0.000065123 0.000002203 -0.000001924 3 6 -0.000046938 0.000069506 0.000001082 4 6 0.000093882 0.000013522 -0.000001323 5 6 0.000068218 -0.000015294 -0.000001391 6 6 -0.000030268 0.000025368 0.000017229 7 8 0.000062670 -0.000088871 0.000007828 8 6 -0.000003924 -0.000036009 0.000001671 9 6 0.000066620 -0.000053316 0.000008554 10 6 0.000035189 0.000036531 -0.000011543 11 6 0.000025899 0.000019845 -0.000002360 12 6 0.000058174 0.000004079 0.000005418 13 6 0.000007710 -0.000002856 -0.000018945 14 6 0.000009908 0.000000717 -0.000001672 15 6 0.000016107 -0.000028050 0.000007409 16 6 0.000005158 0.000020807 0.000013597 17 1 -0.000089936 0.000011648 0.000015997 18 1 -0.000005666 0.000020886 -0.000000932 19 1 0.000022688 0.000005361 0.000003904 20 1 0.000011309 -0.000027029 0.000004126 21 1 -0.000037765 -0.000051764 -0.000012085 22 1 -0.000006619 -0.000048932 0.000011792 23 1 -0.000041437 0.000038902 -0.000010489 24 1 -0.000026302 0.000021822 -0.000037251 25 1 0.000020222 0.000066426 0.000017984 26 1 -0.000003210 -0.000002040 -0.000002413 27 1 0.000008696 0.000037418 -0.000014873 28 1 -0.000008832 -0.000040387 -0.000009295 29 1 -0.000004344 -0.000031066 0.000001653 30 1 0.000019522 -0.000016603 -0.000002496 31 1 0.000013987 0.000027124 -0.000002901 32 1 -0.000009840 0.000003522 -0.000026866 33 1 -0.000007937 0.000012235 -0.000012222 34 1 -0.000031270 0.000029702 0.000030923 35 1 -0.000026745 -0.000021646 -0.000015832 36 1 -0.000013853 -0.000033907 0.000011000 37 1 -0.000023523 -0.000006538 0.000000915 38 1 -0.000007145 -0.000011999 0.000013848 39 1 -0.000024957 0.000036245 0.000012594 40 1 0.000016196 0.000020787 0.000013677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093882 RMS 0.000029542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249868 RMS 0.000039630 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 3 2 5 4 6 7 8 9 Trust test= 9.20D-01 RLast= 2.67D-02 DXMaxT set to 8.02D-02 Eigenvalues --- 0.00226 0.00237 0.00286 0.00336 0.00375 Eigenvalues --- 0.00428 0.00447 0.00545 0.01029 0.01402 Eigenvalues --- 0.02052 0.02138 0.02162 0.02168 0.02213 Eigenvalues --- 0.02222 0.02237 0.02257 0.03032 0.03203 Eigenvalues --- 0.03304 0.03355 0.03850 0.04519 0.04725 Eigenvalues --- 0.04763 0.04775 0.04866 0.05257 0.05381 Eigenvalues --- 0.05421 0.05433 0.05439 0.05527 0.05592 Eigenvalues --- 0.05614 0.05641 0.06021 0.06732 0.08756 Eigenvalues --- 0.09083 0.09111 0.12485 0.12605 0.13154 Eigenvalues --- 0.14878 0.15407 0.15863 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16038 0.16069 0.16244 0.16784 0.17053 Eigenvalues --- 0.19602 0.21729 0.21973 0.22039 0.22423 Eigenvalues --- 0.23122 0.24176 0.25428 0.27568 0.27820 Eigenvalues --- 0.28596 0.28876 0.29284 0.29597 0.29933 Eigenvalues --- 0.30154 0.31859 0.33739 0.33749 0.33903 Eigenvalues --- 0.33943 0.34037 0.34131 0.34164 0.34290 Eigenvalues --- 0.34354 0.34374 0.34402 0.34435 0.34464 Eigenvalues --- 0.34473 0.34492 0.34509 0.34515 0.34552 Eigenvalues --- 0.34835 0.35442 0.35494 0.35504 0.35913 Eigenvalues --- 0.38078 0.42479 0.44939 0.46428 0.46949 Eigenvalues --- 0.47772 0.49510 0.50477 0.562791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10818092D-06. Quartic linear search produced a step of -0.24569. Iteration 1 RMS(Cart)= 0.00241697 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000259 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 2.65749 0.00003 -0.00004 0.00010 0.00006 2.65755 R2 2.67607 0.00008 0.00003 0.00005 0.00008 2.67615 R3 2.92659 -0.00007 -0.00001 -0.00018 -0.00019 2.92640 R4 2.63434 0.00006 0.00001 0.00011 0.00012 2.63445 R5 2.04604 0.00009 0.00003 0.00014 0.00016 2.04620 R6 2.63265 0.00014 0.00001 0.00024 0.00025 2.63290 R7 2.05137 0.00002 0.00000 0.00005 0.00005 2.05142 R8 2.62504 0.00010 0.00001 0.00018 0.00018 2.62522 R9 2.05224 0.00002 0.00000 0.00005 0.00005 2.05229 R10 2.64392 0.00010 -0.00001 0.00018 0.00017 2.64409 R11 2.05058 0.00002 0.00001 0.00004 0.00005 2.05063 R12 2.59497 0.00014 0.00000 0.00021 0.00021 2.59518 R13 1.82012 0.00006 0.00001 0.00010 0.00011 1.82023 R14 2.96133 0.00006 0.00000 0.00025 0.00025 2.96158 R15 2.91753 0.00004 -0.00005 0.00025 0.00020 2.91773 R16 2.95568 0.00008 0.00001 0.00018 0.00019 2.95587 R17 2.93914 0.00008 -0.00002 0.00031 0.00029 2.93943 R18 2.07701 0.00004 0.00000 0.00011 0.00012 2.07712 R19 2.07368 0.00002 0.00000 0.00004 0.00004 2.07372 R20 2.06640 0.00004 0.00003 0.00006 0.00009 2.06649 R21 2.06390 0.00005 0.00003 0.00010 0.00012 2.06402 R22 2.06869 0.00001 0.00001 0.00001 0.00002 2.06870 R23 2.91872 0.00009 0.00001 0.00026 0.00027 2.91899 R24 2.90592 0.00005 0.00001 0.00015 0.00016 2.90609 R25 2.07561 0.00004 0.00001 0.00007 0.00007 2.07568 R26 2.89420 0.00007 0.00002 0.00016 0.00018 2.89437 R27 2.07897 0.00004 0.00002 0.00008 0.00010 2.07907 R28 2.07248 0.00000 -0.00001 0.00001 0.00000 2.07248 R29 2.06878 0.00002 0.00001 0.00004 0.00005 2.06883 R30 2.07115 0.00003 0.00002 0.00006 0.00008 2.07122 R31 2.06809 0.00003 0.00001 0.00006 0.00007 2.06817 R32 2.06745 0.00001 0.00001 0.00003 0.00004 2.06749 R33 2.06869 0.00005 0.00003 0.00008 0.00011 2.06880 R34 2.07334 0.00003 0.00001 0.00007 0.00008 2.07342 R35 2.89590 0.00007 -0.00001 0.00022 0.00021 2.89611 R36 2.07179 0.00002 -0.00001 0.00009 0.00008 2.07187 R37 2.07512 0.00002 0.00001 0.00004 0.00006 2.07517 R38 2.06855 0.00002 0.00001 0.00004 0.00005 2.06861 R39 2.06736 0.00004 0.00002 0.00007 0.00009 2.06745 R40 2.06692 0.00003 0.00001 0.00005 0.00007 2.06698 A1 2.02112 0.00006 0.00003 0.00018 0.00021 2.02133 A2 2.11728 -0.00025 -0.00021 -0.00024 -0.00045 2.11683 A3 2.14457 0.00019 0.00018 0.00005 0.00023 2.14480 A4 2.14902 -0.00001 -0.00001 -0.00007 -0.00008 2.14894 A5 2.07871 -0.00003 -0.00004 -0.00006 -0.00011 2.07860 A6 2.05546 0.00004 0.00005 0.00013 0.00018 2.05564 A7 2.08595 -0.00002 -0.00001 -0.00003 -0.00004 2.08591 A8 2.09040 0.00000 0.00000 -0.00003 -0.00003 2.09037 A9 2.10684 0.00002 0.00001 0.00006 0.00007 2.10690 A10 2.08226 0.00000 0.00001 0.00002 0.00003 2.08229 A11 2.10778 0.00000 0.00001 -0.00001 -0.00001 2.10777 A12 2.09314 0.00000 -0.00002 0.00000 -0.00002 2.09311 A13 2.10771 0.00001 -0.00001 0.00001 0.00000 2.10771 A14 2.12251 0.00001 -0.00001 0.00006 0.00005 2.12257 A15 2.05296 -0.00002 0.00001 -0.00007 -0.00006 2.05290 A16 2.12026 -0.00005 -0.00002 -0.00011 -0.00013 2.12013 A17 2.17094 0.00007 0.00011 -0.00009 0.00002 2.17096 A18 1.99199 -0.00001 -0.00009 0.00020 0.00011 1.99209 A19 1.91698 0.00005 -0.00013 0.00032 0.00019 1.91717 A20 1.95845 0.00004 0.00020 0.00006 0.00026 1.95870 A21 1.94855 -0.00010 -0.00028 -0.00047 -0.00075 1.94779 A22 1.92875 0.00003 0.00017 -0.00015 0.00001 1.92876 A23 1.85912 0.00001 -0.00015 0.00029 0.00013 1.85925 A24 1.88374 0.00000 0.00015 0.00005 0.00021 1.88394 A25 1.88162 0.00003 -0.00009 0.00027 0.00017 1.88179 A26 2.03598 -0.00004 -0.00013 0.00015 0.00002 2.03600 A27 1.93301 0.00005 0.00011 0.00019 0.00030 1.93332 A28 1.86151 -0.00002 -0.00009 -0.00034 -0.00043 1.86108 A29 1.89583 0.00001 0.00013 0.00031 0.00044 1.89627 A30 1.91574 0.00001 -0.00009 -0.00029 -0.00038 1.91536 A31 1.80790 0.00000 0.00009 -0.00007 0.00002 1.80792 A32 1.95423 0.00003 -0.00005 0.00014 0.00009 1.95432 A33 1.96346 0.00000 -0.00007 0.00009 0.00003 1.96349 A34 1.90641 -0.00001 -0.00001 -0.00001 -0.00002 1.90638 A35 1.88035 -0.00002 0.00004 -0.00016 -0.00012 1.88023 A36 1.87956 -0.00001 0.00003 -0.00010 -0.00007 1.87949 A37 1.87640 0.00001 0.00006 0.00003 0.00009 1.87649 A38 1.93210 0.00003 -0.00001 0.00025 0.00024 1.93234 A39 1.94140 -0.00005 -0.00010 -0.00011 -0.00020 1.94120 A40 1.88487 0.00001 0.00001 0.00004 0.00005 1.88491 A41 1.95294 0.00003 0.00002 0.00004 0.00006 1.95299 A42 1.86480 -0.00001 0.00010 -0.00003 0.00007 1.86487 A43 1.88415 0.00000 -0.00002 -0.00020 -0.00022 1.88393 A44 2.00760 0.00002 -0.00006 0.00009 0.00003 2.00763 A45 1.89749 0.00000 0.00000 -0.00001 -0.00001 1.89748 A46 1.89245 0.00000 0.00002 0.00007 0.00009 1.89254 A47 1.91073 0.00000 -0.00001 -0.00004 -0.00004 1.91069 A48 1.89800 0.00000 0.00003 0.00000 0.00003 1.89803 A49 1.85117 -0.00001 0.00002 -0.00013 -0.00011 1.85106 A50 1.93355 -0.00001 -0.00005 0.00000 -0.00006 1.93349 A51 1.93824 0.00001 0.00002 0.00003 0.00005 1.93829 A52 1.95835 0.00002 0.00000 0.00008 0.00008 1.95843 A53 1.87681 0.00000 0.00001 -0.00004 -0.00003 1.87679 A54 1.87311 0.00000 0.00003 -0.00004 -0.00001 1.87310 A55 1.88033 -0.00001 0.00000 -0.00004 -0.00004 1.88029 A56 1.95314 0.00001 -0.00003 0.00008 0.00004 1.95318 A57 1.94259 -0.00002 -0.00006 -0.00003 -0.00009 1.94250 A58 1.93363 0.00003 0.00004 0.00011 0.00015 1.93378 A59 1.87531 0.00000 0.00002 -0.00007 -0.00005 1.87526 A60 1.87966 -0.00001 0.00001 -0.00003 -0.00002 1.87964 A61 1.87617 -0.00001 0.00002 -0.00006 -0.00004 1.87613 A62 2.02759 -0.00002 -0.00012 0.00008 -0.00004 2.02756 A63 1.91791 0.00002 0.00005 0.00003 0.00008 1.91799 A64 1.87719 0.00000 0.00002 -0.00005 -0.00004 1.87715 A65 1.87979 0.00000 0.00003 0.00004 0.00007 1.87986 A66 1.90891 0.00001 -0.00002 0.00004 0.00002 1.90893 A67 1.84404 -0.00001 0.00006 -0.00017 -0.00011 1.84393 A68 1.92202 -0.00001 -0.00004 -0.00003 -0.00007 1.92195 A69 1.95803 0.00002 -0.00003 0.00013 0.00011 1.95814 A70 1.94371 0.00002 -0.00001 0.00007 0.00006 1.94377 A71 1.87192 0.00000 0.00004 -0.00006 -0.00002 1.87191 A72 1.88115 0.00000 0.00003 -0.00006 -0.00003 1.88113 A73 1.88383 -0.00002 0.00001 -0.00007 -0.00006 1.88377 D1 -0.00723 0.00000 -0.00005 0.00033 0.00028 -0.00695 D2 3.13653 0.00001 -0.00002 0.00047 0.00046 3.13699 D3 3.11271 0.00000 -0.00003 -0.00015 -0.00018 3.11253 D4 -0.02672 0.00001 0.00001 -0.00001 0.00000 -0.02672 D5 0.01016 0.00000 0.00003 -0.00032 -0.00029 0.00987 D6 -3.13153 0.00000 0.00020 -0.00045 -0.00025 -3.13178 D7 -3.10940 0.00000 0.00000 0.00017 0.00018 -3.10922 D8 0.03209 0.00001 0.00017 0.00005 0.00022 0.03232 D9 2.12896 -0.00001 0.00041 0.00025 0.00066 2.12962 D10 0.04326 0.00002 0.00067 0.00017 0.00083 0.04409 D11 -2.05083 0.00003 0.00086 0.00025 0.00110 -2.04973 D12 -1.03585 -0.00002 0.00044 -0.00027 0.00017 -1.03568 D13 -3.12155 0.00001 0.00070 -0.00035 0.00034 -3.12121 D14 1.06754 0.00003 0.00089 -0.00027 0.00061 1.06816 D15 -0.00149 0.00000 0.00004 -0.00013 -0.00008 -0.00158 D16 -3.14063 0.00000 0.00003 -0.00005 -0.00002 -3.14066 D17 3.13796 -0.00001 0.00000 -0.00026 -0.00026 3.13770 D18 -0.00118 -0.00001 -0.00001 -0.00019 -0.00020 -0.00138 D19 0.00759 0.00000 0.00000 -0.00011 -0.00011 0.00747 D20 -3.13897 0.00000 -0.00003 0.00007 0.00004 -3.13893 D21 -3.13648 0.00000 0.00001 -0.00019 -0.00017 -3.13666 D22 0.00014 0.00000 -0.00001 -0.00001 -0.00002 0.00012 D23 -0.00466 0.00000 -0.00002 0.00012 0.00009 -0.00456 D24 3.13311 0.00000 -0.00004 0.00018 0.00014 3.13325 D25 -3.14133 0.00000 0.00000 -0.00006 -0.00006 -3.14138 D26 -0.00356 0.00000 -0.00001 0.00000 -0.00001 -0.00357 D27 -0.00454 0.00000 0.00001 0.00011 0.00012 -0.00442 D28 3.13714 0.00000 -0.00014 0.00022 0.00008 3.13722 D29 3.14073 0.00000 0.00003 0.00005 0.00008 3.14080 D30 -0.00078 0.00000 -0.00013 0.00016 0.00004 -0.00074 D31 0.12081 0.00000 -0.00001 0.00013 0.00012 0.12093 D32 -3.02088 0.00001 0.00014 0.00002 0.00016 -3.02071 D33 -0.91100 0.00005 0.00078 0.00156 0.00234 -0.90867 D34 1.26910 0.00007 0.00095 0.00228 0.00322 1.27232 D35 -3.05829 0.00008 0.00105 0.00211 0.00316 -3.05513 D36 1.22625 -0.00004 0.00045 0.00120 0.00165 1.22789 D37 -2.87684 -0.00002 0.00061 0.00192 0.00253 -2.87430 D38 -0.92103 -0.00001 0.00072 0.00175 0.00247 -0.91856 D39 -3.04025 -0.00001 0.00034 0.00167 0.00201 -3.03824 D40 -0.86015 0.00001 0.00051 0.00240 0.00290 -0.85725 D41 1.09565 0.00002 0.00061 0.00222 0.00284 1.09849 D42 1.08815 0.00001 0.00028 0.00146 0.00175 1.08989 D43 -1.03258 0.00002 0.00031 0.00150 0.00181 -1.03076 D44 -3.11474 0.00001 0.00028 0.00142 0.00170 -3.11303 D45 -1.05533 0.00002 0.00031 0.00149 0.00180 -1.05353 D46 3.10713 0.00002 0.00034 0.00153 0.00187 3.10900 D47 1.02497 0.00001 0.00031 0.00144 0.00175 1.02673 D48 -3.07344 0.00001 0.00025 0.00116 0.00141 -3.07203 D49 1.08902 0.00001 0.00028 0.00120 0.00148 1.09050 D50 -0.99314 0.00000 0.00025 0.00111 0.00136 -0.99178 D51 1.04475 -0.00006 -0.00033 -0.00238 -0.00271 1.04204 D52 -1.09426 -0.00006 -0.00032 -0.00253 -0.00284 -1.09710 D53 -3.09347 -0.00006 -0.00042 -0.00232 -0.00274 -3.09621 D54 -3.09097 0.00001 0.00012 -0.00237 -0.00225 -3.09322 D55 1.05321 0.00001 0.00014 -0.00251 -0.00238 1.05083 D56 -0.94601 0.00001 0.00003 -0.00231 -0.00228 -0.94828 D57 -1.08910 0.00003 -0.00003 -0.00187 -0.00190 -1.09100 D58 3.05508 0.00003 -0.00001 -0.00202 -0.00203 3.05305 D59 1.05586 0.00003 -0.00012 -0.00181 -0.00193 1.05393 D60 2.13454 0.00005 0.00202 -0.00218 -0.00016 2.13438 D61 -1.96584 0.00007 0.00197 -0.00202 -0.00005 -1.96589 D62 0.09870 0.00004 0.00190 -0.00230 -0.00040 0.09829 D63 -0.06425 0.00000 0.00186 -0.00283 -0.00097 -0.06522 D64 2.11856 0.00003 0.00181 -0.00267 -0.00086 2.11769 D65 -2.10009 -0.00001 0.00174 -0.00295 -0.00122 -2.10131 D66 -2.02968 -0.00001 0.00174 -0.00276 -0.00102 -2.03070 D67 0.15313 0.00001 0.00168 -0.00260 -0.00092 0.15221 D68 2.21767 -0.00002 0.00161 -0.00288 -0.00127 2.21640 D69 -3.00806 -0.00001 0.00060 -0.00104 -0.00044 -3.00850 D70 1.12589 -0.00001 0.00065 -0.00105 -0.00040 1.12549 D71 -0.87931 0.00000 0.00061 -0.00093 -0.00032 -0.87963 D72 1.09886 0.00001 0.00072 -0.00112 -0.00040 1.09846 D73 -1.05037 0.00001 0.00077 -0.00113 -0.00036 -1.05073 D74 -3.05557 0.00002 0.00073 -0.00100 -0.00028 -3.05585 D75 -0.95986 0.00001 0.00066 -0.00088 -0.00021 -0.96007 D76 -3.10909 0.00001 0.00071 -0.00088 -0.00017 -3.10927 D77 1.16889 0.00002 0.00067 -0.00076 -0.00009 1.16881 D78 3.05938 -0.00002 -0.00005 -0.00062 -0.00066 3.05872 D79 0.96075 -0.00001 -0.00001 -0.00056 -0.00057 0.96018 D80 -1.12581 -0.00001 -0.00002 -0.00053 -0.00056 -1.12637 D81 -1.05271 0.00000 -0.00012 -0.00034 -0.00046 -1.05317 D82 3.13184 0.00001 -0.00008 -0.00028 -0.00036 3.13148 D83 1.04527 0.00001 -0.00009 -0.00026 -0.00035 1.04492 D84 0.99442 0.00000 0.00001 -0.00048 -0.00047 0.99395 D85 -1.10422 0.00001 0.00005 -0.00042 -0.00038 -1.10459 D86 3.09240 0.00001 0.00003 -0.00040 -0.00036 3.09204 D87 3.07259 0.00000 0.00001 0.00007 0.00007 3.07266 D88 0.98812 0.00000 0.00002 0.00009 0.00011 0.98823 D89 -1.11748 0.00000 0.00000 0.00007 0.00007 -1.11741 D90 -1.06844 0.00000 -0.00004 0.00009 0.00005 -1.06839 D91 3.13028 0.00001 -0.00003 0.00011 0.00008 3.13037 D92 1.02468 0.00000 -0.00004 0.00009 0.00005 1.02473 D93 0.94684 -0.00001 0.00000 -0.00009 -0.00009 0.94675 D94 -1.13762 0.00000 0.00001 -0.00006 -0.00005 -1.13767 D95 3.03996 -0.00001 0.00000 -0.00009 -0.00009 3.03987 D96 -3.08458 -0.00001 -0.00006 -0.00009 -0.00016 -3.08474 D97 1.11505 -0.00001 -0.00007 -0.00009 -0.00016 1.11490 D98 -0.99870 -0.00001 -0.00005 -0.00014 -0.00019 -0.99890 D99 -0.92569 0.00001 -0.00007 0.00005 -0.00002 -0.92571 D100 -3.00924 0.00001 -0.00007 0.00005 -0.00002 -3.00926 D101 1.16019 0.00001 -0.00006 0.00000 -0.00006 1.16013 D102 1.07031 0.00000 0.00001 -0.00011 -0.00010 1.07022 D103 -1.01324 0.00000 0.00000 -0.00010 -0.00010 -1.01333 D104 -3.12699 0.00000 0.00002 -0.00016 -0.00014 -3.12712 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009564 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-9.277597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005948 0.016101 0.008999 2 6 0 0.004089 1.422353 0.022239 3 6 0 1.170603 2.185695 0.029285 4 6 0 2.408856 1.547010 0.025036 5 6 0 2.457883 0.158816 0.004780 6 6 0 1.281573 -0.598763 -0.005804 7 8 0 1.488030 -1.956228 -0.031154 8 6 0 -1.315834 -0.790153 0.040024 9 6 0 -1.457573 -1.743921 -1.195432 10 6 0 -2.548894 0.138905 0.021428 11 6 0 -1.264777 -1.101331 -2.598792 12 6 0 -0.127791 -1.806284 -3.370989 13 6 0 0.270291 -1.138527 -4.690665 14 6 0 -2.580919 -1.096046 -3.394205 15 6 0 -1.394461 -1.664047 1.334928 16 6 0 -1.341487 -0.906310 2.665999 17 1 0 -0.942772 1.947579 0.029516 18 1 0 1.105620 3.269257 0.040378 19 1 0 3.330370 2.121644 0.032856 20 1 0 3.401480 -0.376934 -0.006892 21 1 0 0.647708 -2.412703 -0.146440 22 1 0 -0.776880 -2.602240 -1.105372 23 1 0 -2.454591 -2.197556 -1.129271 24 1 0 -2.598961 0.734147 -0.894546 25 1 0 -2.565069 0.829016 0.867868 26 1 0 -3.458426 -0.468055 0.073779 27 1 0 -0.952491 -0.058199 -2.454415 28 1 0 -0.424057 -2.848480 -3.562005 29 1 0 0.754103 -1.855880 -2.720934 30 1 0 1.124399 -1.652130 -5.143715 31 1 0 0.559911 -0.093486 -4.531538 32 1 0 -0.543247 -1.151218 -5.422625 33 1 0 -2.478591 -0.572320 -4.349312 34 1 0 -3.382124 -0.603402 -2.833963 35 1 0 -2.910340 -2.120329 -3.609133 36 1 0 -0.582239 -2.400489 1.337878 37 1 0 -2.323311 -2.247670 1.284712 38 1 0 -1.345165 -1.612994 3.501982 39 1 0 -2.201210 -0.242743 2.798276 40 1 0 -0.433754 -0.301084 2.744239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406316 0.000000 3 C 2.462513 1.394093 0.000000 4 C 2.849194 2.407997 1.393272 0.000000 5 C 2.456089 2.760061 2.401235 1.389207 0.000000 6 C 1.416156 2.391163 2.786889 2.424057 1.399193 7 O 2.467441 3.690494 4.154508 3.622672 2.327083 8 C 1.548585 2.576373 3.877906 4.397257 3.891365 9 C 2.586547 3.693843 4.883556 5.221977 4.515718 10 C 2.557821 2.857440 4.245476 5.153839 5.006844 11 C 3.108692 3.853415 4.862345 5.233904 4.714313 12 C 3.842303 4.685669 5.402184 5.404826 4.684351 13 C 4.846636 5.370330 5.842854 5.832958 5.340024 14 C 4.417074 4.969577 6.046819 6.601121 6.206230 15 C 2.557759 3.633863 4.806742 5.147030 4.464602 16 C 3.118666 3.771302 4.777379 5.201782 4.759390 17 H 2.151998 1.082802 2.126747 3.375483 3.842491 18 H 3.434136 2.150524 1.085566 2.159814 3.391862 19 H 3.935183 3.399010 2.160720 1.086027 2.148189 20 H 3.418240 3.844548 3.397821 2.165151 1.085145 21 H 2.516965 3.892346 4.631367 4.337092 3.148382 22 H 2.951331 4.251914 5.291924 5.351916 4.395402 23 H 3.500026 4.524912 5.804926 6.245583 5.565155 24 H 2.849128 2.844291 4.143678 5.156026 5.168314 25 H 2.829949 2.769063 4.061901 5.095666 5.140441 26 H 3.498641 3.945290 5.335942 6.203859 5.949827 27 H 2.644340 3.039885 3.963755 4.474710 4.210153 28 H 4.598130 5.591970 6.386174 6.341339 5.483736 29 H 3.393609 4.339854 4.906272 4.675277 3.793598 30 H 5.530315 6.115115 6.441348 6.212915 5.618247 31 H 4.575517 4.831521 5.135048 5.183839 4.923833 32 H 5.582722 6.047263 6.617824 6.758132 6.338745 33 H 5.051143 5.408594 6.332091 6.893012 6.622798 34 H 4.466010 4.871141 6.058430 6.806878 6.537975 35 H 5.114679 5.850757 6.959456 7.412853 6.860953 36 H 2.819893 4.085194 5.081137 5.123763 4.191602 37 H 3.489635 4.525451 5.782582 6.195142 5.503564 38 H 4.084163 4.810658 5.728765 6.013938 5.461951 39 H 3.566317 3.916921 4.993370 5.669813 5.447202 40 H 2.788456 3.251342 4.016093 4.346256 4.009701 6 7 8 9 10 6 C 0.000000 7 O 1.373310 0.000000 8 C 2.604853 3.037508 0.000000 9 C 3.198363 3.174460 1.567200 0.000000 10 C 3.900945 4.548528 1.543998 2.493343 0.000000 11 C 3.668796 3.860254 2.657591 1.555478 3.170598 12 C 3.843031 3.713201 3.752197 2.550541 4.599347 13 C 4.823066 4.884933 5.001658 3.945716 5.637681 14 C 5.162112 5.348492 3.672593 2.552694 3.632172 15 C 3.177035 3.203171 1.564177 2.532407 2.511700 16 C 3.756802 4.047608 2.628668 3.952938 3.089347 17 H 3.381245 4.599151 2.763053 3.923352 2.418883 18 H 3.872295 5.239948 4.726759 5.764472 4.811958 19 H 3.405829 4.475193 5.483231 6.275005 6.204606 20 H 2.131481 2.481138 4.735610 5.185719 5.972758 21 H 1.926641 0.963224 2.554005 2.445377 4.093550 22 H 3.075744 2.588647 2.210445 1.099167 3.453055 23 H 4.216307 4.099800 2.155180 1.097363 2.606156 24 H 4.198221 4.968608 2.200756 2.744835 1.093539 25 H 4.195058 4.999344 2.206268 3.479046 1.092235 26 H 4.742469 5.166537 2.166930 2.691123 1.094711 27 H 3.358415 3.928213 2.624882 2.163748 2.952482 28 H 4.540592 4.113284 4.243418 2.808714 5.126440 29 H 3.038174 2.789917 3.611552 2.689089 4.733867 30 H 5.247134 5.134489 5.793867 4.718468 6.586318 31 H 4.610680 4.958293 4.990285 4.233649 5.517986 32 H 5.742572 5.817395 5.528815 4.365370 5.943463 33 H 5.745050 6.024598 4.545958 3.515976 4.428787 34 H 5.454226 5.779644 3.544606 2.772988 3.065705 35 H 5.733348 5.672259 4.198591 2.842212 4.291358 36 H 2.919845 2.521434 2.194486 2.759520 3.471210 37 H 4.168875 4.042619 2.165321 2.674767 2.709708 38 H 4.498109 4.541790 3.558522 4.700583 4.078280 39 H 4.485465 4.955018 2.948135 4.330847 2.824434 40 H 3.254796 3.759729 2.886179 4.318680 3.475789 11 12 13 14 15 11 C 0.000000 12 C 1.544663 0.000000 13 C 2.594947 1.531637 0.000000 14 C 1.537836 2.553980 3.132413 0.000000 15 C 3.975880 4.875484 6.273384 4.908667 0.000000 16 C 5.268961 6.223202 7.534737 6.188559 1.532554 17 H 4.038260 5.130216 5.768508 4.865084 3.866778 18 H 5.629035 6.238577 6.519900 6.666543 5.680119 19 H 6.199073 6.242888 6.504187 7.552590 6.192808 20 H 5.386710 5.080939 5.685253 6.912315 5.143752 21 H 3.375104 3.371478 4.734549 4.765039 2.631614 22 H 2.172804 2.487546 4.011652 3.280539 2.686387 23 H 2.185602 3.254596 4.607608 2.521747 2.735102 24 H 2.837866 4.323569 5.113711 3.098101 3.488941 25 H 4.175492 5.554551 6.542766 4.676685 2.793534 26 H 3.515078 4.974979 6.087101 3.631983 2.698305 27 H 1.098404 2.139168 2.768234 2.147582 4.139228 28 H 2.164975 1.100197 2.163315 2.784103 5.130743 29 H 2.158735 1.096708 2.151397 3.486116 4.593816 30 H 3.533861 2.175844 1.094780 4.135141 6.951087 31 H 2.842665 2.180248 1.096044 3.487616 6.379785 32 H 2.914984 2.193382 1.094427 2.875698 6.830234 33 H 2.194885 2.829495 2.827271 1.094071 5.888786 34 H 2.187784 3.510841 4.132050 1.094760 4.738716 35 H 2.183351 2.810323 3.500008 1.097209 5.191322 36 H 4.201314 4.767917 6.217933 5.299896 1.096385 37 H 4.185235 5.166303 6.607730 4.825439 1.098135 38 H 6.122720 6.982629 8.363868 7.025078 2.168216 39 H 5.544585 6.693546 7.936938 6.262517 2.193704 40 H 5.466166 6.305177 7.514971 6.551547 2.183296 16 17 18 19 20 16 C 0.000000 17 H 3.905727 0.000000 18 H 5.506141 2.437798 0.000000 19 H 6.158588 4.276687 2.503315 0.000000 20 H 5.469947 4.927191 4.309050 2.499905 0.000000 21 H 3.759778 4.644637 5.703443 5.271539 3.427402 22 H 4.173512 4.692158 6.271446 6.362401 4.859767 23 H 4.160576 4.561856 6.627912 7.312441 6.234417 24 H 4.117016 2.251504 4.585279 6.159724 6.166662 25 H 2.782407 2.141464 4.484805 6.092975 6.149734 26 H 3.375368 3.487946 5.899080 7.266084 6.860986 27 H 5.204734 3.192672 4.640235 5.411204 5.004900 28 H 6.588000 6.014172 7.262491 7.191723 5.777725 29 H 5.857664 4.991058 5.832275 5.480986 4.069633 30 H 8.223654 6.632753 7.148092 6.775290 5.761785 31 H 7.488694 5.217970 5.701601 5.780652 5.350446 32 H 8.131606 6.283948 7.218293 7.448409 6.744668 33 H 7.114714 5.280414 6.846434 7.759180 7.312320 34 H 5.874142 4.545047 6.587804 7.791155 7.352611 35 H 6.581218 5.801635 7.648170 8.378835 7.473596 36 H 2.138442 4.554942 6.056269 6.120562 4.666176 37 H 2.161292 4.591462 6.613806 7.254114 6.159637 38 H 1.094661 4.989752 6.467258 6.916862 6.030811 39 H 1.094049 3.747961 5.556552 6.620895 6.267145 40 H 1.093801 3.561644 4.735808 5.233530 4.720539 21 22 23 24 25 21 H 0.000000 22 H 1.727694 0.000000 23 H 3.261366 1.725994 0.000000 24 H 4.582924 3.807350 2.944626 0.000000 25 H 4.675415 4.343365 3.627796 1.765290 0.000000 26 H 4.548681 3.624339 2.333707 1.766812 1.763819 27 H 3.664844 2.884944 2.930727 2.402472 3.798042 28 H 3.606199 2.494026 3.234960 4.967974 6.142612 29 H 2.636170 2.347552 3.598034 4.613781 5.577192 30 H 5.077250 4.563528 5.405776 6.132958 7.477124 31 H 4.961408 4.451907 5.008967 4.887859 6.306354 32 H 5.554085 4.560562 4.814660 5.318277 6.897782 33 H 5.552017 4.188024 3.607026 3.695505 5.402795 34 H 5.170677 3.710887 2.511498 2.482684 4.052524 35 H 4.973473 3.324562 2.522576 3.951452 5.372279 36 H 1.927724 2.459280 3.103821 4.344747 3.818669 37 H 3.301876 2.868740 2.418069 3.703563 3.114194 38 H 4.233446 4.746501 4.798025 5.139118 3.793433 39 H 4.636423 4.778536 4.394442 3.840502 2.237753 40 H 3.739588 4.498062 4.762821 4.358966 3.056207 26 27 28 29 30 26 H 0.000000 27 H 3.583219 0.000000 28 H 5.300259 3.048223 0.000000 29 H 5.242316 2.493020 1.755197 0.000000 30 H 7.044612 3.753188 2.516103 2.459370 0.000000 31 H 6.123421 2.569639 3.081911 2.534172 1.767138 32 H 6.259029 3.189426 2.521272 3.078766 1.763447 33 H 4.531521 2.486752 3.165733 3.840501 3.844295 34 H 2.911890 2.518812 3.784254 4.323175 5.171415 35 H 4.073604 3.069027 2.591143 3.779810 4.342035 36 H 3.688455 4.472684 4.922862 4.307710 6.744160 37 H 2.433490 4.544668 5.240115 5.066476 7.318883 38 H 4.186805 6.168489 7.230130 6.571956 8.991571 39 H 3.009027 5.402233 7.099388 6.465119 8.724750 40 H 4.038302 5.230114 6.801326 5.804870 8.153097 31 32 33 34 35 31 H 0.000000 32 H 1.769121 0.000000 33 H 3.081393 2.287505 0.000000 34 H 4.322200 3.880786 1.764546 0.000000 35 H 4.123295 3.135452 1.769351 1.767636 0.000000 36 H 6.409119 6.875071 6.267574 5.336023 5.474620 37 H 6.839754 7.025611 5.879893 4.559406 4.930572 38 H 8.394979 8.972454 8.000655 6.731469 7.298981 39 H 7.834044 8.435484 7.160557 5.766000 6.714394 40 H 7.346251 8.211723 7.387381 6.316694 7.057512 36 37 38 39 40 36 H 0.000000 37 H 1.748575 0.000000 38 H 2.426016 2.505169 0.000000 39 H 3.067523 2.515058 1.762272 0.000000 40 H 2.531285 3.080559 1.768036 1.769244 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 -0.947591 -0.104637 0.235918 2 6 0 -1.409647 -0.539950 1.490801 3 6 0 -2.021971 -1.776396 1.690188 4 6 0 -2.196979 -2.637922 0.609284 5 6 0 -1.749042 -2.251563 -0.647687 6 6 0 -1.132365 -1.009986 -0.837255 7 8 0 -0.738482 -0.770229 -2.130837 8 6 0 -0.307498 1.293881 0.055521 9 6 0 1.148064 1.209940 -0.519292 10 6 0 -0.206727 2.050280 1.397771 11 6 0 2.138585 0.268643 0.223901 12 6 0 2.703619 -0.799416 -0.738373 13 6 0 3.547576 -1.890245 -0.072235 14 6 0 3.256580 1.069023 0.912681 15 6 0 -1.162153 2.165773 -0.922242 16 6 0 -2.612972 2.426519 -0.502886 17 1 0 -1.291236 0.108897 2.349542 18 1 0 -2.359111 -2.057017 2.683183 19 1 0 -2.673616 -3.604831 0.741033 20 1 0 -1.859134 -2.896102 -1.513705 21 1 0 -0.228671 0.046008 -2.171481 22 1 0 1.131740 0.933676 -1.583049 23 1 0 1.543077 2.233727 -0.524879 24 1 0 0.437912 1.531272 2.112542 25 1 0 -1.180630 2.193297 1.871096 26 1 0 0.222699 3.041706 1.221534 27 1 0 1.578237 -0.267909 1.001470 28 1 0 3.300455 -0.295959 -1.513453 29 1 0 1.864453 -1.273342 -1.261787 30 1 0 3.853206 -2.645636 -0.803343 31 1 0 2.980432 -2.401949 0.713780 32 1 0 4.458853 -1.488784 0.381828 33 1 0 3.911971 0.425961 1.507596 34 1 0 2.845329 1.829535 1.584242 35 1 0 3.879349 1.585465 0.171524 36 1 0 -1.180308 1.702875 -1.915950 37 1 0 -0.642410 3.124451 -1.051485 38 1 0 -3.133637 2.993899 -1.280877 39 1 0 -2.677792 3.008341 0.421356 40 1 0 -3.158184 1.490597 -0.350591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941099 0.4389820 0.3409827 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 1181.2648219739 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) = -661.312203589 A.U. after 7 cycles Convg = 0.6263D-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 0.000015945 -0.000014153 0.000013050 2 6 0.000009695 0.000031824 -0.000005179 3 6 -0.000006024 -0.000000018 0.000000038 4 6 0.000014992 -0.000008314 0.000005249 5 6 0.000010968 -0.000009674 -0.000002657 6 6 -0.000029591 0.000053891 0.000000887 7 8 0.000005160 -0.000035853 0.000004594 8 6 0.000020188 -0.000000738 -0.000001621 9 6 0.000005208 -0.000001248 -0.000001330 10 6 -0.000025401 -0.000028377 0.000010812 11 6 0.000011012 0.000010999 -0.000004294 12 6 0.000005493 -0.000000851 0.000010641 13 6 0.000003377 0.000000436 0.000002082 14 6 0.000004969 -0.000004467 0.000000175 15 6 -0.000004691 0.000007428 -0.000004264 16 6 -0.000002323 0.000012012 0.000000554 17 1 0.000023578 0.000003110 -0.000008501 18 1 0.000006397 0.000000630 -0.000001752 19 1 0.000004957 -0.000005221 0.000001082 20 1 0.000001364 -0.000008922 0.000004077 21 1 -0.000018949 0.000002343 -0.000009921 22 1 0.000012675 -0.000003133 0.000024711 23 1 -0.000008637 -0.000000740 -0.000008506 24 1 -0.000000568 0.000005156 -0.000014353 25 1 -0.000007504 -0.000005389 0.000006489 26 1 -0.000006006 0.000004132 -0.000004968 27 1 0.000010332 0.000005662 -0.000009369 28 1 -0.000010173 -0.000006724 -0.000007879 29 1 -0.000009570 -0.000017584 0.000003076 30 1 0.000005417 -0.000008870 0.000005827 31 1 0.000007161 0.000001276 -0.000000778 32 1 0.000002769 -0.000002291 -0.000001567 33 1 -0.000000724 0.000003330 -0.000001189 34 1 -0.000004822 0.000012502 0.000010970 35 1 -0.000008784 -0.000000894 -0.000005001 36 1 -0.000004624 -0.000006287 -0.000002486 37 1 -0.000004237 -0.000001888 -0.000001825 38 1 -0.000012523 -0.000000997 0.000001109 39 1 -0.000010482 0.000018786 -0.000008998 40 1 -0.000006024 -0.000000883 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053891 RMS 0.000011233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092314 RMS 0.000013761 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 3 2 5 4 6 7 8 9 10 Trust test= 4.16D-01 RLast= 1.24D-02 DXMaxT set to 8.02D-02 Eigenvalues --- 0.00224 0.00256 0.00324 0.00341 0.00364 Eigenvalues --- 0.00427 0.00453 0.00526 0.01032 0.01402 Eigenvalues --- 0.02053 0.02140 0.02161 0.02169 0.02213 Eigenvalues --- 0.02222 0.02237 0.02257 0.03034 0.03186 Eigenvalues --- 0.03306 0.03398 0.03850 0.04562 0.04743 Eigenvalues --- 0.04769 0.04777 0.04864 0.05256 0.05382 Eigenvalues --- 0.05423 0.05438 0.05452 0.05526 0.05592 Eigenvalues --- 0.05615 0.05642 0.06298 0.06837 0.08756 Eigenvalues --- 0.09088 0.09110 0.12493 0.12640 0.13181 Eigenvalues --- 0.15009 0.15662 0.15911 0.15993 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16049 0.16133 0.16477 0.16811 0.17019 Eigenvalues --- 0.19580 0.21698 0.21971 0.22134 0.22442 Eigenvalues --- 0.23257 0.24107 0.25531 0.27563 0.27827 Eigenvalues --- 0.28619 0.28882 0.29291 0.29697 0.29931 Eigenvalues --- 0.30923 0.31587 0.33700 0.33789 0.33904 Eigenvalues --- 0.33945 0.34050 0.34147 0.34206 0.34287 Eigenvalues --- 0.34348 0.34383 0.34414 0.34444 0.34464 Eigenvalues --- 0.34480 0.34491 0.34508 0.34535 0.34553 Eigenvalues --- 0.34813 0.35441 0.35488 0.35498 0.35920 Eigenvalues --- 0.38532 0.42977 0.44792 0.46328 0.46930 Eigenvalues --- 0.47747 0.48028 0.51660 0.565751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.34278884D-06. Quartic linear search produced a step of -0.36709. Iteration 1 RMS(Cart)= 0.00408039 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000899 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 2.65755 0.00004 -0.00002 0.00007 0.00005 2.65760 R2 2.67615 -0.00003 -0.00003 -0.00003 -0.00006 2.67609 R3 2.92640 0.00004 0.00007 0.00001 0.00008 2.92648 R4 2.63445 0.00001 -0.00004 0.00005 0.00001 2.63446 R5 2.04620 -0.00002 -0.00006 0.00003 -0.00003 2.04617 R6 2.63290 0.00002 -0.00009 0.00010 0.00001 2.63291 R7 2.05142 0.00000 -0.00002 0.00002 0.00000 2.05143 R8 2.62522 0.00000 -0.00007 0.00007 0.00001 2.62523 R9 2.05229 0.00000 -0.00002 0.00002 0.00000 2.05230 R10 2.64409 0.00000 -0.00006 0.00006 -0.00001 2.64409 R11 2.05063 0.00000 -0.00002 0.00002 0.00000 2.05062 R12 2.59518 0.00003 -0.00008 0.00022 0.00014 2.59532 R13 1.82023 0.00001 -0.00004 0.00006 0.00002 1.82025 R14 2.96158 -0.00001 -0.00009 0.00012 0.00003 2.96161 R15 2.91773 0.00001 -0.00007 0.00012 0.00005 2.91778 R16 2.95587 -0.00001 -0.00007 0.00009 0.00002 2.95589 R17 2.93943 0.00000 -0.00011 0.00014 0.00004 2.93947 R18 2.07712 0.00001 -0.00004 0.00003 -0.00001 2.07711 R19 2.07372 0.00001 -0.00001 0.00001 -0.00001 2.07371 R20 2.06649 0.00001 -0.00003 0.00003 -0.00001 2.06648 R21 2.06402 0.00000 -0.00004 0.00003 -0.00001 2.06401 R22 2.06870 0.00001 -0.00001 0.00001 0.00000 2.06871 R23 2.91899 0.00000 -0.00010 0.00013 0.00003 2.91902 R24 2.90609 0.00001 -0.00006 0.00011 0.00005 2.90614 R25 2.07568 0.00001 -0.00003 0.00001 -0.00001 2.07567 R26 2.89437 0.00000 -0.00007 0.00011 0.00005 2.89442 R27 2.07907 0.00001 -0.00004 0.00003 -0.00001 2.07906 R28 2.07248 -0.00001 0.00000 0.00001 0.00001 2.07248 R29 2.06883 0.00000 -0.00002 0.00002 0.00000 2.06884 R30 2.07122 0.00001 -0.00003 0.00003 0.00000 2.07122 R31 2.06817 0.00000 -0.00003 0.00002 0.00000 2.06817 R32 2.06749 0.00000 -0.00002 0.00002 0.00000 2.06750 R33 2.06880 0.00002 -0.00004 0.00003 -0.00001 2.06879 R34 2.07342 0.00001 -0.00003 0.00003 0.00000 2.07342 R35 2.89611 0.00000 -0.00008 0.00012 0.00005 2.89615 R36 2.07187 0.00001 -0.00003 0.00003 0.00000 2.07187 R37 2.07517 0.00000 -0.00002 0.00001 -0.00001 2.07517 R38 2.06861 0.00000 -0.00002 0.00002 0.00000 2.06861 R39 2.06745 0.00001 -0.00003 0.00003 0.00000 2.06745 R40 2.06698 0.00000 -0.00002 0.00002 -0.00001 2.06698 A1 2.02133 -0.00002 -0.00008 0.00002 -0.00006 2.02128 A2 2.11683 0.00009 0.00017 0.00002 0.00018 2.11701 A3 2.14480 -0.00007 -0.00009 -0.00004 -0.00012 2.14468 A4 2.14894 0.00000 0.00003 -0.00003 -0.00001 2.14894 A5 2.07860 0.00001 0.00004 0.00002 0.00005 2.07865 A6 2.05564 -0.00001 -0.00007 0.00002 -0.00005 2.05559 A7 2.08591 0.00001 0.00001 0.00001 0.00003 2.08594 A8 2.09037 0.00000 0.00001 -0.00002 -0.00001 2.09036 A9 2.10690 0.00000 -0.00002 0.00001 -0.00002 2.10688 A10 2.08229 -0.00001 -0.00001 -0.00001 -0.00002 2.08227 A11 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A12 2.09311 0.00000 0.00001 0.00001 0.00002 2.09313 A13 2.10771 -0.00001 0.00000 -0.00003 -0.00003 2.10768 A14 2.12257 0.00001 -0.00002 0.00004 0.00002 2.12259 A15 2.05290 0.00000 0.00002 -0.00001 0.00002 2.05292 A16 2.12013 0.00003 0.00005 0.00004 0.00009 2.12022 A17 2.17096 -0.00004 -0.00001 -0.00007 -0.00008 2.17089 A18 1.99209 0.00001 -0.00004 0.00003 -0.00001 1.99208 A19 1.91717 -0.00002 -0.00007 0.00000 -0.00007 1.91711 A20 1.95870 -0.00001 -0.00009 0.00003 -0.00007 1.95864 A21 1.94779 0.00004 0.00028 -0.00002 0.00025 1.94805 A22 1.92876 0.00000 0.00000 -0.00006 -0.00006 1.92870 A23 1.85925 -0.00001 -0.00005 0.00007 0.00002 1.85927 A24 1.88394 0.00001 -0.00008 -0.00007 -0.00014 1.88380 A25 1.88179 -0.00003 -0.00006 0.00005 -0.00001 1.88178 A26 2.03600 -0.00001 -0.00001 0.00005 0.00005 2.03604 A27 1.93332 0.00000 -0.00011 -0.00005 -0.00016 1.93316 A28 1.86108 0.00000 0.00016 -0.00008 0.00008 1.86116 A29 1.89627 0.00002 -0.00016 0.00012 -0.00004 1.89623 A30 1.91536 0.00000 0.00014 -0.00010 0.00004 1.91540 A31 1.80792 0.00000 -0.00001 0.00004 0.00003 1.80795 A32 1.95432 0.00000 -0.00003 0.00001 -0.00002 1.95430 A33 1.96349 0.00000 -0.00001 0.00002 0.00000 1.96350 A34 1.90638 0.00000 0.00001 -0.00002 -0.00002 1.90637 A35 1.88023 0.00001 0.00004 0.00000 0.00004 1.88027 A36 1.87949 0.00000 0.00002 -0.00001 0.00001 1.87951 A37 1.87649 0.00000 -0.00003 0.00001 -0.00003 1.87646 A38 1.93234 0.00000 -0.00009 0.00004 -0.00005 1.93229 A39 1.94120 -0.00001 0.00007 -0.00005 0.00003 1.94122 A40 1.88491 0.00001 -0.00002 0.00003 0.00001 1.88493 A41 1.95299 0.00002 -0.00002 0.00000 -0.00003 1.95297 A42 1.86487 0.00000 -0.00003 0.00003 0.00000 1.86487 A43 1.88393 0.00000 0.00008 -0.00004 0.00004 1.88397 A44 2.00763 0.00001 -0.00001 0.00002 0.00000 2.00763 A45 1.89748 0.00000 0.00000 0.00000 0.00000 1.89748 A46 1.89254 0.00000 -0.00003 0.00001 -0.00002 1.89252 A47 1.91069 0.00000 0.00002 -0.00002 0.00000 1.91069 A48 1.89803 0.00000 -0.00001 -0.00002 -0.00003 1.89800 A49 1.85106 0.00000 0.00004 0.00001 0.00005 1.85111 A50 1.93349 -0.00001 0.00002 -0.00004 -0.00002 1.93347 A51 1.93829 0.00000 -0.00002 0.00001 -0.00001 1.93828 A52 1.95843 0.00000 -0.00003 0.00001 -0.00002 1.95841 A53 1.87679 0.00000 0.00001 0.00001 0.00002 1.87680 A54 1.87310 0.00000 0.00000 0.00001 0.00002 1.87312 A55 1.88029 0.00000 0.00001 0.00000 0.00002 1.88031 A56 1.95318 0.00001 -0.00002 -0.00001 -0.00002 1.95316 A57 1.94250 -0.00002 0.00003 -0.00002 0.00001 1.94251 A58 1.93378 0.00001 -0.00006 0.00002 -0.00004 1.93374 A59 1.87526 0.00000 0.00002 0.00000 0.00002 1.87528 A60 1.87964 -0.00001 0.00001 0.00001 0.00001 1.87965 A61 1.87613 0.00000 0.00002 0.00000 0.00002 1.87614 A62 2.02756 -0.00003 0.00001 0.00000 0.00001 2.02757 A63 1.91799 0.00001 -0.00003 -0.00003 -0.00006 1.91794 A64 1.87715 0.00000 0.00001 -0.00002 -0.00001 1.87715 A65 1.87986 0.00002 -0.00003 0.00005 0.00002 1.87988 A66 1.90893 0.00000 -0.00001 -0.00002 -0.00003 1.90890 A67 1.84393 -0.00001 0.00004 0.00002 0.00006 1.84400 A68 1.92195 0.00000 0.00003 -0.00004 -0.00002 1.92194 A69 1.95814 -0.00001 -0.00004 0.00001 -0.00003 1.95811 A70 1.94377 0.00000 -0.00002 0.00002 -0.00001 1.94377 A71 1.87191 0.00001 0.00001 0.00001 0.00002 1.87193 A72 1.88113 0.00000 0.00001 0.00001 0.00002 1.88115 A73 1.88377 0.00000 0.00002 -0.00001 0.00002 1.88379 D1 -0.00695 -0.00001 -0.00010 -0.00006 -0.00016 -0.00711 D2 3.13699 -0.00001 -0.00017 -0.00004 -0.00021 3.13678 D3 3.11253 0.00000 0.00006 0.00002 0.00008 3.11261 D4 -0.02672 0.00000 0.00000 0.00004 0.00004 -0.02668 D5 0.00987 0.00001 0.00011 0.00006 0.00017 0.01003 D6 -3.13178 0.00001 0.00009 0.00008 0.00017 -3.13161 D7 -3.10922 0.00000 -0.00007 -0.00002 -0.00009 -3.10931 D8 0.03232 0.00000 -0.00008 0.00000 -0.00008 0.03224 D9 2.12962 0.00000 -0.00024 0.00111 0.00087 2.13049 D10 0.04409 0.00000 -0.00031 0.00102 0.00071 0.04480 D11 -2.04973 0.00001 -0.00041 0.00101 0.00060 -2.04913 D12 -1.03568 0.00000 -0.00006 0.00119 0.00113 -1.03455 D13 -3.12121 0.00000 -0.00013 0.00110 0.00098 -3.12023 D14 1.06816 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-3.00850 0.00000 0.00016 0.00172 0.00189 -3.00661 D70 1.12549 0.00000 0.00015 0.00174 0.00188 1.12737 D71 -0.87963 0.00001 0.00012 0.00172 0.00184 -0.87779 D72 1.09846 0.00001 0.00015 0.00176 0.00191 1.10037 D73 -1.05073 0.00001 0.00013 0.00178 0.00191 -1.04883 D74 -3.05585 0.00001 0.00010 0.00176 0.00187 -3.05398 D75 -0.96007 0.00001 0.00008 0.00180 0.00187 -0.95820 D76 -3.10927 0.00001 0.00006 0.00181 0.00187 -3.10739 D77 1.16881 0.00001 0.00003 0.00180 0.00183 1.17063 D78 3.05872 0.00000 0.00024 -0.00018 0.00007 3.05879 D79 0.96018 0.00000 0.00021 -0.00016 0.00005 0.96023 D80 -1.12637 0.00000 0.00020 -0.00016 0.00004 -1.12633 D81 -1.05317 -0.00001 0.00017 -0.00017 0.00000 -1.05317 D82 3.13148 0.00000 0.00013 -0.00015 -0.00002 3.13145 D83 1.04492 0.00000 0.00013 -0.00015 -0.00003 1.04490 D84 0.99395 0.00000 0.00017 -0.00016 0.00001 0.99396 D85 -1.10459 0.00000 0.00014 -0.00014 -0.00001 -1.10460 D86 3.09204 0.00001 0.00013 -0.00014 -0.00001 3.09203 D87 3.07266 0.00000 -0.00003 0.00016 0.00013 3.07279 D88 0.98823 0.00000 -0.00004 0.00017 0.00013 0.98836 D89 -1.11741 0.00000 -0.00003 0.00015 0.00013 -1.11728 D90 -1.06839 0.00000 -0.00002 0.00015 0.00013 -1.06826 D91 3.13037 0.00000 -0.00003 0.00016 0.00013 3.13050 D92 1.02473 0.00000 -0.00002 0.00015 0.00013 1.02486 D93 0.94675 0.00000 0.00003 0.00014 0.00017 0.94693 D94 -1.13767 0.00000 0.00002 0.00015 0.00017 -1.13750 D95 3.03987 0.00000 0.00003 0.00014 0.00017 3.04004 D96 -3.08474 -0.00001 0.00006 -0.00034 -0.00028 -3.08502 D97 1.11490 -0.00001 0.00006 -0.00033 -0.00028 1.11462 D98 -0.99890 -0.00001 0.00007 -0.00034 -0.00027 -0.99917 D99 -0.92571 0.00000 0.00001 -0.00034 -0.00033 -0.92604 D100 -3.00926 0.00000 0.00001 -0.00033 -0.00033 -3.00959 D101 1.16013 0.00000 0.00002 -0.00034 -0.00032 1.15981 D102 1.07022 0.00000 0.00004 -0.00030 -0.00026 1.06996 D103 -1.01333 0.00000 0.00004 -0.00029 -0.00025 -1.01359 D104 -3.12712 0.00000 0.00005 -0.00030 -0.00025 -3.12737 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.018634 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy=-3.369972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006660 0.016954 0.009619 2 6 0 0.003954 1.423225 0.023542 3 6 0 1.170017 2.187261 0.031081 4 6 0 2.408671 1.549348 0.026590 5 6 0 2.458536 0.161193 0.005531 6 6 0 1.282662 -0.597048 -0.005552 7 8 0 1.489921 -1.954452 -0.031768 8 6 0 -1.314529 -0.790374 0.039998 9 6 0 -1.454615 -1.744541 -1.195361 10 6 0 -2.548576 0.137398 0.020608 11 6 0 -1.262701 -1.101886 -2.598834 12 6 0 -0.130201 -1.810762 -3.374055 13 6 0 0.269133 -1.142374 -4.693060 14 6 0 -2.580678 -1.091217 -3.391201 15 6 0 -1.393026 -1.664276 1.334918 16 6 0 -1.345157 -0.906128 2.665977 17 1 0 -0.943180 1.947921 0.030929 18 1 0 1.104378 3.270780 0.042718 19 1 0 3.329829 2.124551 0.034768 20 1 0 3.402446 -0.373996 -0.006432 21 1 0 0.649833 -2.411289 -0.147426 22 1 0 -0.772396 -2.601614 -1.105039 23 1 0 -2.450838 -2.199917 -1.129238 24 1 0 -2.597755 0.733805 -0.894651 25 1 0 -2.566918 0.826325 0.867960 26 1 0 -3.457532 -0.470622 0.070641 27 1 0 -0.946108 -0.060037 -2.454631 28 1 0 -0.431696 -2.851167 -3.566619 29 1 0 0.752403 -1.865740 -2.725392 30 1 0 1.120043 -1.659259 -5.148395 31 1 0 0.564074 -0.099068 -4.532339 32 1 0 -0.545577 -1.149695 -5.423787 33 1 0 -2.478560 -0.567393 -4.346279 34 1 0 -3.378717 -0.595848 -2.828859 35 1 0 -2.914428 -2.114149 -3.605876 36 1 0 -0.578461 -2.398117 1.339613 37 1 0 -2.319937 -2.250813 1.282935 38 1 0 -1.348593 -1.612680 3.502074 39 1 0 -2.207111 -0.245060 2.796232 40 1 0 -0.439371 -0.298238 2.746060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406343 0.000000 3 C 2.462538 1.394098 0.000000 4 C 2.849241 2.408024 1.393275 0.000000 5 C 2.456119 2.760077 2.401226 1.389210 0.000000 6 C 1.416125 2.391118 2.786828 2.424035 1.399190 7 O 2.467431 3.690509 4.154524 3.622723 2.327135 8 C 1.548626 2.576566 3.878061 4.397351 3.891361 9 C 2.586536 3.694306 4.883844 5.221863 4.515166 10 C 2.558096 2.858106 4.246172 5.154409 5.007191 11 C 3.109198 3.854538 4.863441 5.234584 4.714414 12 C 3.848185 4.692583 5.410148 5.413002 4.691670 13 C 4.850580 5.375775 5.849408 5.839357 5.345048 14 C 4.414515 4.966208 6.043852 6.599052 6.204837 15 C 2.557747 3.633720 4.806612 5.147038 4.464766 16 C 3.120212 3.772061 4.778894 5.204512 4.762901 17 H 2.152042 1.082785 2.126708 3.375468 3.842488 18 H 3.434162 2.150525 1.085568 2.159808 3.391853 19 H 3.935232 3.399033 2.160725 1.086028 2.148204 20 H 3.418254 3.844561 3.397820 2.165163 1.085143 21 H 2.516883 3.892286 4.631319 4.337100 3.148407 22 H 2.950642 4.251558 5.291225 5.350725 4.393790 23 H 3.500116 4.525712 5.805538 6.245619 5.564575 24 H 2.848606 2.843813 4.143142 5.155395 5.167620 25 H 2.831102 2.771050 4.064136 5.097760 5.142118 26 H 3.498868 3.945981 5.336677 6.204398 5.950067 27 H 2.643146 3.040399 3.963218 4.472261 4.206298 28 H 4.605187 5.599060 6.394895 6.351643 5.494361 29 H 3.403081 4.351335 4.919285 4.688226 3.804904 30 H 5.536643 6.123422 6.451758 6.223840 5.627483 31 H 4.577505 4.836028 5.139968 5.186872 4.924326 32 H 5.584617 6.049405 6.620735 6.761585 6.341973 33 H 5.048924 5.405624 6.329417 6.891125 6.621481 34 H 4.460186 4.863673 6.051110 6.800685 6.533024 35 H 5.113332 5.848303 6.957894 7.412922 6.862084 36 H 2.818478 4.083370 5.078891 5.121472 4.189654 37 H 3.489578 4.526046 5.783028 6.195107 5.503030 38 H 4.085298 4.811059 5.729812 6.016181 5.465041 39 H 3.568564 3.919158 4.996723 5.674175 5.451727 40 H 2.790412 3.251473 4.017331 4.349762 4.014903 6 7 8 9 10 6 C 0.000000 7 O 1.373386 0.000000 8 C 2.604775 3.037296 0.000000 9 C 3.197667 3.173059 1.567218 0.000000 10 C 3.901087 4.548410 1.544023 2.493397 0.000000 11 C 3.668630 3.859226 2.657661 1.555498 3.170296 12 C 3.849168 3.717031 3.754941 2.550522 4.600826 13 C 4.826734 4.886455 5.003372 3.945607 5.638791 14 C 5.160641 5.347966 3.669710 2.552756 3.626426 15 C 3.177285 3.203656 1.564188 2.532301 2.511720 16 C 3.760057 4.051478 2.628707 3.952828 3.087902 17 H 3.381209 4.599177 2.763375 3.924237 2.419793 18 H 3.872236 5.239966 4.726954 5.764958 4.812758 19 H 3.405821 4.475260 5.483327 6.274871 6.205209 20 H 2.131487 2.481176 4.735545 5.184881 5.973016 21 H 1.926673 0.963236 2.553667 2.443650 4.093148 22 H 3.074154 2.586273 2.210342 1.099161 3.453127 23 H 4.215552 4.098082 2.155255 1.097360 2.606673 24 H 4.197535 4.967936 2.200763 2.745796 1.093534 25 H 4.196222 5.000017 2.206290 3.479061 1.092228 26 H 4.742492 5.166191 2.166943 2.690224 1.094712 27 H 3.354666 3.923431 2.625319 2.163769 2.955282 28 H 4.549865 4.122120 4.246640 2.809599 5.126490 29 H 3.047669 2.794175 3.616076 2.688236 4.738095 30 H 5.253910 5.138465 5.796682 4.718328 6.588272 31 H 4.610439 4.955277 4.991325 4.232979 5.520310 32 H 5.745011 5.819344 5.529318 4.365751 5.942226 33 H 5.743656 6.023934 4.543580 3.516024 4.423950 34 H 5.449726 5.776950 3.539640 2.773081 3.057163 35 H 5.734065 5.674332 4.195767 2.842225 4.284238 36 H 2.918407 2.521057 2.194455 2.760598 3.471306 37 H 4.168195 4.041199 2.165321 2.673395 2.710959 38 H 4.500939 4.545548 3.558555 4.700481 4.077173 39 H 4.489143 4.958594 2.948032 4.329839 2.822581 40 H 3.259763 3.765839 2.886325 4.319412 3.473704 11 12 13 14 15 11 C 0.000000 12 C 1.544677 0.000000 13 C 2.594983 1.531661 0.000000 14 C 1.537863 2.553992 3.133508 0.000000 15 C 3.975886 4.877561 6.274685 4.906640 0.000000 16 C 5.269094 6.227074 7.537716 6.184673 1.532579 17 H 4.039687 5.136394 5.773708 4.860940 3.866616 18 H 5.630370 6.246646 6.526957 6.663217 5.679929 19 H 6.199765 6.251285 6.510992 7.550663 6.192815 20 H 5.386462 5.087708 5.689687 6.911501 5.143986 21 H 3.373681 3.373458 4.734751 4.764543 2.632232 22 H 2.172788 2.487226 4.010992 3.282944 2.686480 23 H 2.185647 3.252076 4.606242 2.522410 2.734583 24 H 2.838374 4.325631 5.115369 3.092533 3.489003 25 H 4.175840 5.557563 6.545526 4.670933 2.792699 26 H 3.513100 4.973231 6.085403 3.624688 2.699146 27 H 1.098397 2.139178 2.767459 2.147630 4.139323 28 H 2.164985 1.100192 2.163331 2.783221 5.133997 29 H 2.158735 1.096711 2.151401 3.486060 4.596691 30 H 3.533892 2.175855 1.094782 4.135908 6.953336 31 H 2.842744 2.180260 1.096043 3.489415 6.380032 32 H 2.914946 2.193388 1.094426 2.876884 6.831036 33 H 2.194894 2.829484 2.828547 1.094072 5.887065 34 H 2.187809 3.510856 4.132886 1.094754 4.735139 35 H 2.183349 2.810286 3.501625 1.097208 5.189267 36 H 4.202352 4.771225 6.220004 5.300704 1.096385 37 H 4.184006 5.164895 6.606393 4.822882 1.098131 38 H 6.122857 6.986048 8.366508 7.021909 2.168226 39 H 5.543717 6.696075 7.938920 6.256186 2.193707 40 H 5.467323 6.311824 7.520310 6.548282 2.183310 16 17 18 19 20 16 C 0.000000 17 H 3.905209 0.000000 18 H 5.507111 2.437742 0.000000 19 H 6.161474 4.276659 2.503305 0.000000 20 H 5.473999 4.927186 4.309052 2.499942 0.000000 21 H 3.763075 4.644590 5.703392 5.271567 3.427436 22 H 4.174121 4.692320 6.270937 6.361136 4.857832 23 H 4.159336 4.563287 6.628844 7.312458 6.233427 24 H 4.115392 2.251310 4.584833 6.159078 6.165920 25 H 2.779740 2.143625 4.487182 6.095180 6.151312 26 H 3.374546 3.488968 5.899991 7.266669 6.861091 27 H 5.205356 3.195295 4.640645 5.408619 5.000217 28 H 6.592635 6.019569 7.270837 7.202557 5.788950 29 H 5.864083 5.001632 5.845525 5.494000 4.079311 30 H 8.228537 6.640334 7.159133 6.787161 5.770706 31 H 7.490811 5.223542 5.707797 5.783800 5.349371 32 H 8.132831 6.285479 7.221193 7.452200 6.748062 33 H 7.111334 5.276755 6.843414 7.757417 7.311491 34 H 5.867270 4.536628 6.579886 7.784954 7.348434 35 H 6.577086 5.797636 7.645947 8.379237 7.475763 36 H 2.138480 4.553430 6.053948 6.118160 4.664389 37 H 2.161291 4.592641 6.614534 7.254073 6.158780 38 H 1.094663 4.989097 6.467797 6.919301 6.034594 39 H 1.094049 3.748812 5.559581 6.625590 6.272056 40 H 1.093797 3.559634 4.735939 5.237163 4.726681 21 22 23 24 25 21 H 0.000000 22 H 1.725104 0.000000 23 H 3.259263 1.726010 0.000000 24 H 4.582225 3.808046 2.946751 0.000000 25 H 4.675537 4.343248 3.627729 1.765307 0.000000 26 H 4.547987 3.623990 2.333153 1.766819 1.763798 27 H 3.660411 2.882913 2.932570 2.406587 3.801615 28 H 3.613042 2.497544 3.231391 4.968223 6.143990 29 H 2.637054 2.343516 3.594459 4.618745 5.583663 30 H 5.079009 4.562684 5.403436 6.135398 7.481199 31 H 4.957941 4.449188 5.008429 4.891177 6.310522 32 H 5.555233 4.561919 4.814160 5.317149 6.897576 33 H 5.551321 4.189831 3.607666 3.690671 5.398013 34 H 5.168668 3.713160 2.514500 2.473668 4.043274 35 H 4.975251 3.328680 2.521112 3.944853 5.364919 36 H 1.928774 2.460761 3.104884 4.344930 3.817518 37 H 3.300185 2.867117 2.416258 3.704997 3.114800 38 H 4.236784 4.747156 4.796754 5.137858 3.790992 39 H 4.638944 4.778250 4.392059 3.838411 2.235075 40 H 3.744812 4.499713 4.762387 4.356434 3.052599 26 27 28 29 30 26 H 0.000000 27 H 3.585084 0.000000 28 H 5.296446 3.048203 0.000000 29 H 5.242872 2.493755 1.755225 0.000000 30 H 7.043109 3.752713 2.516059 2.459417 0.000000 31 H 6.123626 2.568860 3.081918 2.534098 1.767151 32 H 6.255347 3.188051 2.521319 3.078767 1.763459 33 H 4.525144 2.486796 3.164356 3.840846 3.845192 34 H 2.903272 2.518875 3.783608 4.323134 5.172034 35 H 4.063609 3.069044 2.590116 3.779234 4.343184 36 H 3.689793 4.471920 4.929290 4.310324 6.747227 37 H 2.435746 4.544921 5.238707 5.065001 7.317472 38 H 4.186485 6.168876 7.234706 6.577200 8.995941 39 H 3.007204 5.403325 7.101392 6.470986 8.728517 40 H 4.036940 5.230747 6.809363 5.814997 8.161285 31 32 33 34 35 31 H 0.000000 32 H 1.769131 0.000000 33 H 3.084084 2.288345 0.000000 34 H 4.323684 3.881634 1.764556 0.000000 35 H 4.125393 3.137902 1.769360 1.767642 0.000000 36 H 6.408653 6.877734 6.268277 5.335331 5.476791 37 H 6.838489 7.024310 5.877679 4.557057 4.926719 38 H 8.396494 8.973862 7.997881 6.725776 7.295633 39 H 7.836372 8.434914 7.154931 5.756506 6.706771 40 H 7.349943 8.214784 7.384579 6.309362 7.054824 36 37 38 39 40 36 H 0.000000 37 H 1.748613 0.000000 38 H 2.426160 2.505056 0.000000 39 H 3.067555 2.515123 1.762286 0.000000 40 H 2.531192 3.080554 1.768049 1.769252 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 -0.948583 -0.105092 0.235490 2 6 0 -1.411872 -0.539267 1.490343 3 6 0 -2.024750 -1.775372 1.690180 4 6 0 -2.199042 -2.637757 0.609841 5 6 0 -1.749774 -2.252597 -0.647026 6 6 0 -1.132550 -1.011358 -0.837006 7 8 0 -0.737234 -0.772813 -2.130455 8 6 0 -0.307749 1.293026 0.054270 9 6 0 1.147771 1.207887 -0.520521 10 6 0 -0.206604 2.050554 1.395884 11 6 0 2.138190 0.267480 0.223978 12 6 0 2.709381 -0.796826 -0.738842 13 6 0 3.551763 -1.888476 -0.072001 14 6 0 3.251717 1.069189 0.918485 15 6 0 -1.161821 2.164593 -0.924309 16 6 0 -2.611513 2.429503 -0.503577 17 1 0 -1.293995 0.110162 2.348697 18 1 0 -2.362862 -2.055082 2.683105 19 1 0 -2.676078 -3.604418 0.741974 20 1 0 -1.859187 -2.897835 -1.512608 21 1 0 -0.227093 0.043227 -2.171199 22 1 0 1.131146 0.929875 -1.583812 23 1 0 1.543040 2.231561 -0.527844 24 1 0 0.436272 1.530875 2.111748 25 1 0 -1.180631 2.196150 1.868149 26 1 0 0.225096 3.040886 1.219044 27 1 0 1.576556 -0.272369 0.998320 28 1 0 3.309166 -0.290142 -1.509526 29 1 0 1.873399 -1.270392 -1.267656 30 1 0 3.862087 -2.641107 -0.803980 31 1 0 2.981575 -2.403479 0.709643 32 1 0 4.460204 -1.487042 0.387733 33 1 0 3.906739 0.426437 1.514142 34 1 0 2.836168 1.827051 1.590387 35 1 0 3.875659 1.588971 0.180658 36 1 0 -1.182327 1.699438 -1.916917 37 1 0 -0.640157 3.121833 -1.056399 38 1 0 -3.131881 2.996519 -1.282035 39 1 0 -2.673762 3.013324 0.419581 40 1 0 -3.158652 1.495136 -0.348690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5940349 0.4386962 0.3408402 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 1181.1562697212 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) = -661.312203613 A.U. after 7 cycles Convg = 0.9575D-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 -0.000016109 0.000006551 0.000003255 2 6 0.000001895 0.000007060 0.000006896 3 6 -0.000010169 0.000000039 0.000002806 4 6 0.000013457 -0.000015187 0.000000759 5 6 0.000005637 -0.000001905 -0.000000465 6 6 -0.000004551 -0.000025568 -0.000003557 7 8 0.000012225 0.000011238 0.000011555 8 6 -0.000010148 -0.000001708 -0.000001635 9 6 0.000014934 0.000025948 -0.000011508 10 6 0.000015734 -0.000008309 -0.000009673 11 6 -0.000010336 0.000005935 0.000009604 12 6 -0.000011473 -0.000014947 -0.000003512 13 6 -0.000007985 -0.000007837 0.000014417 14 6 0.000004855 0.000007510 0.000006293 15 6 0.000002900 0.000007247 0.000004927 16 6 0.000000937 -0.000001300 -0.000016206 17 1 -0.000007202 0.000000649 -0.000000039 18 1 0.000004914 -0.000000924 -0.000001283 19 1 0.000004140 -0.000005927 0.000001809 20 1 0.000000727 -0.000009721 0.000003631 21 1 0.000003294 0.000011246 0.000000686 22 1 -0.000016241 -0.000005833 0.000008872 23 1 -0.000010087 -0.000006504 -0.000017921 24 1 0.000002117 0.000002230 -0.000005367 25 1 0.000007693 0.000017166 -0.000006629 26 1 -0.000003787 0.000006103 0.000006301 27 1 0.000011514 0.000008032 0.000005877 28 1 0.000006363 -0.000010387 0.000003116 29 1 0.000010812 -0.000000383 0.000010522 30 1 0.000002469 -0.000008719 0.000001996 31 1 0.000006808 -0.000001570 0.000000035 32 1 -0.000001418 -0.000000489 -0.000004441 33 1 0.000010178 0.000004406 -0.000006833 34 1 0.000000616 -0.000006131 -0.000012207 35 1 -0.000000252 -0.000004437 -0.000006970 36 1 -0.000007440 -0.000004144 -0.000007335 37 1 -0.000017837 0.000004399 0.000007102 38 1 -0.000006591 0.000001906 -0.000000252 39 1 -0.000004065 0.000008752 0.000003800 40 1 0.000001472 0.000005510 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025948 RMS 0.000008502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049692 RMS 0.000009195 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 3 2 5 4 6 7 8 9 10 11 Trust test= 7.02D-02 RLast= 2.17D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00199 0.00241 0.00336 0.00339 0.00361 Eigenvalues --- 0.00422 0.00457 0.00536 0.01058 0.01402 Eigenvalues --- 0.02053 0.02132 0.02158 0.02170 0.02213 Eigenvalues --- 0.02222 0.02237 0.02257 0.03024 0.03282 Eigenvalues --- 0.03307 0.03432 0.03910 0.04558 0.04752 Eigenvalues --- 0.04767 0.04796 0.04904 0.05268 0.05381 Eigenvalues --- 0.05422 0.05437 0.05459 0.05538 0.05592 Eigenvalues --- 0.05617 0.05642 0.06335 0.06830 0.08756 Eigenvalues --- 0.09094 0.09112 0.12515 0.12685 0.13273 Eigenvalues --- 0.15236 0.15623 0.15919 0.15986 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16032 Eigenvalues --- 0.16102 0.16182 0.16423 0.16836 0.17395 Eigenvalues --- 0.19599 0.21807 0.21992 0.22107 0.22444 Eigenvalues --- 0.23520 0.23955 0.25561 0.27588 0.27829 Eigenvalues --- 0.28631 0.28886 0.29299 0.29696 0.29962 Eigenvalues --- 0.31210 0.32321 0.33653 0.33796 0.33905 Eigenvalues --- 0.33954 0.34057 0.34145 0.34239 0.34278 Eigenvalues --- 0.34355 0.34411 0.34431 0.34442 0.34465 Eigenvalues --- 0.34478 0.34504 0.34509 0.34536 0.34556 Eigenvalues --- 0.34809 0.35441 0.35487 0.35497 0.35921 Eigenvalues --- 0.38301 0.43206 0.44993 0.46235 0.46716 Eigenvalues --- 0.47700 0.48558 0.51505 0.570171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.08329483D-07. Quartic linear search produced a step of -0.56989. Iteration 1 RMS(Cart)= 0.00231674 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000338 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 2.65760 0.00000 -0.00003 0.00006 0.00003 2.65763 R2 2.67609 0.00002 0.00003 -0.00005 -0.00002 2.67607 R3 2.92648 0.00000 -0.00004 0.00008 0.00004 2.92652 R4 2.63446 0.00000 -0.00001 0.00001 0.00000 2.63447 R5 2.04617 0.00001 0.00002 -0.00002 0.00000 2.04617 R6 2.63291 0.00001 0.00000 0.00004 0.00004 2.63294 R7 2.05143 0.00000 0.00000 0.00001 0.00000 2.05143 R8 2.62523 0.00000 0.00000 -0.00001 -0.00001 2.62522 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64409 0.00000 0.00000 0.00000 0.00000 2.64409 R11 2.05062 0.00000 0.00000 0.00001 0.00001 2.05063 R12 2.59532 -0.00002 -0.00008 0.00005 -0.00004 2.59529 R13 1.82025 -0.00001 -0.00001 0.00001 0.00000 1.82025 R14 2.96161 0.00000 -0.00002 0.00002 0.00000 2.96162 R15 2.91778 -0.00002 -0.00003 -0.00001 -0.00004 2.91775 R16 2.95589 0.00000 -0.00001 -0.00005 -0.00006 2.95583 R17 2.93947 -0.00002 -0.00002 0.00000 -0.00002 2.93944 R18 2.07711 0.00000 0.00001 0.00003 0.00003 2.07715 R19 2.07371 0.00001 0.00000 0.00002 0.00002 2.07373 R20 2.06648 0.00000 0.00000 0.00002 0.00003 2.06651 R21 2.06401 0.00001 0.00001 0.00001 0.00002 2.06403 R22 2.06871 0.00000 0.00000 0.00001 0.00001 2.06871 R23 2.91902 0.00000 -0.00002 0.00000 -0.00002 2.91900 R24 2.90614 0.00000 -0.00003 0.00002 -0.00001 2.90613 R25 2.07567 0.00001 0.00001 0.00002 0.00003 2.07570 R26 2.89442 -0.00001 -0.00003 -0.00001 -0.00003 2.89439 R27 2.07906 0.00001 0.00001 0.00002 0.00003 2.07909 R28 2.07248 0.00001 0.00000 0.00000 0.00000 2.07248 R29 2.06884 0.00000 0.00000 0.00001 0.00000 2.06884 R30 2.07122 0.00000 0.00000 0.00001 0.00001 2.07124 R31 2.06817 0.00001 0.00000 0.00001 0.00002 2.06818 R32 2.06750 0.00001 0.00000 0.00001 0.00001 2.06750 R33 2.06879 -0.00001 0.00001 0.00001 0.00002 2.06880 R34 2.07342 0.00001 0.00000 0.00002 0.00002 2.07345 R35 2.89615 -0.00001 -0.00003 0.00000 -0.00003 2.89613 R36 2.07187 0.00000 0.00000 0.00002 0.00002 2.07188 R37 2.07517 0.00001 0.00000 0.00002 0.00002 2.07519 R38 2.06861 0.00000 0.00000 0.00001 0.00001 2.06862 R39 2.06745 0.00000 0.00000 0.00003 0.00003 2.06748 R40 2.06698 0.00001 0.00000 0.00000 0.00000 2.06698 A1 2.02128 0.00000 0.00003 -0.00005 -0.00002 2.02125 A2 2.11701 -0.00005 -0.00011 0.00016 0.00005 2.11706 A3 2.14468 0.00005 0.00007 -0.00010 -0.00003 2.14465 A4 2.14894 0.00000 0.00000 -0.00001 -0.00001 2.14893 A5 2.07865 -0.00001 -0.00003 0.00003 0.00000 2.07866 A6 2.05559 0.00000 0.00003 -0.00002 0.00000 2.05560 A7 2.08594 0.00000 -0.00002 0.00003 0.00001 2.08595 A8 2.09036 0.00000 0.00001 -0.00001 -0.00001 2.09035 A9 2.10688 0.00000 0.00001 -0.00001 0.00000 2.10688 A10 2.08227 0.00000 0.00001 -0.00002 0.00000 2.08227 A11 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A12 2.09313 0.00000 -0.00001 0.00001 0.00000 2.09313 A13 2.10768 0.00000 0.00002 -0.00004 -0.00002 2.10766 A14 2.12259 0.00000 -0.00001 0.00004 0.00003 2.12261 A15 2.05292 0.00000 -0.00001 0.00000 -0.00001 2.05291 A16 2.12022 0.00000 -0.00005 0.00009 0.00004 2.12026 A17 2.17089 0.00003 0.00004 -0.00007 -0.00003 2.17086 A18 1.99208 -0.00003 0.00001 -0.00002 -0.00002 1.99206 A19 1.91711 -0.00001 0.00004 -0.00016 -0.00012 1.91698 A20 1.95864 0.00001 0.00004 0.00014 0.00018 1.95881 A21 1.94805 -0.00003 -0.00014 0.00014 0.00000 1.94804 A22 1.92870 0.00000 0.00003 -0.00003 0.00001 1.92871 A23 1.85927 0.00001 -0.00001 -0.00007 -0.00008 1.85919 A24 1.88380 -0.00001 0.00008 -0.00008 0.00000 1.88380 A25 1.88178 0.00001 0.00001 -0.00012 -0.00011 1.88167 A26 2.03604 0.00001 -0.00003 0.00008 0.00005 2.03609 A27 1.93316 -0.00001 0.00009 -0.00004 0.00005 1.93321 A28 1.86116 0.00001 -0.00005 -0.00004 -0.00009 1.86107 A29 1.89623 0.00000 0.00002 0.00021 0.00024 1.89647 A30 1.91540 -0.00001 -0.00002 -0.00018 -0.00020 1.91520 A31 1.80795 0.00000 -0.00002 -0.00006 -0.00008 1.80787 A32 1.95430 0.00000 0.00001 -0.00002 -0.00001 1.95429 A33 1.96350 0.00000 0.00000 0.00000 0.00000 1.96350 A34 1.90637 0.00000 0.00001 0.00000 0.00001 1.90638 A35 1.88027 0.00000 -0.00002 0.00004 0.00002 1.88029 A36 1.87951 0.00000 -0.00001 0.00001 0.00000 1.87951 A37 1.87646 0.00000 0.00002 -0.00003 -0.00002 1.87645 A38 1.93229 -0.00001 0.00003 -0.00005 -0.00002 1.93227 A39 1.94122 0.00002 -0.00002 -0.00002 -0.00004 1.94118 A40 1.88493 0.00000 -0.00001 0.00004 0.00004 1.88496 A41 1.95297 -0.00002 0.00001 -0.00007 -0.00006 1.95291 A42 1.86487 0.00001 0.00000 0.00011 0.00010 1.86498 A43 1.88397 0.00000 -0.00002 0.00001 -0.00001 1.88396 A44 2.00763 -0.00002 0.00000 -0.00004 -0.00005 2.00759 A45 1.89748 0.00001 0.00000 0.00000 0.00000 1.89748 A46 1.89252 0.00000 0.00001 0.00004 0.00005 1.89257 A47 1.91069 0.00000 0.00000 -0.00002 -0.00002 1.91067 A48 1.89800 0.00001 0.00002 0.00003 0.00004 1.89805 A49 1.85111 0.00000 -0.00003 0.00000 -0.00003 1.85108 A50 1.93347 0.00000 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-0.00108 0.00008 -0.00099 -3.00761 D70 1.12737 0.00000 -0.00107 0.00014 -0.00094 1.12644 D71 -0.87779 0.00000 -0.00105 0.00012 -0.00093 -0.87871 D72 1.10037 -0.00001 -0.00109 0.00021 -0.00088 1.09949 D73 -1.04883 -0.00001 -0.00109 0.00026 -0.00083 -1.04965 D74 -3.05398 -0.00001 -0.00106 0.00024 -0.00082 -3.05480 D75 -0.95820 -0.00001 -0.00107 0.00017 -0.00090 -0.95910 D76 -3.10739 0.00000 -0.00107 0.00022 -0.00084 -3.10824 D77 1.17063 -0.00001 -0.00104 0.00021 -0.00084 1.16980 D78 3.05879 0.00001 -0.00004 -0.00036 -0.00040 3.05839 D79 0.96023 0.00001 -0.00003 -0.00034 -0.00037 0.95986 D80 -1.12633 0.00000 -0.00003 -0.00036 -0.00038 -1.12671 D81 -1.05317 0.00000 0.00000 -0.00050 -0.00050 -1.05367 D82 3.13145 -0.00001 0.00001 -0.00048 -0.00047 3.13099 D83 1.04490 -0.00001 0.00001 -0.00050 -0.00048 1.04442 D84 0.99396 0.00000 -0.00001 -0.00041 -0.00041 0.99355 D85 -1.10460 0.00000 0.00000 -0.00039 -0.00038 -1.10498 D86 3.09203 -0.00001 0.00001 -0.00040 -0.00040 3.09163 D87 3.07279 0.00000 -0.00007 0.00020 0.00012 3.07291 D88 0.98836 0.00000 -0.00007 0.00021 0.00014 0.98850 D89 -1.11728 0.00000 -0.00007 0.00019 0.00012 -1.11716 D90 -1.06826 0.00000 -0.00008 0.00015 0.00007 -1.06818 D91 3.13050 0.00000 -0.00007 0.00017 0.00009 3.13059 D92 1.02486 0.00000 -0.00007 0.00014 0.00007 1.02493 D93 0.94693 0.00000 -0.00010 0.00015 0.00005 0.94698 D94 -1.13750 0.00000 -0.00010 0.00017 0.00007 -1.13743 D95 3.04004 0.00000 -0.00010 0.00014 0.00004 3.04009 D96 -3.08502 0.00000 0.00016 -0.00054 -0.00038 -3.08540 D97 1.11462 0.00000 0.00016 -0.00054 -0.00039 1.11423 D98 -0.99917 0.00000 0.00016 -0.00053 -0.00037 -0.99954 D99 -0.92604 0.00000 0.00019 -0.00050 -0.00031 -0.92635 D100 -3.00959 0.00000 0.00019 -0.00050 -0.00031 -3.00990 D101 1.15981 0.00000 0.00018 -0.00048 -0.00030 1.15951 D102 1.06996 0.00000 0.00015 -0.00045 -0.00030 1.06966 D103 -1.01359 0.00000 0.00014 -0.00045 -0.00031 -1.01389 D104 -3.12737 0.00000 0.00014 -0.00043 -0.00029 -3.12767 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011332 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-1.253530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005661 0.017003 0.009325 2 6 0 0.003243 1.423288 0.023507 3 6 0 1.169469 2.187077 0.030920 4 6 0 2.408011 1.548909 0.026035 5 6 0 2.457588 0.160752 0.004758 6 6 0 1.281541 -0.597223 -0.006154 7 8 0 1.488510 -1.954647 -0.032604 8 6 0 -1.315657 -0.790143 0.039984 9 6 0 -1.456627 -1.743997 -1.195519 10 6 0 -2.549551 0.137817 0.021393 11 6 0 -1.263303 -1.101554 -2.598882 12 6 0 -0.129034 -1.809603 -3.372253 13 6 0 0.270602 -1.141949 -4.691520 14 6 0 -2.580140 -1.092514 -3.393155 15 6 0 -1.393861 -1.664285 1.334721 16 6 0 -1.341348 -0.906647 2.665877 17 1 0 -0.943781 1.948178 0.031189 18 1 0 1.104052 3.270611 0.042737 19 1 0 3.329290 2.123922 0.034078 20 1 0 3.401377 -0.374654 -0.007490 21 1 0 0.648277 -2.411181 -0.148395 22 1 0 -0.775955 -2.602286 -1.104870 23 1 0 -2.453656 -2.197702 -1.129896 24 1 0 -2.599958 0.733238 -0.894457 25 1 0 -2.566536 0.827666 0.868035 26 1 0 -3.458552 -0.469978 0.073420 27 1 0 -0.948017 -0.059311 -2.454553 28 1 0 -0.428888 -2.850628 -3.564109 29 1 0 0.753011 -1.862752 -2.722683 30 1 0 1.122619 -1.658158 -5.145551 31 1 0 0.564025 -0.098090 -4.531555 32 1 0 -0.543420 -1.151054 -5.423005 33 1 0 -2.477278 -0.568516 -4.348062 34 1 0 -3.379613 -0.598143 -2.831952 35 1 0 -2.912355 -2.115845 -3.608376 36 1 0 -0.581284 -2.400349 1.337514 37 1 0 -2.322459 -2.248318 1.284404 38 1 0 -1.345355 -1.613431 3.501782 39 1 0 -2.201115 -0.243058 2.797880 40 1 0 -0.433632 -0.301444 2.744479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406358 0.000000 3 C 2.462547 1.394099 0.000000 4 C 2.849264 2.408048 1.393294 0.000000 5 C 2.456142 2.760101 2.401235 1.389205 0.000000 6 C 1.416116 2.391107 2.786802 2.424017 1.399190 7 O 2.467389 3.690476 4.154480 3.622683 2.327106 8 C 1.548646 2.576634 3.878115 4.397393 3.891378 9 C 2.586707 3.694446 4.884043 5.222150 4.515508 10 C 2.558095 2.858181 4.246254 5.154477 5.007220 11 C 3.108727 3.854334 4.863059 5.233898 4.713533 12 C 3.845739 4.690444 5.407509 5.409673 4.687976 13 C 4.848846 5.374327 5.847377 5.836485 5.341813 14 C 4.415230 4.967565 6.044797 6.599214 6.204449 15 C 2.557746 3.633771 4.806616 5.146991 4.464664 16 C 3.118466 3.770762 4.776854 5.201559 4.759497 17 H 2.152058 1.082785 2.126711 3.375493 3.842512 18 H 3.434173 2.150524 1.085570 2.159825 3.391861 19 H 3.935255 3.399057 2.160746 1.086029 2.148198 20 H 3.418269 3.844589 3.397846 2.165178 1.085148 21 H 2.516726 3.892141 4.631174 4.336981 3.148317 22 H 2.951785 4.252720 5.292703 5.352477 4.395618 23 H 3.500140 4.525291 5.805241 6.245725 5.565075 24 H 2.849397 2.845256 4.144702 5.156780 5.168665 25 H 2.830327 2.769794 4.062818 5.096594 5.141191 26 H 3.498861 3.946007 5.336696 6.204411 5.950063 27 H 2.643108 3.040357 3.963279 4.472427 4.206517 28 H 4.602344 5.596792 6.391984 6.347681 5.489715 29 H 3.399394 4.347616 4.914965 4.683365 3.799880 30 H 5.534122 6.121068 6.448557 6.219551 5.622834 31 H 4.576528 4.835044 5.138554 5.185028 4.922471 32 H 5.583553 6.049014 6.619850 6.759644 6.339362 33 H 5.049221 5.406559 6.329893 6.890737 6.620557 34 H 4.462212 4.866574 6.053729 6.802537 6.534200 35 H 5.113865 5.849508 6.958513 7.412534 6.861044 36 H 2.819961 4.085154 5.081024 5.123719 4.191684 37 H 3.489649 4.525421 5.782518 6.195141 5.503632 38 H 4.084215 4.810278 5.728445 6.014065 5.462534 39 H 3.565604 3.915744 4.992240 5.669067 5.446844 40 H 2.788450 3.251038 4.015728 4.346111 4.009844 6 7 8 9 10 6 C 0.000000 7 O 1.373367 0.000000 8 C 2.604762 3.037218 0.000000 9 C 3.198006 3.173417 1.567219 0.000000 10 C 3.901066 4.548325 1.544004 2.493307 0.000000 11 C 3.667808 3.858241 2.657692 1.555485 3.171169 12 C 3.845805 3.713589 3.753763 2.550486 4.600889 13 C 4.824042 4.883572 5.002710 3.945605 5.639380 14 C 5.160394 5.347007 3.671074 2.552707 3.629571 15 C 3.177160 3.203428 1.564157 2.532273 2.511578 16 C 3.756999 4.048234 2.628603 3.952825 3.089330 17 H 3.381201 4.599147 2.763470 3.924280 2.419917 18 H 3.872213 5.239924 4.727020 5.765123 4.812865 19 H 3.405807 4.475225 5.483370 6.275165 6.205284 20 H 2.131488 2.481143 4.735535 5.185240 5.973023 21 H 1.926576 0.963235 2.553485 2.443813 4.092960 22 H 3.075832 2.587855 2.210392 1.099178 3.452865 23 H 4.216162 4.099243 2.155199 1.097370 2.605631 24 H 4.198243 4.968208 2.200749 2.744911 1.093549 25 H 4.195499 4.999582 2.206280 3.479024 1.092238 26 H 4.742469 5.166131 2.166938 2.690918 1.094716 27 H 3.354837 3.923621 2.625259 2.163797 2.955347 28 H 4.545596 4.117126 4.245167 2.809110 5.126777 29 H 3.043096 2.790328 3.614168 2.688649 4.736998 30 H 5.250166 5.134589 5.795551 4.718329 6.588450 31 H 4.609037 4.953992 4.991103 4.233341 5.520810 32 H 5.742777 5.816436 5.529092 4.365452 5.943671 33 H 5.742970 6.022625 4.544604 3.515966 4.426767 34 H 5.450825 5.777117 3.541863 2.772864 3.061408 35 H 5.733322 5.672719 4.197315 2.842410 4.287871 36 H 2.920072 2.521888 2.194460 2.759217 3.471100 37 H 4.168989 4.042801 2.165296 2.674701 2.709318 38 H 4.498764 4.543028 3.558473 4.700432 4.077998 39 H 4.485190 4.955251 2.947767 4.330625 2.824067 40 H 3.255040 3.760307 2.886363 4.318687 3.476386 11 12 13 14 15 11 C 0.000000 12 C 1.544669 0.000000 13 C 2.594924 1.531644 0.000000 14 C 1.537859 2.553933 3.132877 0.000000 15 C 3.975794 4.876116 6.273663 4.907849 0.000000 16 C 5.268944 6.224472 7.535585 6.187166 1.532564 17 H 4.039831 5.134992 5.773005 4.863086 3.866737 18 H 5.630129 6.244296 6.525221 6.664494 5.679964 19 H 6.199039 6.247857 6.507900 7.550678 6.192765 20 H 5.385437 5.083750 5.686003 6.910614 5.143830 21 H 3.372558 3.370367 4.732185 4.763404 2.632074 22 H 2.172965 2.487545 4.011474 3.281881 2.685751 23 H 2.185498 3.253099 4.606665 2.521861 2.735330 24 H 2.838692 4.325619 5.116065 3.094714 3.488843 25 H 4.176101 5.556676 6.545027 4.673865 2.793346 26 H 3.515566 4.975234 6.087921 3.629917 2.698184 27 H 1.098412 2.139260 2.767880 2.147629 4.139241 28 H 2.164987 1.100206 2.163314 2.783536 5.131970 29 H 2.158766 1.096709 2.151417 3.486071 4.594668 30 H 3.533830 2.175812 1.094784 4.135368 6.951736 31 H 2.842761 2.180272 1.096051 3.488639 6.379614 32 H 2.914851 2.193396 1.094434 2.876099 6.830338 33 H 2.194880 2.829620 2.828008 1.094076 5.887998 34 H 2.187810 3.510815 4.132527 1.094764 4.737197 35 H 2.183400 2.810056 3.500412 1.097220 5.190755 36 H 4.200860 4.768167 6.217598 5.299536 1.096394 37 H 4.185306 5.166047 6.607548 4.825126 1.098144 38 H 6.122650 6.983572 8.364437 7.023973 2.168200 39 H 5.544506 6.694634 7.937789 6.260523 2.193714 40 H 5.466263 6.307277 7.516414 6.550102 2.183299 16 17 18 19 20 16 C 0.000000 17 H 3.905082 0.000000 18 H 5.505482 2.437742 0.000000 19 H 6.158374 4.276685 2.503328 0.000000 20 H 5.470224 4.927214 4.309081 2.499961 0.000000 21 H 3.760632 4.644449 5.703246 5.271459 3.427368 22 H 4.172936 4.693135 6.272348 6.362962 4.859700 23 H 4.160762 4.562473 6.628333 7.312573 6.234156 24 H 4.116953 2.252958 4.586533 6.160532 6.166859 25 H 2.782295 2.142240 4.485790 6.093975 6.150455 26 H 3.375510 3.489030 5.900026 7.266682 6.861068 27 H 5.204949 3.195143 4.640670 5.408802 5.000478 28 H 6.589717 6.018290 7.268343 7.198402 5.783676 29 H 5.859783 4.998610 5.841420 5.489126 4.074377 30 H 8.225224 6.638848 7.156217 6.782483 5.765396 31 H 7.489141 5.222961 5.706481 5.781785 5.347356 32 H 8.131817 6.285997 7.220778 7.450041 6.744778 33 H 7.113369 5.278560 6.844263 7.756842 7.310043 34 H 5.871612 4.540330 6.582883 7.786728 7.349106 35 H 6.580006 5.799827 7.646964 8.378617 7.474044 36 H 2.138549 4.554950 6.056120 6.120503 4.666268 37 H 2.161279 4.591500 6.613720 7.254106 6.159700 38 H 1.094667 4.989122 6.466719 6.917014 6.031668 39 H 1.094063 3.746596 5.555251 6.620164 6.267003 40 H 1.093799 3.561319 4.735341 5.233379 4.720804 21 22 23 24 25 21 H 0.000000 22 H 1.726211 0.000000 23 H 3.260507 1.725976 0.000000 24 H 4.582031 3.807491 2.944019 0.000000 25 H 4.675284 4.343168 3.627303 1.765337 0.000000 26 H 4.547913 3.623732 2.332985 1.766833 1.763799 27 H 3.660302 2.884090 2.931618 2.406437 3.800779 28 H 3.608393 2.495994 3.232861 4.968368 6.143557 29 H 2.634142 2.345627 3.596092 4.617789 5.581308 30 H 5.075787 4.563229 5.404289 6.135809 7.480134 31 H 4.956771 4.450698 5.008598 4.891868 6.309755 32 H 5.552439 4.561408 4.814069 5.318614 6.898226 33 H 5.549929 4.189155 3.607132 3.692831 5.400459 34 H 5.168412 3.711932 2.512566 2.476757 4.047707 35 H 4.973610 3.326916 2.521898 3.947179 5.368622 36 H 1.928694 2.458437 3.104022 4.344664 3.818601 37 H 3.302228 2.868031 2.418392 3.703258 3.113617 38 H 4.234945 4.745871 4.798139 5.138852 3.793001 39 H 4.636844 4.777918 4.394523 3.839998 2.237026 40 H 3.740352 4.497616 4.763095 4.359517 3.056993 26 27 28 29 30 26 H 0.000000 27 H 3.586374 0.000000 28 H 5.298866 3.048289 0.000000 29 H 5.243594 2.493550 1.755216 0.000000 30 H 7.045322 3.753042 2.515973 2.459422 0.000000 31 H 6.125783 2.569380 3.081930 2.534120 1.767154 32 H 6.258798 3.188623 2.521342 3.078797 1.763469 33 H 4.530134 2.486626 3.165205 3.840791 3.844811 34 H 2.909269 2.519014 3.783718 4.323165 5.171699 35 H 4.069746 3.069082 2.590266 3.779341 4.342051 36 H 3.688216 4.471546 4.924620 4.307499 6.744202 37 H 2.433040 4.545398 5.239892 5.065958 7.318550 38 H 4.186497 6.168556 7.231693 6.573375 8.992734 39 H 3.009207 5.402969 7.100360 6.467371 8.726272 40 H 4.038948 5.230024 6.804164 5.808241 8.155683 31 32 33 34 35 31 H 0.000000 32 H 1.769139 0.000000 33 H 3.082935 2.287938 0.000000 34 H 4.323306 3.881141 1.764561 0.000000 35 H 4.124174 3.136168 1.769366 1.767649 0.000000 36 H 6.407659 6.875085 6.267071 5.335077 5.475095 37 H 6.839638 7.025547 5.879658 4.559062 4.929992 38 H 8.395028 8.972665 7.999571 6.729428 7.298099 39 H 7.835026 8.435364 7.158678 5.762808 6.712176 40 H 7.346928 8.212289 7.385929 6.313748 7.056549 36 37 38 39 40 36 H 0.000000 37 H 1.748607 0.000000 38 H 2.426335 2.504910 0.000000 39 H 3.067642 2.515233 1.762307 0.000000 40 H 2.531157 3.080552 1.768066 1.769253 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 -0.948154 -0.104646 0.235907 2 6 0 -1.411700 -0.539109 1.490582 3 6 0 -2.024311 -1.775403 1.690072 4 6 0 -2.198070 -2.637707 0.609559 5 6 0 -1.748581 -2.252248 -0.647132 6 6 0 -1.131667 -1.010800 -0.836751 7 8 0 -0.736096 -0.771957 -2.130047 8 6 0 -0.307730 1.293716 0.054946 9 6 0 1.148087 1.209364 -0.519210 10 6 0 -0.207456 2.051289 1.396579 11 6 0 2.138148 0.267902 0.224405 12 6 0 2.706957 -0.797293 -0.738828 13 6 0 3.549836 -1.889045 -0.072821 14 6 0 3.253486 1.068425 0.917365 15 6 0 -1.161758 2.165024 -0.923851 16 6 0 -2.612828 2.425980 -0.505460 17 1 0 -1.294230 0.110231 2.349058 18 1 0 -2.362610 -2.055344 2.682871 19 1 0 -2.674864 -3.604525 0.741430 20 1 0 -1.857585 -2.897376 -1.512854 21 1 0 -0.225970 0.044111 -2.170383 22 1 0 1.132045 0.933274 -1.583028 23 1 0 1.543415 2.233039 -0.524548 24 1 0 0.436711 1.532738 2.112122 25 1 0 -1.181569 2.195009 1.869264 26 1 0 0.222298 3.042459 1.219673 27 1 0 1.576748 -0.271015 0.999588 28 1 0 3.305734 -0.291411 -1.510842 29 1 0 1.869784 -1.270627 -1.265958 30 1 0 3.858493 -2.642218 -0.804949 31 1 0 2.980684 -2.403347 0.710050 32 1 0 4.459285 -1.487896 0.385182 33 1 0 3.908145 0.425068 1.512778 34 1 0 2.839660 1.827270 1.589237 35 1 0 3.877504 1.586911 0.178673 36 1 0 -1.179207 1.701566 -1.917321 37 1 0 -0.641965 3.123665 -1.053241 38 1 0 -3.132843 2.993488 -1.283802 39 1 0 -2.678167 3.007771 0.418782 40 1 0 -3.158279 1.490134 -0.353567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941610 0.4388242 0.3409427 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 1181.2299414250 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) = -661.312203753 A.U. after 7 cycles Convg = 0.4789D-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 -0.000007986 0.000006316 -0.000000592 2 6 0.000000272 -0.000004750 -0.000001944 3 6 -0.000000926 -0.000005110 -0.000000750 4 6 0.000003983 -0.000007245 0.000003007 5 6 0.000004208 0.000001950 0.000002176 6 6 0.000003177 -0.000012052 -0.000009237 7 8 -0.000008500 -0.000000135 0.000011132 8 6 0.000002991 -0.000010980 0.000000689 9 6 -0.000010830 0.000019521 -0.000009429 10 6 0.000009995 0.000018080 -0.000000631 11 6 -0.000004918 -0.000008469 0.000006416 12 6 -0.000004170 -0.000003446 -0.000003569 13 6 0.000005746 -0.000005012 0.000003095 14 6 -0.000000551 0.000008575 -0.000000169 15 6 -0.000001132 0.000009043 0.000012637 16 6 -0.000003958 0.000000024 -0.000000113 17 1 -0.000005735 0.000001594 -0.000005538 18 1 0.000005419 -0.000002726 -0.000000817 19 1 0.000002703 -0.000004854 0.000002237 20 1 -0.000001751 -0.000006397 0.000003626 21 1 -0.000000999 -0.000002561 -0.000004421 22 1 0.000001863 0.000001809 0.000003710 23 1 0.000003285 -0.000012708 -0.000000613 24 1 0.000008289 0.000013310 -0.000000574 25 1 -0.000004059 0.000003690 0.000000323 26 1 0.000002049 0.000007172 -0.000007409 27 1 0.000008639 -0.000002856 -0.000001799 28 1 -0.000002064 -0.000000418 0.000001380 29 1 0.000001044 -0.000005097 0.000003982 30 1 0.000003004 -0.000005148 0.000000237 31 1 0.000005157 -0.000005197 0.000000001 32 1 0.000004613 -0.000003063 0.000001951 33 1 0.000002524 0.000001465 -0.000001714 34 1 0.000000614 0.000001434 -0.000006416 35 1 0.000001345 0.000002546 -0.000001138 36 1 -0.000004685 0.000000327 0.000006226 37 1 0.000001370 -0.000002138 -0.000003860 38 1 -0.000010753 0.000005602 0.000001414 39 1 -0.000002762 0.000009029 -0.000005575 40 1 -0.000006510 -0.000001128 0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019521 RMS 0.000005736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027590 RMS 0.000004906 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 3 2 5 4 6 7 8 9 10 11 12 Trust test= 1.12D+00 RLast= 1.46D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00200 0.00244 0.00300 0.00339 0.00373 Eigenvalues --- 0.00411 0.00457 0.00638 0.01084 0.01399 Eigenvalues --- 0.02060 0.02116 0.02166 0.02171 0.02213 Eigenvalues --- 0.02222 0.02237 0.02257 0.03066 0.03274 Eigenvalues --- 0.03306 0.03464 0.03951 0.04519 0.04752 Eigenvalues --- 0.04767 0.04801 0.04908 0.05270 0.05399 Eigenvalues --- 0.05426 0.05435 0.05444 0.05534 0.05594 Eigenvalues --- 0.05627 0.05646 0.06400 0.06844 0.08756 Eigenvalues --- 0.09088 0.09112 0.12525 0.12719 0.13286 Eigenvalues --- 0.15312 0.15680 0.15861 0.15994 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16021 0.16043 Eigenvalues --- 0.16122 0.16275 0.16512 0.16911 0.17525 Eigenvalues --- 0.19624 0.21830 0.22067 0.22119 0.22488 Eigenvalues --- 0.23237 0.23968 0.25608 0.27607 0.27870 Eigenvalues --- 0.28626 0.28911 0.29288 0.29665 0.29942 Eigenvalues --- 0.31009 0.32786 0.33669 0.33822 0.33908 Eigenvalues --- 0.33973 0.34062 0.34156 0.34238 0.34308 Eigenvalues --- 0.34356 0.34407 0.34443 0.34455 0.34466 Eigenvalues --- 0.34481 0.34512 0.34519 0.34531 0.34587 Eigenvalues --- 0.34829 0.35441 0.35482 0.35506 0.35938 Eigenvalues --- 0.38275 0.43457 0.45235 0.46280 0.46728 Eigenvalues --- 0.47634 0.48527 0.52953 0.576881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.29690087D-08. Quartic linear search produced a step of -0.31111. Iteration 1 RMS(Cart)= 0.00140006 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 -0.00001 -0.00001 0.00002 0.00001 2.65764 R2 2.67607 0.00000 0.00001 -0.00001 -0.00001 2.67606 R3 2.92652 -0.00002 -0.00001 -0.00004 -0.00005 2.92647 R4 2.63447 -0.00001 0.00000 -0.00001 -0.00001 2.63446 R5 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R6 2.63294 0.00000 -0.00001 0.00003 0.00002 2.63297 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62522 0.00000 0.00000 0.00000 0.00001 2.62522 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64409 0.00000 0.00000 0.00002 0.00002 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59529 0.00000 0.00001 0.00004 0.00005 2.59534 R13 1.82025 0.00000 0.00000 0.00000 0.00000 1.82025 R14 2.96162 0.00001 0.00000 0.00006 0.00006 2.96167 R15 2.91775 0.00000 0.00001 0.00001 0.00002 2.91777 R16 2.95583 0.00001 0.00002 0.00003 0.00005 2.95588 R17 2.93944 0.00000 0.00001 -0.00001 0.00000 2.93944 R18 2.07715 0.00000 -0.00001 0.00001 0.00000 2.07715 R19 2.07373 0.00000 -0.00001 0.00002 0.00001 2.07374 R20 2.06651 0.00000 -0.00001 0.00001 0.00000 2.06651 R21 2.06403 0.00000 -0.00001 0.00001 0.00001 2.06404 R22 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06871 R23 2.91900 0.00000 0.00000 0.00002 0.00002 2.91902 R24 2.90613 0.00000 0.00000 0.00003 0.00003 2.90616 R25 2.07570 0.00000 -0.00001 0.00001 0.00000 2.07570 R26 2.89439 0.00000 0.00001 0.00000 0.00001 2.89440 R27 2.07909 0.00000 -0.00001 0.00001 0.00000 2.07909 R28 2.07248 0.00000 0.00000 0.00002 0.00002 2.07250 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07124 0.00000 0.00000 0.00000 0.00000 2.07123 R31 2.06818 0.00000 0.00000 0.00001 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00001 0.00000 2.06751 R33 2.06880 0.00000 -0.00001 -0.00001 -0.00002 2.06879 R34 2.07345 0.00000 -0.00001 0.00001 0.00000 2.07345 R35 2.89613 0.00000 0.00001 0.00001 0.00001 2.89614 R36 2.07188 0.00000 -0.00001 0.00002 0.00001 2.07190 R37 2.07519 0.00000 -0.00001 0.00001 0.00000 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 -0.00001 0.00001 0.00000 2.06748 R40 2.06698 0.00000 0.00000 -0.00001 -0.00001 2.06697 A1 2.02125 0.00001 0.00001 0.00000 0.00001 2.02126 A2 2.11706 -0.00003 -0.00002 -0.00006 -0.00008 2.11698 A3 2.14465 0.00002 0.00001 0.00006 0.00007 2.14472 A4 2.14893 0.00000 0.00000 -0.00001 -0.00001 2.14892 A5 2.07866 0.00000 0.00000 -0.00001 -0.00001 2.07865 A6 2.05560 0.00001 0.00000 0.00002 0.00002 2.05562 A7 2.08595 0.00000 0.00000 0.00001 0.00001 2.08596 A8 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A9 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A10 2.08227 0.00000 0.00000 0.00000 0.00000 2.08226 A11 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10777 A12 2.09313 0.00000 0.00000 0.00001 0.00001 2.09314 A13 2.10766 0.00000 0.00001 -0.00002 -0.00001 2.10765 A14 2.12261 0.00000 -0.00001 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-0.00019 0.00010 -0.87861 D72 1.09949 0.00000 0.00028 -0.00020 0.00007 1.09956 D73 -1.04965 0.00000 0.00026 -0.00018 0.00008 -1.04958 D74 -3.05480 0.00000 0.00025 -0.00019 0.00007 -3.05473 D75 -0.95910 0.00000 0.00028 -0.00020 0.00008 -0.95902 D76 -3.10824 0.00000 0.00026 -0.00018 0.00008 -3.10816 D77 1.16980 0.00000 0.00026 -0.00019 0.00007 1.16987 D78 3.05839 0.00000 0.00012 -0.00042 -0.00030 3.05809 D79 0.95986 0.00000 0.00011 -0.00045 -0.00034 0.95953 D80 -1.12671 0.00000 0.00012 -0.00047 -0.00035 -1.12706 D81 -1.05367 0.00000 0.00015 -0.00049 -0.00034 -1.05401 D82 3.13099 0.00000 0.00015 -0.00052 -0.00038 3.13061 D83 1.04442 0.00000 0.00015 -0.00055 -0.00040 1.04402 D84 0.99355 0.00000 0.00013 -0.00050 -0.00038 0.99317 D85 -1.10498 0.00000 0.00012 -0.00054 -0.00042 -1.10540 D86 3.09163 0.00000 0.00012 -0.00056 -0.00043 3.09120 D87 3.07291 0.00000 -0.00004 0.00028 0.00024 3.07316 D88 0.98850 0.00000 -0.00004 0.00027 0.00023 0.98873 D89 -1.11716 0.00000 -0.00004 0.00027 0.00024 -1.11693 D90 -1.06818 0.00000 -0.00002 0.00027 0.00024 -1.06794 D91 3.13059 0.00000 -0.00003 0.00026 0.00023 3.13082 D92 1.02493 0.00000 -0.00002 0.00026 0.00024 1.02517 D93 0.94698 0.00000 -0.00002 0.00025 0.00024 0.94722 D94 -1.13743 0.00000 -0.00002 0.00025 0.00023 -1.13721 D95 3.04009 0.00000 -0.00001 0.00025 0.00023 3.04032 D96 -3.08540 -0.00001 0.00012 -0.00071 -0.00059 -3.08600 D97 1.11423 -0.00001 0.00012 -0.00070 -0.00058 1.11365 D98 -0.99954 0.00000 0.00012 -0.00069 -0.00058 -1.00012 D99 -0.92635 0.00000 0.00010 -0.00062 -0.00052 -0.92687 D100 -3.00990 0.00000 0.00010 -0.00061 -0.00051 -3.01041 D101 1.15951 0.00000 0.00009 -0.00060 -0.00050 1.15901 D102 1.06966 0.00000 0.00009 -0.00065 -0.00056 1.06909 D103 -1.01389 0.00000 0.00010 -0.00065 -0.00055 -1.01444 D104 -3.12767 0.00000 0.00009 -0.00064 -0.00054 -3.12821 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006407 0.001800 NO RMS Displacement 0.001400 0.001200 NO Predicted change in Energy=-1.009929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005710 0.017293 0.009517 2 6 0 0.002822 1.423577 0.024230 3 6 0 1.168796 2.187740 0.031788 4 6 0 2.407562 1.549982 0.026486 5 6 0 2.457597 0.161848 0.004626 6 6 0 1.281785 -0.596507 -0.006436 7 8 0 1.489193 -1.953881 -0.033382 8 6 0 -1.315376 -0.790191 0.040057 9 6 0 -1.456059 -1.744015 -1.195538 10 6 0 -2.549349 0.137684 0.021513 11 6 0 -1.262555 -1.101657 -2.598916 12 6 0 -0.129705 -1.811284 -3.372943 13 6 0 0.270347 -1.143993 -4.692272 14 6 0 -2.579729 -1.090620 -3.392634 15 6 0 -1.393423 -1.664480 1.334735 16 6 0 -1.342089 -0.906929 2.665996 17 1 0 -0.944391 1.948143 0.032207 18 1 0 1.103023 3.271248 0.044035 19 1 0 3.328644 2.125310 0.034637 20 1 0 3.401548 -0.373262 -0.007975 21 1 0 0.649123 -2.410643 -0.149452 22 1 0 -0.775235 -2.602168 -1.104721 23 1 0 -2.452963 -2.198033 -1.130105 24 1 0 -2.599168 0.733988 -0.893796 25 1 0 -2.566967 0.826761 0.868776 26 1 0 -3.458341 -0.470215 0.072373 27 1 0 -0.945643 -0.059901 -2.454614 28 1 0 -0.431223 -2.851816 -3.564858 29 1 0 0.752567 -1.865890 -2.723785 30 1 0 1.121220 -1.661549 -5.146921 31 1 0 0.565650 -0.100679 -4.532216 32 1 0 -0.544103 -1.151521 -5.423300 33 1 0 -2.476580 -0.566360 -4.347370 34 1 0 -3.378398 -0.595515 -2.830954 35 1 0 -2.913273 -2.113456 -3.608158 36 1 0 -0.580300 -2.399949 1.337811 37 1 0 -2.321548 -2.249226 1.283970 38 1 0 -1.346489 -1.613776 3.501847 39 1 0 -2.202153 -0.243611 2.797438 40 1 0 -0.434624 -0.301451 2.745303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406365 0.000000 3 C 2.462541 1.394094 0.000000 4 C 2.849267 2.408061 1.393307 0.000000 5 C 2.456149 2.760121 2.401246 1.389208 0.000000 6 C 1.416111 2.391114 2.786800 2.424020 1.399199 7 O 2.467405 3.690507 4.154506 3.622712 2.327135 8 C 1.548622 2.576560 3.878047 4.397370 3.891395 9 C 2.586722 3.694565 4.884147 5.222196 4.515463 10 C 2.557922 2.857815 4.245873 5.154181 5.007033 11 C 3.108773 3.854723 4.863354 5.233898 4.713216 12 C 3.847475 4.692833 5.410221 5.412204 4.689920 13 C 4.850302 5.376744 5.850162 5.838824 5.343232 14 C 4.414362 4.966459 6.043653 6.598199 6.203603 15 C 2.557760 3.633596 4.806479 5.147016 4.464864 16 C 3.118915 3.770805 4.777089 5.202241 4.760545 17 H 2.152067 1.082795 2.126727 3.375523 3.842543 18 H 3.434169 2.150516 1.085572 2.159835 3.391872 19 H 3.935259 3.399063 2.160752 1.086030 2.148211 20 H 3.418268 3.844608 3.397866 2.165194 1.085148 21 H 2.516769 3.892187 4.631203 4.337006 3.148337 22 H 2.951774 4.252826 5.292837 5.352586 4.395638 23 H 3.500211 4.525420 5.805354 6.245801 5.565092 24 H 2.848686 2.844056 4.143386 5.155590 5.167724 25 H 2.830589 2.770065 4.063095 5.096905 5.141508 26 H 3.498751 3.945683 5.336363 6.204202 5.949992 27 H 2.642531 3.040553 3.962946 4.471193 4.204649 28 H 4.604221 5.599012 6.394767 6.350770 5.492601 29 H 3.402221 4.351356 4.919181 4.687343 3.803035 30 H 5.536399 6.124510 6.452775 6.223564 5.625754 31 H 4.577640 4.837493 5.141087 5.186433 4.922532 32 H 5.584256 6.050276 6.621379 6.760962 6.340151 33 H 5.048254 5.405384 6.328575 6.889438 6.619384 34 H 4.460492 4.864304 6.051345 6.800401 6.532453 35 H 5.113523 5.848799 6.957929 7.412334 6.861155 36 H 2.819721 4.084712 5.080543 5.123363 4.191538 37 H 3.489622 4.525386 5.782485 6.195137 5.503655 38 H 4.084752 4.810402 5.728830 6.015014 5.463923 39 H 3.565843 3.915624 4.992353 5.669623 5.447702 40 H 2.789269 3.251357 4.016241 4.347159 4.011346 6 7 8 9 10 6 C 0.000000 7 O 1.373393 0.000000 8 C 2.604788 3.037297 0.000000 9 C 3.197894 3.173193 1.567248 0.000000 10 C 3.900949 4.548349 1.544016 2.493450 0.000000 11 C 3.667396 3.857508 2.657815 1.555486 3.171507 12 C 3.847253 3.714005 3.754599 2.550457 4.601683 13 C 4.824915 4.883314 5.003461 3.945586 5.640315 14 C 5.159629 5.346579 3.670451 2.552800 3.628506 15 C 3.177427 3.203899 1.564182 2.532298 2.511676 16 C 3.758054 4.049557 2.628669 3.952866 3.089010 17 H 3.381212 4.599176 2.763361 3.924436 2.419456 18 H 3.872212 5.239951 4.726939 5.765267 4.812437 19 H 3.405819 4.475266 5.483347 6.275220 6.204968 20 H 2.131487 2.481150 4.735558 5.185134 5.972865 21 H 1.926605 0.963235 2.553632 2.443456 4.093095 22 H 3.075750 2.587600 2.210323 1.099179 3.452923 23 H 4.216143 4.099147 2.155320 1.097375 2.605972 24 H 4.197549 4.967861 2.200755 2.745587 1.093550 25 H 4.195781 4.999829 2.206306 3.479138 1.092241 26 H 4.742462 5.166289 2.166963 2.690595 1.094712 27 H 3.353052 3.921473 2.625530 2.163802 2.956708 28 H 4.547877 4.118932 4.245873 2.809126 5.126951 29 H 3.045553 2.790811 3.615569 2.688572 4.738525 30 H 5.252112 5.135089 5.796637 4.718325 6.589615 31 H 4.608837 4.952453 4.991929 4.233353 5.522362 32 H 5.743198 5.816295 5.529347 4.365396 5.943824 33 H 5.741944 6.021881 4.544008 3.516017 4.425846 34 H 5.449331 5.776245 3.540714 2.772909 3.059652 35 H 5.733414 5.673287 4.196877 2.842656 4.286558 36 H 2.920062 2.522290 2.194499 2.759540 3.471221 37 H 4.169009 4.042820 2.165291 2.674373 2.709803 38 H 4.500079 4.544734 3.558546 4.700467 4.077647 39 H 4.485986 4.956269 2.947588 4.330326 2.823418 40 H 3.256561 3.762006 2.886685 4.319092 3.476196 11 12 13 14 15 11 C 0.000000 12 C 1.544680 0.000000 13 C 2.594941 1.531648 0.000000 14 C 1.537874 2.553891 3.132864 0.000000 15 C 3.975866 4.876553 6.274061 4.907612 0.000000 16 C 5.269112 6.225473 7.536594 6.186476 1.532571 17 H 4.040460 5.137319 5.775603 4.861886 3.866427 18 H 5.630582 6.247198 6.528423 6.663275 5.679750 19 H 6.199035 6.250484 6.510391 7.549653 6.192793 20 H 5.384923 5.085338 5.686922 6.909862 5.144110 21 H 3.371621 3.369970 4.731288 4.763000 2.632786 22 H 2.172931 2.487375 4.011238 3.282609 2.685584 23 H 2.185525 3.252296 4.606132 2.522196 2.735459 24 H 2.839642 4.326988 5.117553 3.094150 3.488957 25 H 4.176742 5.558031 6.546715 4.672914 2.792957 26 H 3.515107 4.974785 6.087604 3.628103 2.698836 27 H 1.098414 2.139258 2.767851 2.147673 4.139366 28 H 2.164997 1.100205 2.163312 2.783442 5.132407 29 H 2.158787 1.096719 2.151421 3.486057 4.595370 30 H 3.533863 2.175829 1.094785 4.135275 6.952359 31 H 2.842875 2.180275 1.096050 3.488844 6.380012 32 H 2.914756 2.193393 1.094435 2.875949 6.830483 33 H 2.194878 2.829693 2.828113 1.094079 5.887734 34 H 2.187879 3.510819 4.132635 1.094754 4.736642 35 H 2.183386 2.809783 3.500085 1.097222 5.190733 36 H 4.201054 4.768728 6.217952 5.299921 1.096400 37 H 4.185115 5.165541 6.607187 4.824899 1.098144 38 H 6.122795 6.984433 8.365311 7.023420 2.168213 39 H 5.544342 6.695240 7.938494 6.259151 2.193722 40 H 5.466853 6.309161 7.518270 6.549697 2.183311 16 17 18 19 20 16 C 0.000000 17 H 3.904670 0.000000 18 H 5.505489 2.437755 0.000000 19 H 6.159081 4.276707 2.503328 0.000000 20 H 5.471473 4.927243 4.309104 2.499998 0.000000 21 H 3.762025 4.644492 5.703276 5.271489 3.427358 22 H 4.172944 4.693245 6.272520 6.363097 4.859670 23 H 4.160693 4.562623 6.628474 7.312653 6.234121 24 H 4.116427 2.251652 4.585131 6.159279 6.165977 25 H 2.781368 2.142452 4.486038 6.094280 6.150766 26 H 3.375814 3.488554 5.899609 7.266453 6.861045 27 H 5.205312 3.196329 4.640779 5.407499 4.998231 28 H 6.590584 6.020118 7.271171 7.201718 5.786603 29 H 5.861478 5.002200 5.845839 5.493154 4.076845 30 H 8.226725 6.642287 7.160924 6.786867 5.767871 31 H 7.490244 5.226074 5.709706 5.783192 5.346529 32 H 8.132239 6.287344 7.222580 7.451501 6.745338 33 H 7.112690 5.277406 6.842896 7.755495 7.308900 34 H 5.870263 4.537871 6.580315 7.784530 7.347535 35 H 6.579463 5.798735 7.646187 8.378461 7.474393 36 H 2.138576 4.554456 6.055568 6.120136 4.666231 37 H 2.161271 4.591446 6.613679 7.254107 6.159724 38 H 1.094668 4.988723 6.466840 6.918033 6.033373 39 H 1.094065 3.745965 5.555146 6.620768 6.268064 40 H 1.093795 3.561100 4.735545 5.234412 4.722491 21 22 23 24 25 21 H 0.000000 22 H 1.725693 0.000000 23 H 3.260340 1.725903 0.000000 24 H 4.581937 3.808038 2.945160 0.000000 25 H 4.675554 4.343103 3.627382 1.765305 0.000000 26 H 4.548156 3.623511 2.332829 1.766852 1.763789 27 H 3.658284 2.883465 2.932226 2.408435 3.802602 28 H 3.609262 2.496586 3.231546 4.969160 6.144139 29 H 2.633372 2.344707 3.595213 4.619779 5.583562 30 H 5.075304 4.562968 5.403463 6.137504 7.482180 31 H 4.954949 4.450071 5.008521 4.893960 6.312222 32 H 5.551814 4.561570 4.813570 5.319289 6.898970 33 H 5.549226 4.189732 3.607452 3.692304 5.399734 34 H 5.167791 3.712545 2.513440 2.475351 4.045898 35 H 4.974095 3.328249 2.521862 3.946437 5.367284 36 H 1.929649 2.458629 3.104552 4.344820 3.818180 37 H 3.302369 2.867316 2.418191 3.703958 3.113569 38 H 4.236679 4.745916 4.797980 5.138373 3.791945 39 H 4.637884 4.777628 4.394117 3.839079 2.235737 40 H 3.742033 4.498000 4.763350 4.358948 3.056322 26 27 28 29 30 26 H 0.000000 27 H 3.587154 0.000000 28 H 5.297633 3.048288 0.000000 29 H 5.243868 2.493585 1.755224 0.000000 30 H 7.045046 3.753094 2.515897 2.459522 0.000000 31 H 6.126279 2.569455 3.081929 2.534034 1.767154 32 H 6.257745 3.188410 2.521419 3.078807 1.763467 33 H 4.528490 2.486522 3.165299 3.840858 3.844851 34 H 2.907128 2.519288 3.783563 4.323217 5.171720 35 H 4.067388 3.069091 2.589908 3.779125 4.341560 36 H 3.688947 4.471218 4.925705 4.307936 6.744787 37 H 2.434162 4.545687 5.239044 5.065494 7.318085 38 H 4.186758 6.168844 7.232480 6.574807 8.994056 39 H 3.009209 5.403390 7.100545 6.468853 8.727439 40 H 4.039295 5.230548 6.806064 5.811009 8.158291 31 32 33 34 35 31 H 0.000000 32 H 1.769138 0.000000 33 H 3.083211 2.287904 0.000000 34 H 4.323733 3.881060 1.764552 0.000000 35 H 4.124082 3.135765 1.769361 1.767634 0.000000 36 H 6.407578 6.875500 6.267312 5.335160 5.476080 37 H 6.839604 7.025079 5.879461 4.558979 4.929654 38 H 8.395945 8.973056 7.999024 6.728289 7.297716 39 H 7.836133 8.435280 7.157356 5.760745 6.710713 40 H 7.348683 8.213445 7.385511 6.312442 7.056453 36 37 38 39 40 36 H 0.000000 37 H 1.748588 0.000000 38 H 2.426554 2.504698 0.000000 39 H 3.067688 2.515418 1.762301 0.000000 40 H 2.530998 3.080552 1.768064 1.769244 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 -0.948451 -0.104858 0.235679 2 6 0 -1.412694 -0.538734 1.490308 3 6 0 -2.025254 -1.775006 1.690055 4 6 0 -2.198229 -2.637910 0.609879 5 6 0 -1.747988 -2.253057 -0.646732 6 6 0 -1.131118 -1.011616 -0.836605 7 8 0 -0.734827 -0.773353 -2.129815 8 6 0 -0.308153 1.293505 0.054497 9 6 0 1.147885 1.209176 -0.519185 10 6 0 -0.208554 2.051299 1.396068 11 6 0 2.137878 0.267863 0.224713 12 6 0 2.708836 -0.795810 -0.738948 13 6 0 3.551771 -1.887587 -0.073043 14 6 0 3.251729 1.068584 0.919865 15 6 0 -1.161971 2.164436 -0.924860 16 6 0 -2.612961 2.426150 -0.506639 17 1 0 -1.295803 0.111071 2.348524 18 1 0 -2.364125 -2.054477 2.682793 19 1 0 -2.674977 -3.604720 0.741976 20 1 0 -1.856342 -2.898642 -1.512195 21 1 0 -0.224609 0.042653 -2.170234 22 1 0 1.132066 0.932911 -1.582962 23 1 0 1.543201 2.232859 -0.524734 24 1 0 0.434520 1.532387 2.112335 25 1 0 -1.182990 2.195854 1.867840 26 1 0 0.222105 3.042110 1.219373 27 1 0 1.575996 -0.272391 0.998617 28 1 0 3.308189 -0.288586 -1.509631 29 1 0 1.872741 -1.269282 -1.267684 30 1 0 3.862223 -2.639578 -0.805629 31 1 0 2.981963 -2.403379 0.708368 32 1 0 4.460168 -1.486133 0.386781 33 1 0 3.905993 0.425164 1.515647 34 1 0 2.836558 1.826647 1.591772 35 1 0 3.876422 1.588034 0.182419 36 1 0 -1.179550 1.700374 -1.918052 37 1 0 -0.641876 3.122829 -1.054867 38 1 0 -3.132632 2.993819 -1.285094 39 1 0 -2.678105 3.008093 0.417524 40 1 0 -3.158887 1.490598 -0.354669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941562 0.4387185 0.3409059 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 1181.1960233876 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) = -661.312203660 A.U. after 7 cycles Convg = 0.3255D-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 0.000002897 0.000010707 -0.000001980 2 6 0.000003714 -0.000003400 0.000000418 3 6 0.000007486 -0.000005796 0.000000379 4 6 -0.000003235 -0.000006673 0.000000920 5 6 -0.000004594 0.000000445 0.000001114 6 6 0.000008313 -0.000025920 0.000001835 7 8 -0.000007953 0.000016194 0.000010713 8 6 -0.000007785 0.000002338 -0.000001171 9 6 -0.000004119 0.000014912 -0.000004181 10 6 -0.000004128 0.000001071 -0.000009877 11 6 -0.000010196 0.000001860 0.000007154 12 6 -0.000002230 -0.000007682 -0.000005308 13 6 0.000003459 -0.000006734 0.000004797 14 6 0.000000579 0.000005694 0.000002358 15 6 -0.000010290 0.000004173 0.000004912 16 6 -0.000003806 -0.000000529 -0.000006600 17 1 0.000010255 0.000000362 -0.000001988 18 1 0.000006422 -0.000003254 -0.000000573 19 1 0.000002728 -0.000006219 0.000002188 20 1 -0.000000512 -0.000004914 0.000003645 21 1 -0.000004451 0.000000456 -0.000001734 22 1 0.000001705 0.000000982 0.000004249 23 1 0.000000496 -0.000002566 0.000000529 24 1 0.000004187 -0.000000158 -0.000003771 25 1 0.000001670 0.000003501 -0.000005337 26 1 -0.000001453 0.000006291 -0.000002843 27 1 0.000003083 -0.000003018 0.000001011 28 1 -0.000000527 -0.000000819 0.000003230 29 1 0.000001686 -0.000000800 0.000003454 30 1 0.000002822 -0.000005419 0.000001970 31 1 0.000004960 -0.000004598 0.000000137 32 1 0.000005106 -0.000003735 0.000001290 33 1 0.000005302 0.000000548 -0.000000078 34 1 0.000002786 0.000001958 -0.000004462 35 1 0.000002236 0.000001362 -0.000001143 36 1 -0.000000823 0.000007278 -0.000001739 37 1 -0.000005671 0.000001613 -0.000000944 38 1 -0.000007209 0.000004088 -0.000000969 39 1 -0.000000490 0.000003587 -0.000001545 40 1 -0.000002417 0.000002814 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025920 RMS 0.000005309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021488 RMS 0.000003790 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 3 2 5 4 6 7 8 9 10 11 13 12 Trust test=-9.13D-01 RLast= 7.06D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00176 0.00237 0.00303 0.00342 0.00390 Eigenvalues --- 0.00443 0.00473 0.00622 0.01118 0.01410 Eigenvalues --- 0.02054 0.02065 0.02156 0.02170 0.02213 Eigenvalues --- 0.02223 0.02239 0.02257 0.03130 0.03275 Eigenvalues --- 0.03319 0.03494 0.03973 0.04457 0.04751 Eigenvalues --- 0.04767 0.04799 0.04916 0.05272 0.05390 Eigenvalues --- 0.05426 0.05434 0.05443 0.05536 0.05593 Eigenvalues --- 0.05637 0.05647 0.06540 0.06823 0.08757 Eigenvalues --- 0.09086 0.09118 0.12521 0.12735 0.13265 Eigenvalues --- 0.15286 0.15675 0.15829 0.15991 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16033 0.16045 Eigenvalues --- 0.16096 0.16302 0.16521 0.17097 0.17505 Eigenvalues --- 0.20143 0.21830 0.22102 0.22168 0.22631 Eigenvalues --- 0.23085 0.23885 0.25564 0.27565 0.27894 Eigenvalues --- 0.28624 0.28930 0.29348 0.29644 0.29931 Eigenvalues --- 0.31485 0.32911 0.33692 0.33820 0.33905 Eigenvalues --- 0.34025 0.34075 0.34169 0.34236 0.34329 Eigenvalues --- 0.34355 0.34412 0.34457 0.34459 0.34472 Eigenvalues --- 0.34486 0.34510 0.34524 0.34542 0.34661 Eigenvalues --- 0.34839 0.35443 0.35480 0.35515 0.35898 Eigenvalues --- 0.38936 0.43823 0.45248 0.46376 0.46862 Eigenvalues --- 0.47647 0.48718 0.53620 0.583401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.12154308D-08. Quartic linear search produced a step of -0.83430. Iteration 1 RMS(Cart)= 0.00184278 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000172 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 2.65764 0.00000 -0.00001 -0.00002 -0.00003 2.65762 R2 2.67606 0.00000 0.00001 0.00001 0.00002 2.67608 R3 2.92647 0.00001 0.00004 -0.00003 0.00001 2.92648 R4 2.63446 0.00000 0.00001 -0.00001 0.00000 2.63446 R5 2.04619 -0.00001 -0.00002 0.00001 -0.00001 2.04618 R6 2.63297 -0.00001 -0.00002 0.00000 -0.00002 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62522 -0.00001 -0.00001 0.00000 -0.00001 2.62522 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 -0.00001 0.00001 -0.00001 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59534 -0.00002 -0.00004 -0.00003 -0.00008 2.59526 R13 1.82025 0.00000 0.00000 0.00000 0.00000 1.82025 R14 2.96167 -0.00001 -0.00005 -0.00001 -0.00006 2.96161 R15 2.91777 0.00000 -0.00002 0.00001 -0.00001 2.91776 R16 2.95588 0.00000 -0.00004 0.00002 -0.00002 2.95586 R17 2.93944 -0.00001 0.00000 -0.00002 -0.00002 2.93942 R18 2.07715 0.00000 0.00000 0.00001 0.00001 2.07715 R19 2.07374 0.00000 -0.00001 0.00000 0.00000 2.07373 R20 2.06651 0.00000 0.00000 0.00001 0.00000 2.06651 R21 2.06404 0.00000 -0.00001 0.00000 0.00000 2.06403 R22 2.06871 0.00000 0.00001 -0.00001 0.00000 2.06871 R23 2.91902 0.00000 -0.00002 0.00000 -0.00002 2.91901 R24 2.90616 -0.00001 -0.00002 0.00000 -0.00002 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89440 0.00000 -0.00001 -0.00001 -0.00001 2.89438 R27 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R28 2.07250 0.00000 -0.00002 0.00000 -0.00001 2.07248 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06751 0.00000 0.00000 0.00000 -0.00001 2.06750 R33 2.06879 0.00000 0.00002 0.00000 0.00002 2.06880 R34 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R35 2.89614 -0.00001 -0.00001 -0.00001 -0.00002 2.89612 R36 2.07190 0.00000 -0.00001 0.00001 0.00000 2.07189 R37 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06697 0.00000 0.00001 -0.00001 0.00000 2.06697 A1 2.02126 0.00000 -0.00001 0.00003 0.00002 2.02128 A2 2.11698 0.00002 0.00007 -0.00003 0.00004 2.11702 A3 2.14472 -0.00002 -0.00006 0.00000 -0.00006 2.14466 A4 2.14892 0.00000 0.00001 -0.00001 0.00000 2.14892 A5 2.07865 0.00000 0.00001 -0.00001 0.00000 2.07865 A6 2.05562 0.00000 -0.00002 0.00002 0.00000 2.05562 A7 2.08596 0.00000 -0.00001 0.00000 -0.00001 2.08595 A8 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A9 2.10688 0.00000 0.00000 0.00000 0.00000 2.10688 A10 2.08226 0.00000 0.00000 0.00001 0.00001 2.08227 A11 2.10777 0.00000 0.00001 -0.00001 0.00000 2.10777 A12 2.09314 0.00000 -0.00001 0.00000 -0.00001 2.09313 A13 2.10765 0.00000 0.00001 0.00000 0.00001 2.10766 A14 2.12263 0.00000 -0.00002 0.00000 -0.00002 2.12261 A15 2.05290 0.00000 0.00001 0.00000 0.00001 2.05291 A16 2.12027 0.00000 0.00000 -0.00003 -0.00003 2.12024 A17 2.17085 0.00000 0.00000 -0.00001 0.00000 2.17085 A18 1.99206 0.00000 0.00000 0.00003 0.00003 1.99210 A19 1.91699 0.00000 -0.00001 0.00003 0.00002 1.91701 A20 1.95882 0.00000 -0.00001 -0.00002 -0.00003 1.95879 A21 1.94786 0.00001 0.00016 -0.00009 0.00006 1.94792 A22 1.92872 -0.00001 -0.00001 0.00008 0.00007 1.92879 A23 1.85931 -0.00001 -0.00010 0.00000 -0.00009 1.85922 A24 1.88378 0.00000 0.00002 0.00003 0.00005 1.88383 A25 1.88174 0.00001 -0.00006 0.00000 -0.00006 1.88168 A26 2.03621 0.00000 -0.00010 -0.00001 -0.00011 2.03610 A27 1.93308 0.00000 0.00011 0.00000 0.00011 1.93319 A28 1.86119 0.00000 -0.00010 0.00000 -0.00010 1.86109 A29 1.89642 0.00000 0.00004 -0.00001 0.00003 1.89645 A30 1.91523 0.00000 -0.00003 0.00004 0.00001 1.91524 A31 1.80776 0.00000 0.00010 -0.00002 0.00007 1.80783 A32 1.95428 -0.00001 0.00001 0.00000 0.00001 1.95429 A33 1.96352 0.00000 -0.00002 0.00001 -0.00001 1.96351 A34 1.90640 0.00000 -0.00002 0.00001 -0.00001 1.90639 A35 1.88024 0.00000 0.00005 -0.00002 0.00003 1.88026 A36 1.87954 0.00000 -0.00003 0.00001 -0.00002 1.87952 A37 1.87643 0.00000 0.00001 -0.00001 0.00000 1.87644 A38 1.93222 0.00000 0.00004 0.00000 0.00004 1.93226 A39 1.94127 0.00000 -0.00008 0.00001 -0.00006 1.94121 A40 1.88497 0.00000 0.00000 -0.00002 -0.00002 1.88494 A41 1.95284 0.00000 0.00006 0.00003 0.00009 1.95292 A42 1.86496 0.00000 0.00001 0.00000 0.00001 1.86497 A43 1.88400 0.00000 -0.00003 -0.00001 -0.00005 1.88396 A44 2.00759 0.00001 0.00000 0.00003 0.00002 2.00761 A45 1.89748 0.00000 0.00000 -0.00002 -0.00002 1.89746 A46 1.89258 0.00000 0.00000 0.00000 -0.00001 1.89257 A47 1.91067 0.00000 0.00000 0.00000 0.00001 1.91068 A48 1.89804 0.00000 0.00001 0.00000 0.00000 1.89804 A49 1.85108 0.00000 0.00000 -0.00001 -0.00001 1.85107 A50 1.93345 0.00000 -0.00001 0.00002 0.00000 1.93345 A51 1.93830 0.00000 0.00000 0.00001 0.00001 1.93831 A52 1.95842 0.00000 0.00001 0.00000 0.00000 1.95843 A53 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87679 A54 1.87311 0.00000 0.00001 -0.00001 0.00000 1.87311 A55 1.88030 0.00000 0.00000 -0.00001 0.00000 1.88030 A56 1.95311 0.00000 0.00002 0.00001 0.00003 1.95314 A57 1.94260 0.00000 -0.00007 0.00001 -0.00006 1.94253 A58 1.93377 0.00000 0.00003 0.00000 0.00003 1.93380 A59 1.87527 0.00000 0.00000 -0.00001 -0.00001 1.87526 A60 1.87963 0.00000 0.00001 0.00000 0.00001 1.87963 A61 1.87612 0.00000 0.00001 -0.00001 0.00000 1.87612 A62 2.02753 0.00001 -0.00004 0.00001 -0.00003 2.02750 A63 1.91799 -0.00001 -0.00001 0.00005 0.00004 1.91803 A64 1.87710 0.00000 0.00003 -0.00004 -0.00001 1.87709 A65 1.88000 0.00000 -0.00002 0.00002 0.00001 1.88001 A66 1.90887 0.00000 0.00002 -0.00002 0.00000 1.90887 A67 1.84392 0.00000 0.00003 -0.00004 -0.00001 1.84392 A68 1.92192 0.00000 -0.00001 0.00002 0.00001 1.92193 A69 1.95813 0.00000 0.00000 -0.00002 -0.00002 1.95811 A70 1.94378 0.00000 -0.00001 0.00002 0.00001 1.94379 A71 1.87192 0.00000 0.00001 0.00000 0.00001 1.87193 A72 1.88117 0.00000 0.00000 0.00000 0.00000 1.88117 A73 1.88376 0.00000 0.00001 -0.00001 0.00000 1.88375 D1 -0.00710 0.00000 0.00005 -0.00009 -0.00004 -0.00714 D2 3.13675 0.00000 0.00007 -0.00010 -0.00002 3.13672 D3 3.11250 0.00000 0.00001 0.00001 0.00003 3.11253 D4 -0.02684 0.00000 0.00003 0.00001 0.00004 -0.02679 D5 0.01000 0.00000 -0.00006 0.00010 0.00004 0.01004 D6 -3.13170 0.00000 0.00004 0.00010 0.00014 -3.13156 D7 -3.10922 0.00000 -0.00002 -0.00001 -0.00003 -3.10925 D8 0.03227 0.00000 0.00008 -0.00001 0.00007 0.03234 D9 2.13070 0.00000 -0.00030 -0.00039 -0.00069 2.13001 D10 0.04497 0.00001 -0.00027 -0.00032 -0.00059 0.04438 D11 -2.04881 0.00000 -0.00029 -0.00031 -0.00060 -2.04941 D12 -1.03447 0.00000 -0.00034 -0.00028 -0.00061 -1.03508 D13 -3.12020 0.00000 -0.00032 -0.00020 -0.00052 -3.12071 D14 1.06921 -0.00001 -0.00033 -0.00019 -0.00053 1.06868 D15 -0.00151 0.00000 -0.00001 0.00002 0.00001 -0.00151 D16 -3.14065 0.00000 -0.00001 0.00002 0.00001 -3.14064 D17 3.13785 0.00000 -0.00003 0.00003 -0.00001 3.13785 D18 -0.00129 0.00000 -0.00003 0.00003 0.00000 -0.00129 D19 0.00753 0.00000 -0.00002 0.00004 0.00002 0.00754 D20 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D21 -3.13655 0.00000 -0.00003 0.00004 0.00001 -3.13653 D22 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D23 -0.00463 0.00000 0.00002 -0.00003 -0.00001 -0.00465 D24 3.13317 0.00000 0.00001 -0.00005 -0.00003 3.13314 D25 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D26 -0.00355 0.00000 0.00000 -0.00001 -0.00001 -0.00356 D27 -0.00445 0.00000 0.00003 -0.00004 -0.00002 -0.00446 D28 3.13724 0.00000 -0.00006 -0.00004 -0.00011 3.13713 D29 3.14079 0.00000 0.00003 -0.00003 0.00000 3.14079 D30 -0.00071 0.00000 -0.00006 -0.00003 -0.00009 -0.00080 D31 0.12157 0.00000 -0.00028 0.00014 -0.00014 0.12143 D32 -3.02012 0.00000 -0.00019 0.00014 -0.00005 -3.02017 D33 -0.90792 -0.00001 -0.00020 -0.00014 -0.00034 -0.90826 D34 1.27325 -0.00001 -0.00013 -0.00016 -0.00029 1.27295 D35 -3.05444 -0.00001 -0.00002 -0.00019 -0.00021 -3.05465 D36 1.22884 0.00000 -0.00008 -0.00027 -0.00035 1.22849 D37 -2.87319 0.00000 -0.00001 -0.00029 -0.00030 -2.87348 D38 -0.91769 0.00000 0.00010 -0.00031 -0.00021 -0.91790 D39 -3.03740 0.00000 -0.00019 -0.00025 -0.00044 -3.03784 D40 -0.85624 0.00000 -0.00012 -0.00027 -0.00039 -0.85663 D41 1.09926 0.00000 -0.00001 -0.00029 -0.00030 1.09895 D42 1.08874 0.00000 0.00091 0.00017 0.00108 1.08982 D43 -1.03191 0.00000 0.00086 0.00018 0.00104 -1.03087 D44 -3.11414 0.00000 0.00087 0.00018 0.00105 -3.11309 D45 -1.05491 0.00000 0.00090 0.00025 0.00114 -1.05377 D46 3.10762 0.00000 0.00084 0.00026 0.00110 3.10873 D47 1.02540 0.00000 0.00085 0.00026 0.00111 1.02651 D48 -3.07323 0.00000 0.00095 0.00021 0.00116 -3.07206 D49 1.08931 0.00000 0.00090 0.00022 0.00112 1.09043 D50 -0.99292 0.00000 0.00091 0.00022 0.00113 -0.99179 D51 1.04255 0.00000 -0.00056 0.00028 -0.00027 1.04228 D52 -1.09676 0.00000 -0.00049 0.00020 -0.00029 -1.09705 D53 -3.09583 0.00001 -0.00054 0.00024 -0.00030 -3.09613 D54 -3.09269 0.00000 -0.00056 0.00033 -0.00024 -3.09293 D55 1.05119 0.00000 -0.00050 0.00024 -0.00026 1.05093 D56 -0.94789 0.00000 -0.00055 0.00028 -0.00026 -0.94815 D57 -1.09051 -0.00001 -0.00070 0.00035 -0.00035 -1.09087 D58 3.05336 0.00000 -0.00064 0.00026 -0.00037 3.05299 D59 1.05429 0.00000 -0.00068 0.00030 -0.00038 1.05391 D60 2.13943 0.00000 -0.00140 -0.00086 -0.00225 2.13717 D61 -1.96108 0.00000 -0.00134 -0.00082 -0.00216 -1.96324 D62 0.10326 0.00000 -0.00143 -0.00084 -0.00227 0.10099 D63 -0.06015 0.00000 -0.00150 -0.00085 -0.00235 -0.06249 D64 2.12253 0.00000 -0.00145 -0.00081 -0.00226 2.12027 D65 -2.09631 0.00000 -0.00154 -0.00083 -0.00236 -2.09867 D66 -2.02545 0.00000 -0.00162 -0.00083 -0.00245 -2.02790 D67 0.15723 0.00000 -0.00157 -0.00079 -0.00236 0.15487 D68 2.22157 0.00000 -0.00166 -0.00081 -0.00247 2.21910 D69 -3.00750 0.00000 -0.00009 0.00040 0.00031 -3.00719 D70 1.12654 0.00000 -0.00009 0.00039 0.00030 1.12684 D71 -0.87861 0.00000 -0.00009 0.00041 0.00033 -0.87829 D72 1.09956 0.00000 -0.00006 0.00037 0.00030 1.09987 D73 -1.04958 0.00000 -0.00006 0.00035 0.00029 -1.04928 D74 -3.05473 0.00000 -0.00006 0.00038 0.00032 -3.05441 D75 -0.95902 0.00000 -0.00006 0.00037 0.00031 -0.95871 D76 -3.10816 0.00000 -0.00007 0.00036 0.00029 -3.10787 D77 1.16987 0.00000 -0.00006 0.00038 0.00032 1.17019 D78 3.05809 0.00000 0.00025 0.00024 0.00048 3.05858 D79 0.95953 0.00000 0.00028 0.00024 0.00052 0.96005 D80 -1.12706 0.00000 0.00029 0.00024 0.00054 -1.12652 D81 -1.05401 0.00000 0.00028 0.00026 0.00055 -1.05346 D82 3.13061 0.00000 0.00032 0.00027 0.00058 3.13119 D83 1.04402 0.00000 0.00033 0.00027 0.00060 1.04462 D84 0.99317 0.00000 0.00031 0.00027 0.00058 0.99375 D85 -1.10540 0.00000 0.00035 0.00027 0.00062 -1.10478 D86 3.09120 0.00000 0.00036 0.00027 0.00063 3.09183 D87 3.07316 0.00000 -0.00020 -0.00016 -0.00036 3.07279 D88 0.98873 0.00000 -0.00019 -0.00017 -0.00036 0.98837 D89 -1.11693 0.00000 -0.00020 -0.00016 -0.00036 -1.11729 D90 -1.06794 0.00000 -0.00020 -0.00016 -0.00037 -1.06830 D91 3.13082 0.00000 -0.00019 -0.00017 -0.00036 3.13046 D92 1.02517 0.00000 -0.00020 -0.00016 -0.00036 1.02480 D93 0.94722 0.00000 -0.00020 -0.00017 -0.00037 0.94684 D94 -1.13721 0.00000 -0.00019 -0.00018 -0.00037 -1.13757 D95 3.04032 0.00000 -0.00020 -0.00017 -0.00037 3.03995 D96 -3.08600 0.00000 0.00049 0.00000 0.00049 -3.08550 D97 1.11365 0.00000 0.00048 0.00001 0.00049 1.11414 D98 -1.00012 0.00000 0.00048 0.00002 0.00051 -0.99961 D99 -0.92687 0.00000 0.00043 0.00010 0.00053 -0.92634 D100 -3.01041 0.00000 0.00043 0.00010 0.00053 -3.00988 D101 1.15901 0.00000 0.00042 0.00012 0.00054 1.15955 D102 1.06909 0.00000 0.00047 0.00006 0.00053 1.06962 D103 -1.01444 0.00000 0.00046 0.00006 0.00052 -1.01392 D104 -3.12821 0.00000 0.00045 0.00008 0.00054 -3.12767 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009026 0.001800 NO RMS Displacement 0.001843 0.001200 NO Predicted change in Energy=-8.950185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005803 0.016809 0.009230 2 6 0 0.003445 1.423088 0.023022 3 6 0 1.169709 2.186814 0.030269 4 6 0 2.408217 1.548575 0.025576 5 6 0 2.457729 0.160412 0.004601 6 6 0 1.281642 -0.597514 -0.006162 7 8 0 1.488502 -1.954947 -0.032353 8 6 0 -1.315566 -0.790206 0.040046 9 6 0 -1.456748 -1.744032 -1.195452 10 6 0 -2.549269 0.138021 0.021507 11 6 0 -1.263672 -1.101573 -2.598830 12 6 0 -0.128979 -1.809080 -3.372079 13 6 0 0.270820 -1.141009 -4.691083 14 6 0 -2.580454 -1.093210 -3.393204 15 6 0 -1.393858 -1.664314 1.334822 16 6 0 -1.341759 -0.906628 2.665962 17 1 0 -0.943567 1.948017 0.030514 18 1 0 1.104352 3.270353 0.041807 19 1 0 3.329523 2.123546 0.033498 20 1 0 3.401490 -0.375045 -0.007537 21 1 0 0.648263 -2.411452 -0.148209 22 1 0 -0.776027 -2.602303 -1.104939 23 1 0 -2.453732 -2.197816 -1.129642 24 1 0 -2.599618 0.733415 -0.894367 25 1 0 -2.566041 0.827932 0.868105 26 1 0 -3.458398 -0.469566 0.073653 27 1 0 -0.948916 -0.059166 -2.454516 28 1 0 -0.428468 -2.850151 -3.564248 29 1 0 0.752911 -1.862120 -2.722284 30 1 0 1.123197 -1.656772 -5.144949 31 1 0 0.563763 -0.097060 -4.530828 32 1 0 -0.542959 -1.150305 -5.422834 33 1 0 -2.477733 -0.569373 -4.348214 34 1 0 -3.380178 -0.599040 -2.832182 35 1 0 -2.912250 -2.116716 -3.608235 36 1 0 -0.581212 -2.400307 1.337818 37 1 0 -2.322366 -2.248471 1.284328 38 1 0 -1.345895 -1.613368 3.501903 39 1 0 -2.201646 -0.243141 2.797712 40 1 0 -0.434153 -0.301296 2.744775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.462528 1.394095 0.000000 4 C 2.849240 2.408046 1.393296 0.000000 5 C 2.456132 2.760109 2.401241 1.389205 0.000000 6 C 1.416120 2.391125 2.786815 2.424021 1.399195 7 O 2.467376 3.690472 4.154483 3.622692 2.327124 8 C 1.548624 2.576577 3.878058 4.397348 3.891360 9 C 2.586672 3.694251 4.883873 5.222081 4.515547 10 C 2.557975 2.857927 4.245989 5.154255 5.007076 11 C 3.108749 3.854038 4.862817 5.233886 4.713733 12 C 3.845164 4.689473 5.406452 5.408814 4.687421 13 C 4.848063 5.372976 5.845816 5.835169 5.340946 14 C 4.415588 4.967785 6.045034 6.599540 6.204831 15 C 2.557815 3.633913 4.806757 5.147092 4.464732 16 C 3.118796 3.771244 4.777419 5.202114 4.759993 17 H 2.152050 1.082791 2.126725 3.375505 3.842528 18 H 3.434155 2.150520 1.085570 2.159825 3.391865 19 H 3.935231 3.399051 2.160743 1.086029 2.148198 20 H 3.418263 3.844597 3.397852 2.165179 1.085148 21 H 2.516742 3.892147 4.631178 4.336987 3.148333 22 H 2.951674 4.252488 5.292469 5.352314 4.395549 23 H 3.500129 4.525185 5.805144 6.245681 5.565087 24 H 2.849250 2.844852 4.144290 5.156471 5.168484 25 H 2.830189 2.769591 4.062556 5.096315 5.140962 26 H 3.498771 3.945764 5.336441 6.204222 5.949974 27 H 2.643351 3.040109 3.963225 4.472810 4.207220 28 H 4.601934 5.596037 6.391067 6.346843 5.489108 29 H 3.398487 4.346378 4.913668 4.682266 3.799071 30 H 5.533083 6.119421 6.446565 6.217705 5.621476 31 H 4.575632 4.833462 5.136814 5.183719 4.921739 32 H 5.583065 6.047996 6.618604 6.758592 6.338703 33 H 5.049641 5.406833 6.330206 6.891172 6.621054 34 H 4.462931 4.867247 6.054426 6.803275 6.534926 35 H 5.114001 5.849574 6.958553 7.412578 6.861090 36 H 2.819962 4.085201 5.081052 5.123704 4.191648 37 H 3.489662 4.525554 5.782647 6.195195 5.503610 38 H 4.084524 4.810759 5.729040 6.014657 5.463056 39 H 3.565955 3.916331 4.992941 5.669729 5.447394 40 H 2.788899 3.251605 4.016418 4.346854 4.010575 6 7 8 9 10 6 C 0.000000 7 O 1.373353 0.000000 8 C 2.604757 3.037212 0.000000 9 C 3.198077 3.173607 1.567218 0.000000 10 C 3.900982 4.548297 1.544011 2.493334 0.000000 11 C 3.668055 3.858693 2.657688 1.555475 3.171044 12 C 3.845406 3.713663 3.753491 2.550472 4.600591 13 C 4.823446 4.883545 5.002326 3.945575 5.638912 14 C 5.160771 5.347365 3.671370 2.552723 3.630035 15 C 3.177200 3.203378 1.564174 2.532311 2.511609 16 C 3.757397 4.048488 2.628626 3.952846 3.089095 17 H 3.381218 4.599134 2.763392 3.923974 2.419596 18 H 3.872225 5.239926 4.726959 5.764903 4.812574 19 H 3.405812 4.475243 5.483324 6.275099 6.205050 20 H 2.131490 2.481175 4.735530 5.185340 5.972906 21 H 1.926581 0.963234 2.553528 2.444021 4.093021 22 H 3.075792 2.587973 2.210382 1.099183 3.452918 23 H 4.216183 4.099297 2.155217 1.097373 2.605840 24 H 4.198150 4.968206 2.200758 2.744913 1.093552 25 H 4.195344 4.999455 2.206295 3.479051 1.092240 26 H 4.742438 5.166179 2.166949 2.691002 1.094713 27 H 3.355540 3.924521 2.625203 2.163772 2.954777 28 H 4.545199 4.117092 4.245145 2.809280 5.126852 29 H 3.042385 2.790240 3.613595 2.688449 4.736386 30 H 5.249216 5.134296 5.795057 4.718290 6.587910 31 H 4.608515 4.954106 4.990513 4.233168 5.519962 32 H 5.742394 5.816491 5.528983 4.365579 5.943561 33 H 5.743441 6.023080 4.544912 3.515984 4.427187 34 H 5.451510 5.777678 3.542437 2.772990 3.062223 35 H 5.733379 5.672717 4.197497 2.842340 4.288429 36 H 2.920029 2.521791 2.194520 2.759478 3.471171 37 H 4.168921 4.042588 2.165277 2.674521 2.709529 38 H 4.499159 4.543286 3.558507 4.700480 4.077821 39 H 4.485598 4.955475 2.947735 4.330463 2.823728 40 H 3.255665 3.760798 2.886430 4.318863 3.476046 11 12 13 14 15 11 C 0.000000 12 C 1.544671 0.000000 13 C 2.594946 1.531642 0.000000 14 C 1.537861 2.553948 3.133136 0.000000 15 C 3.975832 4.876043 6.273478 4.907993 0.000000 16 C 5.268979 6.224404 7.535347 6.187299 1.532559 17 H 4.039296 5.133904 5.771507 4.863158 3.866900 18 H 5.629763 6.243105 6.523430 6.664666 5.680130 19 H 6.199030 6.246978 6.506508 7.551002 6.192871 20 H 5.385757 5.083386 5.685367 6.911017 5.143880 21 H 3.372954 3.370504 4.732250 4.763650 2.632081 22 H 2.172947 2.487529 4.011446 3.281688 2.685884 23 H 2.185522 3.253325 4.606939 2.521889 2.735241 24 H 2.838507 4.325204 5.115460 3.095337 3.488875 25 H 4.175978 5.556282 6.544393 4.674372 2.793408 26 H 3.515454 4.975178 6.087742 3.630263 2.698202 27 H 1.098412 2.139256 2.767737 2.147626 4.139270 28 H 2.164977 1.100206 2.163314 2.783369 5.132161 29 H 2.158768 1.096712 2.151414 3.486069 4.594328 30 H 3.533853 2.175824 1.094785 4.135607 6.951479 31 H 2.842742 2.180275 1.096050 3.488926 6.379217 32 H 2.914928 2.193389 1.094432 2.876464 6.830384 33 H 2.194886 2.829551 2.828227 1.094076 5.888173 34 H 2.187828 3.510838 4.132678 1.094763 4.737531 35 H 2.183397 2.810162 3.500928 1.097220 5.190760 36 H 4.201150 4.768354 6.217672 5.299815 1.096398 37 H 4.185108 5.165864 6.607316 4.824992 1.098143 38 H 6.122715 6.983611 8.364324 7.024044 2.168211 39 H 5.544310 6.694359 7.937337 6.260476 2.193696 40 H 5.466503 6.307333 7.516255 6.550459 2.183304 16 17 18 19 20 16 C 0.000000 17 H 3.905527 0.000000 18 H 5.506071 2.437760 0.000000 19 H 6.158953 4.276695 2.503321 0.000000 20 H 5.470703 4.927229 4.309083 2.499964 0.000000 21 H 3.760883 4.644441 5.703247 5.271468 3.427390 22 H 4.173136 4.692839 6.272076 6.362801 4.859694 23 H 4.160560 4.562290 6.628207 7.312530 6.234199 24 H 4.116782 2.252369 4.586052 6.160203 6.166721 25 H 2.782059 2.142095 4.485530 6.093674 6.150230 26 H 3.375092 3.488688 5.899720 7.266478 6.861019 27 H 5.204980 3.194400 4.640392 5.409203 5.001352 28 H 6.589909 6.017480 7.267306 7.197495 5.783159 29 H 5.859506 4.997308 5.840034 5.488060 4.073846 30 H 8.224905 6.637126 7.153975 6.780486 5.764239 31 H 7.488672 5.221133 5.704446 5.780449 5.346975 32 H 8.131795 6.284831 7.219291 7.448877 6.744268 33 H 7.113567 5.278653 6.844495 7.757282 7.310575 34 H 5.871912 4.540881 6.583542 7.787469 7.349817 35 H 6.579993 5.799850 7.646987 8.378649 7.474072 36 H 2.138569 4.555027 6.056167 6.120486 4.666217 37 H 2.161260 4.591693 6.613900 7.254168 6.159640 38 H 1.094668 4.989577 6.467357 6.917651 6.032187 39 H 1.094065 3.747175 5.556013 6.620870 6.267531 40 H 1.093795 3.561758 4.736002 5.234132 4.721527 21 22 23 24 25 21 H 0.000000 22 H 1.726372 0.000000 23 H 3.260556 1.725953 0.000000 24 H 4.582103 3.807471 2.944274 0.000000 25 H 4.675281 4.343221 3.627500 1.765325 0.000000 26 H 4.548055 3.623914 2.333263 1.766842 1.763791 27 H 3.661049 2.884232 2.931482 2.405632 3.800244 28 H 3.608480 2.496083 3.233349 4.968310 6.143555 29 H 2.634118 2.345491 3.596076 4.617091 5.580567 30 H 5.075679 4.563197 5.404613 6.135128 7.479376 31 H 4.956904 4.450618 5.008644 4.890860 6.308705 32 H 5.552582 4.561451 4.814544 5.318389 6.897986 33 H 5.550238 4.188967 3.607160 3.693395 5.400949 34 H 5.168838 3.711877 2.512574 2.477869 4.048604 35 H 4.973520 3.326520 2.521951 3.947919 5.369212 36 H 1.928733 2.458825 3.104142 4.344747 3.818600 37 H 3.302024 2.867919 2.418073 3.703408 3.113981 38 H 4.235201 4.746128 4.797926 5.138717 3.792835 39 H 4.637026 4.777941 4.394134 3.839726 2.236820 40 H 3.740821 4.497978 4.763045 4.359268 3.056467 26 27 28 29 30 26 H 0.000000 27 H 3.585745 0.000000 28 H 5.299243 3.048273 0.000000 29 H 5.243242 2.493704 1.755211 0.000000 30 H 7.045160 3.752923 2.516035 2.459387 0.000000 31 H 6.125176 2.569183 3.081933 2.534175 1.767149 32 H 6.258958 3.188463 2.521294 3.078787 1.763463 33 H 4.530405 2.486701 3.164813 3.840821 3.844986 34 H 2.909769 2.518954 3.783651 4.323179 5.171854 35 H 4.070341 3.069081 2.590180 3.779303 4.342565 36 H 3.688370 4.471907 4.925033 4.307431 6.744193 37 H 2.433271 4.545149 5.239996 5.065525 7.318308 38 H 4.186150 6.168636 7.231998 6.573232 8.992573 39 H 3.008521 5.402693 7.100366 6.466905 8.725756 40 H 4.038473 5.230319 6.804445 5.808101 8.155391 31 32 33 34 35 31 H 0.000000 32 H 1.769133 0.000000 33 H 3.083362 2.288152 0.000000 34 H 4.323430 3.881389 1.764551 0.000000 35 H 4.124664 3.136919 1.769363 1.767641 0.000000 36 H 6.407568 6.875347 6.267382 5.335511 5.475181 37 H 6.839178 7.025545 5.879545 4.559084 4.929756 38 H 8.394686 8.972740 7.999708 6.729622 7.298006 39 H 7.834305 8.435139 7.158695 5.762926 6.712034 40 H 7.346560 8.212338 7.386378 6.314282 7.056731 36 37 38 39 40 36 H 0.000000 37 H 1.748580 0.000000 38 H 2.426371 2.504893 0.000000 39 H 3.067648 2.515205 1.762305 0.000000 40 H 2.531205 3.080543 1.768064 1.769241 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 -0.948045 -0.104733 0.235870 2 6 0 -1.411087 -0.539472 1.490626 3 6 0 -2.023536 -1.775847 1.690084 4 6 0 -2.197607 -2.637952 0.609460 5 6 0 -1.748539 -2.252243 -0.647304 6 6 0 -1.131766 -1.010716 -0.836902 7 8 0 -0.736571 -0.771600 -2.130248 8 6 0 -0.307787 1.293694 0.055013 9 6 0 1.147999 1.209524 -0.519247 10 6 0 -0.207496 2.050956 1.396827 11 6 0 2.138232 0.268197 0.224288 12 6 0 2.706467 -0.797434 -0.738805 13 6 0 3.549001 -1.889408 -0.072728 14 6 0 3.253977 1.068781 0.916526 15 6 0 -1.161958 2.165159 -0.923548 16 6 0 -2.612834 2.426452 -0.504715 17 1 0 -1.293327 0.109713 2.349188 18 1 0 -2.361469 -2.056009 2.682945 19 1 0 -2.674287 -3.604827 0.741315 20 1 0 -1.857756 -2.897231 -1.513103 21 1 0 -0.226384 0.044429 -2.170569 22 1 0 1.131898 0.933395 -1.583059 23 1 0 1.543190 2.233253 -0.524701 24 1 0 0.436776 1.532297 2.112203 25 1 0 -1.181584 2.194447 1.869638 26 1 0 0.222120 3.042222 1.220137 27 1 0 1.577059 -0.270359 0.999885 28 1 0 3.305325 -0.291943 -1.511011 29 1 0 1.869020 -1.270528 -1.265723 30 1 0 3.857136 -2.642922 -0.804726 31 1 0 2.979811 -2.403244 0.710421 32 1 0 4.458748 -1.488561 0.384945 33 1 0 3.908896 0.425503 1.511738 34 1 0 2.840567 1.827797 1.588459 35 1 0 3.877655 1.587073 0.177412 36 1 0 -1.179785 1.701765 -1.917045 37 1 0 -0.641993 3.123688 -1.053072 38 1 0 -3.132957 2.994129 -1.282861 39 1 0 -2.677732 3.008219 0.419575 40 1 0 -3.158478 1.490747 -0.352678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941009 0.4388860 0.3409554 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 1181.2348894592 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) = -661.312203837 A.U. after 7 cycles Convg = 0.4793D-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 0.000000209 -0.000002895 -0.000003352 2 6 0.000002759 0.000002321 0.000000422 3 6 0.000002820 -0.000003697 -0.000000511 4 6 0.000002655 -0.000004941 0.000001249 5 6 0.000001835 -0.000005212 0.000002294 6 6 -0.000001933 0.000004872 -0.000003928 7 8 -0.000002560 -0.000008422 0.000010783 8 6 -0.000004922 0.000001779 0.000001613 9 6 -0.000013395 0.000004040 -0.000000548 10 6 -0.000001732 0.000006104 -0.000001051 11 6 0.000001728 -0.000002083 0.000004675 12 6 -0.000000288 -0.000005915 -0.000000303 13 6 0.000003059 -0.000001959 0.000000220 14 6 0.000001679 0.000004122 0.000000644 15 6 -0.000005868 0.000004698 0.000002889 16 6 -0.000005794 0.000003429 -0.000000533 17 1 0.000004441 0.000001490 -0.000002546 18 1 0.000005956 -0.000001913 -0.000001011 19 1 0.000003237 -0.000005269 0.000002704 20 1 -0.000000706 -0.000005977 0.000003753 21 1 -0.000003739 -0.000001095 -0.000003467 22 1 0.000002261 0.000003436 0.000003873 23 1 0.000000395 -0.000004985 -0.000001197 24 1 0.000004691 0.000007027 -0.000000903 25 1 -0.000002046 0.000000332 -0.000001086 26 1 -0.000001523 0.000005212 -0.000008709 27 1 0.000010343 -0.000003030 -0.000003641 28 1 -0.000000832 -0.000001522 0.000001394 29 1 -0.000000647 -0.000003380 0.000000793 30 1 0.000001889 -0.000006555 0.000001696 31 1 0.000005066 -0.000005701 0.000001409 32 1 0.000002014 -0.000002050 0.000001192 33 1 0.000004401 0.000001769 -0.000003023 34 1 0.000000982 0.000003857 -0.000001519 35 1 0.000001167 0.000002889 -0.000001895 36 1 -0.000002877 0.000007164 0.000002896 37 1 -0.000002050 -0.000000593 -0.000002128 38 1 -0.000009147 0.000004731 -0.000000173 39 1 -0.000001659 0.000007179 -0.000004464 40 1 -0.000001867 0.000000743 0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013395 RMS 0.000003939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007871 RMS 0.000002091 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 3 2 5 4 6 7 8 9 10 11 13 12 14 Trust test= 9.48D-01 RLast= 2.62D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00155 0.00242 0.00298 0.00363 0.00378 Eigenvalues --- 0.00459 0.00480 0.00623 0.01099 0.01410 Eigenvalues --- 0.01817 0.02062 0.02154 0.02173 0.02213 Eigenvalues --- 0.02223 0.02239 0.02257 0.03139 0.03272 Eigenvalues --- 0.03319 0.03499 0.03957 0.04477 0.04745 Eigenvalues --- 0.04771 0.04819 0.04982 0.05270 0.05414 Eigenvalues --- 0.05424 0.05436 0.05489 0.05542 0.05592 Eigenvalues --- 0.05638 0.05658 0.06546 0.06705 0.08767 Eigenvalues --- 0.09083 0.09116 0.12508 0.12720 0.13307 Eigenvalues --- 0.15280 0.15692 0.15834 0.15951 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16015 0.16022 0.16038 Eigenvalues --- 0.16089 0.16310 0.16699 0.17170 0.17985 Eigenvalues --- 0.20433 0.21837 0.22052 0.22280 0.22835 Eigenvalues --- 0.23196 0.24041 0.25634 0.27597 0.27891 Eigenvalues --- 0.28603 0.28927 0.29371 0.29679 0.29924 Eigenvalues --- 0.31753 0.33022 0.33705 0.33813 0.33905 Eigenvalues --- 0.34033 0.34092 0.34179 0.34263 0.34350 Eigenvalues --- 0.34367 0.34419 0.34462 0.34478 0.34484 Eigenvalues --- 0.34494 0.34521 0.34538 0.34591 0.34793 Eigenvalues --- 0.34935 0.35441 0.35480 0.35516 0.35920 Eigenvalues --- 0.39045 0.44023 0.45809 0.46362 0.46929 Eigenvalues --- 0.47619 0.48644 0.53702 0.585591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.36015687D-07. Quartic linear search produced a step of -0.04002. Iteration 1 RMS(Cart)= 0.00150115 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000107 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 2.65762 0.00000 0.00000 0.00001 0.00001 2.65763 R2 2.67608 0.00000 0.00000 0.00001 0.00001 2.67609 R3 2.92648 0.00000 0.00000 0.00001 0.00002 2.92649 R4 2.63446 0.00000 0.00000 -0.00001 -0.00001 2.63445 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63295 0.00000 0.00000 0.00000 0.00000 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62522 0.00000 0.00000 -0.00001 -0.00001 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 0.00000 0.00000 0.00000 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59526 0.00001 0.00000 0.00003 0.00003 2.59529 R13 1.82025 0.00000 0.00000 0.00000 0.00000 1.82025 R14 2.96161 0.00000 0.00000 0.00001 0.00001 2.96162 R15 2.91776 0.00000 0.00000 0.00000 0.00000 2.91776 R16 2.95586 0.00000 0.00000 0.00002 0.00002 2.95588 R17 2.93942 0.00000 0.00000 -0.00003 -0.00002 2.93940 R18 2.07715 0.00000 0.00000 -0.00001 -0.00001 2.07714 R19 2.07373 0.00000 0.00000 0.00000 0.00000 2.07374 R20 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R21 2.06403 0.00000 0.00000 -0.00001 -0.00001 2.06403 R22 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R23 2.91901 0.00000 0.00000 0.00002 0.00002 2.91903 R24 2.90614 0.00000 0.00000 0.00001 0.00001 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89438 0.00000 0.00000 0.00000 0.00000 2.89439 R27 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 R28 2.07248 0.00000 0.00000 0.00002 0.00002 2.07251 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R33 2.06880 0.00000 0.00000 -0.00003 -0.00003 2.06878 R34 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R35 2.89612 0.00000 0.00000 0.00000 0.00000 2.89612 R36 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R37 2.07519 0.00000 0.00000 0.00001 0.00001 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06747 R40 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 A1 2.02128 0.00000 0.00000 -0.00002 -0.00002 2.02126 A2 2.11702 0.00000 0.00000 -0.00003 -0.00003 2.11699 A3 2.14466 0.00000 0.00000 0.00005 0.00005 2.14471 A4 2.14892 0.00000 0.00000 0.00001 0.00001 2.14892 A5 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A6 2.05562 0.00000 0.00000 -0.00001 -0.00001 2.05561 A7 2.08595 0.00000 0.00000 0.00001 0.00001 2.08596 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10688 0.00000 0.00000 -0.00001 -0.00001 2.10687 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08227 A11 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A12 2.09313 0.00000 0.00000 0.00001 0.00001 2.09314 A13 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 A14 2.12261 0.00000 0.00000 0.00001 0.00001 2.12262 A15 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05290 A16 2.12024 0.00000 0.00000 0.00001 0.00001 2.12025 A17 2.17085 0.00000 0.00000 0.00002 0.00002 2.17087 A18 1.99210 0.00000 0.00000 -0.00003 -0.00003 1.99206 A19 1.91701 0.00000 0.00000 0.00000 -0.00001 1.91700 A20 1.95879 0.00000 0.00000 -0.00002 -0.00002 1.95878 A21 1.94792 0.00000 0.00000 -0.00003 -0.00002 1.94790 A22 1.92879 0.00000 0.00000 -0.00007 -0.00007 1.92872 A23 1.85922 0.00000 0.00000 0.00005 0.00005 1.85927 A24 1.88383 0.00000 0.00000 -0.00008 -0.00008 1.88375 A25 1.88168 0.00000 0.00000 0.00015 0.00015 1.88183 A26 2.03610 0.00000 0.00000 0.00008 0.00008 2.03618 A27 1.93319 0.00000 0.00000 -0.00013 -0.00013 1.93306 A28 1.86109 0.00000 0.00000 0.00014 0.00014 1.86123 A29 1.89645 0.00000 0.00000 -0.00008 -0.00008 1.89637 A30 1.91524 0.00000 0.00000 0.00006 0.00005 1.91529 A31 1.80783 0.00000 0.00000 -0.00007 -0.00007 1.80776 A32 1.95429 0.00000 0.00000 -0.00003 -0.00003 1.95426 A33 1.96351 0.00000 0.00000 0.00001 0.00001 1.96351 A34 1.90639 0.00000 0.00000 0.00003 0.00003 1.90642 A35 1.88026 0.00000 0.00000 -0.00003 -0.00003 1.88023 A36 1.87952 0.00000 0.00000 0.00002 0.00002 1.87954 A37 1.87644 0.00000 0.00000 0.00001 0.00001 1.87644 A38 1.93226 0.00001 0.00000 -0.00007 -0.00007 1.93219 A39 1.94121 0.00000 0.00000 0.00008 0.00008 1.94129 A40 1.88494 0.00000 0.00000 0.00000 0.00001 1.88495 A41 1.95292 0.00000 0.00000 -0.00006 -0.00006 1.95287 A42 1.86497 0.00000 0.00000 -0.00002 -0.00002 1.86495 A43 1.88396 0.00000 0.00000 0.00006 0.00006 1.88402 A44 2.00761 -0.00001 0.00000 0.00001 0.00000 2.00762 A45 1.89746 0.00000 0.00000 0.00002 0.00002 1.89748 A46 1.89257 0.00000 0.00000 -0.00002 -0.00002 1.89255 A47 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A48 1.89804 0.00000 0.00000 -0.00002 -0.00002 1.89802 A49 1.85107 0.00000 0.00000 0.00001 0.00001 1.85108 A50 1.93345 0.00000 0.00000 0.00001 0.00001 1.93346 A51 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A52 1.95843 0.00000 0.00000 -0.00001 -0.00001 1.95842 A53 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A54 1.87311 0.00000 0.00000 -0.00001 -0.00001 1.87311 A55 1.88030 0.00000 0.00000 0.00000 0.00000 1.88030 A56 1.95314 0.00000 0.00000 -0.00004 -0.00004 1.95310 A57 1.94253 0.00000 0.00000 0.00008 0.00008 1.94261 A58 1.93380 0.00000 0.00000 -0.00005 -0.00005 1.93375 A59 1.87526 0.00000 0.00000 0.00001 0.00001 1.87527 A60 1.87963 0.00000 0.00000 -0.00001 -0.00001 1.87963 A61 1.87612 0.00000 0.00000 0.00000 0.00000 1.87612 A62 2.02750 0.00000 0.00000 0.00007 0.00007 2.02758 A63 1.91803 0.00000 0.00000 -0.00010 -0.00011 1.91792 A64 1.87709 0.00000 0.00000 0.00004 0.00004 1.87714 A65 1.88001 0.00000 0.00000 -0.00006 -0.00006 1.87994 A66 1.90887 0.00000 0.00000 0.00003 0.00003 1.90890 A67 1.84392 0.00000 0.00000 0.00002 0.00002 1.84393 A68 1.92193 0.00000 0.00000 -0.00002 -0.00002 1.92192 A69 1.95811 0.00000 0.00000 0.00003 0.00003 1.95814 A70 1.94379 0.00000 0.00000 0.00000 0.00000 1.94378 A71 1.87193 0.00000 0.00000 -0.00002 -0.00002 1.87191 A72 1.88117 0.00000 0.00000 -0.00001 -0.00001 1.88116 A73 1.88375 0.00000 0.00000 0.00001 0.00001 1.88376 D1 -0.00714 0.00000 0.00000 0.00006 0.00006 -0.00708 D2 3.13672 0.00000 0.00000 0.00006 0.00006 3.13679 D3 3.11253 0.00000 0.00000 -0.00005 -0.00005 3.11248 D4 -0.02679 0.00000 0.00000 -0.00004 -0.00004 -0.02684 D5 0.01004 0.00000 0.00000 -0.00007 -0.00008 0.00996 D6 -3.13156 0.00000 0.00000 -0.00019 -0.00020 -3.13175 D7 -3.10925 0.00000 0.00000 0.00003 0.00003 -3.10921 D8 0.03234 0.00000 0.00000 -0.00009 -0.00009 0.03226 D9 2.13001 0.00000 0.00001 0.00059 0.00060 2.13061 D10 0.04438 0.00000 0.00001 0.00055 0.00056 0.04494 D11 -2.04941 0.00000 0.00001 0.00043 0.00044 -2.04897 D12 -1.03508 0.00000 0.00001 0.00048 0.00049 -1.03460 D13 -3.12071 0.00000 0.00001 0.00044 0.00044 -3.12027 D14 1.06868 0.00000 0.00001 0.00032 0.00032 1.06901 D15 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D16 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D17 3.13785 0.00000 0.00000 0.00000 0.00000 3.13784 D18 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D19 0.00754 0.00000 0.00000 -0.00004 -0.00004 0.00750 D20 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D21 -3.13653 0.00000 0.00000 -0.00004 -0.00004 -3.13657 D22 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D23 -0.00465 0.00000 0.00000 0.00002 0.00002 -0.00463 D24 3.13314 0.00000 0.00000 0.00005 0.00005 3.13319 D25 -3.14135 0.00000 0.00000 -0.00002 -0.00002 -3.14137 D26 -0.00356 0.00000 0.00000 0.00001 0.00001 -0.00356 D27 -0.00446 0.00000 0.00000 0.00004 0.00004 -0.00442 D28 3.13713 0.00000 0.00000 0.00015 0.00015 3.13728 D29 3.14079 0.00000 0.00000 0.00001 0.00001 3.14080 D30 -0.00080 0.00000 0.00000 0.00012 0.00012 -0.00068 D31 0.12143 0.00001 -0.00001 0.00025 0.00024 0.12167 D32 -3.02017 0.00000 -0.00001 0.00014 0.00013 -3.02004 D33 -0.90826 0.00000 0.00000 -0.00010 -0.00009 -0.90835 D34 1.27295 0.00000 0.00001 -0.00026 -0.00026 1.27270 D35 -3.05465 0.00000 0.00001 -0.00034 -0.00033 -3.05498 D36 1.22849 0.00000 0.00001 -0.00011 -0.00010 1.22839 D37 -2.87348 0.00000 0.00001 -0.00027 -0.00026 -2.87374 D38 -0.91790 0.00000 0.00001 -0.00034 -0.00033 -0.91823 D39 -3.03784 0.00000 0.00001 0.00005 0.00006 -3.03778 D40 -0.85663 0.00000 0.00001 -0.00011 -0.00010 -0.85673 D41 1.09895 0.00000 0.00001 -0.00019 -0.00017 1.09878 D42 1.08982 0.00000 0.00000 -0.00084 -0.00084 1.08898 D43 -1.03087 0.00000 0.00000 -0.00078 -0.00078 -1.03165 D44 -3.11309 0.00000 0.00000 -0.00081 -0.00081 -3.11390 D45 -1.05377 0.00000 0.00000 -0.00083 -0.00084 -1.05460 D46 3.10873 0.00000 0.00000 -0.00077 -0.00078 3.10795 D47 1.02651 0.00000 0.00000 -0.00081 -0.00081 1.02570 D48 -3.07206 0.00000 0.00000 -0.00084 -0.00084 -3.07291 D49 1.09043 0.00000 0.00000 -0.00078 -0.00079 1.08965 D50 -0.99179 0.00000 0.00000 -0.00082 -0.00082 -0.99261 D51 1.04228 0.00000 -0.00002 0.00075 0.00073 1.04301 D52 -1.09705 0.00000 -0.00001 0.00086 0.00085 -1.09620 D53 -3.09613 0.00000 -0.00001 0.00087 0.00086 -3.09527 D54 -3.09293 0.00000 -0.00002 0.00063 0.00061 -3.09231 D55 1.05093 0.00000 -0.00001 0.00075 0.00073 1.05166 D56 -0.94815 0.00000 -0.00002 0.00076 0.00074 -0.94741 D57 -1.09087 0.00000 -0.00002 0.00073 0.00071 -1.09016 D58 3.05299 0.00000 -0.00002 0.00084 0.00083 3.05382 D59 1.05391 0.00000 -0.00002 0.00086 0.00084 1.05475 D60 2.13717 0.00001 0.00002 0.00199 0.00202 2.13919 D61 -1.96324 0.00001 0.00002 0.00193 0.00195 -1.96129 D62 0.10099 0.00001 0.00002 0.00205 0.00207 0.10307 D63 -0.06249 0.00001 0.00002 0.00218 0.00220 -0.06029 D64 2.12027 0.00000 0.00002 0.00212 0.00214 2.12241 D65 -2.09867 0.00000 0.00002 0.00224 0.00226 -2.09642 D66 -2.02790 0.00001 0.00002 0.00228 0.00230 -2.02560 D67 0.15487 0.00000 0.00002 0.00222 0.00224 0.15710 D68 2.21910 0.00000 0.00002 0.00234 0.00236 2.22146 D69 -3.00719 0.00000 -0.00002 0.00003 0.00002 -3.00717 D70 1.12684 0.00000 -0.00002 0.00001 -0.00001 1.12683 D71 -0.87829 0.00000 -0.00002 -0.00001 -0.00002 -0.87831 D72 1.09987 0.00000 -0.00002 0.00002 0.00001 1.09987 D73 -1.04928 0.00000 -0.00001 0.00000 -0.00002 -1.04930 D74 -3.05441 0.00000 -0.00002 -0.00002 -0.00003 -3.05445 D75 -0.95871 0.00000 -0.00002 -0.00001 -0.00002 -0.95874 D76 -3.10787 0.00000 -0.00001 -0.00003 -0.00005 -3.10791 D77 1.17019 0.00000 -0.00002 -0.00005 -0.00006 1.17013 D78 3.05858 0.00000 -0.00001 -0.00032 -0.00033 3.05825 D79 0.96005 0.00000 -0.00001 -0.00036 -0.00037 0.95967 D80 -1.12652 0.00000 -0.00001 -0.00039 -0.00040 -1.12692 D81 -1.05346 0.00000 -0.00001 -0.00039 -0.00040 -1.05386 D82 3.13119 0.00000 -0.00001 -0.00044 -0.00044 3.13075 D83 1.04462 0.00000 -0.00001 -0.00046 -0.00047 1.04415 D84 0.99375 0.00000 -0.00001 -0.00041 -0.00042 0.99333 D85 -1.10478 0.00000 -0.00001 -0.00045 -0.00046 -1.10524 D86 3.09183 0.00000 -0.00001 -0.00048 -0.00049 3.09135 D87 3.07279 0.00000 0.00000 0.00022 0.00022 3.07301 D88 0.98837 0.00000 0.00001 0.00021 0.00021 0.98859 D89 -1.11729 0.00000 0.00000 0.00021 0.00022 -1.11707 D90 -1.06830 0.00000 0.00000 0.00025 0.00026 -1.06805 D91 3.13046 0.00000 0.00001 0.00024 0.00025 3.13071 D92 1.02480 0.00000 0.00000 0.00025 0.00025 1.02505 D93 0.94684 0.00000 0.00001 0.00026 0.00026 0.94711 D94 -1.13757 0.00000 0.00001 0.00025 0.00025 -1.13732 D95 3.03995 0.00000 0.00001 0.00025 0.00026 3.04021 D96 -3.08550 0.00000 0.00000 -0.00038 -0.00038 -3.08588 D97 1.11414 0.00000 0.00000 -0.00037 -0.00037 1.11378 D98 -0.99961 0.00000 0.00000 -0.00040 -0.00039 -1.00000 D99 -0.92634 0.00000 0.00000 -0.00051 -0.00051 -0.92685 D100 -3.00988 0.00000 0.00000 -0.00050 -0.00050 -3.01039 D101 1.15955 0.00000 0.00000 -0.00053 -0.00053 1.15902 D102 1.06962 0.00000 0.00000 -0.00051 -0.00051 1.06911 D103 -1.01392 0.00000 0.00000 -0.00050 -0.00050 -1.01442 D104 -3.12767 0.00000 0.00000 -0.00053 -0.00053 -3.12820 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006709 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-9.361166D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005908 0.017186 0.009446 2 6 0 0.003173 1.423465 0.023915 3 6 0 1.169223 2.187508 0.031454 4 6 0 2.407912 1.549625 0.026375 5 6 0 2.457807 0.161488 0.004781 6 6 0 1.281930 -0.596760 -0.006248 7 8 0 1.489214 -1.954134 -0.032871 8 6 0 -1.315270 -0.790167 0.040022 9 6 0 -1.455939 -1.744060 -1.195486 10 6 0 -2.549182 0.137776 0.021264 11 6 0 -1.262881 -1.101671 -2.598884 12 6 0 -0.129753 -1.810811 -3.372953 13 6 0 0.270224 -1.143188 -4.692131 14 6 0 -2.580122 -1.091255 -3.392478 15 6 0 -1.393393 -1.664398 1.334738 16 6 0 -1.342607 -0.906813 2.665986 17 1 0 -0.943976 1.948137 0.031724 18 1 0 1.103566 3.271024 0.043516 19 1 0 3.329051 2.124858 0.034515 20 1 0 3.401711 -0.373708 -0.007625 21 1 0 0.649133 -2.410853 -0.149008 22 1 0 -0.774780 -2.601960 -1.104811 23 1 0 -2.452662 -2.198443 -1.129821 24 1 0 -2.599021 0.733755 -0.894250 25 1 0 -2.566673 0.827154 0.868278 26 1 0 -3.458218 -0.470035 0.072405 27 1 0 -0.946420 -0.059773 -2.454629 28 1 0 -0.430916 -2.851409 -3.565049 29 1 0 0.752481 -1.865228 -2.723720 30 1 0 1.121382 -1.660323 -5.146725 31 1 0 0.565064 -0.099771 -4.531900 32 1 0 -0.544108 -1.150964 -5.423283 33 1 0 -2.477246 -0.567114 -4.347306 34 1 0 -3.378937 -0.596368 -2.830819 35 1 0 -2.913281 -2.114256 -3.607806 36 1 0 -0.579985 -2.399546 1.338046 37 1 0 -2.321284 -2.249500 1.283764 38 1 0 -1.346897 -1.613651 3.501843 39 1 0 -2.202944 -0.243827 2.797265 40 1 0 -0.435385 -0.300989 2.745466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406357 0.000000 3 C 2.462536 1.394091 0.000000 4 C 2.849259 2.408047 1.393295 0.000000 5 C 2.456146 2.760105 2.401233 1.389201 0.000000 6 C 1.416124 2.391117 2.786804 2.424019 1.399196 7 O 2.467405 3.690490 4.154483 3.622684 2.327110 8 C 1.548633 2.576571 3.878057 4.397374 3.891400 9 C 2.586667 3.694478 4.884065 5.222131 4.515436 10 C 2.557962 2.857888 4.245944 5.154234 5.007072 11 C 3.108866 3.854644 4.863384 5.234126 4.713614 12 C 3.847155 4.692220 5.409610 5.411812 4.689831 13 C 4.849861 5.375883 5.849272 5.838257 5.343096 14 C 4.414666 4.966787 6.044103 6.598734 6.204149 15 C 2.557766 3.633669 4.806530 5.147007 4.464794 16 C 3.119210 3.771188 4.777538 5.202694 4.760927 17 H 2.152057 1.082789 2.126713 3.375499 3.842521 18 H 3.434163 2.150516 1.085570 2.159821 3.391855 19 H 3.935250 3.399049 2.160740 1.086028 2.148202 20 H 3.418270 3.844592 3.397846 2.165179 1.085147 21 H 2.516787 3.892192 4.631197 4.336986 3.148315 22 H 2.951435 4.252445 5.292377 5.352081 4.395163 23 H 3.500215 4.525533 5.805444 6.245797 5.565006 24 H 2.848824 2.844318 4.143669 5.155829 5.167907 25 H 2.830515 2.769954 4.062974 5.096789 5.141414 26 H 3.498787 3.945747 5.336423 6.204242 5.950020 27 H 2.642824 3.040543 3.963183 4.471810 4.205522 28 H 4.603983 5.598540 6.394213 6.350305 5.492354 29 H 3.401624 4.350456 4.918265 4.686651 3.802687 30 H 5.535739 6.123370 6.451482 6.222531 5.625214 31 H 4.577134 4.836469 5.140122 5.185988 4.922622 32 H 5.584052 6.049725 6.620805 6.760650 6.340181 33 H 5.048638 5.405780 6.329155 6.890169 6.620140 34 H 4.461023 4.864967 6.052134 6.801210 6.533188 35 H 5.113631 5.848981 6.958177 7.412583 6.861368 36 H 2.819405 4.084413 5.080156 5.122886 4.191023 37 H 3.489638 4.525593 5.782643 6.195133 5.503487 38 H 4.084917 4.810690 5.729160 6.015295 5.464095 39 H 3.566384 3.916412 4.993257 5.670475 5.448380 40 H 2.789584 3.251602 4.016622 4.347708 4.011957 6 7 8 9 10 6 C 0.000000 7 O 1.373367 0.000000 8 C 2.604802 3.037312 0.000000 9 C 3.197892 3.173284 1.567221 0.000000 10 C 3.900990 4.548369 1.544010 2.493385 0.000000 11 C 3.667800 3.858127 2.657744 1.555462 3.171115 12 C 3.847268 3.714531 3.754406 2.550410 4.601233 13 C 4.824897 4.883878 5.003167 3.945530 5.639682 14 C 5.160090 5.347057 3.670499 2.552786 3.628375 15 C 3.177333 3.203705 1.564185 2.532250 2.511751 16 C 3.758345 4.049682 2.628696 3.952821 3.088939 17 H 3.381213 4.599163 2.763374 3.924343 2.419546 18 H 3.872214 5.239926 4.726949 5.765176 4.812515 19 H 3.405815 4.475233 5.483349 6.275154 6.205022 20 H 2.131485 2.481135 4.735570 5.185137 5.972904 21 H 1.926588 0.963232 2.553671 2.443574 4.093131 22 H 3.075341 2.587355 2.210287 1.099177 3.452926 23 H 4.216038 4.098948 2.155327 1.097375 2.606191 24 H 4.197690 4.967936 2.200731 2.745351 1.093545 25 H 4.195721 4.999785 2.206296 3.479080 1.092237 26 H 4.742493 5.166306 2.166970 2.690690 1.094712 27 H 3.353874 3.922477 2.625416 2.163764 2.955997 28 H 4.547785 4.119257 4.245861 2.809221 5.126784 29 H 3.045322 2.791299 3.615193 2.688363 4.737926 30 H 5.251804 5.135477 5.796273 4.718250 6.588953 31 H 4.608951 4.953178 4.991470 4.233178 5.521437 32 H 5.743329 5.816874 5.529247 4.365486 5.943422 33 H 5.742566 6.022539 4.544071 3.515997 4.425658 34 H 5.449943 5.776758 3.540905 2.772982 3.059712 35 H 5.733569 5.673426 4.196844 2.842566 4.286533 36 H 2.919570 2.521784 2.194451 2.759664 3.471261 37 H 4.168792 4.042359 2.165321 2.674131 2.710153 38 H 4.500166 4.544630 3.558557 4.700404 4.077672 39 H 4.486490 4.956496 2.947685 4.330217 2.823417 40 H 3.257082 3.762463 2.886680 4.319154 3.475907 11 12 13 14 15 11 C 0.000000 12 C 1.544682 0.000000 13 C 2.594960 1.531643 0.000000 14 C 1.537864 2.553909 3.133092 0.000000 15 C 3.975811 4.876534 6.273948 4.907483 0.000000 16 C 5.269078 6.225513 7.536510 6.186312 1.532559 17 H 4.040189 5.136582 5.774546 4.862102 3.866553 18 H 5.630524 6.246470 6.527333 6.663714 5.679828 19 H 6.199284 6.250093 6.509818 7.550232 6.192780 20 H 5.385441 5.085463 5.687082 6.910458 5.144011 21 H 3.372187 3.370539 4.731861 4.763352 2.632605 22 H 2.172870 2.487257 4.011098 3.282516 2.685722 23 H 2.185552 3.252355 4.606270 2.522247 2.735197 24 H 2.838985 4.326208 5.116579 3.093891 3.488992 25 H 4.176296 5.557471 6.545867 4.672742 2.793206 26 H 3.514862 4.974621 6.087300 3.628000 2.698793 27 H 1.098412 2.139252 2.767747 2.147673 4.139313 28 H 2.165000 1.100202 2.163314 2.783345 5.132569 29 H 2.158770 1.096723 2.151407 3.486046 4.595236 30 H 3.533878 2.175833 1.094785 4.135499 6.952228 31 H 2.842839 2.180272 1.096049 3.489057 6.379738 32 H 2.914840 2.193386 1.094432 2.876297 6.830501 33 H 2.194860 2.829641 2.828313 1.094076 5.887647 34 H 2.187880 3.510837 4.132779 1.094750 4.736553 35 H 2.183363 2.809851 3.500491 1.097220 5.190489 36 H 4.201220 4.768945 6.218064 5.300004 1.096397 37 H 4.184816 5.165295 6.606902 4.824497 1.098146 38 H 6.122748 6.984492 8.365262 7.023205 2.168197 39 H 5.544190 6.695160 7.938291 6.258860 2.193714 40 H 5.466984 6.309361 7.518313 6.549716 2.183304 16 17 18 19 20 16 C 0.000000 17 H 3.904994 0.000000 18 H 5.505944 2.437744 0.000000 19 H 6.159550 4.276681 2.503311 0.000000 20 H 5.471833 4.927221 4.309078 2.499977 0.000000 21 H 3.762095 4.644507 5.703270 5.271462 3.427336 22 H 4.173112 4.692944 6.272063 6.362571 4.859219 23 H 4.160370 4.562833 6.628615 7.312648 6.233993 24 H 4.116469 2.251961 4.585443 6.159531 6.166147 25 H 2.781498 2.142328 4.485909 6.094158 6.150682 26 H 3.375388 3.488641 5.899679 7.266493 6.861072 27 H 5.205299 3.195882 4.640838 5.408152 4.999263 28 H 6.590784 6.019605 7.270527 7.201212 5.786475 29 H 5.861475 5.001219 5.844821 5.492483 4.076791 30 H 8.226631 6.641010 7.159406 6.785768 5.767636 31 H 7.489999 5.224730 5.708474 5.782798 5.347025 32 H 8.132250 6.286607 7.221821 7.451170 6.745589 33 H 7.112599 5.277623 6.843452 7.756298 7.309745 34 H 5.870084 4.538468 6.581136 7.785391 7.348278 35 H 6.579165 5.798912 7.646466 8.378741 7.474620 36 H 2.138520 4.554263 6.055205 6.119640 4.665700 37 H 2.161286 4.591812 6.613924 7.254097 6.159461 38 H 1.094667 4.989028 6.467212 6.918331 6.033499 39 H 1.094059 3.746722 5.556106 6.621664 6.268687 40 H 1.093796 3.561127 4.735840 5.234976 4.723146 21 22 23 24 25 21 H 0.000000 22 H 1.725575 0.000000 23 H 3.260099 1.725902 0.000000 24 H 4.581970 3.807780 2.945284 0.000000 25 H 4.675571 4.343131 3.627621 1.765297 0.000000 26 H 4.548200 3.623780 2.333214 1.766848 1.763792 27 H 3.659133 2.883433 2.932199 2.407397 3.801785 28 H 3.609699 2.496645 3.231742 4.968626 6.143913 29 H 2.633919 2.344390 3.595064 4.618900 5.582845 30 H 5.075774 4.562803 5.403599 6.136493 7.481280 31 H 4.955593 4.449839 5.008517 4.892719 6.311014 32 H 5.552398 4.561556 4.813897 5.318550 6.898367 33 H 5.549713 4.189601 3.607499 3.691975 5.399472 34 H 5.168153 3.712564 2.513568 2.475438 4.045925 35 H 4.974138 3.328066 2.521839 3.946304 5.367249 36 H 1.929298 2.458957 3.104469 4.344794 3.818273 37 H 3.301855 2.867263 2.417697 3.704146 3.114265 38 H 4.236553 4.746086 4.797604 5.138459 3.792235 39 H 4.637982 4.777724 4.393733 3.839249 2.236133 40 H 3.742417 4.498254 4.763149 4.358848 3.055966 26 27 28 29 30 26 H 0.000000 27 H 3.586551 0.000000 28 H 5.297790 3.048280 0.000000 29 H 5.243554 2.493660 1.755225 0.000000 30 H 7.044774 3.752991 2.515952 2.459477 0.000000 31 H 6.125645 2.569288 3.081929 2.534063 1.767150 32 H 6.257659 3.188332 2.521380 3.078791 1.763459 33 H 4.528308 2.486574 3.165027 3.840867 3.845035 34 H 2.907053 2.519244 3.783534 4.323203 5.171874 35 H 4.067478 3.069082 2.589857 3.779078 4.341984 36 H 3.689049 4.471376 4.926129 4.308005 6.744876 37 H 2.434442 4.545409 5.238967 5.065138 7.317805 38 H 4.186475 6.168831 7.232705 6.574824 8.994015 39 H 3.008612 5.403251 7.100606 6.468753 8.727232 40 H 4.038731 5.230710 6.806413 5.811185 8.158308 31 32 33 34 35 31 H 0.000000 32 H 1.769134 0.000000 33 H 3.083526 2.288150 0.000000 34 H 4.323821 3.881327 1.764549 0.000000 35 H 4.124437 3.136378 1.769360 1.767633 0.000000 36 H 6.407525 6.875741 6.267426 5.335262 5.476050 37 H 6.839173 7.024928 5.879090 4.558648 4.929119 38 H 8.395740 8.973094 7.998879 6.728050 7.297347 39 H 7.835770 8.435168 7.157140 5.760432 6.710293 40 H 7.348568 8.213571 7.385623 6.312424 7.056343 36 37 38 39 40 36 H 0.000000 37 H 1.748594 0.000000 38 H 2.426479 2.504717 0.000000 39 H 3.067644 2.515436 1.762289 0.000000 40 H 2.530945 3.080565 1.768061 1.769241 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 -0.948388 -0.104839 0.235709 2 6 0 -1.412343 -0.538875 1.490379 3 6 0 -2.025072 -1.775069 1.690070 4 6 0 -2.198515 -2.637728 0.609788 5 6 0 -1.748592 -2.252713 -0.646880 6 6 0 -1.131563 -1.011349 -0.836716 7 8 0 -0.735681 -0.772904 -2.129990 8 6 0 -0.307901 1.293459 0.054595 9 6 0 1.147971 1.208909 -0.519400 10 6 0 -0.207797 2.051053 1.396235 11 6 0 2.138048 0.267762 0.224544 12 6 0 2.708451 -0.796413 -0.738895 13 6 0 3.551066 -1.888336 -0.072837 14 6 0 3.252270 1.068567 0.918984 15 6 0 -1.161738 2.164627 -0.924538 16 6 0 -2.612443 2.427061 -0.505827 17 1 0 -1.295098 0.110739 2.348684 18 1 0 -2.363713 -2.054669 2.682848 19 1 0 -2.675402 -3.604474 0.741839 20 1 0 -1.857338 -2.898117 -1.512427 21 1 0 -0.225266 0.042975 -2.170421 22 1 0 1.131876 0.932238 -1.583066 23 1 0 1.543332 2.232572 -0.525438 24 1 0 0.435586 1.532045 2.112147 25 1 0 -1.182045 2.195479 1.868424 26 1 0 0.222753 3.041910 1.219533 27 1 0 1.576322 -0.272075 0.998849 28 1 0 3.307851 -0.289648 -1.509838 29 1 0 1.872068 -1.269715 -1.267335 30 1 0 3.860989 -2.640730 -0.805234 31 1 0 2.981236 -2.403597 0.708907 32 1 0 4.459765 -1.487134 0.386601 33 1 0 3.906711 0.425248 1.514677 34 1 0 2.837481 1.826883 1.590837 35 1 0 3.876704 1.587711 0.181106 36 1 0 -1.179959 1.700334 -1.917608 37 1 0 -0.641253 3.122751 -1.054992 38 1 0 -3.132171 2.994746 -1.284230 39 1 0 -2.676995 3.009275 0.418200 40 1 0 -3.158712 1.491781 -0.353407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941265 0.4387410 0.3409020 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 1181.1962331409 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) = -661.312203752 A.U. after 7 cycles Convg = 0.3698D-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 0.000001206 0.000004001 0.000004226 2 6 0.000001936 -0.000001713 -0.000000406 3 6 0.000003980 -0.000001490 -0.000000572 4 6 0.000003022 -0.000004233 0.000002267 5 6 -0.000000665 -0.000003515 0.000000895 6 6 -0.000000001 -0.000006546 0.000001772 7 8 -0.000001114 0.000000054 0.000007324 8 6 -0.000007248 0.000001215 -0.000001686 9 6 0.000000950 0.000000353 -0.000001218 10 6 0.000000370 -0.000000197 -0.000000076 11 6 -0.000001608 0.000001286 0.000003439 12 6 0.000002910 -0.000004920 -0.000001618 13 6 0.000000636 -0.000004408 0.000001232 14 6 0.000004055 0.000002357 -0.000001590 15 6 -0.000003218 0.000002598 0.000000715 16 6 -0.000004481 0.000004143 -0.000005184 17 1 0.000004050 0.000001513 -0.000002878 18 1 0.000005442 -0.000001853 -0.000001028 19 1 0.000003731 -0.000005766 0.000001968 20 1 -0.000000316 -0.000006279 0.000003701 21 1 -0.000005102 -0.000001926 -0.000001723 22 1 -0.000002795 -0.000001736 0.000003546 23 1 -0.000003650 0.000003747 -0.000001489 24 1 0.000003750 0.000003440 -0.000004000 25 1 -0.000000514 0.000003454 -0.000000834 26 1 -0.000001139 0.000004560 -0.000003299 27 1 0.000005334 -0.000001206 -0.000000848 28 1 -0.000000290 -0.000002711 0.000003269 29 1 0.000000272 -0.000001139 0.000000893 30 1 0.000002620 -0.000006718 0.000002537 31 1 0.000005007 -0.000004556 0.000001051 32 1 0.000002146 -0.000002540 0.000000153 33 1 0.000004928 0.000001534 -0.000003177 34 1 0.000001432 0.000003288 -0.000001911 35 1 0.000000432 0.000001614 -0.000001997 36 1 -0.000005958 0.000003330 -0.000000788 37 1 -0.000007150 0.000006953 0.000000299 38 1 -0.000006322 0.000003543 -0.000000187 39 1 -0.000004433 0.000007508 -0.000002505 40 1 -0.000002205 0.000002964 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000003301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007610 RMS 0.000001645 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 3 2 5 4 6 7 8 9 10 11 13 12 15 14 Trust test=-9.09D-01 RLast= 7.76D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00154 0.00246 0.00297 0.00362 0.00396 Eigenvalues --- 0.00448 0.00471 0.00613 0.01061 0.01418 Eigenvalues --- 0.01747 0.02063 0.02154 0.02176 0.02213 Eigenvalues --- 0.02223 0.02238 0.02258 0.03138 0.03283 Eigenvalues --- 0.03340 0.03502 0.03956 0.04470 0.04745 Eigenvalues --- 0.04771 0.04836 0.04982 0.05268 0.05415 Eigenvalues --- 0.05426 0.05437 0.05522 0.05581 0.05598 Eigenvalues --- 0.05640 0.05664 0.06577 0.06653 0.08773 Eigenvalues --- 0.09082 0.09119 0.12507 0.12737 0.13301 Eigenvalues --- 0.15257 0.15684 0.15827 0.15939 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16025 0.16035 0.16039 Eigenvalues --- 0.16078 0.16304 0.16669 0.17362 0.17860 Eigenvalues --- 0.20556 0.21841 0.22122 0.22318 0.22973 Eigenvalues --- 0.23254 0.23995 0.25598 0.27600 0.28026 Eigenvalues --- 0.28804 0.29004 0.29492 0.29669 0.29948 Eigenvalues --- 0.31613 0.33048 0.33711 0.33815 0.33910 Eigenvalues --- 0.34032 0.34095 0.34187 0.34261 0.34346 Eigenvalues --- 0.34366 0.34418 0.34462 0.34471 0.34482 Eigenvalues --- 0.34497 0.34518 0.34550 0.34608 0.34844 Eigenvalues --- 0.35065 0.35444 0.35477 0.35541 0.35873 Eigenvalues --- 0.39117 0.44082 0.45672 0.46435 0.46977 Eigenvalues --- 0.47598 0.48533 0.53765 0.584751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.11012077D-08. Quartic linear search produced a step of -0.84439. Iteration 1 RMS(Cart)= 0.00129951 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.00000 -0.00001 0.00001 -0.00001 2.65762 R2 2.67609 0.00000 -0.00001 -0.00001 -0.00001 2.67607 R3 2.92649 0.00000 -0.00001 0.00000 -0.00002 2.92647 R4 2.63445 0.00000 0.00001 0.00000 0.00000 2.63445 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63295 0.00000 0.00000 0.00001 0.00001 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00001 0.00000 0.00000 2.62522 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 0.00000 0.00000 0.00000 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59529 0.00000 -0.00002 0.00001 -0.00001 2.59528 R13 1.82025 0.00000 0.00000 0.00000 0.00001 1.82025 R14 2.96162 0.00000 0.00000 0.00000 -0.00001 2.96161 R15 2.91776 0.00000 0.00000 0.00001 0.00001 2.91777 R16 2.95588 -0.00001 -0.00002 0.00000 -0.00002 2.95586 R17 2.93940 0.00000 0.00002 -0.00001 0.00001 2.93941 R18 2.07714 0.00000 0.00001 0.00001 0.00002 2.07716 R19 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R20 2.06650 0.00000 0.00001 0.00001 0.00002 2.06652 R21 2.06403 0.00000 0.00000 0.00000 0.00001 2.06403 R22 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R23 2.91903 0.00000 -0.00002 0.00001 -0.00001 2.91902 R24 2.90614 0.00000 -0.00001 0.00000 -0.00001 2.90613 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89439 0.00000 0.00000 0.00000 0.00000 2.89438 R27 2.07908 0.00000 0.00001 0.00000 0.00001 2.07909 R28 2.07251 0.00000 -0.00002 0.00000 -0.00002 2.07248 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00000 0.00000 2.06751 R33 2.06878 0.00000 0.00002 0.00001 0.00003 2.06881 R34 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R35 2.89612 0.00000 0.00000 -0.00001 -0.00001 2.89611 R36 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R37 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06747 0.00000 0.00001 0.00000 0.00001 2.06748 R40 2.06698 0.00000 0.00000 0.00000 0.00000 2.06697 A1 2.02126 0.00000 0.00002 0.00000 0.00002 2.02128 A2 2.11699 0.00000 0.00002 0.00001 0.00004 2.11703 A3 2.14471 0.00000 -0.00004 -0.00001 -0.00006 2.14465 A4 2.14892 0.00000 -0.00001 -0.00001 -0.00002 2.14891 A5 2.07865 0.00000 0.00000 0.00001 0.00000 2.07866 A6 2.05561 0.00000 0.00001 0.00000 0.00001 2.05562 A7 2.08596 0.00000 -0.00001 0.00001 0.00000 2.08596 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10687 0.00000 0.00001 -0.00001 0.00000 2.10687 A10 2.08227 0.00000 0.00001 0.00000 0.00001 2.08227 A11 2.10777 0.00000 0.00000 -0.00001 0.00000 2.10776 A12 2.09314 0.00000 -0.00001 0.00001 0.00000 2.09314 A13 2.10766 0.00000 0.00000 -0.00001 -0.00001 2.10765 A14 2.12262 0.00000 -0.00001 0.00001 0.00000 2.12263 A15 2.05290 0.00000 0.00001 0.00000 0.00001 2.05291 A16 2.12025 0.00000 -0.00001 0.00001 0.00000 2.12025 A17 2.17087 0.00000 -0.00002 -0.00002 -0.00004 2.17084 A18 1.99206 0.00000 0.00003 0.00001 0.00004 1.99210 A19 1.91700 0.00000 0.00000 -0.00001 -0.00001 1.91699 A20 1.95878 0.00000 0.00001 0.00002 0.00003 1.95881 A21 1.94790 0.00000 0.00002 -0.00001 0.00001 1.94790 A22 1.92872 0.00000 0.00006 0.00002 0.00008 1.92880 A23 1.85927 0.00000 -0.00005 -0.00002 -0.00006 1.85921 A24 1.88375 0.00000 0.00007 0.00001 0.00007 1.88382 A25 1.88183 0.00000 -0.00012 -0.00002 -0.00014 1.88169 A26 2.03618 0.00000 -0.00007 0.00000 -0.00007 2.03611 A27 1.93306 0.00000 0.00011 0.00002 0.00013 1.93319 A28 1.86123 0.00000 -0.00012 -0.00004 -0.00016 1.86107 A29 1.89637 0.00000 0.00007 0.00005 0.00012 1.89649 A30 1.91529 0.00000 -0.00005 -0.00001 -0.00006 1.91523 A31 1.80776 0.00000 0.00006 -0.00002 0.00004 1.80780 A32 1.95426 0.00000 0.00002 -0.00001 0.00002 1.95428 A33 1.96351 0.00000 0.00000 0.00001 0.00000 1.96352 A34 1.90642 0.00000 -0.00003 0.00000 -0.00002 1.90640 A35 1.88023 0.00000 0.00003 0.00000 0.00003 1.88026 A36 1.87954 0.00000 -0.00002 0.00000 -0.00002 1.87952 A37 1.87644 0.00000 -0.00001 0.00000 -0.00001 1.87644 A38 1.93219 0.00001 0.00006 0.00006 0.00012 1.93231 A39 1.94129 0.00000 -0.00007 -0.00001 -0.00008 1.94121 A40 1.88495 0.00000 0.00000 0.00001 0.00001 1.88496 A41 1.95287 0.00000 0.00005 -0.00003 0.00002 1.95289 A42 1.86495 0.00000 0.00001 0.00000 0.00002 1.86497 A43 1.88402 0.00000 -0.00005 -0.00003 -0.00008 1.88394 A44 2.00762 -0.00001 0.00000 -0.00003 -0.00003 2.00759 A45 1.89748 0.00000 -0.00002 -0.00002 -0.00004 1.89745 A46 1.89255 0.00000 0.00002 0.00004 0.00006 1.89261 A47 1.91068 0.00000 0.00000 -0.00001 -0.00001 1.91067 A48 1.89802 0.00000 0.00002 0.00001 0.00003 1.89805 A49 1.85108 0.00000 -0.00001 0.00001 -0.00001 1.85107 A50 1.93346 0.00000 -0.00001 0.00000 -0.00001 1.93346 A51 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A52 1.95842 0.00000 0.00001 -0.00001 0.00000 1.95841 A53 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A54 1.87311 0.00000 0.00001 0.00000 0.00001 1.87312 A55 1.88030 0.00000 0.00000 0.00000 0.00000 1.88029 A56 1.95310 0.00000 0.00003 -0.00001 0.00003 1.95313 A57 1.94261 0.00000 -0.00007 0.00000 -0.00007 1.94254 A58 1.93375 0.00000 0.00004 0.00000 0.00005 1.93380 A59 1.87527 0.00000 -0.00001 0.00000 -0.00001 1.87526 A60 1.87963 0.00000 0.00001 0.00000 0.00001 1.87963 A61 1.87612 0.00000 0.00000 0.00000 0.00000 1.87612 A62 2.02758 -0.00001 -0.00006 -0.00002 -0.00008 2.02750 A63 1.91792 0.00000 0.00009 0.00002 0.00011 1.91803 A64 1.87714 0.00000 -0.00004 -0.00002 -0.00005 1.87708 A65 1.87994 0.00000 0.00005 0.00002 0.00007 1.88001 A66 1.90890 0.00000 -0.00003 0.00000 -0.00003 1.90888 A67 1.84393 0.00000 -0.00002 0.00000 -0.00002 1.84392 A68 1.92192 0.00000 0.00001 0.00000 0.00002 1.92193 A69 1.95814 0.00000 -0.00003 -0.00002 -0.00004 1.95810 A70 1.94378 0.00000 0.00000 0.00001 0.00001 1.94379 A71 1.87191 0.00000 0.00001 0.00000 0.00002 1.87193 A72 1.88116 0.00000 0.00000 0.00001 0.00001 1.88117 A73 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 D1 -0.00708 0.00000 -0.00005 -0.00005 -0.00010 -0.00718 D2 3.13679 0.00000 -0.00005 -0.00004 -0.00009 3.13669 D3 3.11248 0.00000 0.00004 -0.00004 0.00000 3.11248 D4 -0.02684 0.00000 0.00004 -0.00003 0.00001 -0.02683 D5 0.00996 0.00000 0.00007 0.00006 0.00013 0.01009 D6 -3.13175 0.00000 0.00017 0.00006 0.00023 -3.13153 D7 -3.10921 0.00000 -0.00003 0.00005 0.00003 -3.10919 D8 0.03226 0.00000 0.00007 0.00005 0.00012 0.03238 D9 2.13061 0.00000 -0.00051 -0.00004 -0.00055 2.13006 D10 0.04494 0.00000 -0.00047 -0.00002 -0.00049 0.04445 D11 -2.04897 0.00000 -0.00037 0.00000 -0.00037 -2.04934 D12 -1.03460 0.00000 -0.00041 -0.00003 -0.00044 -1.03504 D13 -3.12027 0.00000 -0.00038 -0.00001 -0.00038 -3.12065 D14 1.06901 0.00000 -0.00027 0.00001 -0.00027 1.06874 D15 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D16 -3.14064 0.00000 0.00000 0.00001 0.00002 -3.14063 D17 3.13784 0.00000 0.00000 -0.00001 0.00000 3.13784 D18 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D19 0.00750 0.00000 0.00003 0.00003 0.00006 0.00757 D20 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13896 D21 -3.13657 0.00000 0.00003 0.00002 0.00005 -3.13652 D22 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D23 -0.00463 0.00000 -0.00002 -0.00001 -0.00003 -0.00466 D24 3.13319 0.00000 -0.00004 -0.00003 -0.00007 3.13312 D25 -3.14137 0.00000 0.00002 0.00000 0.00002 -3.14135 D26 -0.00356 0.00000 -0.00001 -0.00002 -0.00003 -0.00358 D27 -0.00442 0.00000 -0.00003 -0.00004 -0.00007 -0.00449 D28 3.13728 0.00000 -0.00012 -0.00003 -0.00015 3.13712 D29 3.14080 0.00000 -0.00001 -0.00002 -0.00003 3.14077 D30 -0.00068 0.00000 -0.00010 -0.00001 -0.00011 -0.00080 D31 0.12167 0.00000 -0.00020 0.00032 0.00011 0.12178 D32 -3.02004 0.00000 -0.00011 0.00031 0.00020 -3.01984 D33 -0.90835 0.00000 0.00008 0.00016 0.00024 -0.90812 D34 1.27270 0.00000 0.00022 0.00025 0.00047 1.27316 D35 -3.05498 0.00000 0.00028 0.00021 0.00049 -3.05449 D36 1.22839 0.00000 0.00008 0.00014 0.00022 1.22861 D37 -2.87374 0.00000 0.00022 0.00023 0.00045 -2.87329 D38 -0.91823 0.00000 0.00028 0.00019 0.00047 -0.91776 D39 -3.03778 0.00000 -0.00005 0.00011 0.00006 -3.03772 D40 -0.85673 0.00000 0.00009 0.00020 0.00029 -0.85644 D41 1.09878 0.00000 0.00015 0.00017 0.00031 1.09909 D42 1.08898 0.00000 0.00071 -0.00017 0.00053 1.08952 D43 -1.03165 0.00000 0.00066 -0.00017 0.00048 -1.03116 D44 -3.11390 0.00000 0.00068 -0.00017 0.00051 -3.11339 D45 -1.05460 0.00000 0.00071 -0.00017 0.00053 -1.05407 D46 3.10795 0.00000 0.00066 -0.00017 0.00048 3.10844 D47 1.02570 0.00000 0.00068 -0.00018 0.00051 1.02621 D48 -3.07291 0.00000 0.00071 -0.00016 0.00055 -3.07236 D49 1.08965 0.00000 0.00066 -0.00016 0.00050 1.09015 D50 -0.99261 0.00000 0.00069 -0.00017 0.00052 -0.99208 D51 1.04301 0.00000 -0.00062 -0.00004 -0.00066 1.04235 D52 -1.09620 0.00000 -0.00072 -0.00007 -0.00079 -1.09699 D53 -3.09527 0.00000 -0.00073 -0.00007 -0.00079 -3.09607 D54 -3.09231 0.00000 -0.00052 0.00000 -0.00052 -3.09284 D55 1.05166 0.00000 -0.00062 -0.00003 -0.00065 1.05101 D56 -0.94741 0.00000 -0.00063 -0.00003 -0.00065 -0.94806 D57 -1.09016 0.00000 -0.00060 -0.00003 -0.00063 -1.09079 D58 3.05382 0.00000 -0.00070 -0.00006 -0.00076 3.05306 D59 1.05475 0.00000 -0.00071 -0.00005 -0.00076 1.05398 D60 2.13919 0.00000 -0.00170 -0.00011 -0.00181 2.13738 D61 -1.96129 0.00000 -0.00165 -0.00011 -0.00176 -1.96305 D62 0.10307 0.00000 -0.00175 -0.00015 -0.00190 0.10117 D63 -0.06029 0.00000 -0.00186 -0.00018 -0.00204 -0.06233 D64 2.12241 0.00000 -0.00180 -0.00019 -0.00199 2.12042 D65 -2.09642 0.00000 -0.00191 -0.00022 -0.00213 -2.09855 D66 -2.02560 0.00000 -0.00194 -0.00018 -0.00212 -2.02772 D67 0.15710 0.00000 -0.00189 -0.00018 -0.00207 0.15503 D68 2.22146 0.00000 -0.00199 -0.00022 -0.00221 2.21925 D69 -3.00717 0.00000 -0.00001 -0.00002 -0.00003 -3.00721 D70 1.12683 0.00000 0.00001 0.00003 0.00003 1.12687 D71 -0.87831 0.00000 0.00002 0.00001 0.00003 -0.87828 D72 1.09987 0.00000 -0.00001 -0.00002 -0.00003 1.09985 D73 -1.04930 0.00000 0.00002 0.00003 0.00004 -1.04926 D74 -3.05445 0.00000 0.00003 0.00001 0.00004 -3.05441 D75 -0.95874 0.00000 0.00002 0.00003 0.00005 -0.95869 D76 -3.10791 0.00000 0.00004 0.00007 0.00012 -3.10780 D77 1.17013 0.00000 0.00005 0.00006 0.00011 1.17024 D78 3.05825 0.00000 0.00028 0.00015 0.00043 3.05868 D79 0.95967 0.00000 0.00031 0.00016 0.00047 0.96015 D80 -1.12692 0.00000 0.00033 0.00015 0.00049 -1.12643 D81 -1.05386 0.00000 0.00034 0.00020 0.00053 -1.05333 D82 3.13075 0.00000 0.00038 0.00020 0.00058 3.13132 D83 1.04415 0.00000 0.00040 0.00020 0.00059 1.04474 D84 0.99333 0.00000 0.00035 0.00017 0.00052 0.99385 D85 -1.10524 0.00000 0.00039 0.00017 0.00056 -1.10468 D86 3.09135 0.00000 0.00041 0.00016 0.00057 3.09192 D87 3.07301 0.00000 -0.00019 0.00007 -0.00011 3.07290 D88 0.98859 0.00000 -0.00018 0.00007 -0.00011 0.98847 D89 -1.11707 0.00000 -0.00018 0.00008 -0.00011 -1.11718 D90 -1.06805 0.00000 -0.00022 0.00002 -0.00019 -1.06824 D91 3.13071 0.00000 -0.00021 0.00002 -0.00019 3.13052 D92 1.02505 0.00000 -0.00021 0.00003 -0.00019 1.02487 D93 0.94711 0.00000 -0.00022 0.00003 -0.00019 0.94692 D94 -1.13732 0.00000 -0.00021 0.00002 -0.00019 -1.13751 D95 3.04021 0.00000 -0.00022 0.00003 -0.00018 3.04002 D96 -3.08588 0.00000 0.00032 -0.00022 0.00010 -3.08578 D97 1.11378 0.00000 0.00031 -0.00022 0.00009 1.11387 D98 -1.00000 0.00000 0.00033 -0.00020 0.00013 -0.99987 D99 -0.92685 0.00000 0.00043 -0.00019 0.00024 -0.92661 D100 -3.01039 0.00000 0.00043 -0.00019 0.00024 -3.01015 D101 1.15902 0.00000 0.00045 -0.00017 0.00028 1.15929 D102 1.06911 0.00000 0.00043 -0.00018 0.00025 1.06936 D103 -1.01442 0.00000 0.00042 -0.00018 0.00024 -1.01418 D104 -3.12820 0.00000 0.00045 -0.00017 0.00028 -3.12792 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005735 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-6.972441D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005782 0.016873 0.009240 2 6 0 0.003357 1.423156 0.023115 3 6 0 1.169589 2.186927 0.030400 4 6 0 2.408132 1.548746 0.025660 5 6 0 2.457708 0.160587 0.004572 6 6 0 1.281649 -0.597382 -0.006244 7 8 0 1.488557 -1.954815 -0.032557 8 6 0 -1.315538 -0.790219 0.040074 9 6 0 -1.456710 -1.744043 -1.195426 10 6 0 -2.549285 0.137956 0.021556 11 6 0 -1.263522 -1.101618 -2.598798 12 6 0 -0.129035 -1.809355 -3.372152 13 6 0 0.270792 -1.141305 -4.691157 14 6 0 -2.580323 -1.092944 -3.393135 15 6 0 -1.393772 -1.664343 1.334845 16 6 0 -1.341800 -0.906652 2.665983 17 1 0 -0.943676 1.948046 0.030652 18 1 0 1.104188 3.270463 0.042016 19 1 0 3.329406 2.123767 0.033624 20 1 0 3.401489 -0.374834 -0.007627 21 1 0 0.648360 -2.411315 -0.148746 22 1 0 -0.776091 -2.602394 -1.104840 23 1 0 -2.453738 -2.197742 -1.129659 24 1 0 -2.599500 0.733566 -0.894188 25 1 0 -2.566232 0.827670 0.868312 26 1 0 -3.458397 -0.469680 0.073403 27 1 0 -0.948536 -0.059279 -2.454498 28 1 0 -0.428800 -2.850339 -3.564361 29 1 0 0.752901 -1.862649 -2.722439 30 1 0 1.122954 -1.657288 -5.145180 31 1 0 0.564063 -0.097456 -4.530861 32 1 0 -0.543094 -1.150305 -5.422795 33 1 0 -2.477463 -0.569208 -4.348188 34 1 0 -3.379902 -0.598505 -2.832140 35 1 0 -2.912406 -2.116374 -3.608083 36 1 0 -0.581052 -2.400252 1.337863 37 1 0 -2.322220 -2.248597 1.284310 38 1 0 -1.346167 -1.613384 3.501931 39 1 0 -2.201630 -0.243059 2.797575 40 1 0 -0.434138 -0.301423 2.744945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406353 0.000000 3 C 2.462525 1.394093 0.000000 4 C 2.849244 2.408053 1.393300 0.000000 5 C 2.456139 2.760120 2.401243 1.389204 0.000000 6 C 1.416117 2.391123 2.786804 2.424015 1.399196 7 O 2.467371 3.690475 4.154483 3.622699 2.327135 8 C 1.548624 2.576587 3.878060 4.397349 3.891360 9 C 2.586682 3.694291 4.883914 5.222117 4.515560 10 C 2.557964 2.857923 4.245985 5.154253 5.007073 11 C 3.108700 3.854075 4.862843 5.233856 4.713624 12 C 3.845399 4.689828 5.406852 5.409176 4.687662 13 C 4.848231 5.373300 5.846202 5.835492 5.341105 14 C 4.415403 4.967588 6.044831 6.599346 6.204636 15 C 2.557825 3.633904 4.806733 5.147075 4.464740 16 C 3.118840 3.771234 4.777406 5.202142 4.760081 17 H 2.152058 1.082791 2.126724 3.375512 3.842538 18 H 3.434154 2.150518 1.085570 2.159825 3.391864 19 H 3.935235 3.399054 2.160742 1.086029 2.148203 20 H 3.418266 3.844608 3.397858 2.165185 1.085148 21 H 2.516737 3.892138 4.631156 4.336969 3.148322 22 H 2.951789 4.252631 5.292640 5.352501 4.395716 23 H 3.500121 4.525164 5.805132 6.245695 5.565115 24 H 2.849092 2.844618 4.144051 5.156260 5.168311 25 H 2.830310 2.769793 4.062762 5.096500 5.141111 26 H 3.498770 3.945771 5.336448 6.204232 5.949982 27 H 2.643204 3.040112 3.963157 4.472600 4.206884 28 H 4.602216 5.596383 6.391495 6.347313 5.489526 29 H 3.398950 4.346999 4.914348 4.682890 3.799532 30 H 5.533437 6.119960 6.447231 6.218353 5.621938 31 H 4.575726 4.833772 5.137137 5.183865 4.921650 32 H 5.583061 6.048078 6.618741 6.758718 6.338735 33 H 5.049473 5.406689 6.330033 6.890959 6.620804 34 H 4.462621 4.866831 6.053977 6.802870 6.534589 35 H 5.113862 5.849406 6.958423 7.412511 6.861046 36 H 2.819949 4.085162 5.080986 5.123640 4.191614 37 H 3.489663 4.525560 5.782637 6.195179 5.503600 38 H 4.084654 4.810816 5.729129 6.014839 5.463329 39 H 3.565816 3.916103 4.992715 5.669566 5.447314 40 H 2.789073 3.251758 4.016538 4.346969 4.010720 6 7 8 9 10 6 C 0.000000 7 O 1.373363 0.000000 8 C 2.604748 3.037187 0.000000 9 C 3.198061 3.173529 1.567218 0.000000 10 C 3.900968 4.548273 1.544015 2.493328 0.000000 11 C 3.667899 3.858429 2.657692 1.555469 3.171118 12 C 3.845548 3.713577 3.753627 2.550514 4.600748 13 C 4.823494 4.883370 5.002425 3.945592 5.639061 14 C 5.160565 5.347157 3.671273 2.552716 3.629902 15 C 3.177232 3.203433 1.564175 2.532308 2.511617 16 C 3.757517 4.048665 2.628620 3.952836 3.089049 17 H 3.381218 4.599138 2.763415 3.924027 2.419605 18 H 3.872215 5.239926 4.726967 5.764957 4.812575 19 H 3.405812 4.475258 5.483326 6.275143 6.205046 20 H 2.131490 2.481183 4.735521 5.185334 5.972898 21 H 1.926581 0.963236 2.553528 2.443790 4.093009 22 H 3.075919 2.588006 2.210387 1.099188 3.452898 23 H 4.216198 4.099309 2.155202 1.097376 2.605745 24 H 4.197998 4.968099 2.200756 2.745042 1.093554 25 H 4.195451 4.999510 2.206304 3.479046 1.092240 26 H 4.742435 5.166160 2.166957 2.690851 1.094713 27 H 3.355179 3.924064 2.625235 2.163778 2.955020 28 H 4.545508 4.117264 4.245274 2.809331 5.126906 29 H 3.042728 2.790188 3.613866 2.688534 4.736704 30 H 5.249499 5.134306 5.795250 4.718342 6.588126 31 H 4.608364 4.953707 4.990619 4.233190 5.520223 32 H 5.742337 5.816314 5.528949 4.365532 5.943516 33 H 5.743187 6.022781 4.544862 3.515975 4.427178 34 H 5.451215 5.777467 3.542311 2.773041 3.062006 35 H 5.733295 5.672650 4.197348 2.842287 4.288139 36 H 2.920038 2.521854 2.194524 2.759518 3.471182 37 H 4.168922 4.042582 2.165270 2.674467 2.709564 38 H 4.499441 4.543659 3.558509 4.700474 4.077707 39 H 4.485552 4.955525 2.947601 4.330348 2.823529 40 H 3.255850 3.760981 2.886540 4.318950 3.476168 11 12 13 14 15 11 C 0.000000 12 C 1.544677 0.000000 13 C 2.594930 1.531642 0.000000 14 C 1.537859 2.553918 3.133059 0.000000 15 C 3.975823 4.876105 6.273519 4.907972 0.000000 16 C 5.268972 6.224528 7.535452 6.187209 1.532556 17 H 4.039401 5.134274 5.771872 4.862977 3.866892 18 H 5.629835 6.243551 6.523893 6.664473 5.680099 19 H 6.199012 6.247365 6.506872 7.550815 6.192848 20 H 5.385602 5.083549 5.685437 6.910818 5.143889 21 H 3.372440 3.370021 4.731700 4.763250 2.632359 22 H 2.172977 2.487628 4.011536 3.281766 2.685801 23 H 2.185514 3.253285 4.606886 2.521889 2.735291 24 H 2.838738 4.325500 5.115730 3.095357 3.488887 25 H 4.176130 5.556560 6.544713 4.674279 2.793285 26 H 3.515321 4.975061 6.087608 3.629925 2.698357 27 H 1.098412 2.139261 2.767704 2.147610 4.139274 28 H 2.164970 1.100205 2.163307 2.783309 5.132248 29 H 2.158800 1.096712 2.151422 3.486066 4.594462 30 H 3.533850 2.175829 1.094785 4.135506 6.951596 31 H 2.842758 2.180273 1.096049 3.488923 6.379245 32 H 2.914849 2.193383 1.094434 2.876302 6.830343 33 H 2.194876 2.829439 2.828044 1.094078 5.888172 34 H 2.187838 3.510827 4.132571 1.094765 4.737561 35 H 2.183393 2.810174 3.500937 1.097220 5.190676 36 H 4.201133 4.768408 6.217691 5.299857 1.096397 37 H 4.185084 5.165813 6.607270 4.825001 1.098144 38 H 6.122714 6.983754 8.364455 7.023954 2.168208 39 H 5.544187 6.694360 7.937306 6.260239 2.193687 40 H 5.466606 6.307600 7.516512 6.550468 2.183307 16 17 18 19 20 16 C 0.000000 17 H 3.905480 0.000000 18 H 5.506029 2.437758 0.000000 19 H 6.158971 4.276694 2.503313 0.000000 20 H 5.470815 4.927239 4.309088 2.499981 0.000000 21 H 3.761310 4.644437 5.703225 5.271455 3.427374 22 H 4.173089 4.692966 6.272254 6.363003 4.859842 23 H 4.160555 4.562254 6.628191 7.312552 6.234230 24 H 4.116667 2.252121 4.585808 6.159986 6.166556 25 H 2.781856 2.142337 4.485754 6.093859 6.150364 26 H 3.375263 3.488704 5.899732 7.266487 6.861020 27 H 5.205000 3.194581 4.640414 5.408995 5.000947 28 H 6.590044 6.017783 7.267752 7.198010 5.783562 29 H 5.859761 4.997927 5.840758 5.488696 4.074165 30 H 8.225129 6.637667 7.154724 6.781211 5.764621 31 H 7.488771 5.221566 5.704894 5.780613 5.346735 32 H 8.131767 6.284929 7.219479 7.449048 6.744266 33 H 7.113522 5.278571 6.844355 7.757070 7.310289 34 H 5.871812 4.540451 6.583065 7.787052 7.349500 35 H 6.579828 5.799638 7.646847 8.378606 7.474056 36 H 2.138570 4.554997 6.056093 6.120415 4.666186 37 H 2.161263 4.591715 6.613893 7.254147 6.159621 38 H 1.094668 4.989545 6.467396 6.917834 6.032515 39 H 1.094065 3.746898 5.555751 6.620698 6.267492 40 H 1.093795 3.561899 4.736100 5.234221 4.721660 21 22 23 24 25 21 H 0.000000 22 H 1.726177 0.000000 23 H 3.260493 1.725937 0.000000 24 H 4.581982 3.807601 2.944360 0.000000 25 H 4.675364 4.343186 3.627348 1.765324 0.000000 26 H 4.548049 3.623740 2.333001 1.766844 1.763791 27 H 3.660416 2.884225 2.931528 2.406003 3.800617 28 H 3.608246 2.496264 3.233269 4.968514 6.143692 29 H 2.633602 2.345563 3.596077 4.617513 5.581035 30 H 5.075248 4.563326 5.404557 6.135453 7.479786 31 H 4.956207 4.450657 5.008643 4.891229 6.309174 32 H 5.552054 4.561534 4.814427 5.318464 6.898080 33 H 5.549724 4.189012 3.607162 3.693539 5.401021 34 H 5.168537 3.712003 2.512724 2.477720 4.048380 35 H 4.973234 3.326602 2.521821 3.947821 5.368924 36 H 1.929141 2.458800 3.104292 4.344767 3.818494 37 H 3.302192 2.867703 2.418083 3.703516 3.113842 38 H 4.235832 4.746100 4.797896 5.138568 3.792525 39 H 4.637304 4.777809 4.394030 3.839428 2.236391 40 H 3.741243 4.498026 4.763125 4.359275 3.056537 26 27 28 29 30 26 H 0.000000 27 H 3.585822 0.000000 28 H 5.298992 3.048268 0.000000 29 H 5.243294 2.493757 1.755215 0.000000 30 H 7.045055 3.752929 2.516009 2.459428 0.000000 31 H 6.125193 2.569182 3.081926 2.534158 1.767151 32 H 6.258629 3.188339 2.521301 3.078791 1.763468 33 H 4.530188 2.486706 3.164642 3.840742 3.844752 34 H 2.909457 2.518912 3.783636 4.323210 5.171739 35 H 4.069772 3.069069 2.590157 3.779314 4.342529 36 H 3.688507 4.471824 4.925197 4.307494 6.744293 37 H 2.433462 4.545196 5.239918 5.065507 7.318279 38 H 4.186213 6.168663 7.232157 6.573508 8.992831 39 H 3.008643 5.402619 7.100356 6.467061 8.725838 40 H 4.038761 5.230435 6.804729 5.808509 8.155794 31 32 33 34 35 31 H 0.000000 32 H 1.769133 0.000000 33 H 3.083310 2.287846 0.000000 34 H 4.323374 3.881167 1.764555 0.000000 35 H 4.124729 3.136895 1.769365 1.767644 0.000000 36 H 6.407503 6.875341 6.267398 5.335614 5.475233 37 H 6.839170 7.025439 5.879582 4.559238 4.929636 38 H 8.394806 8.972742 7.999657 6.729525 7.297835 39 H 7.834298 8.434946 7.158518 5.762669 6.711703 40 H 7.346793 8.212457 7.386435 6.314242 7.056686 36 37 38 39 40 36 H 0.000000 37 H 1.748580 0.000000 38 H 2.426469 2.504799 0.000000 39 H 3.067656 2.515292 1.762307 0.000000 40 H 2.531116 3.080551 1.768069 1.769238 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 -0.948074 -0.104769 0.235851 2 6 0 -1.411242 -0.539436 1.490590 3 6 0 -2.023687 -1.775810 1.690053 4 6 0 -2.197627 -2.637992 0.609464 5 6 0 -1.748405 -2.252368 -0.647271 6 6 0 -1.131622 -1.010844 -0.836867 7 8 0 -0.736251 -0.771803 -2.130183 8 6 0 -0.307874 1.293678 0.054946 9 6 0 1.147956 1.209564 -0.519210 10 6 0 -0.207703 2.051010 1.396735 11 6 0 2.138150 0.268201 0.224321 12 6 0 2.706735 -0.797199 -0.738832 13 6 0 3.549270 -1.889151 -0.072721 14 6 0 3.253680 1.068771 0.916918 15 6 0 -1.162021 2.165055 -0.923716 16 6 0 -2.612901 2.426388 -0.504932 17 1 0 -1.293595 0.109804 2.349125 18 1 0 -2.361734 -2.055916 2.682891 19 1 0 -2.674316 -3.604861 0.741336 20 1 0 -1.857491 -2.897415 -1.513043 21 1 0 -0.225814 0.044076 -2.170423 22 1 0 1.131937 0.933575 -1.583065 23 1 0 1.543125 2.233305 -0.524535 24 1 0 0.436314 1.532253 2.112272 25 1 0 -1.181856 2.194733 1.869341 26 1 0 0.222158 3.042174 1.220076 27 1 0 1.576908 -0.270561 0.999726 28 1 0 3.305719 -0.291489 -1.510795 29 1 0 1.869490 -1.270326 -1.266039 30 1 0 3.857770 -2.642463 -0.804775 31 1 0 2.979942 -2.403246 0.710155 32 1 0 4.458802 -1.488217 0.385306 33 1 0 3.908615 0.425420 1.512038 34 1 0 2.840080 1.827549 1.589005 35 1 0 3.877378 1.587346 0.178019 36 1 0 -1.179824 1.701579 -1.917173 37 1 0 -0.642042 3.123569 -1.053307 38 1 0 -3.132931 2.994239 -1.283015 39 1 0 -2.677802 3.008007 0.419452 40 1 0 -3.158630 1.490704 -0.353074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941047 0.4388756 0.3409528 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 1181.2329626152 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) = -661.312203834 A.U. after 7 cycles Convg = 0.3351D-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 0.000001260 -0.000001382 -0.000002084 2 6 0.000002251 -0.000001281 0.000002079 3 6 0.000005696 -0.000002899 0.000000015 4 6 0.000000683 -0.000003518 0.000001607 5 6 -0.000000954 -0.000005637 0.000001878 6 6 0.000000987 -0.000002091 -0.000003193 7 8 -0.000003748 -0.000003071 0.000011392 8 6 -0.000006866 0.000005356 0.000001754 9 6 -0.000014888 0.000002866 0.000000221 10 6 -0.000001039 0.000007212 -0.000004863 11 6 0.000001148 0.000001071 -0.000000172 12 6 -0.000005386 -0.000008595 0.000000547 13 6 0.000004096 -0.000002722 0.000000485 14 6 -0.000001297 0.000005005 -0.000000509 15 6 -0.000005268 0.000003063 0.000001199 16 6 -0.000007418 0.000003747 -0.000000044 17 1 0.000004094 0.000001021 -0.000001305 18 1 0.000005851 -0.000002229 -0.000001204 19 1 0.000003354 -0.000005787 0.000002433 20 1 -0.000000515 -0.000005459 0.000003638 21 1 -0.000003630 -0.000000906 -0.000001843 22 1 0.000003051 0.000004445 0.000001373 23 1 0.000003089 -0.000005929 -0.000002466 24 1 0.000003093 0.000004732 -0.000000870 25 1 0.000000063 0.000002265 -0.000003223 26 1 -0.000001094 0.000005490 -0.000006677 27 1 0.000011140 -0.000003773 -0.000001384 28 1 0.000000628 -0.000002377 0.000002148 29 1 -0.000000731 -0.000001982 0.000002037 30 1 0.000001571 -0.000006185 0.000002088 31 1 0.000005429 -0.000005175 0.000001205 32 1 0.000004460 -0.000002619 0.000001084 33 1 0.000002333 0.000001494 -0.000000633 34 1 0.000002334 0.000002406 -0.000002032 35 1 0.000001304 0.000002783 -0.000002666 36 1 -0.000001264 0.000008221 0.000000490 37 1 -0.000002999 0.000001143 -0.000000970 38 1 -0.000007967 0.000004926 -0.000000269 39 1 -0.000001071 0.000005698 -0.000001838 40 1 -0.000001780 0.000000676 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014888 RMS 0.000003924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006128 RMS 0.000001645 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 3 2 5 4 6 7 8 9 10 11 13 12 15 16 14 Trust test=-4.58D-02 RLast= 1.56D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00157 0.00242 0.00286 0.00323 0.00379 Eigenvalues --- 0.00435 0.00482 0.00611 0.01061 0.01430 Eigenvalues --- 0.01541 0.02067 0.02167 0.02179 0.02213 Eigenvalues --- 0.02223 0.02239 0.02259 0.03158 0.03352 Eigenvalues --- 0.03446 0.03542 0.03949 0.04520 0.04744 Eigenvalues --- 0.04769 0.04870 0.05101 0.05276 0.05422 Eigenvalues --- 0.05426 0.05444 0.05526 0.05581 0.05604 Eigenvalues --- 0.05643 0.05673 0.06603 0.06934 0.08773 Eigenvalues --- 0.09110 0.09129 0.12509 0.12772 0.13256 Eigenvalues --- 0.15235 0.15698 0.15823 0.15955 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16034 0.16048 0.16051 Eigenvalues --- 0.16080 0.16318 0.16715 0.17519 0.18538 Eigenvalues --- 0.20539 0.21813 0.22226 0.22535 0.23026 Eigenvalues --- 0.23472 0.24184 0.25593 0.27705 0.28076 Eigenvalues --- 0.28880 0.29085 0.29536 0.29701 0.29970 Eigenvalues --- 0.31752 0.33024 0.33722 0.33822 0.33911 Eigenvalues --- 0.34047 0.34099 0.34193 0.34271 0.34353 Eigenvalues --- 0.34373 0.34426 0.34463 0.34474 0.34483 Eigenvalues --- 0.34498 0.34520 0.34577 0.34601 0.34829 Eigenvalues --- 0.35245 0.35444 0.35476 0.35575 0.35886 Eigenvalues --- 0.39118 0.44121 0.45406 0.46441 0.47022 Eigenvalues --- 0.47633 0.48480 0.53765 0.584701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.46058317D-08. Quartic linear search produced a step of -0.78111. Iteration 1 RMS(Cart)= 0.00101335 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 0.00000 -0.00001 0.00000 -0.00001 2.65762 R2 2.67607 0.00000 0.00001 0.00002 0.00002 2.67610 R3 2.92647 0.00000 0.00000 0.00002 0.00002 2.92650 R4 2.63445 0.00000 0.00000 0.00000 0.00000 2.63446 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04617 R6 2.63295 0.00000 -0.00001 -0.00001 -0.00002 2.63294 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62522 0.00000 0.00000 0.00000 0.00000 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 0.00000 0.00000 0.00000 2.64409 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59528 0.00000 -0.00001 0.00000 -0.00002 2.59526 R13 1.82025 0.00000 0.00000 0.00000 -0.00001 1.82025 R14 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R15 2.91777 0.00000 -0.00001 -0.00001 -0.00002 2.91775 R16 2.95586 0.00000 0.00000 0.00000 0.00000 2.95586 R17 2.93941 0.00000 0.00001 -0.00001 -0.00001 2.93940 R18 2.07716 0.00000 -0.00001 -0.00001 -0.00002 2.07714 R19 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R20 2.06652 0.00000 0.00000 -0.00001 -0.00001 2.06650 R21 2.06403 0.00000 0.00000 -0.00001 -0.00001 2.06403 R22 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R23 2.91902 0.00000 -0.00001 0.00000 -0.00001 2.91901 R24 2.90613 0.00000 0.00000 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89438 0.00000 0.00000 0.00000 0.00000 2.89438 R27 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 R28 2.07248 0.00000 0.00000 0.00001 0.00001 2.07250 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R33 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 R34 2.07345 0.00000 0.00000 0.00000 0.00000 2.07344 R35 2.89611 0.00000 0.00000 0.00000 0.00000 2.89611 R36 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R37 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06748 R40 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 A1 2.02128 0.00000 0.00000 -0.00001 -0.00001 2.02127 A2 2.11703 0.00000 -0.00001 -0.00002 -0.00003 2.11700 A3 2.14465 0.00000 0.00001 0.00004 0.00004 2.14470 A4 2.14891 0.00000 0.00001 0.00001 0.00002 2.14893 A5 2.07866 0.00000 -0.00001 0.00000 -0.00001 2.07865 A6 2.05562 0.00000 0.00000 -0.00001 -0.00001 2.05561 A7 2.08596 0.00000 -0.00001 0.00000 -0.00001 2.08595 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10687 0.00000 0.00001 0.00000 0.00000 2.10688 A10 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A11 2.10776 0.00000 0.00001 0.00000 0.00001 2.10777 A12 2.09314 0.00000 -0.00001 0.00000 0.00000 2.09313 A13 2.10765 0.00000 0.00001 0.00001 0.00002 2.10767 A14 2.12263 0.00000 -0.00001 -0.00001 -0.00002 2.12261 A15 2.05291 0.00000 0.00000 0.00000 0.00000 2.05290 A16 2.12025 0.00000 -0.00001 -0.00001 -0.00002 2.12023 A17 2.17084 0.00000 0.00001 0.00003 0.00004 2.17088 A18 1.99210 0.00000 0.00000 -0.00003 -0.00003 1.99207 A19 1.91699 0.00000 0.00001 0.00001 0.00002 1.91702 A20 1.95881 0.00000 -0.00001 -0.00004 -0.00005 1.95876 A21 1.94790 0.00000 0.00001 0.00001 0.00003 1.94793 A22 1.92880 0.00000 -0.00001 -0.00006 -0.00006 1.92874 A23 1.85921 0.00000 0.00001 0.00006 0.00006 1.85927 A24 1.88382 0.00000 0.00000 -0.00004 -0.00003 1.88379 A25 1.88169 0.00000 0.00000 0.00006 0.00006 1.88175 A26 2.03611 0.00000 -0.00001 0.00002 0.00002 2.03613 A27 1.93319 0.00000 0.00000 -0.00009 -0.00009 1.93310 A28 1.86107 0.00000 0.00002 0.00012 0.00014 1.86121 A29 1.89649 0.00000 -0.00003 -0.00013 -0.00016 1.89633 A30 1.91523 0.00000 0.00000 0.00008 0.00009 1.91532 A31 1.80780 0.00000 0.00003 -0.00001 0.00001 1.80781 A32 1.95428 0.00000 0.00001 -0.00001 0.00000 1.95428 A33 1.96352 0.00000 0.00000 0.00000 -0.00001 1.96351 A34 1.90640 0.00000 -0.00001 0.00001 0.00000 1.90640 A35 1.88026 0.00000 0.00000 -0.00001 -0.00001 1.88025 A36 1.87952 0.00000 0.00000 0.00002 0.00002 1.87954 A37 1.87644 0.00000 0.00000 0.00000 0.00000 1.87643 A38 1.93231 0.00000 -0.00004 -0.00006 -0.00010 1.93221 A39 1.94121 0.00000 0.00000 0.00006 0.00006 1.94127 A40 1.88496 0.00000 -0.00001 0.00000 -0.00001 1.88494 A41 1.95289 0.00000 0.00003 -0.00003 0.00000 1.95289 A42 1.86497 0.00000 0.00000 -0.00003 -0.00003 1.86494 A43 1.88394 0.00000 0.00002 0.00006 0.00008 1.88401 A44 2.00759 0.00000 0.00002 0.00000 0.00002 2.00760 A45 1.89745 0.00000 0.00001 0.00003 0.00004 1.89749 A46 1.89261 0.00000 -0.00003 -0.00003 -0.00006 1.89255 A47 1.91067 0.00000 0.00001 0.00001 0.00002 1.91069 A48 1.89805 0.00000 -0.00001 -0.00001 -0.00002 1.89803 A49 1.85107 0.00000 -0.00001 0.00001 0.00000 1.85108 A50 1.93346 0.00000 0.00000 0.00001 0.00000 1.93346 A51 1.93831 0.00000 0.00000 -0.00001 0.00000 1.93831 A52 1.95841 0.00000 0.00001 0.00000 0.00001 1.95842 A53 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A54 1.87312 0.00000 0.00000 0.00000 -0.00001 1.87311 A55 1.88029 0.00000 0.00000 0.00000 0.00000 1.88030 A56 1.95313 0.00000 0.00001 -0.00002 -0.00001 1.95312 A57 1.94254 0.00000 -0.00001 0.00004 0.00003 1.94258 A58 1.93380 0.00000 0.00000 -0.00003 -0.00003 1.93377 A59 1.87526 0.00000 0.00000 0.00001 0.00001 1.87527 A60 1.87963 0.00000 0.00000 -0.00001 -0.00001 1.87963 A61 1.87612 0.00000 0.00000 0.00000 0.00000 1.87612 A62 2.02750 0.00000 0.00000 0.00003 0.00004 2.02753 A63 1.91803 0.00000 0.00000 -0.00007 -0.00008 1.91796 A64 1.87708 0.00000 0.00001 0.00004 0.00005 1.87713 A65 1.88001 0.00000 -0.00001 -0.00004 -0.00004 1.87997 A66 1.90888 0.00000 -0.00001 0.00001 0.00001 1.90889 A67 1.84392 0.00000 0.00000 0.00003 0.00003 1.84395 A68 1.92193 0.00000 0.00000 -0.00001 -0.00001 1.92192 A69 1.95810 0.00000 0.00001 0.00003 0.00003 1.95813 A70 1.94379 0.00000 -0.00001 -0.00001 -0.00001 1.94378 A71 1.87193 0.00000 0.00000 -0.00001 -0.00001 1.87192 A72 1.88117 0.00000 -0.00001 -0.00001 -0.00002 1.88116 A73 1.88375 0.00000 0.00000 0.00001 0.00001 1.88376 D1 -0.00718 0.00000 0.00003 0.00004 0.00007 -0.00711 D2 3.13669 0.00000 0.00002 0.00002 0.00004 3.13673 D3 3.11248 0.00000 0.00004 0.00006 0.00009 3.11258 D4 -0.02683 0.00000 0.00003 0.00004 0.00007 -0.02677 D5 0.01009 0.00000 -0.00004 -0.00006 -0.00010 0.00999 D6 -3.13153 0.00000 -0.00002 -0.00012 -0.00014 -3.13167 D7 -3.10919 0.00000 -0.00005 -0.00008 -0.00012 -3.10931 D8 0.03238 0.00000 -0.00003 -0.00013 -0.00016 0.03222 D9 2.13006 0.00000 -0.00004 0.00031 0.00026 2.13033 D10 0.04445 0.00000 -0.00005 0.00025 0.00020 0.04465 D11 -2.04934 0.00000 -0.00005 0.00020 0.00014 -2.04919 D12 -1.03504 0.00000 -0.00004 0.00033 0.00029 -1.03475 D13 -3.12065 0.00000 -0.00005 0.00027 0.00022 -3.12043 D14 1.06874 0.00000 -0.00005 0.00022 0.00017 1.06891 D15 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D16 -3.14063 0.00000 -0.00001 -0.00001 -0.00002 -3.14065 D17 3.13784 0.00000 0.00000 0.00002 0.00003 3.13787 D18 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00128 D19 0.00757 0.00000 -0.00002 -0.00003 -0.00005 0.00752 D20 -3.13896 0.00000 -0.00001 -0.00002 -0.00003 -3.13899 D21 -3.13652 0.00000 -0.00001 -0.00001 -0.00002 -3.13654 D22 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D23 -0.00466 0.00000 0.00001 0.00001 0.00001 -0.00464 D24 3.13312 0.00000 0.00002 0.00003 0.00005 3.13316 D25 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14136 D26 -0.00358 0.00000 0.00001 0.00002 0.00003 -0.00355 D27 -0.00449 0.00000 0.00002 0.00004 0.00006 -0.00443 D28 3.13712 0.00000 0.00001 0.00009 0.00010 3.13722 D29 3.14077 0.00000 0.00001 0.00002 0.00003 3.14080 D30 -0.00080 0.00000 0.00000 0.00007 0.00006 -0.00073 D31 0.12178 0.00000 -0.00028 -0.00012 -0.00039 0.12139 D32 -3.01984 0.00000 -0.00026 -0.00017 -0.00043 -3.02027 D33 -0.90812 0.00000 -0.00011 -0.00035 -0.00046 -0.90858 D34 1.27316 0.00000 -0.00016 -0.00058 -0.00074 1.27242 D35 -3.05449 0.00000 -0.00012 -0.00057 -0.00070 -3.05519 D36 1.22861 0.00000 -0.00010 -0.00032 -0.00041 1.22820 D37 -2.87329 0.00000 -0.00015 -0.00055 -0.00070 -2.87399 D38 -0.91776 0.00000 -0.00011 -0.00054 -0.00065 -0.91841 D39 -3.03772 0.00000 -0.00010 -0.00023 -0.00033 -3.03805 D40 -0.85644 0.00000 -0.00015 -0.00047 -0.00061 -0.85705 D41 1.09909 0.00000 -0.00011 -0.00046 -0.00057 1.09853 D42 1.08952 0.00000 0.00023 -0.00017 0.00007 1.08958 D43 -1.03116 0.00000 0.00023 -0.00015 0.00008 -1.03108 D44 -3.11339 0.00000 0.00024 -0.00015 0.00009 -3.11330 D45 -1.05407 0.00000 0.00024 -0.00017 0.00006 -1.05400 D46 3.10844 0.00000 0.00023 -0.00015 0.00008 3.10852 D47 1.02621 0.00000 0.00024 -0.00015 0.00009 1.02630 D48 -3.07236 0.00000 0.00023 -0.00019 0.00004 -3.07232 D49 1.09015 0.00000 0.00022 -0.00016 0.00006 1.09021 D50 -0.99208 0.00000 0.00023 -0.00016 0.00006 -0.99202 D51 1.04235 0.00000 -0.00006 0.00040 0.00035 1.04270 D52 -1.09699 0.00000 -0.00005 0.00049 0.00044 -1.09655 D53 -3.09607 0.00000 -0.00005 0.00047 0.00042 -3.09565 D54 -3.09284 0.00000 -0.00007 0.00030 0.00023 -3.09261 D55 1.05101 0.00000 -0.00006 0.00039 0.00032 1.05133 D56 -0.94806 0.00000 -0.00007 0.00037 0.00030 -0.94776 D57 -1.09079 0.00000 -0.00006 0.00038 0.00032 -1.09047 D58 3.05306 0.00000 -0.00006 0.00047 0.00041 3.05347 D59 1.05398 0.00000 -0.00006 0.00045 0.00039 1.05437 D60 2.13738 0.00000 -0.00016 0.00163 0.00147 2.13885 D61 -1.96305 0.00000 -0.00015 0.00159 0.00144 -1.96161 D62 0.10117 0.00000 -0.00014 0.00170 0.00157 0.10273 D63 -0.06233 0.00000 -0.00013 0.00184 0.00171 -0.06062 D64 2.12042 0.00000 -0.00011 0.00180 0.00169 2.12211 D65 -2.09855 0.00000 -0.00010 0.00191 0.00181 -2.09674 D66 -2.02772 0.00001 -0.00014 0.00188 0.00174 -2.02598 D67 0.15503 0.00001 -0.00013 0.00184 0.00171 0.15674 D68 2.21925 0.00001 -0.00012 0.00195 0.00184 2.22109 D69 -3.00721 0.00000 0.00001 -0.00037 -0.00036 -3.00757 D70 1.12687 0.00000 -0.00002 -0.00041 -0.00043 1.12644 D71 -0.87828 0.00000 -0.00001 -0.00042 -0.00042 -0.87870 D72 1.09985 0.00000 0.00002 -0.00038 -0.00037 1.09948 D73 -1.04926 0.00000 -0.00002 -0.00042 -0.00044 -1.04970 D74 -3.05441 0.00000 0.00000 -0.00043 -0.00043 -3.05484 D75 -0.95869 0.00000 -0.00002 -0.00042 -0.00044 -0.95913 D76 -3.10780 0.00000 -0.00005 -0.00046 -0.00051 -3.10831 D77 1.17024 0.00000 -0.00004 -0.00047 -0.00051 1.16973 D78 3.05868 0.00000 -0.00008 -0.00069 -0.00077 3.05791 D79 0.96015 0.00000 -0.00008 -0.00073 -0.00080 0.95934 D80 -1.12643 0.00000 -0.00007 -0.00073 -0.00081 -1.12724 D81 -1.05333 0.00000 -0.00011 -0.00075 -0.00085 -1.05418 D82 3.13132 0.00000 -0.00010 -0.00078 -0.00088 3.13044 D83 1.04474 0.00000 -0.00010 -0.00079 -0.00089 1.04386 D84 0.99385 0.00000 -0.00008 -0.00076 -0.00084 0.99301 D85 -1.10468 0.00000 -0.00008 -0.00079 -0.00087 -1.10556 D86 3.09192 0.00000 -0.00007 -0.00080 -0.00087 3.09105 D87 3.07290 0.00000 -0.00008 0.00002 -0.00007 3.07283 D88 0.98847 0.00000 -0.00008 0.00001 -0.00007 0.98841 D89 -1.11718 0.00000 -0.00009 0.00001 -0.00007 -1.11725 D90 -1.06824 0.00000 -0.00005 0.00006 0.00001 -1.06823 D91 3.13052 0.00000 -0.00004 0.00006 0.00001 3.13053 D92 1.02487 0.00000 -0.00005 0.00006 0.00001 1.02488 D93 0.94692 0.00000 -0.00006 0.00007 0.00001 0.94693 D94 -1.13751 0.00000 -0.00005 0.00007 0.00002 -1.13749 D95 3.04002 0.00000 -0.00006 0.00007 0.00001 3.04004 D96 -3.08578 0.00000 0.00022 0.00041 0.00062 -3.08516 D97 1.11387 0.00000 0.00021 0.00040 0.00062 1.11449 D98 -0.99987 0.00000 0.00021 0.00038 0.00059 -0.99929 D99 -0.92661 0.00000 0.00021 0.00030 0.00051 -0.92610 D100 -3.01015 0.00000 0.00021 0.00030 0.00051 -3.00964 D101 1.15929 0.00000 0.00020 0.00028 0.00048 1.15977 D102 1.06936 0.00000 0.00021 0.00032 0.00053 1.06989 D103 -1.01418 0.00000 0.00020 0.00032 0.00052 -1.01366 D104 -3.12792 0.00000 0.00020 0.00030 0.00049 -3.12743 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-3.742063D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005959 0.017036 0.009529 2 6 0 0.003343 1.423313 0.023645 3 6 0 1.169457 2.187263 0.031146 4 6 0 2.408085 1.549268 0.026383 5 6 0 2.457863 0.161121 0.005113 6 6 0 1.281929 -0.597038 -0.005881 7 8 0 1.489097 -1.954420 -0.032241 8 6 0 -1.315291 -0.790207 0.040009 9 6 0 -1.455921 -1.744091 -1.195508 10 6 0 -2.549152 0.137796 0.021166 11 6 0 -1.262980 -1.101582 -2.598872 12 6 0 -0.129491 -1.810213 -3.372863 13 6 0 0.269944 -1.142656 -4.692236 14 6 0 -2.580165 -1.091670 -3.392562 15 6 0 -1.393653 -1.664364 1.334747 16 6 0 -1.342523 -0.906698 2.665933 17 1 0 -0.943764 1.948065 0.031178 18 1 0 1.103891 3.270786 0.042922 19 1 0 3.329278 2.124416 0.034486 20 1 0 3.401729 -0.374148 -0.007066 21 1 0 0.648970 -2.411108 -0.148164 22 1 0 -0.774648 -2.601911 -1.104948 23 1 0 -2.452603 -2.198553 -1.129795 24 1 0 -2.599240 0.733349 -0.894612 25 1 0 -2.566367 0.827555 0.867876 26 1 0 -3.458197 -0.469956 0.072860 27 1 0 -0.946955 -0.059561 -2.454550 28 1 0 -0.430027 -2.851045 -3.564675 29 1 0 0.752829 -1.863927 -2.723695 30 1 0 1.121496 -1.659258 -5.146695 31 1 0 0.563976 -0.098965 -4.532306 32 1 0 -0.544395 -1.151269 -5.423373 33 1 0 -2.477536 -0.567168 -4.347218 34 1 0 -3.379281 -0.597403 -2.830779 35 1 0 -2.912749 -2.114785 -3.608230 36 1 0 -0.580536 -2.399833 1.338053 37 1 0 -2.321783 -2.249089 1.283862 38 1 0 -1.346275 -1.613489 3.501833 39 1 0 -2.202986 -0.243933 2.797522 40 1 0 -0.435430 -0.300628 2.745005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406350 0.000000 3 C 2.462535 1.394094 0.000000 4 C 2.849251 2.408041 1.393291 0.000000 5 C 2.456137 2.760098 2.401233 1.389202 0.000000 6 C 1.416130 2.391123 2.786817 2.424025 1.399194 7 O 2.467403 3.690483 4.154482 3.622679 2.327104 8 C 1.548636 2.576574 3.878063 4.397370 3.891392 9 C 2.586653 3.694351 4.883936 5.222047 4.515421 10 C 2.557990 2.857935 4.245994 5.154269 5.007095 11 C 3.108902 3.854382 4.863151 5.234089 4.713791 12 C 3.846786 4.691440 5.408730 5.411126 4.689486 13 C 4.849863 5.375389 5.848745 5.838105 5.343399 14 C 4.414917 4.966902 6.044240 6.598968 6.204466 15 C 2.557777 3.633776 4.806655 5.147083 4.464806 16 C 3.119002 3.771206 4.777525 5.202505 4.760581 17 H 2.152049 1.082789 2.126715 3.375493 3.842514 18 H 3.434161 2.150520 1.085569 2.159820 3.391856 19 H 3.935241 3.399046 2.160738 1.086028 2.148198 20 H 3.418267 3.844586 3.397841 2.165174 1.085147 21 H 2.516786 3.892189 4.631207 4.336996 3.148325 22 H 2.951319 4.252225 5.292110 5.351821 4.394963 23 H 3.500203 4.525484 5.805384 6.245735 5.564958 24 H 2.849147 2.844764 4.144148 5.156283 5.168291 25 H 2.830294 2.769668 4.062672 5.096485 5.141146 26 H 3.498793 3.945776 5.336453 6.204248 5.950010 27 H 2.643028 3.040301 3.963092 4.472097 4.206117 28 H 4.603358 5.597677 6.393186 6.349279 5.491488 29 H 3.400933 4.349201 4.916794 4.685371 3.801888 30 H 5.535434 6.122493 6.450431 6.221791 5.625014 31 H 4.577456 4.836148 5.139896 5.186430 4.923680 32 H 5.584286 6.049669 6.620790 6.760908 6.340692 33 H 5.048791 5.405666 6.329101 6.890355 6.620525 34 H 4.461473 4.865508 6.052767 6.801851 6.533750 35 H 5.113873 5.849123 6.958238 7.412622 6.861448 36 H 2.819611 4.084730 5.080544 5.123254 4.191310 37 H 3.489646 4.525582 5.782670 6.195194 5.503574 38 H 4.084524 4.810553 5.728900 6.014733 5.463310 39 H 3.566574 3.916885 4.993688 5.670693 5.448406 40 H 2.789008 3.251199 4.016254 4.347252 4.011404 6 7 8 9 10 6 C 0.000000 7 O 1.373353 0.000000 8 C 2.604798 3.037303 0.000000 9 C 3.197932 3.173415 1.567219 0.000000 10 C 3.901012 4.548371 1.544007 2.493381 0.000000 11 C 3.668069 3.858608 2.657703 1.555466 3.170946 12 C 3.847138 3.714886 3.754229 2.550424 4.600971 13 C 4.825323 4.884757 5.003132 3.945559 5.639417 14 C 5.160430 5.347428 3.670603 2.552768 3.628510 15 C 3.177296 3.203597 1.564173 2.532276 2.511663 16 C 3.757956 4.049190 2.628648 3.952824 3.088967 17 H 3.381217 4.599154 2.763375 3.924166 2.419597 18 H 3.872227 5.239925 4.726956 5.765010 4.812570 19 H 3.405815 4.475223 5.483346 6.275059 6.205061 20 H 2.131486 2.481139 4.735567 5.185161 5.972928 21 H 1.926586 0.963232 2.553635 2.443851 4.093112 22 H 3.075219 2.587371 2.210315 1.099177 3.452968 23 H 4.216013 4.098930 2.155310 1.097374 2.606254 24 H 4.198005 4.968127 2.200741 2.745073 1.093546 25 H 4.195510 4.999639 2.206288 3.479081 1.092237 26 H 4.742484 5.166276 2.166953 2.690964 1.094713 27 H 3.354517 3.923317 2.625326 2.163763 2.955530 28 H 4.547127 4.118868 4.245527 2.809049 5.126609 29 H 3.044909 2.791810 3.614977 2.688548 4.737535 30 H 5.251859 5.136136 5.796126 4.718278 6.588615 31 H 4.609996 4.954710 4.991546 4.233278 5.521027 32 H 5.743854 5.817598 5.529303 4.365450 5.943378 33 H 5.742968 6.023096 4.544043 3.515981 4.425481 34 H 5.450407 5.777060 3.540996 2.772782 3.059939 35 H 5.733742 5.673594 4.197145 2.842708 4.287055 36 H 2.919761 2.521801 2.194465 2.759570 3.471195 37 H 4.168867 4.042495 2.165302 2.674326 2.709855 38 H 4.499410 4.543704 3.558508 4.700435 4.077861 39 H 4.486467 4.956289 2.947931 4.330459 2.823774 40 H 3.256464 3.761905 2.886321 4.318869 3.475534 11 12 13 14 15 11 C 0.000000 12 C 1.544674 0.000000 13 C 2.594940 1.531642 0.000000 14 C 1.537862 2.553918 3.132869 0.000000 15 C 3.975821 4.876573 6.274094 4.907467 0.000000 16 C 5.269012 6.225339 7.536470 6.186383 1.532556 17 H 4.039729 5.135678 5.773757 4.862077 3.866696 18 H 5.630165 6.245428 6.526535 6.663770 5.679986 19 H 6.199232 6.249353 6.509622 7.550456 6.192868 20 H 5.385733 5.085311 5.687662 6.910823 5.144007 21 H 3.372889 3.371314 4.732993 4.763858 2.632292 22 H 2.172847 2.487258 4.011139 3.282362 2.685940 23 H 2.185575 3.252540 4.606318 2.522217 2.735086 24 H 2.838497 4.325633 5.116009 3.093673 3.488912 25 H 4.175970 5.556982 6.545321 4.672787 2.793365 26 H 3.515122 4.974895 6.087503 3.628583 2.698391 27 H 1.098412 2.139236 2.767883 2.147671 4.139287 28 H 2.164996 1.100202 2.163319 2.783544 5.132360 29 H 2.158758 1.096719 2.151410 3.486060 4.595450 30 H 3.533854 2.175829 1.094784 4.135387 6.952344 31 H 2.842741 2.180269 1.096049 3.488567 6.380054 32 H 2.914899 2.193386 1.094432 2.876126 6.830570 33 H 2.194872 2.829814 2.828227 1.094077 5.887561 34 H 2.187855 3.510826 4.132694 1.094754 4.736321 35 H 2.183374 2.809749 3.499948 1.097219 5.190718 36 H 4.201257 4.769048 6.218375 5.299860 1.096396 37 H 4.184909 5.165641 6.607192 4.824450 1.098143 38 H 6.122711 6.984319 8.365202 7.023351 2.168201 39 H 5.544389 6.695242 7.938486 6.259238 2.193708 40 H 5.466570 6.308784 7.517920 6.549455 2.183299 16 17 18 19 20 16 C 0.000000 17 H 3.905204 0.000000 18 H 5.506043 2.437749 0.000000 19 H 6.159375 4.276681 2.503315 0.000000 20 H 5.471422 4.927214 4.309072 2.499960 0.000000 21 H 3.761441 4.644497 5.703279 5.271470 3.427360 22 H 4.173221 4.692724 6.271768 6.362286 4.859052 23 H 4.160375 4.562773 6.628543 7.312576 6.233953 24 H 4.116622 2.252381 4.585928 6.160001 6.166515 25 H 2.781805 2.142066 4.485613 6.093851 6.150430 26 H 3.375034 3.488687 5.899720 7.266503 6.861061 27 H 5.205138 3.195217 4.640533 5.408440 5.000019 28 H 6.590418 6.018766 7.269421 7.200108 5.785668 29 H 5.861304 4.999903 5.843175 5.491132 4.076295 30 H 8.226475 6.639913 7.158056 6.784919 5.767734 31 H 7.490115 5.223887 5.707840 5.783244 5.348492 32 H 8.132263 6.286294 7.221620 7.451421 6.746272 33 H 7.112512 5.277235 6.843233 7.756484 7.310262 34 H 5.870085 4.538937 6.581783 7.786065 7.348829 35 H 6.579529 5.799046 7.646481 8.378729 7.474679 36 H 2.138537 4.554566 6.055623 6.120030 4.665959 37 H 2.161269 4.591760 6.613940 7.254170 6.159585 38 H 1.094667 4.989201 6.467111 6.917748 6.032568 39 H 1.094061 3.747420 5.556663 6.621887 6.268612 40 H 1.093797 3.560882 4.735585 5.234576 4.722615 21 22 23 24 25 21 H 0.000000 22 H 1.725841 0.000000 23 H 3.260143 1.725934 0.000000 24 H 4.582102 3.807537 2.944973 0.000000 25 H 4.675432 4.343216 3.627804 1.765310 0.000000 26 H 4.548158 3.624072 2.333591 1.766848 1.763787 27 H 3.660077 2.883514 2.932105 2.406690 3.801050 28 H 3.609755 2.496215 3.231904 4.968159 6.143578 29 H 2.635062 2.344813 3.595454 4.618198 5.582161 30 H 5.076797 4.562858 5.403749 6.135849 7.480617 31 H 4.957210 4.450105 5.008503 4.891983 6.310266 32 H 5.553300 4.561378 4.813821 5.318256 6.898110 33 H 5.550425 4.189550 3.607472 3.691429 5.399106 34 H 5.168439 3.712231 2.513118 2.475501 4.046156 35 H 4.974505 3.327941 2.522180 3.946375 5.367761 36 H 1.928899 2.459017 3.104097 4.344742 3.818458 37 H 3.301867 2.867843 2.417727 3.703737 3.114258 38 H 4.235525 4.746174 4.797732 5.138706 3.792763 39 H 4.637604 4.778021 4.393935 3.839785 2.236888 40 H 3.741721 4.498123 4.762896 4.358669 3.055700 26 27 28 29 30 26 H 0.000000 27 H 3.586441 0.000000 28 H 5.298213 3.048274 0.000000 29 H 5.243722 2.493480 1.755221 0.000000 30 H 7.044982 3.753021 2.516022 2.459417 0.000000 31 H 6.125607 2.569346 3.081931 2.534133 1.767149 32 H 6.258035 3.188697 2.521324 3.078787 1.763461 33 H 4.528602 2.486471 3.165559 3.840921 3.845108 34 H 2.907506 2.519332 3.783597 4.323180 5.171846 35 H 4.068587 3.069083 2.589958 3.779126 4.341602 36 H 3.688641 4.471573 4.925747 4.308463 6.745169 37 H 2.433778 4.545317 5.239218 5.065778 7.318205 38 H 4.186376 6.168682 7.232330 6.574660 8.993832 39 H 3.008393 5.403320 7.100561 6.468776 8.727308 40 H 4.038088 5.230214 6.805639 5.810555 8.157746 31 32 33 34 35 31 H 0.000000 32 H 1.769133 0.000000 33 H 3.082899 2.288300 0.000000 34 H 4.323530 3.881351 1.764552 0.000000 35 H 4.123720 3.135635 1.769360 1.767634 0.000000 36 H 6.408199 6.875834 6.267342 5.334874 5.475964 37 H 6.839477 7.025049 5.878961 4.558140 4.929487 38 H 8.395846 8.973068 7.998884 6.728114 7.297817 39 H 7.836037 8.435478 7.157316 5.760763 6.710999 40 H 7.348383 8.213273 7.385179 6.312187 7.056335 36 37 38 39 40 36 H 0.000000 37 H 1.748600 0.000000 38 H 2.426239 2.504995 0.000000 39 H 3.067621 2.515141 1.762298 0.000000 40 H 2.531251 3.080547 1.768059 1.769244 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 -0.948375 -0.104790 0.235745 2 6 0 -1.411853 -0.539089 1.490494 3 6 0 -2.024555 -1.775305 1.690151 4 6 0 -2.198446 -2.637709 0.609742 5 6 0 -1.748973 -2.252439 -0.647009 6 6 0 -1.131967 -1.011060 -0.836817 7 8 0 -0.736494 -0.772383 -2.130159 8 6 0 -0.307788 1.293476 0.054709 9 6 0 1.147975 1.208842 -0.519543 10 6 0 -0.207383 2.050929 1.396402 11 6 0 2.138109 0.267710 0.224353 12 6 0 2.707958 -0.796898 -0.738924 13 6 0 3.551005 -1.888470 -0.072841 14 6 0 3.252712 1.068519 0.918170 15 6 0 -1.161726 2.164897 -0.924092 16 6 0 -2.612426 2.427034 -0.505184 17 1 0 -1.294227 0.110320 2.348902 18 1 0 -2.362812 -2.055118 2.682999 19 1 0 -2.675306 -3.604474 0.741754 20 1 0 -1.858060 -2.897664 -1.512648 21 1 0 -0.226239 0.043594 -2.170645 22 1 0 1.131728 0.932033 -1.583170 23 1 0 1.543348 2.232499 -0.525715 24 1 0 0.436551 1.532111 2.111958 25 1 0 -1.181480 2.194899 1.869042 26 1 0 0.222668 3.041989 1.219614 27 1 0 1.576528 -0.271765 0.999015 28 1 0 3.306875 -0.290482 -1.510472 29 1 0 1.871270 -1.270472 -1.266631 30 1 0 3.860358 -2.641304 -0.805026 31 1 0 2.981719 -2.403248 0.709616 32 1 0 4.460057 -1.487044 0.385705 33 1 0 3.907035 0.425324 1.514127 34 1 0 2.838250 1.827336 1.589665 35 1 0 3.877203 1.587064 0.179922 36 1 0 -1.179941 1.700983 -1.917337 37 1 0 -0.641351 3.123127 -1.054186 38 1 0 -3.132483 2.994305 -1.283670 39 1 0 -2.676964 3.009527 0.418671 40 1 0 -3.158381 1.491638 -0.352352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941350 0.4387474 0.3409038 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 1181.2005453924 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) = -661.312203793 A.U. after 6 cycles Convg = 0.8373D-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 -0.000000829 -0.000001857 -0.000006600 2 6 0.000002505 0.000002177 -0.000000837 3 6 0.000000752 -0.000002055 -0.000000089 4 6 0.000005268 -0.000005301 0.000000401 5 6 0.000002797 -0.000003983 0.000002503 6 6 -0.000004618 0.000002275 -0.000001214 7 8 -0.000001391 -0.000007162 0.000008639 8 6 -0.000006586 -0.000000483 0.000000357 9 6 0.000006949 0.000001428 -0.000000618 10 6 0.000000608 0.000003050 0.000000820 11 6 -0.000004840 -0.000000640 0.000004421 12 6 0.000001363 -0.000003726 -0.000000984 13 6 0.000002326 -0.000005491 0.000000803 14 6 0.000001674 0.000006157 -0.000001720 15 6 -0.000002025 0.000004290 0.000001789 16 6 -0.000004278 0.000004683 -0.000000515 17 1 0.000002846 0.000001717 -0.000002826 18 1 0.000005401 -0.000001651 -0.000000728 19 1 0.000003618 -0.000005342 0.000002671 20 1 -0.000000655 -0.000006738 0.000003976 21 1 -0.000003664 -0.000001116 -0.000002145 22 1 -0.000003422 0.000000163 0.000007484 23 1 -0.000004692 0.000002947 -0.000004666 24 1 0.000005591 0.000007987 -0.000000992 25 1 -0.000002323 0.000001036 0.000001752 26 1 -0.000001327 0.000004761 -0.000008321 27 1 0.000004587 -0.000000876 -0.000001871 28 1 -0.000001311 -0.000002151 0.000001181 29 1 0.000000336 -0.000003348 0.000004048 30 1 0.000002686 -0.000006557 0.000002144 31 1 0.000005817 -0.000003876 0.000000747 32 1 0.000002463 -0.000002366 0.000000680 33 1 0.000005563 0.000000118 -0.000003275 34 1 0.000001625 0.000003523 -0.000004226 35 1 -0.000000568 0.000000807 -0.000000358 36 1 -0.000004530 0.000002607 0.000001463 37 1 -0.000002891 0.000000901 -0.000000753 38 1 -0.000009651 0.000004651 0.000000303 39 1 -0.000003216 0.000008871 -0.000005245 40 1 -0.000001957 0.000000569 0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009651 RMS 0.000003706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006783 RMS 0.000001857 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 3 2 5 4 6 7 8 9 10 11 13 12 15 16 17 14 Trust test=-1.17D+00 RLast= 6.48D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00140 0.00213 0.00279 0.00351 0.00384 Eigenvalues --- 0.00439 0.00486 0.00621 0.01049 0.01358 Eigenvalues --- 0.01459 0.02063 0.02165 0.02175 0.02213 Eigenvalues --- 0.02223 0.02240 0.02259 0.03147 0.03359 Eigenvalues --- 0.03435 0.03534 0.03976 0.04567 0.04737 Eigenvalues --- 0.04770 0.04882 0.05137 0.05272 0.05417 Eigenvalues --- 0.05427 0.05447 0.05528 0.05589 0.05618 Eigenvalues --- 0.05645 0.05725 0.06598 0.06897 0.08775 Eigenvalues --- 0.09109 0.09142 0.12511 0.12792 0.13334 Eigenvalues --- 0.15234 0.15708 0.15839 0.15948 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16007 0.16041 0.16042 0.16076 Eigenvalues --- 0.16088 0.16336 0.16726 0.17703 0.18730 Eigenvalues --- 0.20301 0.21787 0.22217 0.22514 0.23117 Eigenvalues --- 0.23599 0.24503 0.25593 0.27678 0.28021 Eigenvalues --- 0.28951 0.29160 0.29663 0.29745 0.30009 Eigenvalues --- 0.31583 0.33078 0.33727 0.33825 0.33918 Eigenvalues --- 0.34044 0.34102 0.34196 0.34277 0.34353 Eigenvalues --- 0.34377 0.34432 0.34463 0.34477 0.34483 Eigenvalues --- 0.34494 0.34522 0.34585 0.34622 0.34814 Eigenvalues --- 0.35235 0.35446 0.35474 0.35604 0.35881 Eigenvalues --- 0.39041 0.44124 0.45312 0.46423 0.47112 Eigenvalues --- 0.47616 0.48658 0.53749 0.584681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.23809560D-08. Quartic linear search produced a step of -0.83459. Iteration 1 RMS(Cart)= 0.00088835 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 0.00000 0.00000 0.00002 0.00001 2.65763 R2 2.67610 0.00000 -0.00001 -0.00002 -0.00003 2.67607 R3 2.92650 0.00000 -0.00002 0.00000 -0.00002 2.92648 R4 2.63446 0.00000 0.00000 -0.00001 -0.00001 2.63445 R5 2.04617 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63294 0.00000 0.00001 0.00001 0.00002 2.63296 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00000 -0.00001 0.00000 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64409 0.00000 0.00000 0.00000 0.00000 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59526 0.00000 0.00000 0.00004 0.00004 2.59530 R13 1.82025 0.00000 0.00000 0.00001 0.00001 1.82025 R14 2.96161 0.00000 0.00000 0.00002 0.00002 2.96164 R15 2.91775 0.00000 0.00001 0.00002 0.00003 2.91778 R16 2.95586 0.00000 0.00000 0.00000 0.00000 2.95586 R17 2.93940 0.00000 0.00001 -0.00004 -0.00002 2.93938 R18 2.07714 0.00000 0.00001 0.00003 0.00004 2.07718 R19 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R20 2.06650 0.00000 0.00001 0.00000 0.00001 2.06651 R21 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R22 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R23 2.91901 0.00000 0.00000 0.00003 0.00002 2.91903 R24 2.90614 0.00000 0.00000 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89438 0.00000 0.00000 0.00000 0.00000 2.89439 R27 2.07908 0.00000 0.00001 0.00000 0.00000 2.07908 R28 2.07250 0.00000 -0.00001 0.00000 -0.00001 2.07249 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06751 0.00000 0.00000 0.00000 0.00000 2.06750 R33 2.06879 0.00000 0.00001 0.00000 0.00001 2.06880 R34 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 R35 2.89611 0.00000 0.00000 -0.00001 -0.00001 2.89610 R36 2.07189 0.00000 0.00000 -0.00001 -0.00001 2.07188 R37 2.07519 0.00000 0.00000 0.00001 0.00001 2.07520 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00001 0.00000 0.00000 2.06748 R40 2.06698 0.00000 0.00000 0.00000 0.00000 2.06697 A1 2.02127 0.00000 0.00001 -0.00001 0.00000 2.02127 A2 2.11700 0.00000 0.00002 0.00002 0.00003 2.11703 A3 2.14470 0.00000 -0.00003 -0.00001 -0.00003 2.14466 A4 2.14893 0.00000 -0.00001 -0.00001 -0.00002 2.14890 A5 2.07865 0.00000 0.00000 0.00001 0.00001 2.07866 A6 2.05561 0.00000 0.00001 0.00000 0.00001 2.05562 A7 2.08595 0.00000 0.00000 0.00002 0.00002 2.08597 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10688 0.00000 0.00000 -0.00002 -0.00002 2.10686 A10 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A11 2.10777 0.00000 0.00000 -0.00002 -0.00002 2.10775 A12 2.09313 0.00000 0.00000 0.00002 0.00002 2.09315 A13 2.10767 0.00000 -0.00001 -0.00002 -0.00003 2.10764 A14 2.12261 0.00000 0.00000 0.00002 0.00003 2.12264 A15 2.05290 0.00000 0.00000 0.00000 0.00000 2.05291 A16 2.12023 0.00000 0.00000 0.00003 0.00003 2.12027 A17 2.17088 0.00000 -0.00002 -0.00003 -0.00006 2.17082 A18 1.99207 0.00000 0.00002 0.00000 0.00002 1.99210 A19 1.91702 0.00000 -0.00001 -0.00004 -0.00005 1.91697 A20 1.95876 0.00000 0.00003 0.00007 0.00010 1.95886 A21 1.94793 0.00000 -0.00001 -0.00003 -0.00004 1.94789 A22 1.92874 0.00000 0.00004 -0.00005 0.00000 1.92874 A23 1.85927 0.00000 -0.00004 -0.00002 -0.00007 1.85920 A24 1.88379 0.00000 0.00003 -0.00003 0.00000 1.88379 A25 1.88175 -0.00001 -0.00005 0.00007 0.00002 1.88176 A26 2.03613 0.00000 -0.00002 0.00006 0.00004 2.03617 A27 1.93310 0.00000 0.00007 0.00000 0.00007 1.93318 A28 1.86121 0.00000 -0.00010 -0.00002 -0.00012 1.86110 A29 1.89633 0.00000 0.00010 0.00007 0.00017 1.89650 A30 1.91532 0.00000 -0.00007 -0.00002 -0.00008 1.91524 A31 1.80781 0.00000 0.00002 -0.00012 -0.00010 1.80771 A32 1.95428 0.00000 0.00001 -0.00003 -0.00002 1.95426 A33 1.96351 0.00000 0.00000 0.00001 0.00001 1.96352 A34 1.90640 0.00000 -0.00001 0.00002 0.00001 1.90642 A35 1.88025 0.00000 0.00001 -0.00002 -0.00001 1.88025 A36 1.87954 0.00000 -0.00001 0.00000 -0.00002 1.87952 A37 1.87643 0.00000 0.00000 0.00001 0.00001 1.87645 A38 1.93221 0.00000 0.00004 0.00006 0.00010 1.93231 A39 1.94127 0.00000 -0.00005 -0.00001 -0.00006 1.94121 A40 1.88494 0.00000 0.00000 0.00001 0.00002 1.88496 A41 1.95289 0.00000 0.00003 -0.00006 -0.00003 1.95286 A42 1.86494 0.00000 0.00002 0.00000 0.00003 1.86497 A43 1.88401 0.00000 -0.00005 -0.00001 -0.00006 1.88395 A44 2.00760 0.00000 0.00001 -0.00003 -0.00002 2.00759 A45 1.89749 0.00000 -0.00002 -0.00001 -0.00003 1.89745 A46 1.89255 0.00000 0.00002 0.00004 0.00006 1.89261 A47 1.91069 0.00000 -0.00001 0.00000 -0.00001 1.91068 A48 1.89803 0.00000 0.00001 -0.00001 0.00000 1.89803 A49 1.85108 0.00000 -0.00001 0.00001 0.00000 1.85108 A50 1.93346 0.00000 -0.00001 0.00001 0.00000 1.93346 A51 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A52 1.95842 0.00000 0.00000 -0.00001 -0.00001 1.95841 A53 1.87679 0.00000 0.00000 0.00001 0.00000 1.87679 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88030 0.00000 0.00000 0.00000 0.00000 1.88030 A56 1.95312 0.00000 0.00002 -0.00002 0.00000 1.95312 A57 1.94258 0.00000 -0.00004 0.00003 -0.00001 1.94257 A58 1.93377 0.00000 0.00003 -0.00001 0.00002 1.93378 A59 1.87527 0.00000 -0.00001 0.00000 -0.00001 1.87526 A60 1.87963 0.00000 0.00000 0.00000 0.00001 1.87963 A61 1.87612 0.00000 0.00000 0.00000 0.00000 1.87612 A62 2.02753 -0.00001 -0.00002 0.00002 0.00000 2.02753 A63 1.91796 0.00000 0.00006 -0.00007 -0.00001 1.91795 A64 1.87713 0.00000 -0.00003 0.00000 -0.00003 1.87710 A65 1.87997 0.00000 0.00003 -0.00001 0.00002 1.87999 A66 1.90889 0.00000 -0.00001 0.00003 0.00002 1.90891 A67 1.84395 0.00000 -0.00003 0.00002 0.00000 1.84394 A68 1.92192 0.00000 0.00001 0.00000 0.00000 1.92193 A69 1.95813 0.00000 -0.00002 0.00001 -0.00001 1.95812 A70 1.94378 0.00000 0.00001 0.00000 0.00001 1.94379 A71 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A72 1.88116 0.00000 0.00001 0.00001 0.00002 1.88117 A73 1.88376 0.00000 -0.00001 -0.00001 -0.00002 1.88374 D1 -0.00711 0.00000 -0.00003 0.00002 -0.00001 -0.00712 D2 3.13673 0.00000 -0.00001 0.00005 0.00004 3.13678 D3 3.11258 0.00000 -0.00004 -0.00020 -0.00024 3.11234 D4 -0.02677 0.00000 -0.00002 -0.00016 -0.00019 -0.02695 D5 0.00999 0.00000 0.00004 0.00001 0.00005 0.01004 D6 -3.13167 0.00000 0.00009 -0.00013 -0.00004 -3.13171 D7 -3.10931 0.00000 0.00005 0.00023 0.00029 -3.10903 D8 0.03222 0.00000 0.00011 0.00009 0.00019 0.03241 D9 2.13033 0.00000 -0.00026 0.00036 0.00010 2.13042 D10 0.04465 0.00000 -0.00022 0.00037 0.00015 0.04479 D11 -2.04919 0.00000 -0.00018 0.00033 0.00015 -2.04904 D12 -1.03475 0.00000 -0.00028 0.00013 -0.00015 -1.03490 D13 -3.12043 0.00000 -0.00023 0.00014 -0.00010 -3.12053 D14 1.06891 0.00000 -0.00019 0.00010 -0.00009 1.06882 D15 -0.00150 0.00000 0.00000 -0.00003 -0.00004 -0.00154 D16 -3.14065 0.00000 0.00001 0.00000 0.00001 -3.14064 D17 3.13787 0.00000 -0.00002 -0.00007 -0.00009 3.13778 D18 -0.00128 0.00000 -0.00001 -0.00003 -0.00004 -0.00132 D19 0.00752 0.00000 0.00002 0.00002 0.00004 0.00756 D20 -3.13899 0.00000 0.00001 0.00005 0.00006 -3.13893 D21 -3.13654 0.00000 0.00001 -0.00002 -0.00001 -3.13655 D22 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D23 -0.00464 0.00000 0.00000 0.00001 0.00000 -0.00464 D24 3.13316 0.00000 -0.00002 0.00000 -0.00002 3.13314 D25 -3.14136 0.00000 0.00000 -0.00002 -0.00002 -3.14137 D26 -0.00355 0.00000 -0.00001 -0.00003 -0.00004 -0.00359 D27 -0.00443 0.00000 -0.00003 -0.00003 -0.00005 -0.00448 D28 3.13722 0.00000 -0.00007 0.00011 0.00003 3.13725 D29 3.14080 0.00000 -0.00001 -0.00002 -0.00003 3.14077 D30 -0.00073 0.00000 -0.00006 0.00011 0.00006 -0.00068 D31 0.12139 0.00000 0.00003 0.00117 0.00120 0.12258 D32 -3.02027 0.00000 0.00008 0.00103 0.00111 -3.01916 D33 -0.90858 0.00000 0.00027 0.00036 0.00062 -0.90795 D34 1.27242 0.00000 0.00045 0.00050 0.00095 1.27337 D35 -3.05519 0.00000 0.00045 0.00035 0.00080 -3.05439 D36 1.22820 0.00000 0.00024 0.00034 0.00058 1.22879 D37 -2.87399 0.00000 0.00042 0.00049 0.00091 -2.87308 D38 -0.91841 0.00000 0.00043 0.00034 0.00076 -0.91765 D39 -3.03805 0.00000 0.00017 0.00040 0.00057 -3.03748 D40 -0.85705 0.00000 0.00035 0.00054 0.00089 -0.85616 D41 1.09853 0.00000 0.00036 0.00039 0.00075 1.09927 D42 1.08958 0.00000 0.00020 -0.00066 -0.00047 1.08912 D43 -1.03108 -0.00001 0.00017 -0.00063 -0.00046 -1.03154 D44 -3.11330 0.00000 0.00018 -0.00067 -0.00049 -3.11379 D45 -1.05400 0.00000 0.00020 -0.00071 -0.00051 -1.05452 D46 3.10852 0.00000 0.00018 -0.00068 -0.00050 3.10802 D47 1.02630 0.00000 0.00018 -0.00071 -0.00054 1.02576 D48 -3.07232 0.00000 0.00021 -0.00069 -0.00048 -3.07280 D49 1.09021 0.00000 0.00019 -0.00066 -0.00047 1.08973 D50 -0.99202 0.00000 0.00019 -0.00070 -0.00051 -0.99252 D51 1.04270 0.00000 -0.00035 0.00004 -0.00031 1.04239 D52 -1.09655 0.00000 -0.00042 0.00009 -0.00033 -1.09688 D53 -3.09565 0.00000 -0.00041 0.00010 -0.00031 -3.09595 D54 -3.09261 0.00000 -0.00027 0.00007 -0.00020 -3.09280 D55 1.05133 0.00000 -0.00034 0.00013 -0.00021 1.05112 D56 -0.94776 0.00000 -0.00032 0.00013 -0.00019 -0.94796 D57 -1.09047 0.00000 -0.00033 0.00006 -0.00027 -1.09074 D58 3.05347 0.00000 -0.00040 0.00012 -0.00029 3.05318 D59 1.05437 0.00000 -0.00039 0.00012 -0.00027 1.05411 D60 2.13885 0.00000 -0.00140 0.00032 -0.00108 2.13777 D61 -1.96161 0.00000 -0.00136 0.00028 -0.00108 -1.96269 D62 0.10273 0.00000 -0.00145 0.00027 -0.00118 0.10156 D63 -0.06062 0.00000 -0.00157 0.00021 -0.00135 -0.06197 D64 2.12211 0.00000 -0.00153 0.00018 -0.00135 2.12076 D65 -2.09674 0.00000 -0.00162 0.00017 -0.00145 -2.09819 D66 -2.02598 0.00000 -0.00160 0.00033 -0.00128 -2.02726 D67 0.15674 0.00000 -0.00157 0.00029 -0.00128 0.15547 D68 2.22109 0.00000 -0.00166 0.00028 -0.00137 2.21971 D69 -3.00757 0.00000 0.00031 0.00030 0.00061 -3.00696 D70 1.12644 0.00000 0.00034 0.00032 0.00066 1.12710 D71 -0.87870 0.00000 0.00035 0.00030 0.00064 -0.87806 D72 1.09948 0.00000 0.00032 0.00030 0.00063 1.10011 D73 -1.04970 0.00000 0.00034 0.00033 0.00067 -1.04902 D74 -3.05484 0.00000 0.00036 0.00030 0.00066 -3.05418 D75 -0.95913 0.00000 0.00035 0.00035 0.00070 -0.95843 D76 -3.10831 0.00000 0.00037 0.00038 0.00075 -3.10756 D77 1.16973 0.00000 0.00038 0.00035 0.00073 1.17046 D78 3.05791 0.00000 0.00056 0.00034 0.00090 3.05880 D79 0.95934 0.00000 0.00059 0.00034 0.00092 0.96027 D80 -1.12724 0.00000 0.00060 0.00032 0.00092 -1.12632 D81 -1.05418 0.00000 0.00060 0.00037 0.00097 -1.05321 D82 3.13044 0.00000 0.00063 0.00037 0.00099 3.13143 D83 1.04386 0.00000 0.00064 0.00035 0.00099 1.04484 D84 0.99301 0.00000 0.00062 0.00033 0.00095 0.99396 D85 -1.10556 0.00000 0.00064 0.00033 0.00097 -1.10458 D86 3.09105 0.00000 0.00065 0.00031 0.00097 3.09201 D87 3.07283 0.00000 -0.00003 0.00030 0.00027 3.07309 D88 0.98841 0.00000 -0.00003 0.00029 0.00026 0.98867 D89 -1.11725 0.00000 -0.00003 0.00029 0.00026 -1.11699 D90 -1.06823 0.00000 -0.00006 0.00027 0.00020 -1.06803 D91 3.13053 0.00000 -0.00006 0.00025 0.00020 3.13073 D92 1.02488 0.00000 -0.00006 0.00026 0.00020 1.02508 D93 0.94693 0.00000 -0.00007 0.00027 0.00020 0.94713 D94 -1.13749 0.00000 -0.00007 0.00026 0.00019 -1.13730 D95 3.04004 0.00000 -0.00007 0.00026 0.00019 3.04023 D96 -3.08516 0.00000 -0.00029 -0.00098 -0.00127 -3.08643 D97 1.11449 0.00000 -0.00029 -0.00098 -0.00126 1.11322 D98 -0.99929 0.00000 -0.00027 -0.00097 -0.00124 -1.00053 D99 -0.92610 0.00000 -0.00020 -0.00106 -0.00126 -0.92736 D100 -3.00964 0.00000 -0.00020 -0.00106 -0.00126 -3.01090 D101 1.15977 0.00000 -0.00018 -0.00105 -0.00124 1.15853 D102 1.06989 0.00000 -0.00022 -0.00102 -0.00125 1.06864 D103 -1.01366 0.00000 -0.00022 -0.00102 -0.00124 -1.01490 D104 -3.12743 0.00000 -0.00020 -0.00102 -0.00122 -3.12865 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003524 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-1.623171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005708 0.017057 0.009190 2 6 0 0.003177 1.423340 0.023495 3 6 0 1.169350 2.187191 0.030963 4 6 0 2.407946 1.549115 0.026014 5 6 0 2.457632 0.160968 0.004548 6 6 0 1.281626 -0.597080 -0.006463 7 8 0 1.488636 -1.954505 -0.032986 8 6 0 -1.315542 -0.790151 0.040029 9 6 0 -1.456704 -1.744021 -1.195454 10 6 0 -2.549360 0.137939 0.021534 11 6 0 -1.263402 -1.101743 -2.598860 12 6 0 -0.129296 -1.809990 -3.372322 13 6 0 0.270894 -1.141965 -4.691230 14 6 0 -2.580279 -1.092578 -3.393073 15 6 0 -1.393567 -1.664309 1.334786 16 6 0 -1.341629 -0.906677 2.665955 17 1 0 -0.943892 1.948159 0.031258 18 1 0 1.103872 3.270719 0.042903 19 1 0 3.329167 2.124218 0.034143 20 1 0 3.401448 -0.374386 -0.007799 21 1 0 0.648539 -2.411004 -0.149911 22 1 0 -0.776167 -2.602435 -1.104759 23 1 0 -2.453738 -2.197710 -1.129717 24 1 0 -2.599394 0.733840 -0.894027 25 1 0 -2.566544 0.827389 0.868497 26 1 0 -3.458449 -0.469767 0.072969 27 1 0 -0.947963 -0.059531 -2.454641 28 1 0 -0.429613 -2.850789 -3.564669 29 1 0 0.752624 -1.863835 -2.722631 30 1 0 1.122647 -1.658462 -5.145433 31 1 0 0.564918 -0.098358 -4.530751 32 1 0 -0.543061 -1.150246 -5.422798 33 1 0 -2.477261 -0.569033 -4.348212 34 1 0 -3.379589 -0.597696 -2.832094 35 1 0 -2.912838 -2.115891 -3.607842 36 1 0 -0.580665 -2.400011 1.337701 37 1 0 -2.321890 -2.248766 1.284280 38 1 0 -1.346506 -1.613434 3.501878 39 1 0 -2.201207 -0.242726 2.797363 40 1 0 -0.433731 -0.301834 2.745168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406358 0.000000 3 C 2.462523 1.394090 0.000000 4 C 2.849251 2.408058 1.393300 0.000000 5 C 2.456148 2.760125 2.401239 1.389202 0.000000 6 C 1.416113 2.391114 2.786786 2.424006 1.399196 7 O 2.467369 3.690476 4.154478 3.622701 2.327142 8 C 1.548625 2.576593 3.878059 4.397354 3.891366 9 C 2.586737 3.694490 4.884126 5.222283 4.515641 10 C 2.557956 2.857920 4.245979 5.154253 5.007074 11 C 3.108742 3.854479 4.863265 5.234101 4.713626 12 C 3.845900 4.690793 5.407984 5.410164 4.688296 13 C 4.848464 5.374114 5.847189 5.836206 5.341329 14 C 4.415203 4.967597 6.044885 6.599325 6.204495 15 C 2.557766 3.633724 4.806511 5.146890 4.464628 16 C 3.118815 3.770952 4.777052 5.201876 4.759973 17 H 2.152065 1.082790 2.126718 3.375512 3.842542 18 H 3.434155 2.150516 1.085570 2.159819 3.391857 19 H 3.935242 3.399052 2.160737 1.086028 2.148208 20 H 3.418269 3.844612 3.397858 2.165189 1.085147 21 H 2.516748 3.892139 4.631129 4.336934 3.148287 22 H 2.951940 4.252904 5.292960 5.352812 4.395955 23 H 3.500168 4.525299 5.805283 6.245830 5.565202 24 H 2.848884 2.844404 4.143824 5.156026 5.168088 25 H 2.830465 2.769955 4.062934 5.096687 5.141291 26 H 3.498778 3.945776 5.336452 6.204247 5.950002 27 H 2.643069 3.040515 3.963458 4.472529 4.206460 28 H 4.602880 5.597356 6.392690 6.348535 5.490553 29 H 3.399777 4.348379 4.915969 4.684375 3.800577 30 H 5.533990 6.121154 6.448744 6.219679 5.622705 31 H 4.575707 4.834488 5.137928 5.184113 4.921235 32 H 5.583031 6.048457 6.619240 6.759035 6.338732 33 H 5.049316 5.406842 6.330223 6.890984 6.620619 34 H 4.462180 4.866423 6.053556 6.802436 6.534161 35 H 5.113736 5.849436 6.958568 7.412686 6.861151 36 H 2.819750 4.084852 5.080604 5.123271 4.191319 37 H 3.489631 4.525470 5.782498 6.195037 5.503487 38 H 4.084832 4.810695 5.729009 6.014919 5.463633 39 H 3.565371 3.915281 4.991806 5.668805 5.446794 40 H 2.789333 3.251864 4.016470 4.346831 4.010632 6 7 8 9 10 6 C 0.000000 7 O 1.373375 0.000000 8 C 2.604750 3.037181 0.000000 9 C 3.198065 3.173431 1.567230 0.000000 10 C 3.900961 4.548264 1.544020 2.493337 0.000000 11 C 3.667748 3.858060 2.657733 1.555453 3.171272 12 C 3.845888 3.713455 3.753850 2.550513 4.601021 13 C 4.823435 4.882864 5.002536 3.945569 5.639338 14 C 5.160326 5.346885 3.671132 2.552710 3.629693 15 C 3.177197 3.203453 1.564173 2.532283 2.511689 16 C 3.757544 4.048781 2.628640 3.952830 3.089142 17 H 3.381213 4.599142 2.763429 3.924282 2.419612 18 H 3.872197 5.239921 4.726969 5.765214 4.812575 19 H 3.405809 4.475270 5.483330 6.275328 6.205042 20 H 2.131487 2.481181 4.735520 5.185370 5.972893 21 H 1.926576 0.963237 2.553597 2.443373 4.093050 22 H 3.076072 2.588020 2.210394 1.099195 3.452883 23 H 4.216238 4.099303 2.155231 1.097376 2.605721 24 H 4.197790 4.967956 2.200746 2.745249 1.093552 25 H 4.195603 4.999610 2.206309 3.479050 1.092238 26 H 4.742450 5.166171 2.166975 2.690651 1.094712 27 H 3.354639 3.923309 2.625318 2.163764 2.955488 28 H 4.546248 4.117740 4.245580 2.809454 5.127053 29 H 3.043367 2.790005 3.614194 2.688448 4.737155 30 H 5.249840 5.134072 5.795493 4.718337 6.588493 31 H 4.607773 4.952618 4.990665 4.233127 5.520676 32 H 5.742139 5.815901 5.528913 4.365519 5.943519 33 H 5.742892 6.022379 4.544793 3.515966 4.427154 34 H 5.450791 5.777158 3.542092 2.773110 3.061639 35 H 5.733258 5.672619 4.197130 2.842223 4.287684 36 H 2.919840 2.521758 2.194458 2.759464 3.471202 37 H 4.168862 4.042511 2.165284 2.674397 2.709729 38 H 4.499834 4.544186 3.558532 4.700438 4.077616 39 H 4.485212 4.955401 2.947366 4.330214 2.823356 40 H 3.255933 3.760979 2.886837 4.319130 3.476704 11 12 13 14 15 11 C 0.000000 12 C 1.544685 0.000000 13 C 2.594936 1.531643 0.000000 14 C 1.537863 2.553904 3.133183 0.000000 15 C 3.975802 4.876112 6.273448 4.907934 0.000000 16 C 5.269009 6.224670 7.535501 6.187135 1.532551 17 H 4.039989 5.135329 5.772908 4.863115 3.866693 18 H 5.630393 6.244844 6.525156 6.664628 5.679847 19 H 6.199292 6.248437 6.507699 7.550837 6.192642 20 H 5.385487 5.084007 5.685427 6.910639 5.143793 21 H 3.371503 3.369002 4.730397 4.762522 2.632883 22 H 2.172973 2.487619 4.011494 3.281900 2.685637 23 H 2.185503 3.253096 4.606798 2.521926 2.735372 24 H 2.839136 4.326014 5.116244 3.095383 3.488946 25 H 4.176398 5.557022 6.545226 4.674125 2.793181 26 H 3.515152 4.974885 6.087482 3.629397 2.698676 27 H 1.098411 2.139267 2.767600 2.147626 4.139279 28 H 2.164983 1.100204 2.163314 2.783185 5.132407 29 H 2.158811 1.096713 2.151405 3.486054 4.594408 30 H 3.533864 2.175832 1.094784 4.135535 6.951590 31 H 2.842840 2.180270 1.096048 3.489276 6.379059 32 H 2.914768 2.193381 1.094432 2.876346 6.830269 33 H 2.194873 2.829360 2.828121 1.094076 5.888166 34 H 2.187855 3.510827 4.132631 1.094761 4.737598 35 H 2.183387 2.810186 3.501201 1.097219 5.190538 36 H 4.200969 4.768246 6.217382 5.299817 1.096392 37 H 4.185073 5.165649 6.607137 4.825057 1.098147 38 H 6.122723 6.983899 8.364525 7.023805 2.168199 39 H 5.544061 6.694336 7.937187 6.259987 2.193697 40 H 5.466887 6.308003 7.516804 6.550646 2.183300 16 17 18 19 20 16 C 0.000000 17 H 3.905114 0.000000 18 H 5.505590 2.437753 0.000000 19 H 6.158660 4.276685 2.503294 0.000000 20 H 5.470747 4.927242 4.309085 2.500001 0.000000 21 H 3.762030 4.644454 5.703199 5.271421 3.427319 22 H 4.172964 4.693248 6.272609 6.363342 4.860041 23 H 4.160611 4.562426 6.628375 7.312703 6.234293 24 H 4.116643 2.251980 4.585605 6.159748 6.166334 25 H 2.781773 2.142451 4.485914 6.094040 6.150535 26 H 3.375707 3.488711 5.899738 7.266498 6.861035 27 H 5.205106 3.195392 4.640939 5.408941 5.000354 28 H 6.590298 6.018727 7.269045 7.199345 5.784541 29 H 5.859941 4.999337 5.842534 5.490259 4.074928 30 H 8.225304 6.639008 7.156536 6.782729 5.765160 31 H 7.488717 5.222706 5.706090 5.780932 5.345950 32 H 8.131726 6.285500 7.220194 7.449461 6.744132 33 H 7.113523 5.278942 6.844713 7.757141 7.310013 34 H 5.871737 4.540130 6.582679 7.786625 7.349079 35 H 6.579622 5.799681 7.647056 8.378854 7.474179 36 H 2.138544 4.554702 6.055687 6.120024 4.665914 37 H 2.161282 4.591636 6.613742 7.253984 6.159494 38 H 1.094667 4.989213 6.467133 6.917886 6.032921 39 H 1.094062 3.745952 5.554718 6.619882 6.267057 40 H 1.093796 3.562028 4.735990 5.234003 4.721514 21 22 23 24 25 21 H 0.000000 22 H 1.725738 0.000000 23 H 3.260312 1.725882 0.000000 24 H 4.581792 3.807794 2.944614 0.000000 25 H 4.675586 4.343142 3.627232 1.765311 0.000000 26 H 4.548123 3.623527 2.332742 1.766841 1.763795 27 H 3.659238 2.884104 2.931653 2.406694 3.801273 28 H 3.607824 2.496584 3.233046 4.968887 6.143975 29 H 2.632321 2.345259 3.595776 4.618196 5.581735 30 H 5.074085 4.563291 5.404377 6.136053 7.480437 31 H 4.954501 4.450430 5.008652 4.891951 6.309908 32 H 5.550924 4.561650 4.814397 5.318651 6.898255 33 H 5.548803 4.189085 3.607195 3.693750 5.401113 34 H 5.167979 3.712205 2.513033 2.477457 4.047997 35 H 4.972703 3.326786 2.521620 3.947658 5.368466 36 H 1.929780 2.458619 3.104429 4.344755 3.818374 37 H 3.302525 2.867377 2.418134 3.703778 3.113754 38 H 4.236966 4.746000 4.797813 5.138424 3.792203 39 H 4.637769 4.777606 4.394052 3.839088 2.235876 40 H 3.741843 4.497997 4.763351 4.359640 3.057112 26 27 28 29 30 26 H 0.000000 27 H 3.586034 0.000000 28 H 5.298634 3.048273 0.000000 29 H 5.243276 2.493858 1.755217 0.000000 30 H 7.044938 3.752915 2.515943 2.459484 0.000000 31 H 6.125330 2.569154 3.081928 2.534056 1.767150 32 H 6.258274 3.188035 2.521381 3.078784 1.763462 33 H 4.529838 2.486756 3.164367 3.840727 3.844705 34 H 2.908948 2.518908 3.783577 4.323225 5.171739 35 H 4.068880 3.069075 2.590047 3.779251 4.342645 36 H 3.688771 4.471533 4.925367 4.307138 6.744048 37 H 2.433902 4.545322 5.239795 5.065190 7.318094 38 H 4.186370 6.168757 7.232414 6.573702 8.993037 39 H 3.009074 5.402566 7.100421 6.467105 8.725842 40 H 4.039526 5.230790 6.805236 5.808969 8.156246 31 32 33 34 35 31 H 0.000000 32 H 1.769133 0.000000 33 H 3.083782 2.287723 0.000000 34 H 4.323645 3.881102 1.764549 0.000000 35 H 4.125165 3.137257 1.769363 1.767642 0.000000 36 H 6.406925 6.875149 6.267309 5.335682 5.475230 37 H 6.839043 7.025374 5.879678 4.559528 4.929476 38 H 8.394767 8.972731 7.999581 6.729365 7.297532 39 H 7.834126 8.434695 7.158347 5.762410 6.711319 40 H 7.346952 8.212639 7.386709 6.314386 7.056735 36 37 38 39 40 36 H 0.000000 37 H 1.748598 0.000000 38 H 2.426701 2.504548 0.000000 39 H 3.067678 2.515587 1.762298 0.000000 40 H 2.530791 3.080566 1.768067 1.769234 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 -0.948103 -0.104712 0.235845 2 6 0 -1.411869 -0.539012 1.490495 3 6 0 -2.024594 -1.775239 1.689986 4 6 0 -2.198258 -2.637636 0.609525 5 6 0 -1.748492 -2.252364 -0.647121 6 6 0 -1.131419 -1.010988 -0.836738 7 8 0 -0.735651 -0.772221 -2.129996 8 6 0 -0.307777 1.293665 0.054839 9 6 0 1.148144 1.209445 -0.519104 10 6 0 -0.207770 2.051166 1.396550 11 6 0 2.138195 0.268002 0.224483 12 6 0 2.707265 -0.797045 -0.738787 13 6 0 3.549427 -1.889271 -0.072654 14 6 0 3.253405 1.068507 0.917678 15 6 0 -1.161743 2.164862 -0.924137 16 6 0 -2.612679 2.426365 -0.505669 17 1 0 -1.294504 0.110416 2.348926 18 1 0 -2.363096 -2.055066 2.682748 19 1 0 -2.675185 -3.604382 0.741435 20 1 0 -1.857364 -2.897567 -1.512802 21 1 0 -0.224533 0.043239 -2.170101 22 1 0 1.132246 0.933530 -1.582987 23 1 0 1.543401 2.233152 -0.524403 24 1 0 0.435778 1.532241 2.112384 25 1 0 -1.182025 2.195345 1.868803 26 1 0 0.222564 3.042128 1.219912 27 1 0 1.576757 -0.271063 0.999534 28 1 0 3.306648 -0.291058 -1.510256 29 1 0 1.870285 -1.269975 -1.266596 30 1 0 3.858464 -2.642206 -0.804869 31 1 0 2.979611 -2.403781 0.709592 32 1 0 4.458629 -1.488503 0.386169 33 1 0 3.908286 0.425042 1.512731 34 1 0 2.839519 1.826972 1.589936 35 1 0 3.877213 1.587447 0.179129 36 1 0 -1.179429 1.701065 -1.917443 37 1 0 -0.641684 3.123308 -1.053931 38 1 0 -3.132350 2.994636 -1.283683 39 1 0 -2.677737 3.007638 0.418919 40 1 0 -3.158665 1.490744 -0.354340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941410 0.4388318 0.3409420 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 1181.2262292090 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) = -661.312203793 A.U. after 6 cycles Convg = 0.7539D-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 0.000002495 0.000003058 0.000005923 2 6 0.000000113 -0.000005471 -0.000001610 3 6 0.000007818 -0.000000616 0.000000432 4 6 0.000000478 -0.000001545 0.000003277 5 6 -0.000003263 -0.000005686 -0.000000078 6 6 0.000004178 -0.000010111 0.000001293 7 8 -0.000003361 0.000002776 0.000005709 8 6 -0.000007726 0.000005865 -0.000002563 9 6 -0.000012118 -0.000000738 0.000005642 10 6 0.000001398 0.000004027 -0.000007317 11 6 0.000000036 0.000003570 -0.000005866 12 6 -0.000004348 -0.000007538 0.000001895 13 6 0.000002325 -0.000003866 0.000000241 14 6 0.000000219 0.000005797 -0.000000167 15 6 -0.000004286 -0.000000660 0.000000559 16 6 -0.000007185 0.000004998 -0.000001231 17 1 0.000003532 0.000001083 -0.000002985 18 1 0.000005146 -0.000002243 -0.000001088 19 1 0.000004041 -0.000006452 0.000001404 20 1 -0.000000009 -0.000005352 0.000003563 21 1 -0.000005255 -0.000002415 -0.000000033 22 1 0.000003381 0.000004179 0.000001408 23 1 0.000001985 -0.000002764 -0.000000845 24 1 0.000002475 0.000003411 -0.000003902 25 1 0.000000413 0.000004071 -0.000003135 26 1 -0.000000289 0.000005093 -0.000002838 27 1 0.000010188 -0.000002367 -0.000000548 28 1 0.000000632 -0.000002606 0.000002706 29 1 0.000000531 -0.000001037 0.000002006 30 1 0.000002470 -0.000006478 0.000002500 31 1 0.000004773 -0.000004715 0.000001362 32 1 0.000003770 -0.000002709 0.000000250 33 1 0.000002463 0.000002325 -0.000001312 34 1 0.000002127 0.000002090 -0.000000878 35 1 0.000001965 0.000002264 -0.000003318 36 1 -0.000003438 0.000004794 0.000000553 37 1 -0.000005231 0.000005192 -0.000000051 38 1 -0.000005699 0.000003372 -0.000000247 39 1 -0.000003421 0.000005264 -0.000000167 40 1 -0.000003323 0.000002143 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012118 RMS 0.000003888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005654 RMS 0.000001542 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 3 2 5 4 6 7 8 9 10 11 13 12 15 16 17 18 14 Trust test=-2.74D+00 RLast= 4.72D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00142 0.00201 0.00272 0.00325 0.00404 Eigenvalues --- 0.00450 0.00484 0.00620 0.00999 0.01274 Eigenvalues --- 0.01451 0.02064 0.02164 0.02179 0.02213 Eigenvalues --- 0.02223 0.02240 0.02260 0.03123 0.03379 Eigenvalues --- 0.03443 0.03531 0.03985 0.04584 0.04732 Eigenvalues --- 0.04770 0.04881 0.05157 0.05273 0.05417 Eigenvalues --- 0.05427 0.05451 0.05532 0.05589 0.05618 Eigenvalues --- 0.05654 0.05716 0.06600 0.06983 0.08775 Eigenvalues --- 0.09106 0.09151 0.12513 0.12820 0.13374 Eigenvalues --- 0.15276 0.15718 0.15839 0.15958 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16004 0.16018 0.16036 0.16045 0.16075 Eigenvalues --- 0.16084 0.16335 0.16770 0.17621 0.18880 Eigenvalues --- 0.20181 0.21779 0.22220 0.22729 0.23085 Eigenvalues --- 0.23496 0.24726 0.25660 0.27708 0.28041 Eigenvalues --- 0.28976 0.29224 0.29686 0.29795 0.30057 Eigenvalues --- 0.31797 0.33083 0.33724 0.33828 0.33917 Eigenvalues --- 0.34039 0.34108 0.34197 0.34276 0.34355 Eigenvalues --- 0.34371 0.34433 0.34463 0.34472 0.34481 Eigenvalues --- 0.34492 0.34530 0.34577 0.34633 0.34815 Eigenvalues --- 0.35293 0.35446 0.35475 0.35617 0.35916 Eigenvalues --- 0.38962 0.44086 0.45332 0.46392 0.47166 Eigenvalues --- 0.47598 0.48506 0.53726 0.584661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.04408409D-07. Quartic linear search produced a step of -0.84242. Iteration 1 RMS(Cart)= 0.00114714 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.00000 -0.00001 0.00000 -0.00001 2.65762 R2 2.67607 0.00000 0.00001 0.00003 0.00004 2.67611 R3 2.92648 0.00000 0.00000 0.00003 0.00002 2.92650 R4 2.63445 0.00000 0.00001 0.00001 0.00001 2.63446 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63296 0.00000 -0.00001 -0.00001 -0.00001 2.63294 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00000 0.00000 0.00001 2.62522 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 0.00000 0.00000 0.00000 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59530 0.00000 -0.00003 -0.00001 -0.00005 2.59525 R13 1.82025 0.00000 0.00000 0.00000 -0.00001 1.82025 R14 2.96164 0.00000 -0.00002 -0.00001 -0.00003 2.96161 R15 2.91778 0.00000 -0.00001 -0.00001 -0.00003 2.91775 R16 2.95586 0.00000 0.00000 0.00000 0.00000 2.95586 R17 2.93938 0.00000 0.00003 0.00000 0.00003 2.93941 R18 2.07718 0.00000 -0.00002 -0.00002 -0.00004 2.07714 R19 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R20 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R21 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R22 2.06871 0.00000 0.00000 0.00000 0.00001 2.06871 R23 2.91903 0.00000 -0.00002 0.00001 -0.00001 2.91902 R24 2.90614 0.00000 0.00000 0.00001 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89439 0.00000 0.00000 0.00000 0.00000 2.89439 R27 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 R28 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00000 0.00001 2.07124 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00000 0.00000 2.06751 R33 2.06880 0.00000 0.00000 -0.00002 -0.00002 2.06878 R34 2.07344 0.00000 0.00000 0.00000 0.00000 2.07345 R35 2.89610 0.00000 0.00001 0.00001 0.00002 2.89612 R36 2.07188 0.00000 0.00001 0.00000 0.00001 2.07189 R37 2.07520 0.00000 -0.00001 0.00000 -0.00001 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 A1 2.02127 0.00000 0.00001 0.00000 0.00001 2.02127 A2 2.11703 0.00000 -0.00001 -0.00003 -0.00004 2.11699 A3 2.14466 0.00000 0.00000 0.00004 0.00004 2.14470 A4 2.14890 0.00000 0.00001 0.00002 0.00002 2.14893 A5 2.07866 0.00000 -0.00001 -0.00001 -0.00002 2.07865 A6 2.05562 0.00000 0.00000 -0.00001 -0.00001 2.05561 A7 2.08597 0.00000 -0.00002 -0.00001 -0.00002 2.08595 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10686 0.00000 0.00002 0.00001 0.00002 2.10688 A10 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A11 2.10775 0.00000 0.00001 0.00001 0.00002 2.10777 A12 2.09315 0.00000 -0.00002 0.00000 -0.00002 2.09313 A13 2.10764 0.00000 0.00002 0.00002 0.00003 2.10767 A14 2.12264 0.00000 -0.00002 -0.00001 -0.00003 2.12261 A15 2.05291 0.00000 0.00000 -0.00001 0.00000 2.05290 A16 2.12027 0.00000 -0.00003 -0.00002 -0.00005 2.12022 A17 2.17082 0.00000 0.00003 0.00005 0.00007 2.17089 A18 1.99210 0.00000 0.00000 -0.00003 -0.00003 1.99207 A19 1.91697 0.00000 0.00004 0.00003 0.00006 1.91703 A20 1.95886 0.00000 -0.00005 -0.00007 -0.00012 1.95874 A21 1.94789 0.00000 0.00003 0.00001 0.00004 1.94793 A22 1.92874 0.00000 0.00005 -0.00003 0.00002 1.92875 A23 1.85920 0.00000 0.00001 0.00009 0.00010 1.85931 A24 1.88379 0.00000 0.00003 -0.00003 0.00000 1.88379 A25 1.88176 0.00000 -0.00007 0.00003 -0.00004 1.88172 A26 2.03617 -0.00001 -0.00005 0.00004 -0.00002 2.03615 A27 1.93318 0.00000 0.00001 -0.00012 -0.00010 1.93307 A28 1.86110 0.00000 0.00000 0.00012 0.00012 1.86122 A29 1.89650 0.00000 -0.00004 -0.00011 -0.00015 1.89634 A30 1.91524 0.00000 0.00000 0.00005 0.00005 1.91529 A31 1.80771 0.00000 0.00010 0.00003 0.00013 1.80784 A32 1.95426 0.00000 0.00002 0.00000 0.00002 1.95428 A33 1.96352 0.00000 -0.00001 -0.00002 -0.00002 1.96350 A34 1.90642 0.00000 -0.00002 0.00000 -0.00002 1.90640 A35 1.88025 0.00000 0.00002 0.00000 0.00001 1.88026 A36 1.87952 0.00000 0.00000 0.00002 0.00002 1.87954 A37 1.87645 0.00000 -0.00001 0.00000 -0.00001 1.87643 A38 1.93231 0.00000 -0.00004 -0.00010 -0.00015 1.93216 A39 1.94121 0.00000 0.00000 0.00009 0.00008 1.94129 A40 1.88496 0.00000 -0.00001 0.00001 0.00000 1.88495 A41 1.95286 0.00000 0.00006 -0.00003 0.00003 1.95289 A42 1.86497 0.00000 0.00000 -0.00003 -0.00003 1.86494 A43 1.88395 0.00000 0.00000 0.00006 0.00007 1.88402 A44 2.00759 0.00000 0.00002 0.00001 0.00003 2.00762 A45 1.89745 0.00000 0.00001 0.00003 0.00003 1.89749 A46 1.89261 0.00000 -0.00003 -0.00005 -0.00008 1.89253 A47 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A48 1.89803 0.00000 0.00001 0.00000 0.00001 1.89804 A49 1.85108 0.00000 -0.00001 0.00001 0.00000 1.85108 A50 1.93346 0.00000 -0.00001 0.00000 -0.00001 1.93346 A51 1.93831 0.00000 0.00000 0.00000 0.00001 1.93831 A52 1.95841 0.00000 0.00001 0.00000 0.00001 1.95842 A53 1.87679 0.00000 -0.00001 0.00000 -0.00001 1.87679 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88030 0.00000 0.00000 0.00000 0.00000 1.88029 A56 1.95312 0.00000 0.00002 -0.00003 -0.00001 1.95311 A57 1.94257 0.00000 -0.00003 0.00005 0.00002 1.94259 A58 1.93378 0.00000 0.00001 -0.00003 -0.00002 1.93376 A59 1.87526 0.00000 0.00000 0.00002 0.00002 1.87528 A60 1.87963 0.00000 0.00000 -0.00001 -0.00001 1.87963 A61 1.87612 0.00000 0.00000 0.00000 -0.00001 1.87611 A62 2.02753 0.00000 -0.00002 0.00001 -0.00001 2.02752 A63 1.91795 0.00000 0.00006 -0.00004 0.00003 1.91798 A64 1.87710 0.00000 -0.00001 0.00003 0.00002 1.87712 A65 1.87999 0.00000 0.00002 -0.00002 0.00000 1.87999 A66 1.90891 0.00000 -0.00003 0.00000 -0.00003 1.90888 A67 1.84394 0.00000 -0.00002 0.00002 0.00000 1.84394 A68 1.92193 0.00000 0.00001 0.00000 0.00000 1.92193 A69 1.95812 0.00000 -0.00001 0.00001 0.00000 1.95812 A70 1.94379 0.00000 0.00000 0.00000 0.00000 1.94378 A71 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A72 1.88117 0.00000 0.00000 -0.00001 -0.00002 1.88115 A73 1.88374 0.00000 0.00001 0.00001 0.00002 1.88376 D1 -0.00712 0.00000 -0.00002 0.00002 0.00000 -0.00712 D2 3.13678 0.00000 -0.00005 0.00000 -0.00004 3.13673 D3 3.11234 0.00000 0.00016 0.00011 0.00027 3.11261 D4 -0.02695 0.00000 0.00013 0.00010 0.00023 -0.02672 D5 0.01004 0.00000 -0.00001 -0.00005 -0.00006 0.00999 D6 -3.13171 0.00000 0.00013 -0.00005 0.00008 -3.13163 D7 -3.10903 0.00000 -0.00019 -0.00015 -0.00033 -3.10936 D8 0.03241 0.00000 -0.00005 -0.00014 -0.00020 0.03221 D9 2.13042 0.00000 -0.00035 0.00024 -0.00011 2.13032 D10 0.04479 0.00000 -0.00035 0.00016 -0.00019 0.04461 D11 -2.04904 0.00000 -0.00031 0.00014 -0.00017 -2.04921 D12 -1.03490 0.00000 -0.00016 0.00034 0.00019 -1.03471 D13 -3.12053 0.00000 -0.00016 0.00026 0.00011 -3.12042 D14 1.06882 0.00000 -0.00012 0.00024 0.00012 1.06894 D15 -0.00154 0.00000 0.00003 0.00003 0.00006 -0.00148 D16 -3.14064 0.00000 0.00000 0.00001 0.00000 -3.14063 D17 3.13778 0.00000 0.00006 0.00005 0.00010 3.13788 D18 -0.00132 0.00000 0.00003 0.00002 0.00005 -0.00127 D19 0.00756 0.00000 -0.00001 -0.00004 -0.00006 0.00750 D20 -3.13893 0.00000 -0.00004 -0.00003 -0.00007 -3.13900 D21 -3.13655 0.00000 0.00002 -0.00002 0.00000 -3.13655 D22 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D23 -0.00464 0.00000 -0.00001 0.00001 0.00000 -0.00464 D24 3.13314 0.00000 0.00000 0.00003 0.00003 3.13317 D25 -3.14137 0.00000 0.00002 -0.00001 0.00001 -3.14136 D26 -0.00359 0.00000 0.00002 0.00001 0.00004 -0.00355 D27 -0.00448 0.00000 0.00002 0.00004 0.00006 -0.00443 D28 3.13725 0.00000 -0.00010 0.00004 -0.00007 3.13719 D29 3.14077 0.00000 0.00001 0.00002 0.00003 3.14081 D30 -0.00068 0.00000 -0.00011 0.00002 -0.00009 -0.00077 D31 0.12258 0.00000 -0.00098 -0.00041 -0.00138 0.12120 D32 -3.01916 0.00000 -0.00085 -0.00040 -0.00126 -3.02041 D33 -0.90795 0.00000 -0.00026 -0.00029 -0.00055 -0.90851 D34 1.27337 0.00000 -0.00035 -0.00052 -0.00087 1.27249 D35 -3.05439 0.00000 -0.00022 -0.00048 -0.00071 -3.05509 D36 1.22879 0.00000 -0.00025 -0.00026 -0.00051 1.22828 D37 -2.87308 0.00000 -0.00034 -0.00049 -0.00082 -2.87390 D38 -0.91765 0.00000 -0.00021 -0.00044 -0.00066 -0.91831 D39 -3.03748 0.00000 -0.00030 -0.00019 -0.00050 -3.03798 D40 -0.85616 0.00000 -0.00039 -0.00042 -0.00082 -0.85698 D41 1.09927 0.00000 -0.00027 -0.00038 -0.00065 1.09862 D42 1.08912 0.00000 0.00059 -0.00031 0.00029 1.08940 D43 -1.03154 0.00000 0.00056 -0.00029 0.00027 -1.03127 D44 -3.11379 0.00000 0.00059 -0.00028 0.00031 -3.11348 D45 -1.05452 0.00000 0.00063 -0.00029 0.00034 -1.05418 D46 3.10802 0.00000 0.00060 -0.00028 0.00032 3.10834 D47 1.02576 0.00000 0.00063 -0.00026 0.00037 1.02613 D48 -3.07280 0.00000 0.00062 -0.00032 0.00030 -3.07250 D49 1.08973 0.00000 0.00059 -0.00030 0.00029 1.09002 D50 -0.99252 0.00000 0.00062 -0.00029 0.00033 -0.99219 D51 1.04239 0.00000 -0.00009 0.00061 0.00052 1.04290 D52 -1.09688 0.00000 -0.00015 0.00065 0.00050 -1.09637 D53 -3.09595 0.00000 -0.00015 0.00063 0.00048 -3.09547 D54 -3.09280 0.00000 -0.00010 0.00049 0.00038 -3.09242 D55 1.05112 0.00000 -0.00016 0.00053 0.00037 1.05149 D56 -0.94796 0.00000 -0.00016 0.00051 0.00035 -0.94761 D57 -1.09074 0.00000 -0.00011 0.00059 0.00048 -1.09026 D58 3.05318 0.00000 -0.00016 0.00064 0.00047 3.05365 D59 1.05411 0.00000 -0.00017 0.00062 0.00045 1.05456 D60 2.13777 0.00000 -0.00050 0.00186 0.00135 2.13913 D61 -1.96269 0.00000 -0.00047 0.00181 0.00134 -1.96135 D62 0.10156 0.00000 -0.00047 0.00194 0.00147 0.10302 D63 -0.06197 0.00000 -0.00044 0.00209 0.00164 -0.06032 D64 2.12076 0.00001 -0.00041 0.00204 0.00163 2.12239 D65 -2.09819 0.00000 -0.00041 0.00217 0.00176 -2.09643 D66 -2.02726 0.00000 -0.00054 0.00209 0.00154 -2.02571 D67 0.15547 0.00000 -0.00051 0.00204 0.00153 0.15700 D68 2.21971 0.00000 -0.00051 0.00217 0.00166 2.22137 D69 -3.00696 0.00000 -0.00020 -0.00076 -0.00095 -3.00791 D70 1.12710 0.00000 -0.00022 -0.00079 -0.00101 1.12609 D71 -0.87806 0.00000 -0.00019 -0.00079 -0.00098 -0.87904 D72 1.10011 0.00000 -0.00020 -0.00077 -0.00097 1.09914 D73 -1.04902 0.00000 -0.00022 -0.00080 -0.00102 -1.05005 D74 -3.05418 0.00000 -0.00020 -0.00080 -0.00100 -3.05518 D75 -0.95843 0.00000 -0.00024 -0.00082 -0.00105 -0.95948 D76 -3.10756 0.00000 -0.00025 -0.00085 -0.00110 -3.10867 D77 1.17046 0.00000 -0.00023 -0.00085 -0.00108 1.16939 D78 3.05880 0.00000 -0.00019 -0.00085 -0.00104 3.05776 D79 0.96027 0.00000 -0.00018 -0.00089 -0.00108 0.95919 D80 -1.12632 0.00000 -0.00017 -0.00090 -0.00107 -1.12739 D81 -1.05321 0.00000 -0.00021 -0.00094 -0.00115 -1.05437 D82 3.13143 0.00000 -0.00020 -0.00098 -0.00119 3.13025 D83 1.04484 0.00000 -0.00019 -0.00099 -0.00118 1.04367 D84 0.99396 0.00000 -0.00018 -0.00095 -0.00113 0.99283 D85 -1.10458 0.00000 -0.00017 -0.00099 -0.00116 -1.10574 D86 3.09201 0.00000 -0.00015 -0.00100 -0.00115 3.09086 D87 3.07309 0.00000 -0.00026 -0.00016 -0.00041 3.07268 D88 0.98867 0.00000 -0.00025 -0.00016 -0.00040 0.98826 D89 -1.11699 0.00000 -0.00025 -0.00016 -0.00041 -1.11740 D90 -1.06803 0.00000 -0.00023 -0.00011 -0.00035 -1.06837 D91 3.13073 0.00000 -0.00022 -0.00011 -0.00034 3.13039 D92 1.02508 0.00000 -0.00023 -0.00011 -0.00034 1.02473 D93 0.94713 0.00000 -0.00024 -0.00010 -0.00034 0.94679 D94 -1.13730 0.00000 -0.00023 -0.00010 -0.00033 -1.13763 D95 3.04023 0.00000 -0.00023 -0.00010 -0.00033 3.03990 D96 -3.08643 0.00000 0.00078 0.00098 0.00176 -3.08467 D97 1.11322 0.00000 0.00078 0.00098 0.00175 1.11497 D98 -1.00053 0.00000 0.00078 0.00096 0.00173 -0.99880 D99 -0.92736 0.00000 0.00086 0.00092 0.00178 -0.92558 D100 -3.01090 0.00000 0.00086 0.00092 0.00178 -3.00912 D101 1.15853 0.00000 0.00086 0.00090 0.00176 1.16029 D102 1.06864 0.00000 0.00083 0.00094 0.00176 1.07040 D103 -1.01490 0.00000 0.00082 0.00094 0.00176 -1.01314 D104 -3.12865 0.00000 0.00082 0.00092 0.00174 -3.12691 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004788 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.123689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005980 0.017080 0.009600 2 6 0 0.003303 1.423356 0.023766 3 6 0 1.169385 2.187361 0.031259 4 6 0 2.408042 1.549417 0.026412 5 6 0 2.457877 0.161269 0.005089 6 6 0 1.281977 -0.596947 -0.005882 7 8 0 1.489211 -1.954313 -0.032342 8 6 0 -1.315245 -0.790209 0.040045 9 6 0 -1.455811 -1.744028 -1.195524 10 6 0 -2.549134 0.137756 0.021284 11 6 0 -1.262782 -1.101479 -2.598861 12 6 0 -0.129511 -1.810403 -3.372909 13 6 0 0.269766 -1.143194 -4.692508 14 6 0 -2.579989 -1.091168 -3.392517 15 6 0 -1.393592 -1.664442 1.334735 16 6 0 -1.342770 -0.906801 2.665952 17 1 0 -0.943829 1.948064 0.031354 18 1 0 1.103769 3.270882 0.043089 19 1 0 3.329214 2.124600 0.034500 20 1 0 3.401768 -0.373957 -0.007151 21 1 0 0.649088 -2.411051 -0.148111 22 1 0 -0.774546 -2.601851 -1.104932 23 1 0 -2.452514 -2.198464 -1.129909 24 1 0 -2.599162 0.733507 -0.894369 25 1 0 -2.566443 0.827328 0.868148 26 1 0 -3.458162 -0.470042 0.072770 27 1 0 -0.946460 -0.059553 -2.454504 28 1 0 -0.430194 -2.851247 -3.564434 29 1 0 0.752914 -1.864067 -2.723873 30 1 0 1.121275 -1.659910 -5.146922 31 1 0 0.563809 -0.099454 -4.532897 32 1 0 -0.544654 -1.152013 -5.423553 33 1 0 -2.477280 -0.566499 -4.347073 34 1 0 -3.379008 -0.596871 -2.830624 35 1 0 -2.912764 -2.114183 -3.608379 36 1 0 -0.580356 -2.399780 1.338113 37 1 0 -2.321618 -2.249322 1.283721 38 1 0 -1.345981 -1.613628 3.501825 39 1 0 -2.203632 -0.244576 2.797668 40 1 0 -0.436044 -0.300167 2.744944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406350 0.000000 3 C 2.462539 1.394097 0.000000 4 C 2.849252 2.408042 1.393294 0.000000 5 C 2.456137 2.760099 2.401238 1.389205 0.000000 6 C 1.416135 2.391132 2.786831 2.424034 1.399197 7 O 2.467413 3.690491 4.154492 3.622682 2.327102 8 C 1.548638 2.576568 3.878065 4.397374 3.891399 9 C 2.586631 3.694321 4.883899 5.221999 4.515372 10 C 2.557989 2.857921 4.245982 5.154261 5.007093 11 C 3.108859 3.854340 4.863069 5.233952 4.713639 12 C 3.847002 4.691721 5.409031 5.411372 4.689663 13 C 4.850324 5.376005 5.849435 5.838714 5.343863 14 C 4.414731 4.966610 6.043906 6.598652 6.204226 15 C 2.557792 3.633793 4.806692 5.147137 4.464862 16 C 3.119116 3.771298 4.777694 5.202765 4.760870 17 H 2.152048 1.082790 2.126719 3.375497 3.842516 18 H 3.434165 2.150523 1.085570 2.159826 3.391864 19 H 3.935244 3.399051 2.160744 1.086029 2.148199 20 H 3.418269 3.844588 3.397847 2.165176 1.085149 21 H 2.516800 3.892205 4.631229 4.337013 3.148336 22 H 2.951306 4.252212 5.292103 5.351806 4.394945 23 H 3.500187 4.525437 5.805336 6.245694 5.564935 24 H 2.849069 2.844590 4.143963 5.156127 5.168184 25 H 2.830365 2.769806 4.062817 5.096610 5.141235 26 H 3.498794 3.945770 5.336450 6.204250 5.950013 27 H 2.642882 3.040212 3.962883 4.471734 4.205695 28 H 4.603398 5.597798 6.393375 6.349457 5.491603 29 H 3.401250 4.349550 4.917141 4.685657 3.802120 30 H 5.535874 6.123104 6.451153 6.222454 5.625514 31 H 4.578104 4.836972 5.140794 5.187221 4.924305 32 H 5.584723 6.050295 6.621505 6.761527 6.341140 33 H 5.048540 5.405281 6.328642 6.889909 6.620177 34 H 4.461160 4.865068 6.052289 6.801408 6.533396 35 H 5.113817 5.848941 6.958031 7.412465 6.861386 36 H 2.819565 4.084671 5.080484 5.123206 4.191275 37 H 3.489653 4.525628 5.782726 6.195234 5.503583 38 H 4.084438 4.810481 5.728822 6.014652 5.463219 39 H 3.567095 3.917536 4.994454 5.671491 5.449117 40 H 2.788931 3.250902 4.016128 4.347436 4.011796 6 7 8 9 10 6 C 0.000000 7 O 1.373350 0.000000 8 C 2.604808 3.037327 0.000000 9 C 3.197895 3.173385 1.567214 0.000000 10 C 3.901018 4.548391 1.544005 2.493409 0.000000 11 C 3.667955 3.858473 2.657719 1.555470 3.171051 12 C 3.847291 3.714884 3.754334 2.550390 4.601136 13 C 4.825704 4.884886 5.003391 3.945570 5.639758 14 C 5.160265 5.347353 3.670509 2.552798 3.628394 15 C 3.177337 3.203667 1.564175 2.532275 2.511642 16 C 3.758192 4.049468 2.628638 3.952812 3.088799 17 H 3.381225 4.599162 2.763361 3.924143 2.419571 18 H 3.872242 5.239935 4.726954 5.764975 4.812552 19 H 3.405823 4.475222 5.483352 6.275007 6.205055 20 H 2.131487 2.481135 4.735579 5.185113 5.972930 21 H 1.926591 0.963234 2.553652 2.443890 4.093133 22 H 3.075198 2.587345 2.210289 1.099176 3.452965 23 H 4.216007 4.098958 2.155308 1.097375 2.606243 24 H 4.197947 4.968125 2.200746 2.745201 1.093546 25 H 4.195572 4.999674 2.206281 3.479097 1.092240 26 H 4.742490 5.166296 2.166950 2.690915 1.094715 27 H 3.354172 3.922943 2.625383 2.163776 2.955845 28 H 4.547163 4.118772 4.245405 2.808836 5.126541 29 H 3.045156 2.791884 3.615204 2.688629 4.737795 30 H 5.252238 5.136241 5.796347 4.718262 6.588920 31 H 4.610545 4.954984 4.991972 4.233385 5.521526 32 H 5.744200 5.817684 5.529523 4.365424 5.943711 33 H 5.742725 6.022956 4.543917 3.515998 4.425346 34 H 5.450133 5.776901 3.540796 2.772761 3.059697 35 H 5.733746 5.673710 4.197138 2.842814 4.286946 36 H 2.919728 2.521844 2.194484 2.759664 3.471197 37 H 4.168851 4.042459 2.165301 2.674247 2.709917 38 H 4.499312 4.543646 3.558494 4.700442 4.077877 39 H 4.487041 4.956738 2.948123 4.330493 2.823801 40 H 3.256796 3.762463 2.886107 4.318790 3.474946 11 12 13 14 15 11 C 0.000000 12 C 1.544678 0.000000 13 C 2.594957 1.531643 0.000000 14 C 1.537865 2.553924 3.132697 0.000000 15 C 3.975829 4.876589 6.274243 4.907452 0.000000 16 C 5.269019 6.225459 7.536783 6.186255 1.532561 17 H 4.039737 5.135971 5.774388 4.861773 3.866690 18 H 5.630098 6.245757 6.527289 6.663403 5.680016 19 H 6.199081 6.249597 6.510246 7.550118 6.192927 20 H 5.385562 5.085434 5.688034 6.910608 5.144073 21 H 3.372893 3.371397 4.733170 4.763948 2.632261 22 H 2.172859 2.487203 4.011106 3.282503 2.685876 23 H 2.185557 3.252382 4.606139 2.522251 2.735135 24 H 2.838728 4.325948 5.116505 3.093630 3.488905 25 H 4.176120 5.557233 6.545833 4.672695 2.793242 26 H 3.515113 4.974857 6.087566 3.628388 2.698444 27 H 1.098412 2.139241 2.768059 2.147677 4.139315 28 H 2.165000 1.100204 2.163317 2.783712 5.132105 29 H 2.158749 1.096723 2.151421 3.486072 4.595611 30 H 3.533863 2.175829 1.094785 4.135307 6.952442 31 H 2.842707 2.180278 1.096052 3.488184 6.380416 32 H 2.914986 2.193391 1.094434 2.876004 6.830647 33 H 2.194870 2.829897 2.828103 1.094077 5.887513 34 H 2.187865 3.510835 4.132630 1.094753 4.736222 35 H 2.183377 2.809667 3.499522 1.097222 5.190812 36 H 4.201316 4.769104 6.218529 5.299986 1.096397 37 H 4.184869 5.165481 6.607126 4.824446 1.098144 38 H 6.122711 6.984303 8.365347 7.023367 2.168208 39 H 5.544548 6.695507 7.939014 6.259133 2.193709 40 H 5.466429 6.308954 7.518281 6.549092 2.183308 16 17 18 19 20 16 C 0.000000 17 H 3.905191 0.000000 18 H 5.506178 2.437753 0.000000 19 H 6.159656 4.276690 2.503326 0.000000 20 H 5.471750 4.927218 4.309080 2.499957 0.000000 21 H 3.761545 4.644511 5.703302 5.271485 3.427370 22 H 4.173205 4.692710 6.271763 6.362271 4.859036 23 H 4.160347 4.562714 6.628485 7.312531 6.233941 24 H 4.116432 2.252164 4.585717 6.159837 6.166425 25 H 2.781488 2.142231 4.485770 6.093986 6.150510 26 H 3.374942 3.488671 5.899712 7.266506 6.861069 27 H 5.205185 3.195312 4.640388 5.408054 4.999547 28 H 6.590249 6.018879 7.269644 7.200315 5.785772 29 H 5.861609 5.000255 5.843533 5.491394 4.076448 30 H 8.226767 6.640532 7.158857 6.785620 5.768151 31 H 7.490679 5.224718 5.708797 5.784029 5.348994 32 H 8.132479 6.286957 7.222428 7.452073 6.746631 33 H 7.112345 5.276848 6.842729 7.756003 7.309939 34 H 5.869810 4.538470 6.581263 7.785601 7.348510 35 H 6.579505 5.798811 7.646220 8.378552 7.474660 36 H 2.138555 4.554501 6.055557 6.119980 4.665941 37 H 2.161266 4.591816 6.614007 7.254216 6.159586 38 H 1.094668 4.989143 6.467036 6.917669 6.032480 39 H 1.094064 3.747969 5.557432 6.622725 6.269311 40 H 1.093799 3.560332 4.735339 5.234804 4.723164 21 22 23 24 25 21 H 0.000000 22 H 1.725876 0.000000 23 H 3.260223 1.725955 0.000000 24 H 4.582170 3.807646 2.945070 0.000000 25 H 4.675417 4.343179 3.627758 1.765315 0.000000 26 H 4.548166 3.624002 2.333497 1.766852 1.763790 27 H 3.659886 2.883431 2.932182 2.407154 3.801436 28 H 3.609694 2.495982 3.231535 4.968313 6.143554 29 H 2.635246 2.344873 3.595457 4.618538 5.582504 30 H 5.076937 4.562792 5.403555 6.136311 7.481088 31 H 4.957530 4.450183 5.008430 4.892555 6.310997 32 H 5.553422 4.561290 4.813562 5.318806 6.898618 33 H 5.550481 4.189682 3.607502 3.691347 5.399004 34 H 5.168431 3.712300 2.513150 2.475308 4.045926 35 H 4.974774 3.328218 2.522250 3.946332 5.367655 36 H 1.928865 2.459067 3.104293 4.344771 3.818329 37 H 3.301726 2.867643 2.417711 3.703832 3.114227 38 H 4.235353 4.746086 4.797854 5.138679 3.792630 39 H 4.637806 4.778004 4.393800 3.839820 2.236885 40 H 3.742073 4.498208 4.762789 4.357999 3.054866 26 27 28 29 30 26 H 0.000000 27 H 3.586678 0.000000 28 H 5.297923 3.048284 0.000000 29 H 5.243823 2.493332 1.755224 0.000000 30 H 7.045014 3.753104 2.516070 2.459377 0.000000 31 H 6.125827 2.569479 3.081936 2.534203 1.767150 32 H 6.258050 3.189071 2.521274 3.078795 1.763464 33 H 4.528405 2.486409 3.165938 3.840914 3.845115 34 H 2.907241 2.519418 3.783674 4.323188 5.171831 35 H 4.068356 3.069086 2.590048 3.779167 4.341307 36 H 3.688733 4.471536 4.925580 4.308634 6.745267 37 H 2.433921 4.545379 5.238741 5.065766 7.318066 38 H 4.186587 6.168680 7.232039 6.574754 8.993904 39 H 3.008280 5.403704 7.100434 6.469260 8.727811 40 H 4.037644 5.229978 6.805608 5.810969 8.158167 31 32 33 34 35 31 H 0.000000 32 H 1.769135 0.000000 33 H 3.082351 2.288380 0.000000 34 H 4.323304 3.881369 1.764555 0.000000 35 H 4.123158 3.135056 1.769362 1.767632 0.000000 36 H 6.408539 6.875924 6.267422 5.334913 5.476264 37 H 6.839639 7.024900 5.878943 4.558124 4.929539 38 H 8.396235 8.973159 7.998845 6.728068 7.297969 39 H 7.836898 8.435883 7.157223 5.760493 6.710867 40 H 7.348942 8.213512 7.384733 6.311578 7.056168 36 37 38 39 40 36 H 0.000000 37 H 1.748597 0.000000 38 H 2.426080 2.505186 0.000000 39 H 3.067610 2.514948 1.762301 0.000000 40 H 2.531477 3.080546 1.768059 1.769248 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 -0.948449 -0.104876 0.235709 2 6 0 -1.411966 -0.539127 1.490459 3 6 0 -2.024545 -1.775399 1.690174 4 6 0 -2.198240 -2.637918 0.609823 5 6 0 -1.748718 -2.252696 -0.646929 6 6 0 -1.131849 -1.011256 -0.836802 7 8 0 -0.736275 -0.772665 -2.130125 8 6 0 -0.307965 1.293433 0.054629 9 6 0 1.147841 1.208849 -0.519510 10 6 0 -0.207759 2.050994 1.396274 11 6 0 2.137976 0.267761 0.224448 12 6 0 2.708199 -0.796549 -0.738941 13 6 0 3.551695 -1.887865 -0.073001 14 6 0 3.252307 1.068613 0.918662 15 6 0 -1.161888 2.164734 -0.924297 16 6 0 -2.612560 2.427007 -0.505364 17 1 0 -1.294479 0.110370 2.348821 18 1 0 -2.362852 -2.055163 2.683020 19 1 0 -2.674994 -3.604731 0.741874 20 1 0 -1.857660 -2.898010 -1.512521 21 1 0 -0.226230 0.043441 -2.170676 22 1 0 1.131651 0.932038 -1.583136 23 1 0 1.543189 2.232517 -0.525634 24 1 0 0.436001 1.532199 2.112002 25 1 0 -1.181944 2.195071 1.868708 26 1 0 0.222388 3.042011 1.219477 27 1 0 1.576322 -0.271968 0.998881 28 1 0 3.306891 -0.289837 -1.510471 29 1 0 1.871658 -1.270383 -1.266654 30 1 0 3.861174 -2.640589 -0.805247 31 1 0 2.982692 -2.402843 0.709535 32 1 0 4.460689 -1.486159 0.385415 33 1 0 3.906503 0.425420 1.514762 34 1 0 2.837592 1.827350 1.590088 35 1 0 3.876979 1.587263 0.180636 36 1 0 -1.180147 1.700684 -1.917479 37 1 0 -0.641476 3.122924 -1.054543 38 1 0 -3.132772 2.993742 -1.284137 39 1 0 -2.677022 3.010076 0.418135 40 1 0 -3.158417 1.491659 -0.351871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941261 0.4387294 0.3408964 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 1181.1943819850 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) = -661.312203740 A.U. after 6 cycles Convg = 0.8582D-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 0.000000122 -0.000004709 -0.000006203 2 6 0.000004640 0.000003899 0.000002276 3 6 0.000001008 -0.000004541 -0.000000860 4 6 0.000003511 -0.000006661 0.000001571 5 6 0.000002033 -0.000003772 0.000002790 6 6 -0.000005906 0.000008913 -0.000003458 7 8 -0.000002862 -0.000009617 0.000010547 8 6 -0.000005676 0.000000199 0.000001619 9 6 0.000002294 0.000004800 -0.000002559 10 6 -0.000000354 0.000004011 -0.000000565 11 6 -0.000002870 -0.000003186 0.000003550 12 6 0.000001729 -0.000001819 -0.000002034 13 6 0.000003443 -0.000004984 0.000002130 14 6 0.000001856 0.000003231 -0.000000260 15 6 -0.000003470 0.000005607 0.000002187 16 6 -0.000003976 0.000003804 0.000000370 17 1 0.000004065 0.000001375 -0.000002369 18 1 0.000005737 -0.000002264 -0.000001093 19 1 0.000002868 -0.000005469 0.000002584 20 1 -0.000001262 -0.000006234 0.000003846 21 1 -0.000002561 0.000000376 -0.000002329 22 1 -0.000004907 0.000000532 0.000005853 23 1 -0.000002484 -0.000000187 -0.000003651 24 1 0.000004972 0.000006219 -0.000001499 25 1 -0.000001409 0.000001681 -0.000001136 26 1 -0.000000888 0.000005862 -0.000007499 27 1 0.000003342 -0.000001162 -0.000001907 28 1 -0.000001732 -0.000001135 0.000000674 29 1 -0.000001173 -0.000003987 0.000003183 30 1 0.000002022 -0.000006442 0.000002276 31 1 0.000005949 -0.000005002 0.000000564 32 1 0.000003100 -0.000002368 0.000001558 33 1 0.000005791 -0.000000295 -0.000002447 34 1 0.000002197 0.000004024 -0.000004218 35 1 -0.000000174 0.000001801 -0.000000075 36 1 -0.000003107 0.000005126 0.000000191 37 1 -0.000002323 -0.000000148 -0.000000036 38 1 -0.000010975 0.000005568 -0.000000118 39 1 -0.000001065 0.000008065 -0.000005269 40 1 -0.000001507 -0.000001113 0.000001817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010975 RMS 0.000003851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005113 RMS 0.000001510 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 3 2 5 4 6 7 8 9 10 11 13 12 15 16 17 18 19 14 Trust test=-8.70D+00 RLast= 8.08D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00139 0.00195 0.00270 0.00322 0.00403 Eigenvalues --- 0.00452 0.00485 0.00620 0.00944 0.01234 Eigenvalues --- 0.01466 0.02056 0.02164 0.02188 0.02213 Eigenvalues --- 0.02223 0.02242 0.02262 0.03100 0.03389 Eigenvalues --- 0.03445 0.03537 0.03996 0.04611 0.04729 Eigenvalues --- 0.04770 0.04882 0.05184 0.05282 0.05416 Eigenvalues --- 0.05428 0.05458 0.05542 0.05594 0.05627 Eigenvalues --- 0.05659 0.05771 0.06596 0.06938 0.08776 Eigenvalues --- 0.09109 0.09160 0.12513 0.12822 0.13430 Eigenvalues --- 0.15262 0.15728 0.15858 0.15944 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16004 0.16015 0.16036 0.16045 0.16081 Eigenvalues --- 0.16105 0.16334 0.16793 0.17718 0.18910 Eigenvalues --- 0.19927 0.21744 0.22193 0.22632 0.23276 Eigenvalues --- 0.23454 0.24678 0.25663 0.27804 0.28109 Eigenvalues --- 0.28995 0.29282 0.29730 0.29809 0.30100 Eigenvalues --- 0.31626 0.33084 0.33721 0.33828 0.33924 Eigenvalues --- 0.34026 0.34110 0.34200 0.34275 0.34351 Eigenvalues --- 0.34373 0.34443 0.34463 0.34470 0.34480 Eigenvalues --- 0.34495 0.34536 0.34578 0.34645 0.34811 Eigenvalues --- 0.35300 0.35447 0.35473 0.35638 0.35910 Eigenvalues --- 0.38764 0.44024 0.45329 0.46342 0.47222 Eigenvalues --- 0.47566 0.48557 0.53675 0.585161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.02201407D-07. Quartic linear search produced a step of -0.87979. Iteration 1 RMS(Cart)= 0.00111169 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 0.00000 0.00000 0.00001 0.00001 2.65763 R2 2.67611 0.00000 -0.00002 -0.00002 -0.00004 2.67606 R3 2.92650 0.00000 -0.00002 0.00000 -0.00002 2.92648 R4 2.63446 0.00000 0.00000 -0.00001 -0.00001 2.63445 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63294 0.00000 0.00000 0.00000 0.00001 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62522 0.00000 0.00000 -0.00001 -0.00001 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 0.00000 0.00000 -0.00001 2.64409 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59525 0.00001 0.00001 0.00005 0.00005 2.59531 R13 1.82025 0.00000 0.00000 0.00001 0.00001 1.82026 R14 2.96161 0.00000 0.00001 0.00002 0.00002 2.96163 R15 2.91775 0.00000 0.00001 0.00001 0.00002 2.91777 R16 2.95586 0.00000 0.00000 0.00000 0.00000 2.95586 R17 2.93941 0.00000 0.00001 -0.00004 -0.00003 2.93938 R18 2.07714 0.00000 0.00001 0.00003 0.00004 2.07718 R19 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R20 2.06650 0.00000 0.00001 0.00000 0.00001 2.06651 R21 2.06403 0.00000 0.00000 -0.00001 -0.00001 2.06403 R22 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06870 R23 2.91902 0.00000 -0.00001 0.00002 0.00001 2.91903 R24 2.90614 0.00000 -0.00001 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89439 0.00000 0.00000 0.00000 0.00000 2.89438 R27 2.07908 0.00000 0.00000 -0.00001 0.00000 2.07908 R28 2.07251 0.00000 -0.00002 0.00000 -0.00001 2.07249 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07124 0.00000 0.00000 -0.00001 -0.00001 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06751 0.00000 0.00000 0.00000 0.00000 2.06750 R33 2.06878 0.00000 0.00002 -0.00001 0.00001 2.06879 R34 2.07345 0.00000 0.00000 0.00000 -0.00001 2.07344 R35 2.89612 0.00000 0.00000 -0.00002 -0.00002 2.89610 R36 2.07189 0.00000 0.00000 -0.00002 -0.00001 2.07188 R37 2.07519 0.00000 0.00000 0.00001 0.00000 2.07520 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06698 0.00000 -0.00001 0.00000 -0.00001 2.06697 A1 2.02127 0.00000 0.00001 -0.00002 -0.00001 2.02126 A2 2.11699 0.00000 0.00003 0.00001 0.00004 2.11703 A3 2.14470 0.00000 -0.00003 0.00000 -0.00003 2.14467 A4 2.14893 0.00000 -0.00001 -0.00001 -0.00002 2.14891 A5 2.07865 0.00000 0.00000 0.00002 0.00002 2.07866 A6 2.05561 0.00000 0.00001 0.00000 0.00000 2.05561 A7 2.08595 0.00000 0.00000 0.00002 0.00002 2.08597 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10688 0.00000 0.00000 -0.00002 -0.00002 2.10686 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10777 0.00000 0.00000 -0.00002 -0.00002 2.10776 A12 2.09313 0.00000 0.00000 0.00002 0.00002 2.09315 A13 2.10767 0.00000 -0.00001 -0.00002 -0.00003 2.10764 A14 2.12261 0.00000 0.00001 0.00002 0.00003 2.12264 A15 2.05290 0.00000 0.00001 0.00000 0.00000 2.05290 A16 2.12022 0.00000 0.00001 0.00004 0.00005 2.12027 A17 2.17089 0.00000 -0.00004 -0.00004 -0.00008 2.17081 A18 1.99207 0.00000 0.00002 0.00001 0.00003 1.99210 A19 1.91703 0.00000 -0.00002 -0.00005 -0.00007 1.91696 A20 1.95874 0.00000 0.00005 0.00007 0.00012 1.95886 A21 1.94793 0.00000 -0.00001 -0.00003 -0.00004 1.94789 A22 1.92875 0.00000 0.00003 -0.00006 -0.00003 1.92872 A23 1.85931 0.00000 -0.00008 -0.00005 -0.00013 1.85917 A24 1.88379 0.00000 0.00003 -0.00005 -0.00002 1.88377 A25 1.88172 0.00000 -0.00004 0.00013 0.00009 1.88181 A26 2.03615 0.00000 -0.00004 0.00006 0.00002 2.03616 A27 1.93307 0.00000 0.00010 0.00000 0.00011 1.93318 A28 1.86122 0.00000 -0.00011 0.00000 -0.00011 1.86111 A29 1.89634 0.00000 0.00009 0.00006 0.00016 1.89650 A30 1.91529 0.00000 -0.00005 0.00001 -0.00004 1.91526 A31 1.80784 0.00000 -0.00001 -0.00016 -0.00017 1.80767 A32 1.95428 0.00000 0.00000 -0.00004 -0.00003 1.95425 A33 1.96350 0.00000 0.00001 0.00002 0.00003 1.96353 A34 1.90640 0.00000 -0.00001 0.00002 0.00002 1.90642 A35 1.88026 0.00000 0.00001 -0.00002 -0.00001 1.88025 A36 1.87954 0.00000 -0.00002 0.00001 -0.00001 1.87953 A37 1.87643 0.00000 0.00000 0.00001 0.00001 1.87644 A38 1.93216 0.00000 0.00008 0.00007 0.00015 1.93232 A39 1.94129 0.00000 -0.00008 0.00000 -0.00008 1.94122 A40 1.88495 0.00000 -0.00001 0.00001 0.00000 1.88495 A41 1.95289 0.00000 0.00003 -0.00007 -0.00003 1.95285 A42 1.86494 0.00000 0.00002 0.00000 0.00002 1.86496 A43 1.88402 0.00000 -0.00006 0.00000 -0.00006 1.88396 A44 2.00762 0.00000 -0.00001 -0.00003 -0.00004 2.00758 A45 1.89749 0.00000 -0.00002 0.00000 -0.00003 1.89746 A46 1.89253 0.00000 0.00004 0.00005 0.00009 1.89261 A47 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A48 1.89804 0.00000 0.00000 -0.00002 -0.00002 1.89802 A49 1.85108 0.00000 -0.00001 0.00002 0.00001 1.85109 A50 1.93346 0.00000 0.00000 0.00001 0.00001 1.93346 A51 1.93831 0.00000 0.00000 -0.00001 -0.00001 1.93830 A52 1.95842 0.00000 0.00000 -0.00001 -0.00001 1.95841 A53 1.87679 0.00000 0.00000 0.00001 0.00001 1.87680 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88029 0.00000 0.00000 0.00001 0.00001 1.88030 A56 1.95311 0.00000 0.00003 -0.00002 0.00001 1.95312 A57 1.94259 0.00000 -0.00005 0.00003 -0.00002 1.94257 A58 1.93376 0.00000 0.00003 -0.00003 0.00000 1.93377 A59 1.87528 0.00000 -0.00002 0.00000 -0.00002 1.87526 A60 1.87963 0.00000 0.00000 0.00000 0.00001 1.87963 A61 1.87611 0.00000 0.00000 0.00001 0.00001 1.87613 A62 2.02752 0.00000 -0.00001 0.00005 0.00004 2.02756 A63 1.91798 0.00000 0.00004 -0.00011 -0.00007 1.91791 A64 1.87712 0.00000 -0.00003 0.00001 -0.00002 1.87711 A65 1.87999 0.00000 0.00002 -0.00002 0.00000 1.87999 A66 1.90888 0.00000 0.00000 0.00002 0.00002 1.90890 A67 1.84394 0.00000 -0.00002 0.00005 0.00003 1.84397 A68 1.92193 0.00000 0.00001 -0.00002 -0.00001 1.92191 A69 1.95812 0.00000 -0.00001 0.00003 0.00002 1.95814 A70 1.94378 0.00000 0.00000 0.00000 0.00000 1.94378 A71 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87192 A72 1.88115 0.00000 0.00001 0.00001 0.00002 1.88117 A73 1.88376 0.00000 -0.00001 -0.00001 -0.00001 1.88374 D1 -0.00712 0.00000 -0.00002 -0.00004 -0.00006 -0.00718 D2 3.13673 0.00000 -0.00001 -0.00001 -0.00002 3.13671 D3 3.11261 0.00000 -0.00007 -0.00019 -0.00026 3.11235 D4 -0.02672 0.00000 -0.00006 -0.00016 -0.00023 -0.02695 D5 0.00999 0.00000 0.00004 0.00004 0.00009 0.01008 D6 -3.13163 0.00000 0.00006 -0.00012 -0.00005 -3.13168 D7 -3.10936 0.00000 0.00010 0.00020 0.00030 -3.10906 D8 0.03221 0.00000 0.00012 0.00004 0.00015 0.03236 D9 2.13032 0.00000 -0.00027 0.00035 0.00008 2.13040 D10 0.04461 0.00000 -0.00020 0.00039 0.00019 0.04480 D11 -2.04921 0.00000 -0.00017 0.00029 0.00012 -2.04910 D12 -1.03471 0.00000 -0.00033 0.00019 -0.00014 -1.03485 D13 -3.12042 0.00000 -0.00026 0.00023 -0.00003 -3.12045 D14 1.06894 0.00000 -0.00023 0.00013 -0.00010 1.06884 D15 -0.00148 0.00000 -0.00002 0.00000 -0.00002 -0.00150 D16 -3.14063 0.00000 -0.00001 0.00001 0.00001 -3.14063 D17 3.13788 0.00000 -0.00003 -0.00003 -0.00006 3.13782 D18 -0.00127 0.00000 -0.00001 -0.00001 -0.00003 -0.00130 D19 0.00750 0.00000 0.00004 0.00004 0.00008 0.00758 D20 -3.13900 0.00000 0.00002 0.00002 0.00004 -3.13896 D21 -3.13655 0.00000 0.00002 0.00003 0.00005 -3.13651 D22 0.00013 0.00000 0.00000 0.00000 0.00001 0.00014 D23 -0.00464 0.00000 -0.00001 -0.00003 -0.00004 -0.00468 D24 3.13317 0.00000 -0.00003 -0.00004 -0.00007 3.13310 D25 -3.14136 0.00000 0.00001 -0.00001 -0.00001 -3.14137 D26 -0.00355 0.00000 -0.00001 -0.00002 -0.00003 -0.00359 D27 -0.00443 0.00000 -0.00003 -0.00001 -0.00004 -0.00447 D28 3.13719 0.00000 -0.00005 0.00014 0.00009 3.13728 D29 3.14081 0.00000 -0.00002 0.00000 -0.00002 3.14079 D30 -0.00077 0.00000 -0.00003 0.00014 0.00011 -0.00065 D31 0.12120 0.00000 0.00020 0.00159 0.00179 0.12299 D32 -3.02041 0.00000 0.00021 0.00145 0.00166 -3.01875 D33 -0.90851 0.00000 0.00022 0.00022 0.00044 -0.90807 D34 1.27249 0.00000 0.00040 0.00036 0.00076 1.27326 D35 -3.05509 0.00000 0.00039 0.00017 0.00056 -3.05453 D36 1.22828 0.00000 0.00018 0.00020 0.00038 1.22866 D37 -2.87390 0.00000 0.00037 0.00033 0.00071 -2.87320 D38 -0.91831 0.00000 0.00036 0.00015 0.00050 -0.91780 D39 -3.03798 0.00000 0.00012 0.00029 0.00041 -3.03757 D40 -0.85698 0.00000 0.00031 0.00043 0.00074 -0.85624 D41 1.09862 0.00000 0.00029 0.00024 0.00053 1.09915 D42 1.08940 0.00000 0.00037 -0.00063 -0.00026 1.08914 D43 -1.03127 0.00000 0.00035 -0.00059 -0.00025 -1.03151 D44 -3.11348 0.00000 0.00034 -0.00063 -0.00029 -3.11377 D45 -1.05418 0.00000 0.00036 -0.00067 -0.00031 -1.05449 D46 3.10834 0.00000 0.00034 -0.00063 -0.00029 3.10805 D47 1.02613 0.00000 0.00034 -0.00067 -0.00033 1.02580 D48 -3.07250 0.00000 0.00038 -0.00064 -0.00026 -3.07276 D49 1.09002 0.00000 0.00036 -0.00061 -0.00024 1.08978 D50 -0.99219 0.00000 0.00035 -0.00064 -0.00029 -0.99248 D51 1.04290 0.00000 -0.00055 -0.00003 -0.00058 1.04232 D52 -1.09637 0.00000 -0.00060 0.00004 -0.00055 -1.09693 D53 -3.09547 0.00000 -0.00058 0.00004 -0.00054 -3.09601 D54 -3.09242 0.00000 -0.00044 -0.00002 -0.00046 -3.09288 D55 1.05149 0.00000 -0.00049 0.00006 -0.00043 1.05106 D56 -0.94761 0.00000 -0.00048 0.00006 -0.00042 -0.94803 D57 -1.09026 0.00000 -0.00054 -0.00004 -0.00058 -1.09084 D58 3.05365 0.00000 -0.00059 0.00004 -0.00055 3.05310 D59 1.05456 0.00000 -0.00057 0.00003 -0.00054 1.05402 D60 2.13913 0.00000 -0.00172 0.00060 -0.00111 2.13801 D61 -1.96135 0.00000 -0.00167 0.00057 -0.00110 -1.96245 D62 0.10302 0.00000 -0.00179 0.00056 -0.00122 0.10180 D63 -0.06032 0.00000 -0.00191 0.00050 -0.00141 -0.06173 D64 2.12239 0.00000 -0.00186 0.00046 -0.00140 2.12099 D65 -2.09643 0.00000 -0.00198 0.00046 -0.00152 -2.09795 D66 -2.02571 0.00000 -0.00193 0.00065 -0.00128 -2.02699 D67 0.15700 0.00000 -0.00188 0.00061 -0.00127 0.15573 D68 2.22137 0.00000 -0.00200 0.00061 -0.00139 2.21998 D69 -3.00791 0.00000 0.00063 0.00035 0.00098 -3.00693 D70 1.12609 0.00000 0.00066 0.00037 0.00103 1.12712 D71 -0.87904 0.00000 0.00066 0.00033 0.00099 -0.87805 D72 1.09914 0.00000 0.00064 0.00035 0.00099 1.10013 D73 -1.05005 0.00000 0.00067 0.00037 0.00104 -1.04900 D74 -3.05518 0.00000 0.00067 0.00033 0.00100 -3.05418 D75 -0.95948 0.00000 0.00068 0.00039 0.00107 -0.95842 D76 -3.10867 0.00000 0.00071 0.00041 0.00112 -3.10755 D77 1.16939 0.00000 0.00071 0.00037 0.00108 1.17047 D78 3.05776 0.00000 0.00072 0.00034 0.00106 3.05882 D79 0.95919 0.00000 0.00075 0.00033 0.00108 0.96027 D80 -1.12739 0.00000 0.00076 0.00031 0.00107 -1.12632 D81 -1.05437 0.00000 0.00080 0.00038 0.00117 -1.05319 D82 3.13025 0.00000 0.00083 0.00037 0.00120 3.13145 D83 1.04367 0.00000 0.00084 0.00035 0.00119 1.04486 D84 0.99283 0.00000 0.00081 0.00033 0.00114 0.99397 D85 -1.10574 0.00000 0.00084 0.00032 0.00117 -1.10457 D86 3.09086 0.00000 0.00085 0.00031 0.00116 3.09202 D87 3.07268 0.00000 0.00010 0.00048 0.00057 3.07326 D88 0.98826 0.00000 0.00010 0.00046 0.00056 0.98882 D89 -1.11740 0.00000 0.00010 0.00047 0.00057 -1.11683 D90 -1.06837 0.00000 0.00006 0.00045 0.00051 -1.06786 D91 3.13039 0.00000 0.00006 0.00044 0.00050 3.13089 D92 1.02473 0.00000 0.00006 0.00045 0.00051 1.02524 D93 0.94679 0.00000 0.00005 0.00046 0.00051 0.94730 D94 -1.13763 0.00000 0.00005 0.00044 0.00050 -1.13714 D95 3.03990 0.00000 0.00005 0.00045 0.00050 3.04040 D96 -3.08467 0.00000 -0.00073 -0.00143 -0.00217 -3.08683 D97 1.11497 0.00000 -0.00073 -0.00143 -0.00216 1.11281 D98 -0.99880 0.00000 -0.00071 -0.00144 -0.00216 -1.00095 D99 -0.92558 0.00000 -0.00067 -0.00156 -0.00223 -0.92781 D100 -3.00912 0.00000 -0.00067 -0.00156 -0.00223 -3.01135 D101 1.16029 0.00000 -0.00065 -0.00157 -0.00222 1.15807 D102 1.07040 0.00000 -0.00069 -0.00150 -0.00219 1.06821 D103 -1.01314 0.00000 -0.00069 -0.00150 -0.00218 -1.01532 D104 -3.12691 0.00000 -0.00067 -0.00151 -0.00218 -3.12909 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005015 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-6.125827D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005723 0.017090 0.009273 2 6 0 0.003152 1.423373 0.023515 3 6 0 1.169304 2.187258 0.031038 4 6 0 2.407917 1.549219 0.026173 5 6 0 2.457641 0.161074 0.004710 6 6 0 1.281659 -0.597007 -0.006328 7 8 0 1.488705 -1.954430 -0.032816 8 6 0 -1.315511 -0.790152 0.040030 9 6 0 -1.456562 -1.744052 -1.195437 10 6 0 -2.549352 0.137897 0.021381 11 6 0 -1.263330 -1.101770 -2.598851 12 6 0 -0.129374 -1.810115 -3.372440 13 6 0 0.270769 -1.142078 -4.691355 14 6 0 -2.580279 -1.092452 -3.392942 15 6 0 -1.393571 -1.664308 1.334789 16 6 0 -1.341633 -0.906713 2.665977 17 1 0 -0.943929 1.948169 0.031174 18 1 0 1.103793 3.270784 0.042933 19 1 0 3.329120 2.124349 0.034318 20 1 0 3.401472 -0.374253 -0.007613 21 1 0 0.648661 -2.410931 -0.150125 22 1 0 -0.775933 -2.602395 -1.104729 23 1 0 -2.453530 -2.197883 -1.129688 24 1 0 -2.599325 0.733734 -0.894226 25 1 0 -2.566627 0.827405 0.868292 26 1 0 -3.458425 -0.469832 0.072789 27 1 0 -0.947763 -0.059596 -2.454637 28 1 0 -0.429818 -2.850872 -3.564804 29 1 0 0.752605 -1.864074 -2.722836 30 1 0 1.122320 -1.658749 -5.145740 31 1 0 0.565077 -0.098560 -4.530827 32 1 0 -0.543305 -1.150093 -5.422793 33 1 0 -2.477291 -0.568913 -4.348088 34 1 0 -3.379485 -0.597491 -2.831889 35 1 0 -2.912956 -2.115730 -3.607686 36 1 0 -0.580663 -2.400000 1.337679 37 1 0 -2.321903 -2.248752 1.284274 38 1 0 -1.346958 -1.613491 3.501880 39 1 0 -2.200978 -0.242432 2.797230 40 1 0 -0.433516 -0.302229 2.745393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406357 0.000000 3 C 2.462523 1.394090 0.000000 4 C 2.849252 2.408056 1.393298 0.000000 5 C 2.456147 2.760121 2.401235 1.389201 0.000000 6 C 1.416111 2.391109 2.786781 2.424004 1.399193 7 O 2.467366 3.690473 4.154476 3.622704 2.327145 8 C 1.548627 2.576594 3.878060 4.397359 3.891370 9 C 2.586740 3.694481 4.884118 5.222276 4.515623 10 C 2.557958 2.857924 4.245983 5.154257 5.007075 11 C 3.108802 3.854494 4.863304 5.234171 4.713697 12 C 3.846156 4.691004 5.408255 5.410503 4.688644 13 C 4.848693 5.374306 5.847465 5.836570 5.341690 14 C 4.415150 4.967461 6.044791 6.599308 6.204515 15 C 2.557757 3.633738 4.806522 5.146897 4.464635 16 C 3.118791 3.770988 4.777066 5.201855 4.759937 17 H 2.152065 1.082789 2.126714 3.375508 3.842537 18 H 3.434154 2.150515 1.085570 2.159816 3.391852 19 H 3.935243 3.399051 2.160735 1.086028 2.148209 20 H 3.418266 3.844607 3.397853 2.165188 1.085146 21 H 2.516757 3.892135 4.631115 4.336917 3.148269 22 H 2.951895 4.252847 5.292890 5.352731 4.395864 23 H 3.500181 4.525335 5.805314 6.245835 5.565172 24 H 2.848888 2.844422 4.143839 5.156027 5.168069 25 H 2.830462 2.769945 4.062927 5.096692 5.141308 26 H 3.498778 3.945779 5.336454 6.204249 5.950001 27 H 2.643079 3.040505 3.963446 4.472504 4.206408 28 H 4.603143 5.597559 6.392966 6.348909 5.490963 29 H 3.400151 4.348727 4.916375 4.684834 3.801037 30 H 5.534381 6.121536 6.449263 6.220329 5.623342 31 H 4.575888 4.834674 5.138158 5.184350 4.921413 32 H 5.583107 6.048439 6.619305 6.759232 6.338977 33 H 5.049292 5.406729 6.330156 6.891001 6.620672 34 H 4.462011 4.866154 6.053317 6.802271 6.534046 35 H 5.113706 5.849321 6.958510 7.412723 6.861236 36 H 2.819722 4.084855 5.080613 5.123279 4.191324 37 H 3.489629 4.525471 5.782499 6.195046 5.503506 38 H 4.084954 4.810858 5.729224 6.015177 5.463904 39 H 3.565051 3.914919 4.991394 5.668394 5.446441 40 H 2.789490 3.252230 4.016752 4.346925 4.010584 6 7 8 9 10 6 C 0.000000 7 O 1.373378 0.000000 8 C 2.604755 3.037182 0.000000 9 C 3.198055 3.173412 1.567227 0.000000 10 C 3.900962 4.548260 1.544016 2.493305 0.000000 11 C 3.667824 3.858142 2.657729 1.555453 3.171158 12 C 3.846214 3.713771 3.753958 2.550517 4.600985 13 C 4.823742 4.883162 5.002614 3.945566 5.639265 14 C 5.160348 5.346969 3.671011 2.552714 3.629368 15 C 3.177198 3.203440 1.564175 2.532266 2.511735 16 C 3.757499 4.048705 2.628662 3.952830 3.089285 17 H 3.381208 4.599139 2.763431 3.924266 2.419621 18 H 3.872191 5.239919 4.726969 5.765203 4.812579 19 H 3.405807 4.475274 5.483334 6.275315 6.205046 20 H 2.131484 2.481184 4.735522 5.185342 5.972892 21 H 1.926574 0.963238 2.553636 2.443230 4.093071 22 H 3.075996 2.587941 2.210394 1.099198 3.452874 23 H 4.216205 4.099221 2.155235 1.097374 2.605765 24 H 4.197770 4.967921 2.200736 2.745188 1.093552 25 H 4.195619 4.999632 2.206309 3.479025 1.092236 26 H 4.742450 5.166166 2.166969 2.690629 1.094710 27 H 3.354602 3.923262 2.625322 2.163759 2.955462 28 H 4.546627 4.118164 4.245686 2.809475 5.126976 29 H 3.043809 2.790379 3.614394 2.688452 4.737250 30 H 5.250356 5.134554 5.795661 4.718347 6.588493 31 H 4.607931 4.952720 4.990756 4.233142 5.520704 32 H 5.742342 5.816172 5.528860 4.365474 5.943246 33 H 5.742942 6.022487 4.544696 3.515970 4.426853 34 H 5.450693 5.777141 3.541895 2.773122 3.061219 35 H 5.733332 5.672770 4.197001 2.842212 4.287326 36 H 2.919826 2.521720 2.194426 2.759374 3.471210 37 H 4.168882 4.042534 2.165290 2.674416 2.709746 38 H 4.500044 4.544370 3.558550 4.700409 4.077620 39 H 4.484911 4.955185 2.947236 4.330175 2.823359 40 H 3.255870 3.760738 2.887035 4.319215 3.477171 11 12 13 14 15 11 C 0.000000 12 C 1.544684 0.000000 13 C 2.594930 1.531641 0.000000 14 C 1.537862 2.553898 3.133180 0.000000 15 C 3.975794 4.876214 6.273529 4.907824 0.000000 16 C 5.269022 6.224804 7.535621 6.187022 1.532550 17 H 4.039947 5.135444 5.772989 4.862878 3.866728 18 H 5.630410 6.245079 6.525394 6.664492 5.679864 19 H 6.199357 6.248776 6.508076 7.550822 6.192654 20 H 5.385552 5.084352 5.685798 6.910687 5.143804 21 H 3.371331 3.368922 4.730281 4.762384 2.633084 22 H 2.172978 2.487621 4.011483 3.281998 2.685653 23 H 2.185516 3.252999 4.606734 2.521976 2.735300 24 H 2.838961 4.325895 5.116083 3.094979 3.488977 25 H 4.176288 5.557025 6.545179 4.673773 2.793263 26 H 3.515031 4.974790 6.087353 3.629061 2.698711 27 H 1.098411 2.139262 2.767580 2.147630 4.139275 28 H 2.164986 1.100202 2.163311 2.783174 5.132520 29 H 2.158813 1.096715 2.151397 3.486052 4.594595 30 H 3.533864 2.175831 1.094784 4.135484 6.951762 31 H 2.842892 2.180262 1.096046 3.489393 6.379131 32 H 2.914690 2.193379 1.094432 2.876261 6.830247 33 H 2.194873 2.829344 2.828107 1.094076 5.888075 34 H 2.187856 3.510822 4.132620 1.094759 4.737421 35 H 2.183375 2.810172 3.501206 1.097218 5.190411 36 H 4.200917 4.768318 6.217440 5.299710 1.096389 37 H 4.185069 5.165711 6.607179 4.824949 1.098146 38 H 6.122726 6.984086 8.364710 7.023613 2.168188 39 H 5.543946 6.694327 7.937116 6.259763 2.193712 40 H 5.467065 6.308257 7.517087 6.550741 2.183293 16 17 18 19 20 16 C 0.000000 17 H 3.905216 0.000000 18 H 5.505629 2.437748 0.000000 19 H 6.158645 4.276680 2.503291 0.000000 20 H 5.470708 4.927236 4.309081 2.500001 0.000000 21 H 3.762230 4.644455 5.703184 5.271399 3.427293 22 H 4.172958 4.693200 6.272537 6.363254 4.859937 23 H 4.160590 4.562482 6.628417 7.312704 6.234238 24 H 4.116783 2.252011 4.585627 6.159745 6.166302 25 H 2.781986 2.142436 4.485901 6.094047 6.150561 26 H 3.375840 3.488718 5.899740 7.266500 6.861033 27 H 5.205135 3.195370 4.640923 5.408904 5.000278 28 H 6.590431 6.018817 7.269277 7.199730 5.784983 29 H 5.860178 4.999599 5.842908 5.490705 4.075352 30 H 8.225542 6.639252 7.157021 6.783420 5.765831 31 H 7.488834 5.222839 5.706310 5.781160 5.346083 32 H 8.131713 6.285338 7.220196 7.449678 6.744431 33 H 7.113433 5.278715 6.844596 7.757161 7.310093 34 H 5.871540 4.539763 6.582396 7.786458 7.348995 35 H 6.579485 5.799452 7.646948 8.378900 7.474306 36 H 2.138540 4.554722 6.055704 6.120040 4.665925 37 H 2.161272 4.591646 6.613743 7.253996 6.159524 38 H 1.094667 4.989354 6.467351 6.918175 6.033228 39 H 1.094062 3.745661 5.554310 6.619466 6.266735 40 H 1.093794 3.562556 4.736353 5.234085 4.721373 21 22 23 24 25 21 H 0.000000 22 H 1.725513 0.000000 23 H 3.260141 1.725857 0.000000 24 H 4.581705 3.807732 2.944670 0.000000 25 H 4.675690 4.343147 3.627270 1.765309 0.000000 26 H 4.548155 3.623553 2.332794 1.766845 1.763790 27 H 3.658979 2.884026 2.931739 2.406638 3.801230 28 H 3.607866 2.496699 3.232892 4.968716 6.143941 29 H 2.632243 2.345169 3.595671 4.618209 5.581897 30 H 5.074081 4.563288 5.404261 6.135958 7.480500 31 H 4.954250 4.450353 5.008681 4.891933 6.309950 32 H 5.550812 4.561685 4.814309 5.318264 6.897977 33 H 5.548649 4.189158 3.607243 3.693364 5.400769 34 H 5.167821 3.712304 2.513192 2.476963 4.047519 35 H 4.972623 3.326936 2.521565 3.947236 5.368088 36 H 1.930005 2.458547 3.104253 4.344731 3.818445 37 H 3.302734 2.867476 2.418083 3.703788 3.113787 38 H 4.237399 4.746035 4.797650 5.138447 3.792275 39 H 4.637859 4.777600 4.394117 3.839067 2.235856 40 H 3.741892 4.497939 4.763425 4.360135 3.057736 26 27 28 29 30 26 H 0.000000 27 H 3.586028 0.000000 28 H 5.298480 3.048272 0.000000 29 H 5.243301 2.493857 1.755222 0.000000 30 H 7.044841 3.752942 2.515879 2.459534 0.000000 31 H 6.125331 2.569196 3.081921 2.533976 1.767152 32 H 6.257962 3.187902 2.521438 3.078785 1.763461 33 H 4.529524 2.486768 3.164335 3.840718 3.844632 34 H 2.908553 2.518912 3.783572 4.323227 5.171694 35 H 4.068465 3.069070 2.590027 3.779236 4.342567 36 H 3.688768 4.471455 4.925483 4.307274 6.744207 37 H 2.433913 4.545340 5.239856 5.065324 7.318186 38 H 4.186277 6.168796 7.232584 6.574044 8.993370 39 H 3.009230 5.402415 7.100454 6.467188 8.725883 40 H 4.039923 5.231026 6.805452 5.809284 8.156638 31 32 33 34 35 31 H 0.000000 32 H 1.769133 0.000000 33 H 3.083931 2.287590 0.000000 34 H 4.323758 3.880988 1.764548 0.000000 35 H 4.125272 3.137246 1.769362 1.767642 0.000000 36 H 6.406926 6.875147 6.267218 5.335516 5.475129 37 H 6.839106 7.025326 5.879583 4.559379 4.929331 38 H 8.394955 8.972758 7.999424 6.729045 7.297295 39 H 7.834040 8.434483 7.158108 5.762111 6.711118 40 H 7.347247 8.212806 7.386854 6.314427 7.056771 36 37 38 39 40 36 H 0.000000 37 H 1.748612 0.000000 38 H 2.426843 2.504366 0.000000 39 H 3.067704 2.515746 1.762295 0.000000 40 H 2.530603 3.080556 1.768065 1.769233 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 -0.948168 -0.104677 0.235845 2 6 0 -1.411885 -0.538976 1.490513 3 6 0 -2.024706 -1.775155 1.690009 4 6 0 -2.198488 -2.637519 0.609543 5 6 0 -1.748721 -2.252271 -0.647109 6 6 0 -1.131577 -1.010935 -0.836735 7 8 0 -0.735840 -0.772174 -2.130008 8 6 0 -0.307715 1.293645 0.054844 9 6 0 1.148168 1.209306 -0.519171 10 6 0 -0.207527 2.051087 1.396571 11 6 0 2.138210 0.267871 0.224436 12 6 0 2.707439 -0.797071 -0.738855 13 6 0 3.549578 -1.889305 -0.072708 14 6 0 3.253310 1.068388 0.917794 15 6 0 -1.161638 2.164920 -0.924103 16 6 0 -2.612571 2.426484 -0.505670 17 1 0 -1.294395 0.110407 2.348959 18 1 0 -2.363169 -2.054979 2.682784 19 1 0 -2.675466 -3.604238 0.741462 20 1 0 -1.857646 -2.897466 -1.512789 21 1 0 -0.224365 0.043067 -2.170052 22 1 0 1.132199 0.933315 -1.583037 23 1 0 1.543474 2.232993 -0.524606 24 1 0 0.436043 1.532075 2.112322 25 1 0 -1.181723 2.195329 1.868922 26 1 0 0.222869 3.042020 1.219929 27 1 0 1.576729 -0.271289 0.999390 28 1 0 3.306883 -0.291001 -1.510220 29 1 0 1.870541 -1.270013 -1.266786 30 1 0 3.858872 -2.642083 -0.804975 31 1 0 2.979639 -2.404004 0.709321 32 1 0 4.458627 -1.488504 0.386388 33 1 0 3.908184 0.424915 1.512845 34 1 0 2.839324 1.826772 1.590078 35 1 0 3.877141 1.587421 0.179331 36 1 0 -1.179320 1.701123 -1.917406 37 1 0 -0.641540 3.123348 -1.053860 38 1 0 -3.132058 2.995169 -1.283505 39 1 0 -2.677653 3.007376 0.419154 40 1 0 -3.158724 1.490887 -0.354808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941504 0.4388105 0.3409360 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 1181.2219723787 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) = -661.312203822 A.U. after 6 cycles Convg = 0.9144D-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 0.000000684 0.000004707 -0.000001178 2 6 -0.000000337 -0.000005043 -0.000000329 3 6 0.000006873 0.000000155 -0.000000132 4 6 0.000001439 -0.000001653 0.000001343 5 6 -0.000001839 -0.000005344 0.000002750 6 6 0.000003668 -0.000014035 0.000000083 7 8 -0.000002990 0.000003694 0.000005214 8 6 -0.000005132 0.000004653 -0.000001915 9 6 -0.000008535 -0.000003156 0.000004448 10 6 0.000001902 0.000004074 -0.000002636 11 6 0.000000327 0.000004348 -0.000004777 12 6 -0.000004024 -0.000007682 0.000001829 13 6 0.000002540 -0.000004584 0.000000457 14 6 0.000000818 0.000005168 -0.000000397 15 6 -0.000006410 0.000002024 -0.000000725 16 6 -0.000005114 0.000004969 -0.000002244 17 1 0.000002355 0.000001280 -0.000001417 18 1 0.000004983 -0.000001952 -0.000000729 19 1 0.000004301 -0.000006393 0.000002109 20 1 0.000000343 -0.000005684 0.000003821 21 1 -0.000004635 -0.000002296 0.000001951 22 1 0.000003344 0.000004848 0.000000084 23 1 -0.000000667 -0.000000897 -0.000002124 24 1 0.000002269 0.000003874 -0.000002269 25 1 0.000000455 0.000004637 -0.000001285 26 1 -0.000001182 0.000004712 -0.000003696 27 1 0.000010082 -0.000002434 -0.000000253 28 1 0.000000382 -0.000003606 0.000003182 29 1 0.000000454 -0.000001498 0.000002510 30 1 0.000003044 -0.000006110 0.000002641 31 1 0.000004729 -0.000003552 0.000000770 32 1 0.000004045 -0.000003193 -0.000000227 33 1 0.000002432 0.000002585 -0.000000908 34 1 0.000001496 0.000001515 -0.000001053 35 1 0.000001026 0.000001657 -0.000003847 36 1 -0.000004865 0.000002590 0.000002479 37 1 -0.000005627 0.000005095 -0.000001639 38 1 -0.000004492 0.000003184 -0.000000011 39 1 -0.000004652 0.000005039 -0.000001440 40 1 -0.000003488 0.000004307 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014035 RMS 0.000003729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005689 RMS 0.000001348 Search for a local minimum. Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 13 12 15 16 17 18 19 20 14 Trust test=-2.49D+00 RLast= 6.07D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00140 0.00189 0.00265 0.00326 0.00399 Eigenvalues --- 0.00450 0.00482 0.00614 0.00875 0.01222 Eigenvalues --- 0.01476 0.02053 0.02164 0.02195 0.02214 Eigenvalues --- 0.02223 0.02243 0.02264 0.03086 0.03393 Eigenvalues --- 0.03450 0.03550 0.04000 0.04605 0.04723 Eigenvalues --- 0.04774 0.04884 0.05218 0.05288 0.05416 Eigenvalues --- 0.05428 0.05466 0.05550 0.05597 0.05628 Eigenvalues --- 0.05662 0.05765 0.06599 0.06901 0.08777 Eigenvalues --- 0.09104 0.09176 0.12515 0.12830 0.13418 Eigenvalues --- 0.15288 0.15724 0.15846 0.15937 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16011 0.16033 0.16051 0.16076 Eigenvalues --- 0.16113 0.16334 0.16805 0.17579 0.18942 Eigenvalues --- 0.19964 0.21749 0.22190 0.22652 0.23321 Eigenvalues --- 0.23465 0.24592 0.25663 0.27817 0.28176 Eigenvalues --- 0.29006 0.29334 0.29758 0.29790 0.30111 Eigenvalues --- 0.31711 0.33106 0.33720 0.33828 0.33922 Eigenvalues --- 0.34017 0.34114 0.34201 0.34275 0.34351 Eigenvalues --- 0.34373 0.34444 0.34464 0.34474 0.34480 Eigenvalues --- 0.34498 0.34539 0.34584 0.34650 0.34822 Eigenvalues --- 0.35288 0.35447 0.35471 0.35640 0.35946 Eigenvalues --- 0.38594 0.43964 0.45344 0.46327 0.47277 Eigenvalues --- 0.47536 0.48727 0.53698 0.585841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.10686159D-07. Quartic linear search produced a step of -0.74493. Iteration 1 RMS(Cart)= 0.00119632 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000104 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 2.65763 0.00000 -0.00001 0.00000 -0.00001 2.65762 R2 2.67606 0.00000 0.00001 0.00003 0.00004 2.67610 R3 2.92648 0.00000 0.00000 0.00003 0.00002 2.92650 R4 2.63445 0.00000 0.00001 0.00000 0.00001 2.63446 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63295 0.00000 0.00000 0.00000 0.00000 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64409 0.00000 0.00000 0.00001 0.00001 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59531 -0.00001 -0.00004 -0.00001 -0.00005 2.59526 R13 1.82026 0.00000 -0.00001 0.00000 -0.00001 1.82025 R14 2.96163 0.00000 -0.00001 -0.00001 -0.00002 2.96161 R15 2.91777 0.00000 -0.00001 -0.00001 -0.00002 2.91775 R16 2.95586 0.00000 0.00000 0.00000 0.00000 2.95586 R17 2.93938 0.00000 0.00003 -0.00001 0.00002 2.93940 R18 2.07718 0.00000 -0.00002 -0.00002 -0.00004 2.07715 R19 2.07374 0.00000 0.00000 0.00001 0.00001 2.07374 R20 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R21 2.06403 0.00000 0.00001 0.00000 0.00001 2.06404 R22 2.06870 0.00000 0.00000 0.00000 0.00001 2.06871 R23 2.91903 0.00000 -0.00002 0.00001 0.00000 2.91903 R24 2.90614 0.00000 0.00000 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89438 0.00000 0.00000 0.00000 0.00000 2.89438 R27 2.07908 0.00000 0.00001 0.00000 0.00000 2.07908 R28 2.07249 0.00000 -0.00001 0.00002 0.00001 2.07251 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00001 0.00001 0.00001 2.07124 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00000 0.00000 2.06751 R33 2.06879 0.00000 0.00001 -0.00002 -0.00001 2.06878 R34 2.07344 0.00000 0.00000 0.00001 0.00001 2.07345 R35 2.89610 0.00000 0.00001 0.00000 0.00002 2.89612 R36 2.07188 0.00000 0.00001 0.00000 0.00001 2.07189 R37 2.07520 0.00000 0.00000 0.00000 0.00000 2.07519 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 A1 2.02126 0.00000 0.00001 -0.00001 0.00001 2.02127 A2 2.11703 0.00000 -0.00001 -0.00003 -0.00004 2.11700 A3 2.14467 0.00000 0.00000 0.00003 0.00003 2.14470 A4 2.14891 0.00000 0.00001 0.00001 0.00002 2.14893 A5 2.07866 0.00000 -0.00001 0.00000 -0.00002 2.07865 A6 2.05561 0.00000 0.00000 -0.00001 0.00000 2.05561 A7 2.08597 0.00000 -0.00001 -0.00001 -0.00002 2.08595 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10686 0.00000 0.00001 0.00000 0.00002 2.10688 A10 2.08227 0.00000 0.00001 0.00000 0.00000 2.08227 A11 2.10776 0.00000 0.00001 0.00000 0.00002 2.10777 A12 2.09315 0.00000 -0.00002 0.00000 -0.00002 2.09313 A13 2.10764 0.00000 0.00001 0.00002 0.00003 2.10767 A14 2.12264 0.00000 -0.00002 -0.00001 -0.00002 2.12261 A15 2.05290 0.00000 0.00000 -0.00001 0.00000 2.05290 A16 2.12027 0.00000 -0.00003 -0.00002 -0.00004 2.12023 A17 2.17081 0.00000 0.00003 0.00004 0.00007 2.17089 A18 1.99210 0.00000 0.00000 -0.00003 -0.00003 1.99207 A19 1.91696 0.00000 0.00004 0.00002 0.00006 1.91702 A20 1.95886 0.00000 -0.00005 -0.00005 -0.00010 1.95876 A21 1.94789 0.00000 0.00002 0.00000 0.00002 1.94791 A22 1.92872 0.00000 0.00005 -0.00003 0.00002 1.92874 A23 1.85917 0.00000 0.00003 0.00011 0.00014 1.85932 A24 1.88377 0.00000 0.00004 -0.00003 0.00001 1.88378 A25 1.88181 0.00000 -0.00010 0.00002 -0.00008 1.88173 A26 2.03616 0.00000 -0.00005 0.00006 0.00001 2.03617 A27 1.93318 0.00000 0.00001 -0.00013 -0.00012 1.93306 A28 1.86111 0.00000 -0.00001 0.00012 0.00011 1.86122 A29 1.89650 0.00000 -0.00004 -0.00010 -0.00013 1.89637 A30 1.91526 0.00000 -0.00001 0.00003 0.00002 1.91528 A31 1.80767 0.00000 0.00012 0.00002 0.00014 1.80781 A32 1.95425 0.00000 0.00003 0.00000 0.00002 1.95428 A33 1.96353 0.00000 -0.00001 -0.00002 -0.00003 1.96350 A34 1.90642 0.00000 -0.00002 0.00001 -0.00001 1.90641 A35 1.88025 0.00000 0.00001 0.00000 0.00001 1.88026 A36 1.87953 0.00000 -0.00001 0.00002 0.00001 1.87954 A37 1.87644 0.00000 0.00000 0.00000 -0.00001 1.87644 A38 1.93232 0.00000 -0.00004 -0.00011 -0.00015 1.93217 A39 1.94122 0.00000 -0.00001 0.00009 0.00009 1.94130 A40 1.88495 0.00000 -0.00001 0.00002 0.00001 1.88496 A41 1.95285 0.00000 0.00005 -0.00004 0.00002 1.95287 A42 1.86496 0.00000 0.00000 -0.00002 -0.00001 1.86495 A43 1.88396 0.00000 0.00000 0.00006 0.00005 1.88401 A44 2.00758 0.00000 0.00002 0.00002 0.00004 2.00763 A45 1.89746 0.00000 0.00000 0.00001 0.00001 1.89747 A46 1.89261 0.00000 -0.00003 -0.00005 -0.00008 1.89253 A47 1.91068 0.00000 0.00000 0.00000 0.00000 1.91067 A48 1.89802 0.00000 0.00002 0.00001 0.00003 1.89805 A49 1.85109 0.00000 -0.00001 0.00001 -0.00001 1.85108 A50 1.93346 0.00000 -0.00001 0.00000 -0.00001 1.93346 A51 1.93830 0.00000 0.00001 0.00001 0.00002 1.93832 A52 1.95841 0.00000 0.00001 0.00000 0.00001 1.95842 A53 1.87680 0.00000 -0.00001 -0.00001 -0.00001 1.87678 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88030 0.00000 -0.00001 0.00000 -0.00001 1.88029 A56 1.95312 0.00000 0.00002 -0.00004 -0.00003 1.95310 A57 1.94257 0.00000 -0.00003 0.00006 0.00003 1.94260 A58 1.93377 0.00000 0.00002 -0.00003 0.00000 1.93376 A59 1.87526 0.00000 0.00000 0.00002 0.00002 1.87528 A60 1.87963 0.00000 0.00000 0.00000 0.00000 1.87963 A61 1.87613 0.00000 -0.00001 -0.00001 -0.00001 1.87611 A62 2.02756 0.00000 -0.00004 -0.00001 -0.00005 2.02751 A63 1.91791 0.00000 0.00009 -0.00003 0.00006 1.91797 A64 1.87711 0.00000 -0.00001 0.00003 0.00002 1.87712 A65 1.87999 0.00000 0.00001 -0.00001 0.00000 1.87999 A66 1.90890 0.00000 -0.00002 0.00001 -0.00001 1.90889 A67 1.84397 0.00000 -0.00004 0.00001 -0.00003 1.84394 A68 1.92191 0.00000 0.00001 0.00000 0.00002 1.92193 A69 1.95814 0.00000 -0.00003 0.00000 -0.00003 1.95811 A70 1.94378 0.00000 0.00000 0.00000 0.00001 1.94379 A71 1.87192 0.00000 0.00001 0.00000 0.00001 1.87192 A72 1.88117 0.00000 0.00000 -0.00001 -0.00002 1.88116 A73 1.88374 0.00000 0.00001 0.00001 0.00001 1.88376 D1 -0.00718 0.00000 0.00003 0.00006 0.00009 -0.00709 D2 3.13671 0.00000 0.00001 0.00005 0.00006 3.13677 D3 3.11235 0.00000 0.00013 0.00006 0.00019 3.11254 D4 -0.02695 0.00000 0.00011 0.00005 0.00016 -0.02679 D5 0.01008 0.00000 -0.00003 -0.00007 -0.00010 0.00998 D6 -3.13168 0.00000 0.00009 -0.00011 -0.00002 -3.13170 D7 -3.10906 0.00000 -0.00014 -0.00007 -0.00020 -3.10927 D8 0.03236 0.00000 -0.00001 -0.00011 -0.00012 0.03224 D9 2.13040 0.00000 -0.00029 0.00039 0.00010 2.13050 D10 0.04480 0.00000 -0.00031 0.00028 -0.00002 0.04477 D11 -2.04910 0.00000 -0.00023 0.00028 0.00005 -2.04904 D12 -1.03485 0.00000 -0.00017 0.00038 0.00021 -1.03464 D13 -3.12045 0.00000 -0.00020 0.00028 0.00008 -3.12037 D14 1.06884 0.00000 -0.00012 0.00028 0.00016 1.06900 D15 -0.00150 0.00000 0.00000 0.00000 -0.00001 -0.00151 D16 -3.14063 0.00000 -0.00001 0.00000 -0.00001 -3.14064 D17 3.13782 0.00000 0.00002 0.00000 0.00002 3.13785 D18 -0.00130 0.00000 0.00001 0.00001 0.00002 -0.00128 D19 0.00758 0.00000 -0.00003 -0.00005 -0.00007 0.00751 D20 -3.13896 0.00000 -0.00001 0.00000 -0.00001 -3.13898 D21 -3.13651 0.00000 -0.00002 -0.00005 -0.00007 -3.13657 D22 0.00014 0.00000 0.00000 0.00000 -0.00001 0.00013 D23 -0.00468 0.00000 0.00003 0.00004 0.00006 -0.00462 D24 3.13310 0.00000 0.00003 0.00006 0.00009 3.13319 D25 -3.14137 0.00000 0.00001 -0.00001 0.00000 -3.14136 D26 -0.00359 0.00000 0.00002 0.00001 0.00003 -0.00356 D27 -0.00447 0.00000 0.00000 0.00003 0.00003 -0.00444 D28 3.13728 0.00000 -0.00011 0.00006 -0.00004 3.13723 D29 3.14079 0.00000 0.00000 0.00001 0.00000 3.14079 D30 -0.00065 0.00000 -0.00011 0.00004 -0.00007 -0.00072 D31 0.12299 0.00000 -0.00117 -0.00042 -0.00159 0.12141 D32 -3.01875 0.00000 -0.00105 -0.00046 -0.00151 -3.02026 D33 -0.90807 0.00000 -0.00014 -0.00011 -0.00025 -0.90832 D34 1.27326 0.00000 -0.00023 -0.00031 -0.00053 1.27273 D35 -3.05453 0.00000 -0.00009 -0.00028 -0.00037 -3.05490 D36 1.22866 0.00000 -0.00013 -0.00007 -0.00019 1.22847 D37 -2.87320 0.00000 -0.00021 -0.00027 -0.00048 -2.87368 D38 -0.91780 0.00000 -0.00007 -0.00024 -0.00032 -0.91812 D39 -3.03757 0.00000 -0.00020 -0.00001 -0.00021 -3.03778 D40 -0.85624 0.00000 -0.00029 -0.00021 -0.00050 -0.85674 D41 1.09915 0.00000 -0.00015 -0.00018 -0.00033 1.09882 D42 1.08914 0.00000 0.00051 -0.00045 0.00005 1.08919 D43 -1.03151 0.00000 0.00048 -0.00043 0.00005 -1.03147 D44 -3.11377 0.00000 0.00050 -0.00042 0.00008 -3.11369 D45 -1.05449 0.00000 0.00054 -0.00046 0.00008 -1.05441 D46 3.10805 0.00000 0.00051 -0.00044 0.00007 3.10812 D47 1.02580 0.00000 0.00053 -0.00043 0.00010 1.02590 D48 -3.07276 0.00000 0.00052 -0.00048 0.00004 -3.07272 D49 1.08978 0.00000 0.00049 -0.00046 0.00003 1.08980 D50 -0.99248 0.00000 0.00051 -0.00045 0.00006 -0.99242 D51 1.04232 0.00000 -0.00003 0.00074 0.00071 1.04303 D52 -1.09693 0.00000 -0.00009 0.00078 0.00069 -1.09624 D53 -3.09601 0.00000 -0.00009 0.00077 0.00068 -3.09533 D54 -3.09288 0.00000 -0.00003 0.00063 0.00060 -3.09229 D55 1.05106 0.00000 -0.00010 0.00067 0.00058 1.05163 D56 -0.94803 0.00000 -0.00009 0.00066 0.00057 -0.94746 D57 -1.09084 0.00000 -0.00002 0.00075 0.00073 -1.09011 D58 3.05310 0.00000 -0.00009 0.00079 0.00071 3.05381 D59 1.05402 0.00000 -0.00008 0.00078 0.00070 1.05471 D60 2.13801 0.00000 -0.00062 0.00185 0.00122 2.13924 D61 -1.96245 0.00000 -0.00059 0.00179 0.00120 -1.96125 D62 0.10180 0.00000 -0.00060 0.00192 0.00132 0.10312 D63 -0.06173 0.00000 -0.00057 0.00206 0.00150 -0.06024 D64 2.12099 0.00000 -0.00053 0.00200 0.00147 2.12246 D65 -2.09795 0.00000 -0.00054 0.00213 0.00159 -2.09636 D66 -2.02699 0.00000 -0.00068 0.00208 0.00139 -2.02560 D67 0.15573 0.00000 -0.00065 0.00201 0.00137 0.15710 D68 2.21998 0.00000 -0.00066 0.00215 0.00149 2.22147 D69 -3.00693 0.00000 -0.00019 -0.00078 -0.00097 -3.00790 D70 1.12712 0.00000 -0.00021 -0.00080 -0.00101 1.12612 D71 -0.87805 0.00000 -0.00018 -0.00079 -0.00096 -0.87901 D72 1.10013 0.00000 -0.00019 -0.00079 -0.00098 1.09914 D73 -1.04900 0.00000 -0.00021 -0.00081 -0.00102 -1.05002 D74 -3.05418 0.00000 -0.00018 -0.00080 -0.00097 -3.05515 D75 -0.95842 0.00000 -0.00022 -0.00083 -0.00105 -0.95946 D76 -3.10755 0.00000 -0.00024 -0.00084 -0.00108 -3.10863 D77 1.17047 0.00000 -0.00020 -0.00083 -0.00104 1.16943 D78 3.05882 0.00000 -0.00018 -0.00083 -0.00101 3.05780 D79 0.96027 0.00000 -0.00017 -0.00087 -0.00104 0.95923 D80 -1.12632 0.00000 -0.00015 -0.00089 -0.00104 -1.12736 D81 -1.05319 0.00000 -0.00020 -0.00094 -0.00114 -1.05433 D82 3.13145 0.00000 -0.00019 -0.00098 -0.00117 3.13028 D83 1.04486 0.00000 -0.00018 -0.00099 -0.00116 1.04369 D84 0.99397 0.00000 -0.00017 -0.00094 -0.00111 0.99286 D85 -1.10457 0.00000 -0.00016 -0.00098 -0.00114 -1.10571 D86 3.09202 0.00000 -0.00014 -0.00100 -0.00114 3.09088 D87 3.07326 0.00000 -0.00035 -0.00028 -0.00062 3.07263 D88 0.98882 0.00000 -0.00034 -0.00028 -0.00061 0.98821 D89 -1.11683 0.00000 -0.00034 -0.00028 -0.00062 -1.11745 D90 -1.06786 0.00000 -0.00033 -0.00025 -0.00058 -1.06844 D91 3.13089 0.00000 -0.00032 -0.00025 -0.00057 3.13032 D92 1.02524 0.00000 -0.00033 -0.00025 -0.00058 1.02466 D93 0.94730 0.00000 -0.00034 -0.00024 -0.00057 0.94672 D94 -1.13714 0.00000 -0.00033 -0.00024 -0.00057 -1.13770 D95 3.04040 0.00000 -0.00033 -0.00024 -0.00057 3.03983 D96 -3.08683 0.00000 0.00099 0.00128 0.00227 -3.08456 D97 1.11281 0.00000 0.00099 0.00128 0.00227 1.11508 D98 -1.00095 0.00000 0.00100 0.00127 0.00227 -0.99868 D99 -0.92781 0.00000 0.00110 0.00123 0.00233 -0.92548 D100 -3.01135 0.00000 0.00109 0.00123 0.00232 -3.00903 D101 1.15807 0.00000 0.00110 0.00122 0.00232 1.16039 D102 1.06821 0.00000 0.00105 0.00124 0.00229 1.07050 D103 -1.01532 0.00000 0.00104 0.00124 0.00229 -1.01304 D104 -3.12909 0.00000 0.00106 0.00123 0.00229 -3.12680 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005320 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-1.378665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005942 0.017162 0.009552 2 6 0 0.003221 1.423437 0.023968 3 6 0 1.169280 2.187474 0.031510 4 6 0 2.407959 1.549571 0.026493 5 6 0 2.457837 0.161430 0.004950 6 6 0 1.281958 -0.596818 -0.006092 7 8 0 1.489227 -1.954178 -0.032720 8 6 0 -1.315250 -0.790181 0.040046 9 6 0 -1.455869 -1.743986 -1.195531 10 6 0 -2.549163 0.137756 0.021391 11 6 0 -1.262703 -1.101499 -2.598873 12 6 0 -0.129585 -1.810682 -3.372918 13 6 0 0.269845 -1.143579 -4.692522 14 6 0 -2.579895 -1.090929 -3.392543 15 6 0 -1.393474 -1.664452 1.334717 16 6 0 -1.342772 -0.906826 2.665946 17 1 0 -0.943925 1.948116 0.031725 18 1 0 1.103633 3.270991 0.043532 19 1 0 3.329111 2.124785 0.034637 20 1 0 3.401742 -0.373770 -0.007412 21 1 0 0.649124 -2.410908 -0.148664 22 1 0 -0.774735 -2.601907 -1.104871 23 1 0 -2.452630 -2.198304 -1.129965 24 1 0 -2.599137 0.733688 -0.894148 25 1 0 -2.566541 0.827162 0.868389 26 1 0 -3.458184 -0.470067 0.072691 27 1 0 -0.946168 -0.059635 -2.454539 28 1 0 -0.430521 -2.851453 -3.564442 29 1 0 0.752826 -1.864556 -2.723881 30 1 0 1.121271 -1.660462 -5.146902 31 1 0 0.564074 -0.099887 -4.532937 32 1 0 -0.544562 -1.152272 -5.423584 33 1 0 -2.477037 -0.566327 -4.347121 34 1 0 -3.378818 -0.596426 -2.830695 35 1 0 -2.912895 -2.113880 -3.608367 36 1 0 -0.580120 -2.399660 1.338079 37 1 0 -2.321408 -2.249480 1.283681 38 1 0 -1.345772 -1.613666 3.501808 39 1 0 -2.203794 -0.244817 2.797708 40 1 0 -0.436194 -0.299967 2.744907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406352 0.000000 3 C 2.462538 1.394096 0.000000 4 C 2.849254 2.408045 1.393295 0.000000 5 C 2.456140 2.760102 2.401237 1.389204 0.000000 6 C 1.416133 2.391130 2.786825 2.424031 1.399198 7 O 2.467408 3.690489 4.154488 3.622682 2.327105 8 C 1.548638 2.576573 3.878065 4.397375 3.891398 9 C 2.586650 3.694413 4.883996 5.222071 4.515402 10 C 2.557977 2.857910 4.245970 5.154251 5.007083 11 C 3.108817 3.854499 4.863209 5.233973 4.713523 12 C 3.847140 4.692121 5.409476 5.411693 4.689773 13 C 4.850409 5.376424 5.849904 5.838980 5.343838 14 C 4.414598 4.966596 6.043872 6.598541 6.204040 15 C 2.557783 3.633715 4.806599 5.147066 4.464832 16 C 3.119168 3.771190 4.777589 5.202748 4.760956 17 H 2.152051 1.082790 2.126718 3.375499 3.842519 18 H 3.434164 2.150521 1.085570 2.159825 3.391862 19 H 3.935246 3.399051 2.160743 1.086029 2.148200 20 H 3.418270 3.844591 3.397848 2.165177 1.085148 21 H 2.516792 3.892197 4.631214 4.337001 3.148327 22 H 2.951426 4.252398 5.292327 5.352036 4.395140 23 H 3.500195 4.525458 5.805368 6.245741 5.564986 24 H 2.848950 2.844461 4.143827 5.155992 5.168060 25 H 2.830437 2.769887 4.062903 5.096697 5.141314 26 H 3.498792 3.945764 5.336445 6.204249 5.950015 27 H 2.642756 3.040368 3.962961 4.471603 4.205379 28 H 4.603573 5.598170 6.393827 6.349866 5.491870 29 H 3.401522 4.350112 4.917780 4.686180 3.802394 30 H 5.536009 6.123590 6.451733 6.222852 5.625591 31 H 4.578146 4.837401 5.141252 5.187391 4.924129 32 H 5.584765 6.050633 6.621873 6.761706 6.341072 33 H 5.048390 5.405299 6.328622 6.889754 6.619905 34 H 4.460952 4.864888 6.052066 6.801148 6.533129 35 H 5.113735 5.848949 6.958053 7.412460 6.861331 36 H 2.819482 4.084513 5.080287 5.123016 4.191133 37 H 3.489645 4.525605 5.782680 6.195177 5.503528 38 H 4.084432 4.810317 5.728623 6.014514 5.463188 39 H 3.567265 3.917605 4.994549 5.671660 5.449343 40 H 2.788946 3.250649 4.015898 4.347387 4.011941 6 7 8 9 10 6 C 0.000000 7 O 1.373352 0.000000 8 C 2.604804 3.037314 0.000000 9 C 3.197883 3.173311 1.567217 0.000000 10 C 3.901005 4.548375 1.544007 2.493420 0.000000 11 C 3.667767 3.858151 2.657738 1.555465 3.171201 12 C 3.847264 3.714576 3.754404 2.550391 4.601315 13 C 4.825552 4.884437 5.003461 3.945570 5.640000 14 C 5.160049 5.347090 3.670483 2.552799 3.628438 15 C 3.177349 3.203715 1.564175 2.532267 2.511653 16 C 3.758337 4.049687 2.628633 3.952800 3.088721 17 H 3.381223 4.599161 2.763371 3.924266 2.419566 18 H 3.872235 5.239931 4.726957 5.765095 4.812542 19 H 3.405821 4.475226 5.483352 6.275089 6.205044 20 H 2.131487 2.481137 4.735574 5.185123 5.972918 21 H 1.926585 0.963234 2.553651 2.443709 4.093122 22 H 3.075334 2.587390 2.210282 1.099178 3.452943 23 H 4.216040 4.098998 2.155312 1.097377 2.606168 24 H 4.197831 4.968038 2.200741 2.745316 1.093546 25 H 4.195638 4.999711 2.206282 3.479104 1.092240 26 H 4.742490 5.166292 2.166957 2.690822 1.094714 27 H 3.353804 3.922455 2.625428 2.163778 2.956144 28 H 4.547287 4.118689 4.245459 2.808837 5.126618 29 H 3.045245 2.791535 3.615316 2.688628 4.738027 30 H 5.252150 5.135808 5.796417 4.718258 6.589152 31 H 4.610274 4.954418 4.992047 4.233380 5.521831 32 H 5.744034 5.817282 5.529586 4.365437 5.943934 33 H 5.742430 6.022578 4.543907 3.515990 4.425475 34 H 5.449882 5.776679 3.540763 2.772794 3.059697 35 H 5.733642 5.673574 4.197090 2.842802 4.286877 36 H 2.919652 2.521853 2.194477 2.759715 3.471207 37 H 4.168818 4.042407 2.165302 2.674168 2.710008 38 H 4.499367 4.543793 3.558490 4.700436 4.077858 39 H 4.487278 4.956979 2.948158 4.330457 2.823753 40 H 3.257017 3.762828 2.886057 4.318794 3.474734 11 12 13 14 15 11 C 0.000000 12 C 1.544682 0.000000 13 C 2.594965 1.531641 0.000000 14 C 1.537862 2.553909 3.132689 0.000000 15 C 3.975821 4.876539 6.274198 4.907496 0.000000 16 C 5.269025 6.225485 7.536819 6.186247 1.532559 17 H 4.040027 5.136468 5.774974 4.861873 3.866592 18 H 5.630321 6.246307 6.527927 6.663433 5.679903 19 H 6.199116 6.249953 6.510557 7.550016 6.192845 20 H 5.385379 5.085432 5.687850 6.910384 5.144051 21 H 3.372412 3.370827 4.732507 4.763577 2.632456 22 H 2.172874 2.487226 4.011123 3.282545 2.685750 23 H 2.185543 3.252327 4.606098 2.522249 2.735227 24 H 2.839023 4.326292 5.116917 3.093797 3.488917 25 H 4.176319 5.557488 6.546193 4.672772 2.793151 26 H 3.515124 4.974841 6.087617 3.628321 2.698572 27 H 1.098411 2.139251 2.768066 2.147669 4.139322 28 H 2.164992 1.100204 2.163310 2.783668 5.132058 29 H 2.158759 1.096723 2.151425 3.486064 4.595526 30 H 3.533868 2.175828 1.094786 4.135309 6.952363 31 H 2.842700 2.180281 1.096052 3.488152 6.380378 32 H 2.915012 2.193385 1.094434 2.876017 6.830638 33 H 2.194855 2.829845 2.828053 1.094078 5.887553 34 H 2.187871 3.510831 4.132616 1.094753 4.736342 35 H 2.183375 2.809658 3.499530 1.097223 5.190830 36 H 4.201278 4.769001 6.218387 5.300063 1.096396 37 H 4.184847 5.165321 6.607012 4.824534 1.098145 38 H 6.122705 6.984253 8.365300 7.023417 2.168210 39 H 5.544605 6.695589 7.939157 6.259119 2.193701 40 H 5.466403 6.309046 7.518346 6.548998 2.183309 16 17 18 19 20 16 C 0.000000 17 H 3.904983 0.000000 18 H 5.506006 2.437751 0.000000 19 H 6.159622 4.276688 2.503322 0.000000 20 H 5.471874 4.927221 4.309081 2.499964 0.000000 21 H 3.761907 4.644507 5.703288 5.271475 3.427359 22 H 4.173132 4.692887 6.272003 6.362519 4.859214 23 H 4.160365 4.562731 6.628520 7.312587 6.233997 24 H 4.116310 2.252066 4.585592 6.159701 6.166304 25 H 2.781283 2.142295 4.485852 6.094070 6.150583 26 H 3.375010 3.488665 5.899706 7.266504 6.861069 27 H 5.205228 3.195713 4.640594 5.407930 4.999143 28 H 6.590259 6.019291 7.270173 7.200774 5.785984 29 H 5.861656 5.000879 5.844269 5.491950 4.076567 30 H 8.226790 6.641163 7.159618 6.786088 5.768056 31 H 7.490736 5.225372 5.709466 5.784231 5.348621 32 H 8.132520 6.287471 7.222960 7.452290 6.746428 33 H 7.112356 5.277040 6.842809 7.755853 7.309596 34 H 5.869829 4.538375 6.581068 7.785334 7.348230 35 H 6.579458 5.798873 7.646287 8.378568 7.474590 36 H 2.138556 4.554346 6.055341 6.119775 4.665812 37 H 2.161273 4.591804 6.613960 7.254148 6.159517 38 H 1.094668 4.988912 6.466771 6.917501 6.032483 39 H 1.094063 3.747918 5.557469 6.622886 6.269558 40 H 1.093799 3.559919 4.735001 5.234741 4.723395 21 22 23 24 25 21 H 0.000000 22 H 1.725742 0.000000 23 H 3.260220 1.725937 0.000000 24 H 4.582077 3.807761 2.945106 0.000000 25 H 4.675468 4.343138 3.627649 1.765315 0.000000 26 H 4.548169 3.623851 2.333306 1.766852 1.763793 27 H 3.659304 2.883425 2.932206 2.407590 3.801825 28 H 3.609329 2.496046 3.231441 4.968562 6.143679 29 H 2.634577 2.344849 3.595400 4.618923 5.582826 30 H 5.076266 4.562803 5.403502 6.136718 7.481441 31 H 4.956804 4.450185 5.008401 4.893008 6.311458 32 H 5.552822 4.561327 4.813531 5.319202 6.898949 33 H 5.549992 4.189702 3.607498 3.691608 5.399201 34 H 5.168167 3.712367 2.513229 2.475343 4.045939 35 H 4.974510 3.328271 2.522191 3.946401 5.367592 36 H 1.929138 2.459021 3.104525 4.344782 3.818227 37 H 3.301777 2.867330 2.417752 3.703966 3.114207 38 H 4.235699 4.745966 4.797942 5.138620 3.792468 39 H 4.638125 4.777888 4.393705 3.839736 2.236738 40 H 3.742558 4.498259 4.762807 4.357693 3.054524 26 27 28 29 30 26 H 0.000000 27 H 3.586861 0.000000 28 H 5.297781 3.048282 0.000000 29 H 5.243855 2.493365 1.755226 0.000000 30 H 7.045041 3.753101 2.516088 2.459358 0.000000 31 H 6.125961 2.569472 3.081934 2.534240 1.767149 32 H 6.258086 3.189102 2.521236 3.078793 1.763466 33 H 4.528428 2.486396 3.165851 3.840875 3.845075 34 H 2.907218 2.519409 3.783647 4.323198 5.171826 35 H 4.068127 3.069081 2.590004 3.779152 4.341333 36 H 3.688873 4.471427 4.925568 4.308433 6.745082 37 H 2.434145 4.545437 5.238523 5.065533 7.317881 38 H 4.186757 6.168692 7.231991 6.574667 8.993813 39 H 3.008313 5.403889 7.100423 6.469397 8.727940 40 H 4.037585 5.229921 6.805733 5.811140 8.158265 31 32 33 34 35 31 H 0.000000 32 H 1.769135 0.000000 33 H 3.082280 2.288354 0.000000 34 H 4.323259 3.881371 1.764557 0.000000 35 H 4.123143 3.135077 1.769365 1.767633 0.000000 36 H 6.408351 6.875851 6.267448 5.335076 5.476389 37 H 6.839576 7.024845 5.879044 4.558376 4.929541 38 H 8.396199 8.973151 7.998898 6.728197 7.297991 39 H 7.837120 8.436005 7.157277 5.760489 6.710739 40 H 7.348985 8.213551 7.384636 6.311439 7.056091 36 37 38 39 40 36 H 0.000000 37 H 1.748598 0.000000 38 H 2.426052 2.505236 0.000000 39 H 3.067601 2.514913 1.762301 0.000000 40 H 2.531519 3.080554 1.768060 1.769248 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 -0.948449 -0.104902 0.235692 2 6 0 -1.412287 -0.538980 1.490386 3 6 0 -2.024894 -1.775233 1.690118 4 6 0 -2.198322 -2.637901 0.609840 5 6 0 -1.748506 -2.252842 -0.646855 6 6 0 -1.131590 -1.011426 -0.836738 7 8 0 -0.735757 -0.772974 -2.130010 8 6 0 -0.308029 1.293429 0.054551 9 6 0 1.147856 1.208906 -0.519403 10 6 0 -0.208060 2.051117 1.396144 11 6 0 2.137928 0.267780 0.224579 12 6 0 2.708409 -0.796335 -0.738880 13 6 0 3.551865 -1.887699 -0.072971 14 6 0 3.252090 1.068594 0.919101 15 6 0 -1.161891 2.164564 -0.924575 16 6 0 -2.612582 2.426919 -0.505763 17 1 0 -1.295045 0.110645 2.348684 18 1 0 -2.363452 -2.054862 2.682916 19 1 0 -2.675112 -3.604694 0.741908 20 1 0 -1.857245 -2.898263 -1.512392 21 1 0 -0.225586 0.043056 -2.170512 22 1 0 1.131792 0.932224 -1.583067 23 1 0 1.543195 2.232580 -0.525389 24 1 0 0.435469 1.532313 2.112075 25 1 0 -1.182342 2.195349 1.868331 26 1 0 0.222245 3.042068 1.219357 27 1 0 1.576191 -0.272110 0.998838 28 1 0 3.307216 -0.289441 -1.510201 29 1 0 1.872007 -1.270138 -1.266841 30 1 0 3.861490 -2.640305 -0.805277 31 1 0 2.982782 -2.402819 0.709414 32 1 0 4.460772 -1.486004 0.385630 33 1 0 3.906242 0.425329 1.515173 34 1 0 2.837228 1.827179 1.590608 35 1 0 3.876834 1.587423 0.181260 36 1 0 -1.180101 1.700326 -1.917670 37 1 0 -0.641458 3.122723 -1.054973 38 1 0 -3.132786 2.993427 -1.284707 39 1 0 -2.677078 3.010245 0.417571 40 1 0 -3.158424 1.491603 -0.352020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941345 0.4387205 0.3408942 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 1181.1938470301 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) = -661.312203688 A.U. after 6 cycles Convg = 0.9443D-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 0.000001099 -0.000004731 0.000000484 2 6 0.000003902 0.000002208 0.000000315 3 6 0.000002398 -0.000003844 0.000000177 4 6 0.000002881 -0.000005420 0.000002030 5 6 0.000000844 -0.000004787 0.000000716 6 6 -0.000004002 0.000007714 0.000000263 7 8 -0.000002987 -0.000008430 0.000008753 8 6 -0.000007207 0.000002304 0.000000415 9 6 -0.000000629 0.000004651 -0.000001425 10 6 -0.000000389 0.000004098 -0.000003726 11 6 -0.000001519 -0.000002066 0.000001325 12 6 0.000000080 -0.000003318 -0.000000359 13 6 0.000003510 -0.000003941 0.000001538 14 6 0.000000550 0.000003126 -0.000001128 15 6 -0.000002230 0.000003229 0.000001612 16 6 -0.000005605 0.000004290 0.000000625 17 1 0.000004248 0.000001384 -0.000003150 18 1 0.000005644 -0.000002236 -0.000001238 19 1 0.000003073 -0.000005566 0.000002109 20 1 -0.000001140 -0.000005978 0.000003815 21 1 -0.000003113 -0.000000363 -0.000002152 22 1 -0.000003992 -0.000000304 0.000004442 23 1 -0.000000594 -0.000000094 -0.000002510 24 1 0.000004208 0.000005001 -0.000002543 25 1 -0.000000900 0.000002340 -0.000002649 26 1 -0.000000591 0.000005902 -0.000005594 27 1 0.000003584 -0.000001033 -0.000000912 28 1 -0.000000498 -0.000001671 0.000001089 29 1 -0.000001023 -0.000002992 0.000002554 30 1 0.000001554 -0.000006611 0.000002165 31 1 0.000006043 -0.000005375 0.000000916 32 1 0.000003600 -0.000002216 0.000001501 33 1 0.000004472 -0.000000296 -0.000002260 34 1 0.000002631 0.000003915 -0.000004034 35 1 0.000000262 0.000002210 -0.000000344 36 1 -0.000002248 0.000006001 -0.000001534 37 1 -0.000002854 0.000001168 0.000001242 38 1 -0.000010951 0.000005421 -0.000000243 39 1 -0.000000791 0.000008176 -0.000003752 40 1 -0.000001317 -0.000001868 0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010951 RMS 0.000003523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004608 RMS 0.000001224 Search for a local minimum. Step number 21 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 13 12 15 16 17 18 19 20 21 14 Trust test=-1.09D+01 RLast= 8.55D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00143 0.00186 0.00262 0.00324 0.00401 Eigenvalues --- 0.00447 0.00483 0.00604 0.00810 0.01210 Eigenvalues --- 0.01482 0.02050 0.02163 0.02198 0.02214 Eigenvalues --- 0.02223 0.02244 0.02266 0.03093 0.03401 Eigenvalues --- 0.03431 0.03550 0.04004 0.04619 0.04727 Eigenvalues --- 0.04776 0.04887 0.05227 0.05291 0.05414 Eigenvalues --- 0.05429 0.05470 0.05554 0.05599 0.05628 Eigenvalues --- 0.05660 0.05752 0.06594 0.06915 0.08777 Eigenvalues --- 0.09102 0.09172 0.12513 0.12828 0.13419 Eigenvalues --- 0.15251 0.15725 0.15854 0.15929 0.15991 Eigenvalues --- 0.15995 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16004 0.16009 0.16032 0.16055 0.16081 Eigenvalues --- 0.16121 0.16349 0.16809 0.17554 0.18952 Eigenvalues --- 0.20093 0.21695 0.22173 0.22903 0.23328 Eigenvalues --- 0.23483 0.24531 0.25643 0.27872 0.28225 Eigenvalues --- 0.29013 0.29378 0.29747 0.29792 0.30122 Eigenvalues --- 0.31686 0.33115 0.33718 0.33827 0.33923 Eigenvalues --- 0.34010 0.34117 0.34202 0.34275 0.34348 Eigenvalues --- 0.34374 0.34446 0.34464 0.34470 0.34479 Eigenvalues --- 0.34499 0.34543 0.34589 0.34660 0.34835 Eigenvalues --- 0.35329 0.35447 0.35467 0.35662 0.35922 Eigenvalues --- 0.38402 0.43911 0.45368 0.46315 0.47319 Eigenvalues --- 0.47524 0.48659 0.53652 0.586061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.00170549D-07. Quartic linear search produced a step of -0.90100. Iteration 1 RMS(Cart)= 0.00136324 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000131 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 2.65762 0.00000 0.00000 0.00001 0.00000 2.65762 R2 2.67610 0.00000 -0.00002 -0.00001 -0.00003 2.67607 R3 2.92650 0.00000 -0.00002 0.00000 -0.00002 2.92648 R4 2.63446 0.00000 0.00000 -0.00001 -0.00001 2.63445 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R6 2.63295 0.00000 0.00000 0.00000 0.00000 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64410 0.00000 0.00000 0.00000 -0.00001 2.64409 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59526 0.00000 0.00000 0.00004 0.00004 2.59530 R13 1.82025 0.00000 0.00000 0.00001 0.00001 1.82026 R14 2.96161 0.00000 0.00000 0.00002 0.00002 2.96163 R15 2.91775 0.00000 0.00001 0.00001 0.00002 2.91776 R16 2.95586 0.00000 0.00000 -0.00001 -0.00001 2.95585 R17 2.93940 0.00000 0.00002 -0.00003 -0.00001 2.93939 R18 2.07715 0.00000 0.00001 0.00003 0.00004 2.07718 R19 2.07374 0.00000 -0.00001 0.00000 -0.00001 2.07374 R20 2.06650 0.00000 0.00001 0.00000 0.00001 2.06651 R21 2.06404 0.00000 0.00000 0.00000 -0.00001 2.06403 R22 2.06871 0.00000 0.00000 0.00000 -0.00001 2.06870 R23 2.91903 0.00000 -0.00002 0.00002 0.00000 2.91903 R24 2.90614 0.00000 0.00000 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89438 0.00000 0.00000 0.00000 0.00000 2.89439 R27 2.07908 0.00000 0.00000 -0.00001 0.00000 2.07908 R28 2.07251 0.00000 -0.00002 0.00000 -0.00002 2.07249 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07124 0.00000 0.00000 -0.00001 -0.00001 2.07123 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06751 0.00000 0.00000 0.00000 0.00000 2.06750 R33 2.06878 0.00000 0.00002 0.00000 0.00001 2.06880 R34 2.07345 0.00000 -0.00001 0.00000 -0.00001 2.07344 R35 2.89612 0.00000 0.00000 -0.00002 -0.00002 2.89610 R36 2.07189 0.00000 0.00000 -0.00002 -0.00001 2.07187 R37 2.07519 0.00000 0.00000 0.00001 0.00000 2.07520 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06698 0.00000 -0.00001 0.00000 -0.00001 2.06697 A1 2.02127 0.00000 0.00001 -0.00001 0.00000 2.02127 A2 2.11700 0.00000 0.00002 0.00001 0.00003 2.11703 A3 2.14470 0.00000 -0.00003 0.00000 -0.00003 2.14466 A4 2.14893 0.00000 -0.00001 -0.00001 -0.00002 2.14891 A5 2.07865 0.00000 0.00000 0.00001 0.00001 2.07866 A6 2.05561 0.00000 0.00001 0.00000 0.00001 2.05561 A7 2.08595 0.00000 0.00000 0.00002 0.00002 2.08597 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10688 0.00000 0.00000 -0.00002 -0.00001 2.10687 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10777 0.00000 0.00000 -0.00001 -0.00001 2.10776 A12 2.09313 0.00000 0.00000 0.00002 0.00001 2.09315 A13 2.10767 0.00000 -0.00001 -0.00002 -0.00003 2.10764 A14 2.12261 0.00000 0.00000 0.00002 0.00002 2.12263 A15 2.05290 0.00000 0.00001 0.00000 0.00001 2.05291 A16 2.12023 0.00000 0.00001 0.00003 0.00003 2.12026 A17 2.17089 0.00000 -0.00003 -0.00004 -0.00007 2.17082 A18 1.99207 0.00000 0.00002 0.00001 0.00003 1.99211 A19 1.91702 0.00000 -0.00001 -0.00005 -0.00005 1.91696 A20 1.95876 0.00000 0.00003 0.00007 0.00010 1.95886 A21 1.94791 0.00000 0.00001 -0.00001 -0.00001 1.94790 A22 1.92874 0.00000 0.00005 -0.00006 -0.00002 1.92872 A23 1.85932 0.00000 -0.00009 -0.00005 -0.00014 1.85918 A24 1.88378 0.00000 0.00004 -0.00004 0.00000 1.88378 A25 1.88173 0.00000 -0.00005 0.00010 0.00005 1.88179 A26 2.03617 0.00000 -0.00007 0.00003 -0.00003 2.03614 A27 1.93306 0.00000 0.00012 0.00002 0.00014 1.93320 A28 1.86122 0.00000 -0.00011 -0.00001 -0.00012 1.86110 A29 1.89637 0.00000 0.00007 0.00004 0.00011 1.89648 A30 1.91528 0.00000 -0.00003 0.00002 -0.00001 1.91527 A31 1.80781 0.00000 0.00002 -0.00014 -0.00012 1.80769 A32 1.95428 0.00000 0.00001 -0.00003 -0.00002 1.95426 A33 1.96350 0.00000 0.00001 0.00002 0.00003 1.96352 A34 1.90641 0.00000 -0.00001 0.00002 0.00000 1.90641 A35 1.88026 0.00000 0.00001 -0.00002 -0.00001 1.88025 A36 1.87954 0.00000 -0.00002 0.00001 -0.00001 1.87953 A37 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A38 1.93217 0.00000 0.00008 0.00007 0.00015 1.93232 A39 1.94130 0.00000 -0.00009 -0.00002 -0.00011 1.94120 A40 1.88496 0.00000 -0.00002 0.00000 -0.00002 1.88494 A41 1.95287 0.00000 0.00005 -0.00005 0.00001 1.95287 A42 1.86495 0.00000 0.00002 0.00000 0.00001 1.86496 A43 1.88401 0.00000 -0.00005 0.00000 -0.00005 1.88396 A44 2.00763 0.00000 -0.00001 -0.00003 -0.00004 2.00758 A45 1.89747 0.00000 -0.00001 0.00001 0.00000 1.89747 A46 1.89253 0.00000 0.00003 0.00004 0.00007 1.89261 A47 1.91067 0.00000 0.00000 0.00001 0.00001 1.91068 A48 1.89805 0.00000 0.00000 -0.00003 -0.00004 1.89801 A49 1.85108 0.00000 -0.00001 0.00001 0.00000 1.85108 A50 1.93346 0.00000 0.00000 0.00001 0.00000 1.93346 A51 1.93832 0.00000 -0.00001 -0.00001 -0.00002 1.93830 A52 1.95842 0.00000 0.00001 -0.00001 0.00000 1.95842 A53 1.87678 0.00000 0.00000 0.00001 0.00002 1.87680 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88029 0.00000 0.00000 0.00001 0.00001 1.88030 A56 1.95310 0.00000 0.00004 -0.00001 0.00004 1.95313 A57 1.94260 0.00000 -0.00006 0.00002 -0.00004 1.94256 A58 1.93376 0.00000 0.00003 -0.00002 0.00001 1.93378 A59 1.87528 0.00000 -0.00002 0.00000 -0.00002 1.87526 A60 1.87963 0.00000 0.00000 0.00000 0.00000 1.87963 A61 1.87611 0.00000 0.00000 0.00001 0.00001 1.87613 A62 2.02751 0.00000 -0.00001 0.00004 0.00003 2.02754 A63 1.91797 0.00000 0.00005 -0.00011 -0.00006 1.91791 A64 1.87712 0.00000 -0.00003 0.00001 -0.00001 1.87711 A65 1.87999 0.00000 0.00001 -0.00002 0.00000 1.87999 A66 1.90889 0.00000 -0.00001 0.00002 0.00001 1.90890 A67 1.84394 0.00000 -0.00002 0.00006 0.00004 1.84398 A68 1.92193 0.00000 0.00000 -0.00003 -0.00003 1.92191 A69 1.95811 0.00000 -0.00001 0.00004 0.00003 1.95814 A70 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A71 1.87192 0.00000 0.00000 -0.00001 0.00000 1.87192 A72 1.88116 0.00000 0.00001 0.00001 0.00002 1.88117 A73 1.88376 0.00000 -0.00001 -0.00001 -0.00002 1.88374 D1 -0.00709 0.00000 -0.00005 -0.00004 -0.00008 -0.00717 D2 3.13677 0.00000 -0.00004 0.00000 -0.00004 3.13673 D3 3.11254 0.00000 -0.00001 -0.00018 -0.00019 3.11235 D4 -0.02679 0.00000 -0.00001 -0.00014 -0.00015 -0.02694 D5 0.00998 0.00000 0.00006 0.00004 0.00009 0.01007 D6 -3.13170 0.00000 0.00013 -0.00013 0.00000 -3.13170 D7 -3.10927 0.00000 0.00002 0.00018 0.00020 -3.10906 D8 0.03224 0.00000 0.00009 0.00002 0.00011 0.03235 D9 2.13050 0.00000 -0.00044 0.00028 -0.00016 2.13034 D10 0.04477 0.00000 -0.00035 0.00031 -0.00005 0.04473 D11 -2.04904 0.00000 -0.00033 0.00023 -0.00010 -2.04914 D12 -1.03464 0.00000 -0.00040 0.00012 -0.00027 -1.03492 D13 -3.12037 0.00000 -0.00031 0.00015 -0.00016 -3.12053 D14 1.06900 0.00000 -0.00029 0.00007 -0.00021 1.06879 D15 -0.00151 0.00000 0.00000 0.00000 0.00001 -0.00150 D16 -3.14064 0.00000 0.00000 0.00002 0.00002 -3.14062 D17 3.13785 0.00000 0.00000 -0.00003 -0.00003 3.13781 D18 -0.00128 0.00000 0.00000 -0.00002 -0.00002 -0.00131 D19 0.00751 0.00000 0.00003 0.00003 0.00006 0.00757 D20 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13896 D21 -3.13657 0.00000 0.00004 0.00002 0.00006 -3.13652 D22 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D23 -0.00462 0.00000 -0.00002 -0.00003 -0.00005 -0.00468 D24 3.13319 0.00000 -0.00004 -0.00004 -0.00008 3.13310 D25 -3.14136 0.00000 0.00001 -0.00001 0.00000 -3.14137 D26 -0.00356 0.00000 -0.00001 -0.00002 -0.00003 -0.00359 D27 -0.00444 0.00000 -0.00002 -0.00001 -0.00003 -0.00446 D28 3.13723 0.00000 -0.00009 0.00014 0.00005 3.13729 D29 3.14079 0.00000 -0.00001 0.00000 0.00000 3.14079 D30 -0.00072 0.00000 -0.00007 0.00015 0.00008 -0.00064 D31 0.12141 0.00000 0.00002 0.00163 0.00165 0.12306 D32 -3.02026 0.00000 0.00008 0.00148 0.00157 -3.01870 D33 -0.90832 0.00000 0.00005 0.00014 0.00019 -0.90813 D34 1.27273 0.00000 0.00021 0.00024 0.00045 1.27317 D35 -3.05490 0.00000 0.00023 0.00009 0.00032 -3.05458 D36 1.22847 0.00000 0.00002 0.00013 0.00015 1.22862 D37 -2.87368 0.00000 0.00017 0.00023 0.00041 -2.87327 D38 -0.91812 0.00000 0.00020 0.00008 0.00028 -0.91784 D39 -3.03778 0.00000 -0.00005 0.00020 0.00015 -3.03763 D40 -0.85674 0.00000 0.00010 0.00031 0.00040 -0.85633 D41 1.09882 0.00000 0.00012 0.00015 0.00027 1.09909 D42 1.08919 0.00000 0.00056 -0.00050 0.00006 1.08925 D43 -1.03147 0.00000 0.00054 -0.00047 0.00006 -1.03140 D44 -3.11369 0.00000 0.00054 -0.00050 0.00004 -3.11365 D45 -1.05441 0.00000 0.00058 -0.00055 0.00003 -1.05438 D46 3.10812 0.00000 0.00055 -0.00052 0.00003 3.10815 D47 1.02590 0.00000 0.00055 -0.00054 0.00001 1.02591 D48 -3.07272 0.00000 0.00059 -0.00052 0.00007 -3.07265 D49 1.08980 0.00000 0.00057 -0.00049 0.00008 1.08988 D50 -0.99242 0.00000 0.00057 -0.00052 0.00005 -0.99237 D51 1.04303 0.00000 -0.00068 -0.00014 -0.00081 1.04221 D52 -1.09624 0.00000 -0.00073 -0.00005 -0.00078 -1.09702 D53 -3.09533 0.00000 -0.00072 -0.00007 -0.00079 -3.09613 D54 -3.09229 0.00000 -0.00058 -0.00012 -0.00069 -3.09298 D55 1.05163 0.00000 -0.00063 -0.00003 -0.00067 1.05097 D56 -0.94746 0.00000 -0.00062 -0.00005 -0.00067 -0.94814 D57 -1.09011 0.00000 -0.00068 -0.00015 -0.00083 -1.09094 D58 3.05381 0.00000 -0.00074 -0.00006 -0.00080 3.05301 D59 1.05471 0.00000 -0.00073 -0.00008 -0.00081 1.05391 D60 2.13924 0.00000 -0.00186 0.00043 -0.00143 2.13781 D61 -1.96125 0.00000 -0.00179 0.00041 -0.00139 -1.96264 D62 0.10312 0.00000 -0.00192 0.00040 -0.00152 0.10160 D63 -0.06024 0.00000 -0.00203 0.00034 -0.00170 -0.06193 D64 2.12246 0.00000 -0.00197 0.00031 -0.00165 2.12080 D65 -2.09636 0.00000 -0.00209 0.00030 -0.00178 -2.09814 D66 -2.02560 0.00000 -0.00208 0.00047 -0.00161 -2.02721 D67 0.15710 0.00000 -0.00201 0.00044 -0.00157 0.15553 D68 2.22147 0.00000 -0.00214 0.00043 -0.00170 2.21977 D69 -3.00790 0.00000 0.00064 0.00042 0.00106 -3.00685 D70 1.12612 0.00000 0.00065 0.00042 0.00108 1.12719 D71 -0.87901 0.00000 0.00065 0.00038 0.00104 -0.87798 D72 1.09914 0.00000 0.00065 0.00043 0.00108 1.10022 D73 -1.05002 0.00000 0.00066 0.00043 0.00110 -1.04892 D74 -3.05515 0.00000 0.00066 0.00039 0.00106 -3.05409 D75 -0.95946 0.00000 0.00068 0.00045 0.00113 -0.95834 D76 -3.10863 0.00000 0.00069 0.00046 0.00114 -3.10748 D77 1.16943 0.00000 0.00069 0.00042 0.00110 1.17053 D78 3.05780 0.00000 0.00070 0.00034 0.00103 3.05884 D79 0.95923 0.00000 0.00074 0.00033 0.00107 0.96030 D80 -1.12736 0.00000 0.00075 0.00032 0.00107 -1.12629 D81 -1.05433 0.00000 0.00078 0.00037 0.00116 -1.05317 D82 3.13028 0.00000 0.00082 0.00037 0.00119 3.13147 D83 1.04369 0.00000 0.00084 0.00036 0.00119 1.04489 D84 0.99286 0.00000 0.00080 0.00035 0.00115 0.99401 D85 -1.10571 0.00000 0.00084 0.00034 0.00118 -1.10453 D86 3.09088 0.00000 0.00085 0.00033 0.00118 3.09207 D87 3.07263 0.00000 0.00014 0.00053 0.00067 3.07331 D88 0.98821 0.00000 0.00015 0.00052 0.00066 0.98887 D89 -1.11745 0.00000 0.00014 0.00053 0.00067 -1.11678 D90 -1.06844 0.00000 0.00013 0.00052 0.00065 -1.06779 D91 3.13032 0.00000 0.00013 0.00051 0.00064 3.13096 D92 1.02466 0.00000 0.00013 0.00052 0.00065 1.02531 D93 0.94672 0.00000 0.00011 0.00053 0.00064 0.94736 D94 -1.13770 0.00000 0.00011 0.00051 0.00063 -1.13707 D95 3.03983 0.00000 0.00011 0.00052 0.00063 3.04046 D96 -3.08456 0.00000 -0.00085 -0.00163 -0.00248 -3.08704 D97 1.11508 0.00000 -0.00085 -0.00163 -0.00248 1.11260 D98 -0.99868 0.00000 -0.00083 -0.00164 -0.00248 -1.00116 D99 -0.92548 0.00000 -0.00077 -0.00177 -0.00254 -0.92802 D100 -3.00903 0.00000 -0.00077 -0.00176 -0.00254 -3.01156 D101 1.16039 0.00000 -0.00076 -0.00178 -0.00253 1.15786 D102 1.07050 0.00000 -0.00080 -0.00169 -0.00249 1.06801 D103 -1.01304 0.00000 -0.00080 -0.00169 -0.00249 -1.01552 D104 -3.12680 0.00000 -0.00078 -0.00170 -0.00249 -3.12929 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005875 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-2.415242D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005724 0.017034 0.009236 2 6 0 0.003192 1.423315 0.023386 3 6 0 1.169367 2.187169 0.030891 4 6 0 2.407959 1.549092 0.026100 5 6 0 2.457644 0.160941 0.004738 6 6 0 1.281644 -0.597110 -0.006282 7 8 0 1.488647 -1.954537 -0.032655 8 6 0 -1.315537 -0.790165 0.040013 9 6 0 -1.456623 -1.744080 -1.195440 10 6 0 -2.549357 0.137909 0.021371 11 6 0 -1.263449 -1.101780 -2.598858 12 6 0 -0.129315 -1.809911 -3.372380 13 6 0 0.270842 -1.141749 -4.691230 14 6 0 -2.580378 -1.092732 -3.392984 15 6 0 -1.393631 -1.664282 1.334791 16 6 0 -1.341531 -0.906646 2.665947 17 1 0 -0.943876 1.948136 0.030995 18 1 0 1.103886 3.270698 0.042717 19 1 0 3.329183 2.124190 0.034233 20 1 0 3.401463 -0.374408 -0.007521 21 1 0 0.648601 -2.411024 -0.150007 22 1 0 -0.775966 -2.602407 -1.104782 23 1 0 -2.453585 -2.197915 -1.129646 24 1 0 -2.599398 0.733659 -0.894288 25 1 0 -2.566549 0.827496 0.868222 26 1 0 -3.458437 -0.469800 0.072914 27 1 0 -0.948092 -0.059542 -2.454637 28 1 0 -0.429566 -2.850712 -3.564812 29 1 0 0.752615 -1.863748 -2.722700 30 1 0 1.122481 -1.658299 -5.145585 31 1 0 0.565023 -0.098208 -4.530617 32 1 0 -0.543179 -1.149809 -5.422725 33 1 0 -2.477474 -0.569208 -4.348146 34 1 0 -3.379679 -0.597892 -2.831957 35 1 0 -2.912872 -2.116077 -3.607696 36 1 0 -0.580808 -2.400066 1.337661 37 1 0 -2.322038 -2.248611 1.284345 38 1 0 -1.347107 -1.613392 3.501877 39 1 0 -2.200685 -0.242101 2.797129 40 1 0 -0.433237 -0.302428 2.745385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406354 0.000000 3 C 2.462523 1.394092 0.000000 4 C 2.849249 2.408055 1.393297 0.000000 5 C 2.456143 2.760121 2.401238 1.389203 0.000000 6 C 1.416116 2.391116 2.786790 2.424009 1.399193 7 O 2.467369 3.690474 4.154481 3.622706 2.327145 8 C 1.548628 2.576590 3.878060 4.397356 3.891368 9 C 2.586740 3.694453 4.884100 5.222273 4.515642 10 C 2.557968 2.857933 4.245995 5.154265 5.007082 11 C 3.108809 3.854431 4.863266 5.234191 4.713778 12 C 3.845945 4.690686 5.407909 5.410206 4.688448 13 C 4.848447 5.373898 5.847005 5.836188 5.341462 14 C 4.415269 4.967586 6.044937 6.599460 6.204666 15 C 2.557756 3.633752 4.806536 5.146895 4.464617 16 C 3.118717 3.770959 4.777010 5.201742 4.759780 17 H 2.152062 1.082790 2.126719 3.375509 3.842537 18 H 3.434154 2.150518 1.085570 2.159818 3.391857 19 H 3.935240 3.399053 2.160737 1.086028 2.148207 20 H 3.418267 3.844607 3.397854 2.165187 1.085147 21 H 2.516767 3.892142 4.631123 4.336920 3.148268 22 H 2.951872 4.252798 5.292837 5.352684 4.395835 23 H 3.500179 4.525322 5.805308 6.245832 5.565178 24 H 2.848959 2.844508 4.143940 5.156129 5.168165 25 H 2.830423 2.769895 4.062869 5.096626 5.141246 26 H 3.498782 3.945784 5.336462 6.204250 5.950000 27 H 2.643161 3.040461 3.963483 4.472677 4.206682 28 H 4.602962 5.597298 6.392645 6.348580 5.490694 29 H 3.399803 4.348265 4.915880 4.684394 3.800712 30 H 5.534082 6.121063 6.448700 6.219818 5.622999 31 H 4.575627 4.834214 5.137658 5.183983 4.921241 32 H 5.582922 6.048108 6.618925 6.758919 6.338798 33 H 5.049429 5.406861 6.330326 6.891203 6.620884 34 H 4.462226 4.866423 6.053617 6.802557 6.534294 35 H 5.113762 5.849399 6.958585 7.412771 6.861263 36 H 2.819771 4.084925 5.080698 5.123355 4.191376 37 H 3.489631 4.525456 5.782491 6.195046 5.503517 38 H 4.084970 4.810904 5.729280 6.015218 5.463915 39 H 3.564792 3.914631 4.991060 5.668031 5.446092 40 H 2.789490 3.252374 4.016829 4.346841 4.010368 6 7 8 9 10 6 C 0.000000 7 O 1.373373 0.000000 8 C 2.604757 3.037185 0.000000 9 C 3.198084 3.173481 1.567228 0.000000 10 C 3.900973 4.548267 1.544015 2.493307 0.000000 11 C 3.667920 3.858319 2.657716 1.555457 3.171118 12 C 3.846077 3.713824 3.753855 2.550519 4.600886 13 C 4.823597 4.883236 5.002486 3.945565 5.639118 14 C 5.160485 5.347101 3.671081 2.552700 3.629498 15 C 3.177173 3.203386 1.564170 2.532273 2.511706 16 C 3.757348 4.048510 2.628645 3.952829 3.089292 17 H 3.381214 4.599139 2.763423 3.924221 2.419625 18 H 3.872201 5.239925 4.726968 5.765175 4.812589 19 H 3.405809 4.475272 5.483331 6.275312 6.205056 20 H 2.131486 2.481190 4.735525 5.185378 5.972903 21 H 1.926573 0.963239 2.553650 2.443300 4.093088 22 H 3.075984 2.587986 2.210410 1.099199 3.452893 23 H 4.216214 4.099246 2.155230 1.097374 2.605780 24 H 4.197855 4.967990 2.200740 2.745145 1.093551 25 H 4.195575 4.999591 2.206307 3.479029 1.092237 26 H 4.742451 5.166162 2.166965 2.690682 1.094711 27 H 3.354869 3.923609 2.625282 2.163758 2.955276 28 H 4.546438 4.118107 4.245652 2.809520 5.126995 29 H 3.043546 2.790400 3.614197 2.688415 4.737044 30 H 5.250133 5.134578 5.795517 4.718345 6.588338 31 H 4.607826 4.952848 4.990588 4.233125 5.520481 32 H 5.742240 5.816250 5.528778 4.365487 5.943160 33 H 5.743129 6.022684 4.544762 3.515966 4.426947 34 H 5.450905 5.777299 3.542014 2.773099 3.061424 35 H 5.733359 5.672776 4.197058 2.842186 4.287507 36 H 2.919856 2.521687 2.194424 2.759343 3.471184 37 H 4.168896 4.042560 2.165288 2.674477 2.709659 38 H 4.500037 4.544315 3.558539 4.700411 4.077546 39 H 4.484613 4.954925 2.947126 4.330148 2.823263 40 H 3.255660 3.760400 2.887105 4.319234 3.477371 11 12 13 14 15 11 C 0.000000 12 C 1.544683 0.000000 13 C 2.594930 1.531643 0.000000 14 C 1.537863 2.553915 3.133257 0.000000 15 C 3.975795 4.876183 6.273470 4.907840 0.000000 16 C 5.268999 6.224689 7.535454 6.187085 1.532548 17 H 4.039831 5.135113 5.772550 4.862987 3.866747 18 H 5.630342 6.244699 6.524868 6.664635 5.679884 19 H 6.199380 6.248470 6.507672 7.550981 6.192652 20 H 5.385675 5.084224 5.685659 6.910844 5.143783 21 H 3.371487 3.369003 4.730377 4.762468 2.633051 22 H 2.172967 2.487611 4.011475 3.281903 2.685723 23 H 2.185526 3.253096 4.606828 2.521945 2.735272 24 H 2.838865 4.325737 5.115877 3.095084 3.488952 25 H 4.176221 5.556863 6.544938 4.673900 2.793275 26 H 3.515073 4.974836 6.087372 3.629253 2.698619 27 H 1.098412 2.139262 2.767547 2.147634 4.139258 28 H 2.164993 1.100203 2.163317 2.783166 5.132557 29 H 2.158807 1.096715 2.151394 3.486057 4.594496 30 H 3.533864 2.175831 1.094784 4.135535 6.951700 31 H 2.842913 2.180263 1.096046 3.489532 6.379022 32 H 2.914673 2.193384 1.094432 2.876332 6.830225 33 H 2.194881 2.829366 2.828206 1.094076 5.888096 34 H 2.187846 3.510828 4.132673 1.094760 4.737442 35 H 2.183380 2.810213 3.501342 1.097218 5.190413 36 H 4.200920 4.768293 6.217410 5.299661 1.096388 37 H 4.185104 5.165808 6.607243 4.824956 1.098146 38 H 6.122721 6.984056 8.364640 7.023613 2.168183 39 H 5.543838 6.694135 7.936834 6.259812 2.193711 40 H 5.467097 6.308084 7.516876 6.550906 2.183295 16 17 18 19 20 16 C 0.000000 17 H 3.905238 0.000000 18 H 5.505598 2.437752 0.000000 19 H 6.158527 4.276686 2.503298 0.000000 20 H 5.470530 4.927237 4.309082 2.499992 0.000000 21 H 3.762097 4.644462 5.703192 5.271397 3.427295 22 H 4.172993 4.693147 6.272477 6.363201 4.859926 23 H 4.160597 4.562461 6.628406 7.312702 6.234254 24 H 4.116808 2.252078 4.585723 6.159854 6.166401 25 H 2.782038 2.142394 4.485843 6.093982 6.150501 26 H 3.375789 3.488723 5.899748 7.266503 6.861035 27 H 5.205071 3.195177 4.640893 5.409089 5.000614 28 H 6.590405 6.018578 7.268934 7.199372 5.784736 29 H 5.859950 4.999138 5.842385 5.490267 4.075135 30 H 8.225350 6.638764 7.156385 6.782866 5.765573 31 H 7.488595 5.222317 5.705724 5.780786 5.346033 32 H 8.131612 6.284973 7.219749 7.449339 6.744322 33 H 7.113490 5.278809 6.844757 7.757377 7.310326 34 H 5.871654 4.540031 6.582712 7.786758 7.349236 35 H 6.579547 5.799555 7.647039 8.378947 7.474322 36 H 2.138538 4.554784 6.055794 6.120118 4.665971 37 H 2.161271 4.591612 6.613726 7.253997 6.159547 38 H 1.094668 4.989399 6.467417 6.918220 6.033231 39 H 1.094063 3.745425 5.553983 6.619091 6.266389 40 H 1.093795 3.562823 4.736496 5.233988 4.721080 21 22 23 24 25 21 H 0.000000 22 H 1.725577 0.000000 23 H 3.260163 1.725873 0.000000 24 H 4.581756 3.807696 2.944620 0.000000 25 H 4.675681 4.343175 3.627306 1.765312 0.000000 26 H 4.548165 3.623621 2.332865 1.766845 1.763791 27 H 3.659265 2.884077 2.931681 2.406381 3.801004 28 H 3.607861 2.496677 3.233084 4.968661 6.143916 29 H 2.632315 2.345173 3.595721 4.617966 5.581610 30 H 5.074146 4.563281 5.404369 6.135746 7.480241 31 H 4.954377 4.450349 5.008729 4.891672 6.309606 32 H 5.550906 4.561673 4.814427 5.318104 6.897809 33 H 5.548784 4.189086 3.607216 3.693435 5.400853 34 H 5.167915 3.712214 2.513083 2.477181 4.047744 35 H 4.972594 3.326779 2.521582 3.947384 5.368277 36 H 1.929954 2.458568 3.104152 4.344713 3.818468 37 H 3.302793 2.867654 2.418104 3.703688 3.113740 38 H 4.237372 4.746121 4.797600 5.138399 3.792244 39 H 4.637701 4.777634 4.394170 3.838964 2.235750 40 H 3.741637 4.497906 4.763459 4.360384 3.058021 26 27 28 29 30 26 H 0.000000 27 H 3.585897 0.000000 28 H 5.298665 3.048276 0.000000 29 H 5.243235 2.493877 1.755221 0.000000 30 H 7.044862 3.752932 2.515858 2.459549 0.000000 31 H 6.125259 2.569184 3.081926 2.533947 1.767153 32 H 6.258050 3.187818 2.521472 3.078787 1.763461 33 H 4.529673 2.486794 3.164302 3.840753 3.844699 34 H 2.908759 2.518890 3.783576 4.323215 5.171730 35 H 4.068753 3.069078 2.590046 3.779244 4.342665 36 H 3.688666 4.471518 4.925464 4.307225 6.744175 37 H 2.433749 4.545298 5.240067 5.065375 7.318277 38 H 4.186084 6.168770 7.232630 6.573954 8.993302 39 H 3.009176 5.402163 7.100423 6.466857 8.725581 40 H 4.040043 5.231089 6.805318 5.808952 8.156351 31 32 33 34 35 31 H 0.000000 32 H 1.769134 0.000000 33 H 3.084141 2.287644 0.000000 34 H 4.323865 3.881034 1.764548 0.000000 35 H 4.125449 3.137427 1.769362 1.767644 0.000000 36 H 6.406884 6.875128 6.267199 5.335468 5.475009 37 H 6.839089 7.025417 5.879584 4.559322 4.929372 38 H 8.394818 8.972721 7.999432 6.729044 7.297282 39 H 7.833627 8.434291 7.158113 5.762224 6.711243 40 H 7.347001 8.212683 7.387033 6.314710 7.056879 36 37 38 39 40 36 H 0.000000 37 H 1.748618 0.000000 38 H 2.426912 2.504285 0.000000 39 H 3.067713 2.515815 1.762300 0.000000 40 H 2.530523 3.080558 1.768068 1.769233 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 -0.948116 -0.104646 0.235864 2 6 0 -1.411714 -0.539010 1.490550 3 6 0 -2.024558 -1.775182 1.690030 4 6 0 -2.198481 -2.637467 0.609524 5 6 0 -1.748839 -2.252148 -0.647153 6 6 0 -1.131674 -1.010821 -0.836768 7 8 0 -0.736083 -0.771979 -2.130065 8 6 0 -0.307636 1.293668 0.054890 9 6 0 1.148216 1.209315 -0.519203 10 6 0 -0.207367 2.051069 1.396632 11 6 0 2.138272 0.267871 0.224381 12 6 0 2.707222 -0.797275 -0.738845 13 6 0 3.549247 -1.889577 -0.072660 14 6 0 3.253555 1.068388 0.917447 15 6 0 -1.161593 2.165015 -0.923957 16 6 0 -2.612529 2.426471 -0.505470 17 1 0 -1.294120 0.110320 2.349023 18 1 0 -2.362930 -2.055057 2.682823 19 1 0 -2.675479 -3.604180 0.741423 20 1 0 -1.857884 -2.897285 -1.512862 21 1 0 -0.224541 0.043221 -2.170106 22 1 0 1.132211 0.933287 -1.583060 23 1 0 1.543523 2.233000 -0.524662 24 1 0 0.436314 1.532087 2.112304 25 1 0 -1.181529 2.195226 1.869083 26 1 0 0.222936 3.042041 1.219975 27 1 0 1.576848 -0.271110 0.999501 28 1 0 3.306663 -0.291402 -1.510343 29 1 0 1.870184 -1.270142 -1.266622 30 1 0 3.858379 -2.642462 -0.804885 31 1 0 2.979283 -2.404125 0.709452 32 1 0 4.458388 -1.488874 0.386341 33 1 0 3.908478 0.424950 1.512480 34 1 0 2.839728 1.826891 1.589698 35 1 0 3.877305 1.587280 0.178816 36 1 0 -1.179273 1.701324 -1.917308 37 1 0 -0.641536 3.123480 -1.053610 38 1 0 -3.131988 2.995403 -1.283144 39 1 0 -2.677617 3.007080 0.419533 40 1 0 -3.158701 1.490837 -0.354903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941489 0.4388249 0.3409413 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 1181.2255276684 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) = -661.312203841 A.U. after 7 cycles Convg = 0.2919D-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 0.000000606 0.000001872 -0.000001286 2 6 0.000001169 -0.000002916 -0.000000406 3 6 0.000005227 -0.000001254 -0.000000384 4 6 0.000001822 -0.000002748 0.000001911 5 6 -0.000000761 -0.000004804 0.000002417 6 6 0.000001014 -0.000008065 0.000000310 7 8 -0.000003825 0.000000355 0.000003875 8 6 -0.000003803 0.000003065 -0.000001439 9 6 -0.000006990 -0.000000693 0.000003786 10 6 0.000001458 0.000005146 -0.000003275 11 6 -0.000001118 0.000002322 -0.000002480 12 6 -0.000003265 -0.000006460 0.000001089 13 6 0.000002222 -0.000004733 0.000000493 14 6 0.000001645 0.000006160 -0.000000894 15 6 -0.000004884 0.000002891 0.000000297 16 6 -0.000004849 0.000003967 -0.000000124 17 1 0.000002775 0.000001213 -0.000002074 18 1 0.000005216 -0.000002071 -0.000000935 19 1 0.000003895 -0.000006079 0.000002079 20 1 -0.000000173 -0.000005735 0.000003875 21 1 -0.000004047 -0.000001832 0.000002279 22 1 0.000002019 0.000004897 0.000002467 23 1 -0.000000404 -0.000001497 -0.000002634 24 1 0.000002417 0.000004846 -0.000002402 25 1 -0.000000062 0.000003627 -0.000002573 26 1 -0.000000879 0.000005069 -0.000004663 27 1 0.000010085 -0.000002679 -0.000001266 28 1 -0.000000324 -0.000002654 0.000003172 29 1 0.000000606 -0.000001955 0.000001925 30 1 0.000003016 -0.000005732 0.000002639 31 1 0.000004322 -0.000004145 0.000000852 32 1 0.000003651 -0.000003363 0.000000193 33 1 0.000002923 0.000002645 -0.000001465 34 1 0.000001429 0.000001507 -0.000001530 35 1 0.000001292 0.000001964 -0.000003459 36 1 -0.000005595 0.000001142 0.000003668 37 1 -0.000004841 0.000004802 -0.000002316 38 1 -0.000004197 0.000004071 0.000000048 39 1 -0.000004236 0.000003833 -0.000000929 40 1 -0.000004555 0.000004023 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010085 RMS 0.000003333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004139 RMS 0.000001056 Search for a local minimum. Step number 22 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 13 12 15 16 17 18 19 21 14 22 Trust test= 1.67D-01 RLast= 6.29D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00138 0.00178 0.00262 0.00325 0.00403 Eigenvalues --- 0.00435 0.00480 0.00589 0.00735 0.01200 Eigenvalues --- 0.01489 0.02041 0.02161 0.02204 0.02214 Eigenvalues --- 0.02224 0.02244 0.02272 0.03150 0.03395 Eigenvalues --- 0.03434 0.03546 0.04033 0.04581 0.04722 Eigenvalues --- 0.04778 0.04876 0.05214 0.05295 0.05413 Eigenvalues --- 0.05429 0.05468 0.05555 0.05598 0.05624 Eigenvalues --- 0.05649 0.05778 0.06592 0.06902 0.08774 Eigenvalues --- 0.09092 0.09166 0.12500 0.12824 0.13340 Eigenvalues --- 0.15165 0.15719 0.15743 0.15928 0.15978 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16004 0.16008 0.16040 0.16056 0.16105 Eigenvalues --- 0.16114 0.16346 0.16793 0.17304 0.18775 Eigenvalues --- 0.20244 0.21535 0.22148 0.23108 0.23214 Eigenvalues --- 0.23610 0.24228 0.25588 0.27811 0.28177 Eigenvalues --- 0.29017 0.29421 0.29719 0.29809 0.30120 Eigenvalues --- 0.31713 0.33115 0.33702 0.33827 0.33925 Eigenvalues --- 0.34002 0.34116 0.34200 0.34271 0.34340 Eigenvalues --- 0.34371 0.34441 0.34464 0.34469 0.34479 Eigenvalues --- 0.34497 0.34546 0.34589 0.34653 0.34834 Eigenvalues --- 0.35308 0.35441 0.35449 0.35613 0.35865 Eigenvalues --- 0.38196 0.43783 0.45180 0.46353 0.47361 Eigenvalues --- 0.47500 0.48726 0.53495 0.584251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.43163454D-07. Quartic linear search produced a step of -0.62940. Iteration 1 RMS(Cart)= 0.00160872 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000151 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 2.65762 0.00000 -0.00001 0.00001 0.00000 2.65763 R2 2.67607 0.00000 0.00001 0.00002 0.00003 2.67610 R3 2.92648 0.00000 0.00000 0.00003 0.00002 2.92651 R4 2.63445 0.00000 0.00000 0.00000 0.00000 2.63445 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04617 R6 2.63295 0.00000 0.00000 0.00000 0.00000 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00000 -0.00001 0.00000 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64409 0.00000 0.00000 0.00001 0.00001 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59530 0.00000 -0.00002 -0.00001 -0.00003 2.59527 R13 1.82026 0.00000 -0.00001 -0.00001 -0.00001 1.82025 R14 2.96163 0.00000 -0.00001 -0.00001 -0.00002 2.96161 R15 2.91776 0.00000 0.00000 -0.00002 -0.00002 2.91774 R16 2.95585 0.00000 0.00000 0.00001 0.00001 2.95587 R17 2.93939 0.00000 0.00002 -0.00002 0.00000 2.93939 R18 2.07718 0.00000 -0.00002 -0.00002 -0.00004 2.07715 R19 2.07374 0.00000 0.00000 0.00001 0.00001 2.07374 R20 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R21 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R22 2.06870 0.00000 0.00000 0.00000 0.00000 2.06871 R23 2.91903 0.00000 -0.00001 0.00002 0.00001 2.91903 R24 2.90614 0.00000 0.00000 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89439 0.00000 0.00000 -0.00001 -0.00001 2.89438 R27 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 R28 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00001 0.00001 2.07124 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00000 0.00000 2.06751 R33 2.06880 0.00000 0.00000 -0.00003 -0.00002 2.06877 R34 2.07344 0.00000 0.00000 0.00001 0.00001 2.07345 R35 2.89610 0.00000 0.00001 0.00000 0.00001 2.89611 R36 2.07187 0.00000 0.00001 0.00000 0.00002 2.07189 R37 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 A1 2.02127 0.00000 0.00001 -0.00002 -0.00001 2.02126 A2 2.11703 0.00000 0.00000 -0.00003 -0.00004 2.11699 A3 2.14466 0.00000 0.00000 0.00005 0.00005 2.14471 A4 2.14891 0.00000 0.00001 0.00002 0.00002 2.14893 A5 2.07866 0.00000 -0.00001 0.00000 -0.00001 2.07865 A6 2.05561 0.00000 0.00000 -0.00001 -0.00001 2.05560 A7 2.08597 0.00000 -0.00001 0.00000 -0.00001 2.08596 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10687 0.00000 0.00001 0.00000 0.00001 2.10688 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10776 0.00000 0.00001 0.00000 0.00001 2.10777 A12 2.09315 0.00000 -0.00001 0.00000 -0.00001 2.09314 A13 2.10764 0.00000 0.00001 0.00001 0.00002 2.10767 A14 2.12263 0.00000 -0.00001 0.00000 -0.00001 2.12262 A15 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05290 A16 2.12026 0.00000 -0.00002 -0.00001 -0.00002 2.12024 A17 2.17082 0.00000 0.00002 0.00004 0.00006 2.17088 A18 1.99211 0.00000 0.00000 -0.00004 -0.00004 1.99206 A19 1.91696 0.00000 0.00003 0.00002 0.00005 1.91701 A20 1.95886 0.00000 -0.00004 -0.00005 -0.00009 1.95877 A21 1.94790 0.00000 0.00001 -0.00001 0.00000 1.94790 A22 1.92872 0.00000 0.00004 -0.00005 -0.00001 1.92871 A23 1.85918 0.00000 0.00003 0.00011 0.00014 1.85931 A24 1.88378 0.00000 0.00003 -0.00006 -0.00003 1.88375 A25 1.88179 0.00000 -0.00007 0.00007 0.00000 1.88179 A26 2.03614 0.00000 -0.00003 0.00009 0.00006 2.03621 A27 1.93320 0.00000 -0.00001 -0.00016 -0.00017 1.93303 A28 1.86110 0.00000 0.00000 0.00014 0.00014 1.86124 A29 1.89648 0.00000 -0.00002 -0.00008 -0.00010 1.89638 A30 1.91527 0.00000 -0.00002 0.00002 0.00000 1.91527 A31 1.80769 0.00000 0.00009 -0.00002 0.00007 1.80776 A32 1.95426 0.00000 0.00002 -0.00002 0.00000 1.95426 A33 1.96352 0.00000 -0.00001 -0.00001 -0.00002 1.96351 A34 1.90641 0.00000 -0.00001 0.00002 0.00001 1.90642 A35 1.88025 0.00000 0.00001 -0.00001 0.00000 1.88025 A36 1.87953 0.00000 -0.00001 0.00003 0.00002 1.87955 A37 1.87644 0.00000 0.00000 0.00000 -0.00001 1.87643 A38 1.93232 0.00000 -0.00004 -0.00013 -0.00017 1.93215 A39 1.94120 0.00000 0.00001 0.00012 0.00013 1.94132 A40 1.88494 0.00000 0.00000 0.00002 0.00002 1.88496 A41 1.95287 0.00000 0.00003 -0.00006 -0.00003 1.95285 A42 1.86496 0.00000 0.00000 -0.00001 -0.00001 1.86495 A43 1.88396 0.00000 -0.00001 0.00007 0.00006 1.88402 A44 2.00758 0.00000 0.00002 0.00003 0.00005 2.00763 A45 1.89747 0.00000 -0.00001 0.00001 0.00000 1.89747 A46 1.89261 0.00000 -0.00002 -0.00005 -0.00007 1.89253 A47 1.91068 0.00000 0.00000 0.00000 -0.00001 1.91067 A48 1.89801 0.00000 0.00002 0.00001 0.00003 1.89804 A49 1.85108 0.00000 -0.00001 0.00001 0.00000 1.85108 A50 1.93346 0.00000 -0.00001 0.00000 0.00000 1.93346 A51 1.93830 0.00000 0.00001 0.00001 0.00002 1.93832 A52 1.95842 0.00000 0.00001 0.00000 0.00000 1.95842 A53 1.87680 0.00000 -0.00001 -0.00001 -0.00002 1.87678 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88030 0.00000 0.00000 0.00000 -0.00001 1.88030 A56 1.95313 0.00000 0.00001 -0.00006 -0.00005 1.95308 A57 1.94256 0.00000 -0.00002 0.00009 0.00007 1.94263 A58 1.93378 0.00000 0.00002 -0.00004 -0.00003 1.93375 A59 1.87526 0.00000 0.00000 0.00002 0.00002 1.87528 A60 1.87963 0.00000 0.00000 -0.00001 -0.00001 1.87963 A61 1.87613 0.00000 -0.00001 -0.00001 -0.00001 1.87611 A62 2.02754 0.00000 -0.00002 0.00002 0.00000 2.02754 A63 1.91791 0.00000 0.00007 -0.00005 0.00002 1.91793 A64 1.87711 0.00000 -0.00001 0.00003 0.00002 1.87713 A65 1.87999 0.00000 0.00001 -0.00002 0.00000 1.87998 A66 1.90890 0.00000 -0.00001 0.00001 0.00000 1.90889 A67 1.84398 0.00000 -0.00004 0.00001 -0.00003 1.84395 A68 1.92191 0.00000 0.00002 0.00000 0.00002 1.92193 A69 1.95814 0.00000 -0.00002 0.00001 -0.00001 1.95813 A70 1.94379 0.00000 0.00000 0.00000 0.00000 1.94378 A71 1.87192 0.00000 0.00000 -0.00001 0.00000 1.87192 A72 1.88117 0.00000 0.00000 -0.00001 -0.00002 1.88116 A73 1.88374 0.00000 0.00001 0.00001 0.00002 1.88376 D1 -0.00717 0.00000 0.00002 0.00006 0.00008 -0.00709 D2 3.13673 0.00000 0.00000 0.00003 0.00003 3.13676 D3 3.11235 0.00000 0.00011 0.00006 0.00017 3.11252 D4 -0.02694 0.00000 0.00009 0.00003 0.00012 -0.02681 D5 0.01007 0.00000 -0.00002 -0.00009 -0.00011 0.00996 D6 -3.13170 0.00000 0.00009 -0.00011 -0.00002 -3.13172 D7 -3.10906 0.00000 -0.00012 -0.00009 -0.00020 -3.10926 D8 0.03235 0.00000 -0.00001 -0.00011 -0.00011 0.03224 D9 2.13034 0.00000 -0.00021 0.00051 0.00031 2.13064 D10 0.04473 0.00000 -0.00022 0.00041 0.00019 0.04492 D11 -2.04914 0.00000 -0.00017 0.00037 0.00020 -2.04894 D12 -1.03492 0.00000 -0.00011 0.00051 0.00040 -1.03451 D13 -3.12053 0.00000 -0.00012 0.00041 0.00029 -3.12024 D14 1.06879 0.00000 -0.00007 0.00037 0.00030 1.06909 D15 -0.00150 0.00000 0.00000 0.00001 0.00001 -0.00150 D16 -3.14062 0.00000 -0.00001 0.00000 -0.00002 -3.14064 D17 3.13781 0.00000 0.00002 0.00003 0.00006 3.13787 D18 -0.00131 0.00000 0.00001 0.00002 0.00003 -0.00127 D19 0.00757 0.00000 -0.00002 -0.00005 -0.00007 0.00750 D20 -3.13896 0.00000 -0.00001 -0.00002 -0.00003 -3.13899 D21 -3.13652 0.00000 -0.00001 -0.00004 -0.00005 -3.13657 D22 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00013 D23 -0.00468 0.00000 0.00002 0.00003 0.00004 -0.00463 D24 3.13310 0.00000 0.00002 0.00005 0.00008 3.13318 D25 -3.14137 0.00000 0.00001 -0.00001 0.00000 -3.14137 D26 -0.00359 0.00000 0.00001 0.00002 0.00003 -0.00355 D27 -0.00446 0.00000 0.00000 0.00005 0.00005 -0.00442 D28 3.13729 0.00000 -0.00010 0.00007 -0.00003 3.13726 D29 3.14079 0.00000 0.00000 0.00002 0.00002 3.14081 D30 -0.00064 0.00000 -0.00010 0.00004 -0.00006 -0.00070 D31 0.12306 0.00000 -0.00103 -0.00045 -0.00147 0.12158 D32 -3.01870 0.00000 -0.00093 -0.00047 -0.00139 -3.02009 D33 -0.90813 0.00000 -0.00008 -0.00010 -0.00018 -0.90831 D34 1.27317 0.00000 -0.00014 -0.00028 -0.00042 1.27276 D35 -3.05458 0.00000 -0.00004 -0.00030 -0.00034 -3.05493 D36 1.22862 0.00000 -0.00008 -0.00007 -0.00015 1.22847 D37 -2.87327 0.00000 -0.00014 -0.00025 -0.00038 -2.87365 D38 -0.91784 0.00000 -0.00004 -0.00027 -0.00031 -0.91815 D39 -3.03763 0.00000 -0.00013 0.00004 -0.00010 -3.03773 D40 -0.85633 0.00000 -0.00019 -0.00014 -0.00033 -0.85666 D41 1.09909 0.00000 -0.00009 -0.00017 -0.00026 1.09884 D42 1.08925 0.00000 0.00035 -0.00065 -0.00029 1.08896 D43 -1.03140 0.00000 0.00033 -0.00061 -0.00028 -1.03168 D44 -3.11365 0.00000 0.00035 -0.00062 -0.00026 -3.11391 D45 -1.05438 0.00000 0.00038 -0.00066 -0.00027 -1.05465 D46 3.10815 0.00000 0.00036 -0.00062 -0.00026 3.10789 D47 1.02591 0.00000 0.00038 -0.00062 -0.00024 1.02566 D48 -3.07265 0.00000 0.00037 -0.00068 -0.00031 -3.07296 D49 1.08988 0.00000 0.00035 -0.00064 -0.00029 1.08958 D50 -0.99237 0.00000 0.00037 -0.00064 -0.00028 -0.99265 D51 1.04221 0.00000 0.00004 0.00071 0.00075 1.04296 D52 -1.09702 0.00000 -0.00002 0.00076 0.00074 -1.09628 D53 -3.09613 0.00000 0.00000 0.00076 0.00076 -3.09537 D54 -3.09298 0.00000 0.00003 0.00058 0.00062 -3.09236 D55 1.05097 0.00000 -0.00002 0.00063 0.00061 1.05157 D56 -0.94814 0.00000 -0.00001 0.00063 0.00062 -0.94751 D57 -1.09094 0.00000 0.00004 0.00072 0.00076 -1.09018 D58 3.05301 0.00000 -0.00001 0.00077 0.00075 3.05376 D59 1.05391 0.00000 0.00000 0.00077 0.00077 1.05468 D60 2.13781 0.00000 -0.00040 0.00230 0.00190 2.13971 D61 -1.96264 0.00000 -0.00038 0.00222 0.00184 -1.96080 D62 0.10160 0.00000 -0.00038 0.00238 0.00199 0.10359 D63 -0.06193 0.00000 -0.00035 0.00252 0.00216 -0.05977 D64 2.12080 0.00000 -0.00033 0.00244 0.00210 2.12291 D65 -2.09814 0.00000 -0.00034 0.00259 0.00226 -2.09588 D66 -2.02721 0.00000 -0.00044 0.00257 0.00214 -2.02507 D67 0.15553 0.00000 -0.00042 0.00249 0.00207 0.15760 D68 2.21977 0.00000 -0.00042 0.00265 0.00223 2.22200 D69 -3.00685 0.00000 -0.00022 -0.00092 -0.00113 -3.00798 D70 1.12719 0.00000 -0.00022 -0.00094 -0.00116 1.12603 D71 -0.87798 0.00000 -0.00019 -0.00093 -0.00112 -0.87910 D72 1.10022 0.00000 -0.00022 -0.00093 -0.00116 1.09907 D73 -1.04892 0.00000 -0.00023 -0.00096 -0.00118 -1.05011 D74 -3.05409 0.00000 -0.00020 -0.00094 -0.00115 -3.05524 D75 -0.95834 0.00000 -0.00024 -0.00097 -0.00121 -0.95955 D76 -3.10748 0.00000 -0.00024 -0.00100 -0.00124 -3.10872 D77 1.17053 0.00000 -0.00021 -0.00098 -0.00120 1.16933 D78 3.05884 0.00000 -0.00016 -0.00092 -0.00108 3.05776 D79 0.96030 0.00000 -0.00016 -0.00097 -0.00113 0.95917 D80 -1.12629 0.00000 -0.00015 -0.00099 -0.00114 -1.12743 D81 -1.05317 0.00000 -0.00018 -0.00104 -0.00122 -1.05440 D82 3.13147 0.00000 -0.00018 -0.00109 -0.00127 3.13020 D83 1.04489 0.00000 -0.00017 -0.00111 -0.00128 1.04361 D84 0.99401 0.00000 -0.00016 -0.00105 -0.00121 0.99280 D85 -1.10453 0.00000 -0.00016 -0.00110 -0.00126 -1.10579 D86 3.09207 0.00000 -0.00015 -0.00112 -0.00127 3.09080 D87 3.07331 0.00000 -0.00032 -0.00023 -0.00055 3.07275 D88 0.98887 0.00000 -0.00032 -0.00023 -0.00054 0.98833 D89 -1.11678 0.00000 -0.00032 -0.00023 -0.00055 -1.11733 D90 -1.06779 0.00000 -0.00032 -0.00020 -0.00052 -1.06831 D91 3.13096 0.00000 -0.00031 -0.00020 -0.00051 3.13045 D92 1.02531 0.00000 -0.00032 -0.00020 -0.00052 1.02479 D93 0.94736 0.00000 -0.00032 -0.00019 -0.00051 0.94685 D94 -1.13707 0.00000 -0.00032 -0.00019 -0.00050 -1.13758 D95 3.04046 0.00000 -0.00032 -0.00019 -0.00051 3.03995 D96 -3.08704 0.00000 0.00097 0.00120 0.00217 -3.08487 D97 1.11260 0.00000 0.00097 0.00120 0.00217 1.11478 D98 -1.00116 0.00000 0.00098 0.00118 0.00216 -0.99900 D99 -0.92802 0.00000 0.00106 0.00113 0.00219 -0.92583 D100 -3.01156 0.00000 0.00106 0.00114 0.00219 -3.00937 D101 1.15786 0.00000 0.00107 0.00112 0.00218 1.16004 D102 1.06801 0.00000 0.00101 0.00114 0.00215 1.07016 D103 -1.01552 0.00000 0.00101 0.00114 0.00215 -1.01338 D104 -3.12929 0.00000 0.00102 0.00112 0.00214 -3.12715 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006405 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-4.274174D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4161 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5486 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0828 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(4,19) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3734 -DE/DX = 0.0 ! ! R13 R(7,21) 0.9632 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5672 -DE/DX = 0.0 ! ! R15 R(8,10) 1.544 -DE/DX = 0.0 ! ! R16 R(8,15) 1.5642 -DE/DX = 0.0 ! ! R17 R(9,11) 1.5555 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0992 -DE/DX = 0.0 ! ! R19 R(9,23) 1.0974 -DE/DX = 0.0 ! ! R20 R(10,24) 1.0936 -DE/DX = 0.0 ! ! R21 R(10,25) 1.0922 -DE/DX = 0.0 ! ! R22 R(10,26) 1.0947 -DE/DX = 0.0 ! ! R23 R(11,12) 1.5447 -DE/DX = 0.0 ! ! R24 R(11,14) 1.5379 -DE/DX = 0.0 ! ! R25 R(11,27) 1.0984 -DE/DX = 0.0 ! ! R26 R(12,13) 1.5316 -DE/DX = 0.0 ! ! R27 R(12,28) 1.1002 -DE/DX = 0.0 ! ! R28 R(12,29) 1.0967 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0948 -DE/DX = 0.0 ! ! R30 R(13,31) 1.096 -DE/DX = 0.0 ! ! R31 R(13,32) 1.0944 -DE/DX = 0.0 ! ! R32 R(14,33) 1.0941 -DE/DX = 0.0 ! ! R33 R(14,34) 1.0948 -DE/DX = 0.0 ! ! R34 R(14,35) 1.0972 -DE/DX = 0.0 ! ! R35 R(15,16) 1.5325 -DE/DX = 0.0 ! ! R36 R(15,36) 1.0964 -DE/DX = 0.0 ! ! R37 R(15,37) 1.0981 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0947 -DE/DX = 0.0 ! ! R39 R(16,39) 1.0941 -DE/DX = 0.0 ! ! R40 R(16,40) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8102 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.2968 -DE/DX = 0.0 ! ! A3 A(6,1,8) 122.8802 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1233 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.0986 -DE/DX = 0.0 ! ! A6 A(3,2,17) 117.778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5171 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.7683 -DE/DX = 0.0 ! ! A9 A(4,3,18) 120.7145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.7657 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.9285 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.759 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.6178 -DE/DX = 0.0 ! ! A15 A(6,5,20) 117.6229 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.482 -DE/DX = 0.0 ! ! A17 A(1,6,7) 124.3788 -DE/DX = 0.0 ! ! A18 A(5,6,7) 114.1392 -DE/DX = 0.0 ! ! A19 A(6,7,21) 109.834 -DE/DX = 0.0 ! ! A20 A(1,8,9) 112.2344 -DE/DX = 0.0 ! ! A21 A(1,8,10) 111.6067 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.5077 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.523 -DE/DX = 0.0 ! ! A24 A(9,8,15) 107.9326 -DE/DX = 0.0 ! ! A25 A(10,8,15) 107.8185 -DE/DX = 0.0 ! ! A26 A(8,9,11) 116.6625 -DE/DX = 0.0 ! ! A27 A(8,9,22) 110.7643 -DE/DX = 0.0 ! ! A28 A(8,9,23) 106.6332 -DE/DX = 0.0 ! ! A29 A(11,9,22) 108.6603 -DE/DX = 0.0 ! ! A30 A(11,9,23) 109.7367 -DE/DX = 0.0 ! ! A31 A(22,9,23) 103.5731 -DE/DX = 0.0 ! ! A32 A(8,10,24) 111.9708 -DE/DX = 0.0 ! ! A33 A(8,10,25) 112.5016 -DE/DX = 0.0 ! ! A34 A(8,10,26) 109.2292 -DE/DX = 0.0 ! ! A35 A(24,10,25) 107.7303 -DE/DX = 0.0 ! ! A36 A(24,10,26) 107.6891 -DE/DX = 0.0 ! ! A37 A(25,10,26) 107.5122 -DE/DX = 0.0 ! ! A38 A(9,11,12) 110.7137 -DE/DX = 0.0 ! ! A39 A(9,11,14) 111.2223 -DE/DX = 0.0 ! ! A40 A(9,11,27) 107.9993 -DE/DX = 0.0 ! ! A41 A(12,11,14) 111.8914 -DE/DX = 0.0 ! ! A42 A(12,11,27) 106.8545 -DE/DX = 0.0 ! ! A43 A(14,11,27) 107.9432 -DE/DX = 0.0 ! ! A44 A(11,12,13) 115.0259 -DE/DX = 0.0 ! ! A45 A(11,12,28) 108.7171 -DE/DX = 0.0 ! ! A46 A(11,12,29) 108.4383 -DE/DX = 0.0 ! ! A47 A(13,12,28) 109.474 -DE/DX = 0.0 ! ! A48 A(13,12,29) 108.748 -DE/DX = 0.0 ! ! A49 A(28,12,29) 106.0592 -DE/DX = 0.0 ! ! A50 A(12,13,30) 110.7791 -DE/DX = 0.0 ! ! A51 A(12,13,31) 111.0563 -DE/DX = 0.0 ! ! A52 A(12,13,32) 112.209 -DE/DX = 0.0 ! ! A53 A(30,13,31) 107.5327 -DE/DX = 0.0 ! ! A54 A(30,13,32) 107.3213 -DE/DX = 0.0 ! ! A55 A(31,13,32) 107.7334 -DE/DX = 0.0 ! ! A56 A(11,14,33) 111.9063 -DE/DX = 0.0 ! ! A57 A(11,14,34) 111.3003 -DE/DX = 0.0 ! ! A58 A(11,14,35) 110.7972 -DE/DX = 0.0 ! ! A59 A(33,14,34) 107.4444 -DE/DX = 0.0 ! ! A60 A(33,14,35) 107.6951 -DE/DX = 0.0 ! ! A61 A(34,14,35) 107.4942 -DE/DX = 0.0 ! ! A62 A(8,15,16) 116.1696 -DE/DX = 0.0 ! ! A63 A(8,15,36) 109.8883 -DE/DX = 0.0 ! ! A64 A(8,15,37) 107.5504 -DE/DX = 0.0 ! ! A65 A(16,15,36) 107.7154 -DE/DX = 0.0 ! ! A66 A(16,15,37) 109.3717 -DE/DX = 0.0 ! ! A67 A(36,15,37) 105.6523 -DE/DX = 0.0 ! ! A68 A(15,16,38) 110.1172 -DE/DX = 0.0 ! ! A69 A(15,16,39) 112.1933 -DE/DX = 0.0 ! ! A70 A(15,16,40) 111.3707 -DE/DX = 0.0 ! ! A71 A(38,16,39) 107.2533 -DE/DX = 0.0 ! ! A72 A(38,16,40) 107.7833 -DE/DX = 0.0 ! ! A73 A(39,16,40) 107.9305 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4108 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.7213 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.3245 -DE/DX = 0.0 ! ! D4 D(8,1,2,17) -1.5434 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.577 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4331 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.1362 -DE/DX = 0.0 ! ! D8 D(8,1,6,7) 1.8538 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 122.0594 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 2.5626 -DE/DX = 0.0 ! ! D11 D(2,1,8,15) -117.4071 -DE/DX = 0.0 ! ! D12 D(6,1,8,9) -59.2964 -DE/DX = 0.0 ! ! D13 D(6,1,8,10) -178.7931 -DE/DX = 0.0 ! ! D14 D(6,1,8,15) 61.2371 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0861 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -179.9444 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 179.7835 -DE/DX = 0.0 ! ! D18 D(17,2,3,18) -0.0749 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.4338 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) -179.8494 -DE/DX = 0.0 ! ! D21 D(18,3,4,5) -179.7092 -DE/DX = 0.0 ! ! D22 D(18,3,4,19) 0.0076 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2679 -DE/DX = 0.0 ! ! D24 D(3,4,5,20) 179.5136 -DE/DX = 0.0 ! ! D25 D(19,4,5,6) -179.9871 -DE/DX = 0.0 ! ! D26 D(19,4,5,20) -0.2056 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.2558 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 179.7532 -DE/DX = 0.0 ! ! D29 D(20,5,6,1) 179.9541 -DE/DX = 0.0 ! ! D30 D(20,5,6,7) -0.0368 -DE/DX = 0.0 ! ! D31 D(1,6,7,21) 7.0507 -DE/DX = 0.0 ! ! D32 D(5,6,7,21) -172.9587 -DE/DX = 0.0 ! ! D33 D(1,8,9,11) -52.0318 -DE/DX = 0.0 ! ! D34 D(1,8,9,22) 72.9475 -DE/DX = 0.0 ! ! D35 D(1,8,9,23) -175.0148 -DE/DX = 0.0 ! ! D36 D(10,8,9,11) 70.3947 -DE/DX = 0.0 ! ! D37 D(10,8,9,22) -164.626 -DE/DX = 0.0 ! ! D38 D(10,8,9,23) -52.5883 -DE/DX = 0.0 ! ! D39 D(15,8,9,11) -174.0436 -DE/DX = 0.0 ! ! D40 D(15,8,9,22) -49.0643 -DE/DX = 0.0 ! ! D41 D(15,8,9,23) 62.9734 -DE/DX = 0.0 ! ! D42 D(1,8,10,24) 62.4097 -DE/DX = 0.0 ! ! D43 D(1,8,10,25) -59.0949 -DE/DX = 0.0 ! ! D44 D(1,8,10,26) -178.3989 -DE/DX = 0.0 ! ! D45 D(9,8,10,24) -60.4113 -DE/DX = 0.0 ! ! D46 D(9,8,10,25) 178.084 -DE/DX = 0.0 ! ! D47 D(9,8,10,26) 58.7801 -DE/DX = 0.0 ! ! D48 D(15,8,10,24) -176.0499 -DE/DX = 0.0 ! ! D49 D(15,8,10,25) 62.4455 -DE/DX = 0.0 ! ! D50 D(15,8,10,26) -56.8585 -DE/DX = 0.0 ! ! D51 D(1,8,15,16) 59.7145 -DE/DX = 0.0 ! ! D52 D(1,8,15,36) -62.8548 -DE/DX = 0.0 ! ! D53 D(1,8,15,37) -177.3949 -DE/DX = 0.0 ! ! D54 D(9,8,15,16) -177.2147 -DE/DX = 0.0 ! ! D55 D(9,8,15,36) 60.216 -DE/DX = 0.0 ! ! D56 D(9,8,15,37) -54.3242 -DE/DX = 0.0 ! ! D57 D(10,8,15,16) -62.5062 -DE/DX = 0.0 ! ! D58 D(10,8,15,36) 174.9245 -DE/DX = 0.0 ! ! D59 D(10,8,15,37) 60.3843 -DE/DX = 0.0 ! ! D60 D(8,9,11,12) 122.4874 -DE/DX = 0.0 ! ! D61 D(8,9,11,14) -112.451 -DE/DX = 0.0 ! ! D62 D(8,9,11,27) 5.8213 -DE/DX = 0.0 ! ! D63 D(22,9,11,12) -3.5485 -DE/DX = 0.0 ! ! D64 D(22,9,11,14) 121.5131 -DE/DX = 0.0 ! ! D65 D(22,9,11,27) -120.2146 -DE/DX = 0.0 ! ! D66 D(23,9,11,12) -116.1505 -DE/DX = 0.0 ! ! D67 D(23,9,11,14) 8.9111 -DE/DX = 0.0 ! ! D68 D(23,9,11,27) 127.1834 -DE/DX = 0.0 ! ! D69 D(9,11,12,13) -172.2796 -DE/DX = 0.0 ! ! D70 D(9,11,12,28) 64.5835 -DE/DX = 0.0 ! ! D71 D(9,11,12,29) -50.3044 -DE/DX = 0.0 ! ! D72 D(14,11,12,13) 63.0382 -DE/DX = 0.0 ! ! D73 D(14,11,12,28) -60.0988 -DE/DX = 0.0 ! ! D74 D(14,11,12,29) -174.9866 -DE/DX = 0.0 ! ! D75 D(27,11,12,13) -54.9087 -DE/DX = 0.0 ! ! D76 D(27,11,12,28) -178.0457 -DE/DX = 0.0 ! ! D77 D(27,11,12,29) 67.0665 -DE/DX = 0.0 ! ! D78 D(9,11,14,33) 175.2585 -DE/DX = 0.0 ! ! D79 D(9,11,14,34) 55.021 -DE/DX = 0.0 ! ! D80 D(9,11,14,35) -64.5315 -DE/DX = 0.0 ! ! D81 D(12,11,14,33) -60.3424 -DE/DX = 0.0 ! ! D82 D(12,11,14,34) 179.4201 -DE/DX = 0.0 ! ! D83 D(12,11,14,35) 59.8676 -DE/DX = 0.0 ! ! D84 D(27,11,14,33) 56.9524 -DE/DX = 0.0 ! ! D85 D(27,11,14,34) -63.2851 -DE/DX = 0.0 ! ! D86 D(27,11,14,35) 177.1624 -DE/DX = 0.0 ! ! D87 D(11,12,13,30) 176.0874 -DE/DX = 0.0 ! ! D88 D(11,12,13,31) 56.6584 -DE/DX = 0.0 ! ! D89 D(11,12,13,32) -63.9867 -DE/DX = 0.0 ! ! D90 D(28,12,13,30) -61.1801 -DE/DX = 0.0 ! ! D91 D(28,12,13,31) 179.3909 -DE/DX = 0.0 ! ! D92 D(28,12,13,32) 58.7458 -DE/DX = 0.0 ! ! D93 D(29,12,13,30) 54.2796 -DE/DX = 0.0 ! ! D94 D(29,12,13,31) -65.1494 -DE/DX = 0.0 ! ! D95 D(29,12,13,32) 174.2055 -DE/DX = 0.0 ! ! D96 D(8,15,16,38) -176.8744 -DE/DX = 0.0 ! ! D97 D(8,15,16,39) 63.7476 -DE/DX = 0.0 ! ! D98 D(8,15,16,40) -57.3623 -DE/DX = 0.0 ! ! D99 D(36,15,16,38) -53.1718 -DE/DX = 0.0 ! ! D100 D(36,15,16,39) -172.5498 -DE/DX = 0.0 ! ! D101 D(36,15,16,40) 66.3404 -DE/DX = 0.0 ! ! D102 D(37,15,16,38) 61.1927 -DE/DX = 0.0 ! ! D103 D(37,15,16,39) -58.1853 -DE/DX = 0.0 ! ! D104 D(37,15,16,40) -179.2951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005724 0.017034 0.009236 2 6 0 0.003192 1.423315 0.023386 3 6 0 1.169367 2.187169 0.030891 4 6 0 2.407959 1.549092 0.026100 5 6 0 2.457644 0.160941 0.004738 6 6 0 1.281644 -0.597110 -0.006282 7 8 0 1.488647 -1.954537 -0.032655 8 6 0 -1.315537 -0.790165 0.040013 9 6 0 -1.456623 -1.744080 -1.195440 10 6 0 -2.549357 0.137909 0.021371 11 6 0 -1.263449 -1.101780 -2.598858 12 6 0 -0.129315 -1.809911 -3.372380 13 6 0 0.270842 -1.141749 -4.691230 14 6 0 -2.580378 -1.092732 -3.392984 15 6 0 -1.393631 -1.664282 1.334791 16 6 0 -1.341531 -0.906646 2.665947 17 1 0 -0.943876 1.948136 0.030995 18 1 0 1.103886 3.270698 0.042717 19 1 0 3.329183 2.124190 0.034233 20 1 0 3.401463 -0.374408 -0.007521 21 1 0 0.648601 -2.411024 -0.150007 22 1 0 -0.775966 -2.602407 -1.104782 23 1 0 -2.453585 -2.197915 -1.129646 24 1 0 -2.599398 0.733659 -0.894288 25 1 0 -2.566549 0.827496 0.868222 26 1 0 -3.458437 -0.469800 0.072914 27 1 0 -0.948092 -0.059542 -2.454637 28 1 0 -0.429566 -2.850712 -3.564812 29 1 0 0.752615 -1.863748 -2.722700 30 1 0 1.122481 -1.658299 -5.145585 31 1 0 0.565023 -0.098208 -4.530617 32 1 0 -0.543179 -1.149809 -5.422725 33 1 0 -2.477474 -0.569208 -4.348146 34 1 0 -3.379679 -0.597892 -2.831957 35 1 0 -2.912872 -2.116077 -3.607696 36 1 0 -0.580808 -2.400066 1.337661 37 1 0 -2.322038 -2.248611 1.284345 38 1 0 -1.347107 -1.613392 3.501877 39 1 0 -2.200685 -0.242101 2.797129 40 1 0 -0.433237 -0.302428 2.745385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406354 0.000000 3 C 2.462523 1.394092 0.000000 4 C 2.849249 2.408055 1.393297 0.000000 5 C 2.456143 2.760121 2.401238 1.389203 0.000000 6 C 1.416116 2.391116 2.786790 2.424009 1.399193 7 O 2.467369 3.690474 4.154481 3.622706 2.327145 8 C 1.548628 2.576590 3.878060 4.397356 3.891368 9 C 2.586740 3.694453 4.884100 5.222273 4.515642 10 C 2.557968 2.857933 4.245995 5.154265 5.007082 11 C 3.108809 3.854431 4.863266 5.234191 4.713778 12 C 3.845945 4.690686 5.407909 5.410206 4.688448 13 C 4.848447 5.373898 5.847005 5.836188 5.341462 14 C 4.415269 4.967586 6.044937 6.599460 6.204666 15 C 2.557756 3.633752 4.806536 5.146895 4.464617 16 C 3.118717 3.770959 4.777010 5.201742 4.759780 17 H 2.152062 1.082790 2.126719 3.375509 3.842537 18 H 3.434154 2.150518 1.085570 2.159818 3.391857 19 H 3.935240 3.399053 2.160737 1.086028 2.148207 20 H 3.418267 3.844607 3.397854 2.165187 1.085147 21 H 2.516767 3.892142 4.631123 4.336920 3.148268 22 H 2.951872 4.252798 5.292837 5.352684 4.395835 23 H 3.500179 4.525322 5.805308 6.245832 5.565178 24 H 2.848959 2.844508 4.143940 5.156129 5.168165 25 H 2.830423 2.769895 4.062869 5.096626 5.141246 26 H 3.498782 3.945784 5.336462 6.204250 5.950000 27 H 2.643161 3.040461 3.963483 4.472677 4.206682 28 H 4.602962 5.597298 6.392645 6.348580 5.490694 29 H 3.399803 4.348265 4.915880 4.684394 3.800712 30 H 5.534082 6.121063 6.448700 6.219818 5.622999 31 H 4.575627 4.834214 5.137658 5.183983 4.921241 32 H 5.582922 6.048108 6.618925 6.758919 6.338798 33 H 5.049429 5.406861 6.330326 6.891203 6.620884 34 H 4.462226 4.866423 6.053617 6.802557 6.534294 35 H 5.113762 5.849399 6.958585 7.412771 6.861263 36 H 2.819771 4.084925 5.080698 5.123355 4.191376 37 H 3.489631 4.525456 5.782491 6.195046 5.503517 38 H 4.084970 4.810904 5.729280 6.015218 5.463915 39 H 3.564792 3.914631 4.991060 5.668031 5.446092 40 H 2.789490 3.252374 4.016829 4.346841 4.010368 6 7 8 9 10 6 C 0.000000 7 O 1.373373 0.000000 8 C 2.604757 3.037185 0.000000 9 C 3.198084 3.173481 1.567228 0.000000 10 C 3.900973 4.548267 1.544015 2.493307 0.000000 11 C 3.667920 3.858319 2.657716 1.555457 3.171118 12 C 3.846077 3.713824 3.753855 2.550519 4.600886 13 C 4.823597 4.883236 5.002486 3.945565 5.639118 14 C 5.160485 5.347101 3.671081 2.552700 3.629498 15 C 3.177173 3.203386 1.564170 2.532273 2.511706 16 C 3.757348 4.048510 2.628645 3.952829 3.089292 17 H 3.381214 4.599139 2.763423 3.924221 2.419625 18 H 3.872201 5.239925 4.726968 5.765175 4.812589 19 H 3.405809 4.475272 5.483331 6.275312 6.205056 20 H 2.131486 2.481190 4.735525 5.185378 5.972903 21 H 1.926573 0.963239 2.553650 2.443300 4.093088 22 H 3.075984 2.587986 2.210410 1.099199 3.452893 23 H 4.216214 4.099246 2.155230 1.097374 2.605780 24 H 4.197855 4.967990 2.200740 2.745145 1.093551 25 H 4.195575 4.999591 2.206307 3.479029 1.092237 26 H 4.742451 5.166162 2.166965 2.690682 1.094711 27 H 3.354869 3.923609 2.625282 2.163758 2.955276 28 H 4.546438 4.118107 4.245652 2.809520 5.126995 29 H 3.043546 2.790400 3.614197 2.688415 4.737044 30 H 5.250133 5.134578 5.795517 4.718345 6.588338 31 H 4.607826 4.952848 4.990588 4.233125 5.520481 32 H 5.742240 5.816250 5.528778 4.365487 5.943160 33 H 5.743129 6.022684 4.544762 3.515966 4.426947 34 H 5.450905 5.777299 3.542014 2.773099 3.061424 35 H 5.733359 5.672776 4.197058 2.842186 4.287507 36 H 2.919856 2.521687 2.194424 2.759343 3.471184 37 H 4.168896 4.042560 2.165288 2.674477 2.709659 38 H 4.500037 4.544315 3.558539 4.700411 4.077546 39 H 4.484613 4.954925 2.947126 4.330148 2.823263 40 H 3.255660 3.760400 2.887105 4.319234 3.477371 11 12 13 14 15 11 C 0.000000 12 C 1.544683 0.000000 13 C 2.594930 1.531643 0.000000 14 C 1.537863 2.553915 3.133257 0.000000 15 C 3.975795 4.876183 6.273470 4.907840 0.000000 16 C 5.268999 6.224689 7.535454 6.187085 1.532548 17 H 4.039831 5.135113 5.772550 4.862987 3.866747 18 H 5.630342 6.244699 6.524868 6.664635 5.679884 19 H 6.199380 6.248470 6.507672 7.550981 6.192652 20 H 5.385675 5.084224 5.685659 6.910844 5.143783 21 H 3.371487 3.369003 4.730377 4.762468 2.633051 22 H 2.172967 2.487611 4.011475 3.281903 2.685723 23 H 2.185526 3.253096 4.606828 2.521945 2.735272 24 H 2.838865 4.325737 5.115877 3.095084 3.488952 25 H 4.176221 5.556863 6.544938 4.673900 2.793275 26 H 3.515073 4.974836 6.087372 3.629253 2.698619 27 H 1.098412 2.139262 2.767547 2.147634 4.139258 28 H 2.164993 1.100203 2.163317 2.783166 5.132557 29 H 2.158807 1.096715 2.151394 3.486057 4.594496 30 H 3.533864 2.175831 1.094784 4.135535 6.951700 31 H 2.842913 2.180263 1.096046 3.489532 6.379022 32 H 2.914673 2.193384 1.094432 2.876332 6.830225 33 H 2.194881 2.829366 2.828206 1.094076 5.888096 34 H 2.187846 3.510828 4.132673 1.094760 4.737442 35 H 2.183380 2.810213 3.501342 1.097218 5.190413 36 H 4.200920 4.768293 6.217410 5.299661 1.096388 37 H 4.185104 5.165808 6.607243 4.824956 1.098146 38 H 6.122721 6.984056 8.364640 7.023613 2.168183 39 H 5.543838 6.694135 7.936834 6.259812 2.193711 40 H 5.467097 6.308084 7.516876 6.550906 2.183295 16 17 18 19 20 16 C 0.000000 17 H 3.905238 0.000000 18 H 5.505598 2.437752 0.000000 19 H 6.158527 4.276686 2.503298 0.000000 20 H 5.470530 4.927237 4.309082 2.499992 0.000000 21 H 3.762097 4.644462 5.703192 5.271397 3.427295 22 H 4.172993 4.693147 6.272477 6.363201 4.859926 23 H 4.160597 4.562461 6.628406 7.312702 6.234254 24 H 4.116808 2.252078 4.585723 6.159854 6.166401 25 H 2.782038 2.142394 4.485843 6.093982 6.150501 26 H 3.375789 3.488723 5.899748 7.266503 6.861035 27 H 5.205071 3.195177 4.640893 5.409089 5.000614 28 H 6.590405 6.018578 7.268934 7.199372 5.784736 29 H 5.859950 4.999138 5.842385 5.490267 4.075135 30 H 8.225350 6.638764 7.156385 6.782866 5.765573 31 H 7.488595 5.222317 5.705724 5.780786 5.346033 32 H 8.131612 6.284973 7.219749 7.449339 6.744322 33 H 7.113490 5.278809 6.844757 7.757377 7.310326 34 H 5.871654 4.540031 6.582712 7.786758 7.349236 35 H 6.579547 5.799555 7.647039 8.378947 7.474322 36 H 2.138538 4.554784 6.055794 6.120118 4.665971 37 H 2.161271 4.591612 6.613726 7.253997 6.159547 38 H 1.094668 4.989399 6.467417 6.918220 6.033231 39 H 1.094063 3.745425 5.553983 6.619091 6.266389 40 H 1.093795 3.562823 4.736496 5.233988 4.721080 21 22 23 24 25 21 H 0.000000 22 H 1.725577 0.000000 23 H 3.260163 1.725873 0.000000 24 H 4.581756 3.807696 2.944620 0.000000 25 H 4.675681 4.343175 3.627306 1.765312 0.000000 26 H 4.548165 3.623621 2.332865 1.766845 1.763791 27 H 3.659265 2.884077 2.931681 2.406381 3.801004 28 H 3.607861 2.496677 3.233084 4.968661 6.143916 29 H 2.632315 2.345173 3.595721 4.617966 5.581610 30 H 5.074146 4.563281 5.404369 6.135746 7.480241 31 H 4.954377 4.450349 5.008729 4.891672 6.309606 32 H 5.550906 4.561673 4.814427 5.318104 6.897809 33 H 5.548784 4.189086 3.607216 3.693435 5.400853 34 H 5.167915 3.712214 2.513083 2.477181 4.047744 35 H 4.972594 3.326779 2.521582 3.947384 5.368277 36 H 1.929954 2.458568 3.104152 4.344713 3.818468 37 H 3.302793 2.867654 2.418104 3.703688 3.113740 38 H 4.237372 4.746121 4.797600 5.138399 3.792244 39 H 4.637701 4.777634 4.394170 3.838964 2.235750 40 H 3.741637 4.497906 4.763459 4.360384 3.058021 26 27 28 29 30 26 H 0.000000 27 H 3.585897 0.000000 28 H 5.298665 3.048276 0.000000 29 H 5.243235 2.493877 1.755221 0.000000 30 H 7.044862 3.752932 2.515858 2.459549 0.000000 31 H 6.125259 2.569184 3.081926 2.533947 1.767153 32 H 6.258050 3.187818 2.521472 3.078787 1.763461 33 H 4.529673 2.486794 3.164302 3.840753 3.844699 34 H 2.908759 2.518890 3.783576 4.323215 5.171730 35 H 4.068753 3.069078 2.590046 3.779244 4.342665 36 H 3.688666 4.471518 4.925464 4.307225 6.744175 37 H 2.433749 4.545298 5.240067 5.065375 7.318277 38 H 4.186084 6.168770 7.232630 6.573954 8.993302 39 H 3.009176 5.402163 7.100423 6.466857 8.725581 40 H 4.040043 5.231089 6.805318 5.808952 8.156351 31 32 33 34 35 31 H 0.000000 32 H 1.769134 0.000000 33 H 3.084141 2.287644 0.000000 34 H 4.323865 3.881034 1.764548 0.000000 35 H 4.125449 3.137427 1.769362 1.767644 0.000000 36 H 6.406884 6.875128 6.267199 5.335468 5.475009 37 H 6.839089 7.025417 5.879584 4.559322 4.929372 38 H 8.394818 8.972721 7.999432 6.729044 7.297282 39 H 7.833627 8.434291 7.158113 5.762224 6.711243 40 H 7.347001 8.212683 7.387033 6.314710 7.056879 36 37 38 39 40 36 H 0.000000 37 H 1.748618 0.000000 38 H 2.426912 2.504285 0.000000 39 H 3.067713 2.515815 1.762300 0.000000 40 H 2.530523 3.080558 1.768068 1.769233 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 -0.948116 -0.104646 0.235864 2 6 0 -1.411714 -0.539010 1.490550 3 6 0 -2.024558 -1.775182 1.690030 4 6 0 -2.198481 -2.637467 0.609524 5 6 0 -1.748839 -2.252148 -0.647153 6 6 0 -1.131674 -1.010821 -0.836768 7 8 0 -0.736083 -0.771979 -2.130065 8 6 0 -0.307636 1.293668 0.054890 9 6 0 1.148216 1.209315 -0.519203 10 6 0 -0.207367 2.051069 1.396632 11 6 0 2.138272 0.267871 0.224381 12 6 0 2.707222 -0.797275 -0.738845 13 6 0 3.549247 -1.889577 -0.072660 14 6 0 3.253555 1.068388 0.917447 15 6 0 -1.161593 2.165015 -0.923957 16 6 0 -2.612529 2.426471 -0.505470 17 1 0 -1.294120 0.110320 2.349023 18 1 0 -2.362930 -2.055057 2.682823 19 1 0 -2.675479 -3.604180 0.741423 20 1 0 -1.857884 -2.897285 -1.512862 21 1 0 -0.224541 0.043221 -2.170106 22 1 0 1.132211 0.933287 -1.583060 23 1 0 1.543523 2.233000 -0.524662 24 1 0 0.436314 1.532087 2.112304 25 1 0 -1.181529 2.195226 1.869083 26 1 0 0.222936 3.042041 1.219975 27 1 0 1.576848 -0.271110 0.999501 28 1 0 3.306663 -0.291402 -1.510343 29 1 0 1.870184 -1.270142 -1.266622 30 1 0 3.858379 -2.642462 -0.804885 31 1 0 2.979283 -2.404125 0.709452 32 1 0 4.458388 -1.488874 0.386341 33 1 0 3.908478 0.424950 1.512480 34 1 0 2.839728 1.826891 1.589698 35 1 0 3.877305 1.587280 0.178816 36 1 0 -1.179273 1.701324 -1.917308 37 1 0 -0.641536 3.123480 -1.053610 38 1 0 -3.131988 2.995403 -1.283144 39 1 0 -2.677617 3.007080 0.419533 40 1 0 -3.158701 1.490837 -0.354903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941489 0.4388249 0.3409413 ********************************************************************** 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 -- -19.17096 -10.24303 -10.21068 -10.19158 -10.18778 Alpha occ. eigenvalues -- -10.18740 -10.18582 -10.18367 -10.18300 -10.17765 Alpha occ. eigenvalues -- -10.17713 -10.17677 -10.17605 -10.17317 -10.17212 Alpha occ. eigenvalues -- -10.16946 -1.05191 -0.85122 -0.82504 -0.79446 Alpha occ. eigenvalues -- -0.74305 -0.73288 -0.72901 -0.71230 -0.68793 Alpha occ. eigenvalues -- -0.64439 -0.61861 -0.61033 -0.59277 -0.56314 Alpha occ. eigenvalues -- -0.55581 -0.51629 -0.49204 -0.46750 -0.45949 Alpha occ. eigenvalues -- -0.45182 -0.44726 -0.44081 -0.42984 -0.42411 Alpha occ. eigenvalues -- -0.40956 -0.39978 -0.39227 -0.38675 -0.38200 Alpha occ. eigenvalues -- -0.37834 -0.37598 -0.37030 -0.36368 -0.35990 Alpha occ. eigenvalues -- -0.35034 -0.34473 -0.33895 -0.32880 -0.32302 Alpha occ. eigenvalues -- -0.31452 -0.31147 -0.30695 -0.30027 -0.24072 Alpha occ. eigenvalues -- -0.21361 Alpha virt. eigenvalues -- 0.00408 0.01575 0.06393 0.08559 0.09877 Alpha virt. eigenvalues -- 0.11020 0.11363 0.12739 0.13415 0.14045 Alpha virt. eigenvalues -- 0.14179 0.14642 0.15594 0.16235 0.16502 Alpha virt. eigenvalues -- 0.16986 0.17207 0.17685 0.17992 0.18488 Alpha virt. eigenvalues -- 0.18726 0.19775 0.19938 0.20046 0.20525 Alpha virt. eigenvalues -- 0.21772 0.22390 0.23286 0.23845 0.25014 Alpha virt. eigenvalues -- 0.25439 0.26284 0.27609 0.27784 0.28460 Alpha virt. eigenvalues -- 0.29781 0.31705 0.33104 0.35082 0.36391 Alpha virt. eigenvalues -- 0.38184 0.47291 0.48598 0.49483 0.50610 Alpha virt. eigenvalues -- 0.51590 0.51906 0.52981 0.53891 0.54487 Alpha virt. eigenvalues -- 0.55475 0.55602 0.56876 0.58237 0.59167 Alpha virt. eigenvalues -- 0.59847 0.60712 0.60937 0.61693 0.61929 Alpha virt. eigenvalues -- 0.62151 0.63061 0.63561 0.64526 0.65654 Alpha virt. eigenvalues -- 0.66416 0.68252 0.69828 0.70744 0.71297 Alpha virt. eigenvalues -- 0.71765 0.74976 0.75452 0.77162 0.78288 Alpha virt. eigenvalues -- 0.80824 0.80964 0.81837 0.82454 0.83000 Alpha virt. eigenvalues -- 0.83464 0.84232 0.84341 0.85115 0.87157 Alpha virt. eigenvalues -- 0.87380 0.87701 0.88280 0.88765 0.88801 Alpha virt. eigenvalues -- 0.89154 0.89338 0.91042 0.91693 0.91714 Alpha virt. eigenvalues -- 0.92791 0.93307 0.95548 0.95768 0.97021 Alpha virt. eigenvalues -- 0.97208 0.97753 0.99034 0.99989 1.00953 Alpha virt. eigenvalues -- 1.01757 1.02552 1.03948 1.05108 1.07221 Alpha virt. eigenvalues -- 1.09316 1.09752 1.12203 1.13747 1.16624 Alpha virt. eigenvalues -- 1.18222 1.21549 1.22885 1.23562 1.26104 Alpha virt. eigenvalues -- 1.28871 1.29660 1.31276 1.34182 1.36338 Alpha virt. eigenvalues -- 1.36611 1.38803 1.39850 1.40697 1.42158 Alpha virt. eigenvalues -- 1.43060 1.46625 1.47674 1.49631 1.53157 Alpha virt. eigenvalues -- 1.54748 1.55387 1.58342 1.60127 1.61972 Alpha virt. eigenvalues -- 1.64800 1.66661 1.68797 1.69977 1.70950 Alpha virt. eigenvalues -- 1.74218 1.76417 1.77141 1.78941 1.80599 Alpha virt. eigenvalues -- 1.81363 1.82179 1.84707 1.85158 1.85980 Alpha virt. eigenvalues -- 1.86598 1.87588 1.88542 1.88689 1.90515 Alpha virt. eigenvalues -- 1.91952 1.92489 1.93542 1.95300 1.95914 Alpha virt. eigenvalues -- 1.97078 1.97932 1.98345 2.01235 2.01764 Alpha virt. eigenvalues -- 2.02995 2.04706 2.05184 2.05776 2.06419 Alpha virt. eigenvalues -- 2.06610 2.08329 2.08960 2.09712 2.11216 Alpha virt. eigenvalues -- 2.11488 2.11983 2.12333 2.12894 2.13737 Alpha virt. eigenvalues -- 2.14318 2.16081 2.17238 2.19820 2.21119 Alpha virt. eigenvalues -- 2.24127 2.25082 2.25793 2.27390 2.27789 Alpha virt. eigenvalues -- 2.28595 2.30745 2.31689 2.32445 2.33323 Alpha virt. eigenvalues -- 2.35394 2.36445 2.37285 2.38212 2.38925 Alpha virt. eigenvalues -- 2.40101 2.40664 2.42207 2.42829 2.44759 Alpha virt. eigenvalues -- 2.47161 2.47952 2.49006 2.49740 2.51256 Alpha virt. eigenvalues -- 2.51827 2.52459 2.54283 2.55970 2.58054 Alpha virt. eigenvalues -- 2.59016 2.60441 2.61148 2.63084 2.64406 Alpha virt. eigenvalues -- 2.66852 2.68622 2.70192 2.70756 2.71674 Alpha virt. eigenvalues -- 2.72524 2.73279 2.74692 2.75024 2.76226 Alpha virt. eigenvalues -- 2.76666 2.78168 2.78624 2.78786 2.81091 Alpha virt. eigenvalues -- 2.82341 2.83054 2.85078 2.87637 2.88141 Alpha virt. eigenvalues -- 2.89155 2.90343 2.90581 2.91380 2.91770 Alpha virt. eigenvalues -- 2.93215 2.94148 2.95209 2.97519 3.04138 Alpha virt. eigenvalues -- 3.06419 3.16106 3.18271 3.20001 3.21496 Alpha virt. eigenvalues -- 3.21800 3.24299 3.25116 3.30573 3.32078 Alpha virt. eigenvalues -- 3.34060 3.34709 3.36746 3.38003 3.40032 Alpha virt. eigenvalues -- 3.42797 3.45315 3.46629 3.47319 3.48012 Alpha virt. eigenvalues -- 3.48417 3.49745 3.50987 3.52008 3.56562 Alpha virt. eigenvalues -- 3.57886 3.59995 3.87069 4.12322 4.15136 Alpha virt. eigenvalues -- 4.21581 4.27260 4.30413 4.38363 4.44266 Alpha virt. eigenvalues -- 4.48058 4.50196 4.53376 4.61031 4.61700 Alpha virt. eigenvalues -- 4.64901 4.75735 4.80157 4.87343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983585 0.518773 -0.031052 -0.033766 -0.059305 0.440399 2 C 0.518773 4.911636 0.512771 -0.030041 -0.045783 -0.008161 3 C -0.031052 0.512771 4.865999 0.538358 -0.035190 -0.047335 4 C -0.033766 -0.030041 0.538358 4.804835 0.539246 -0.018492 5 C -0.059305 -0.045783 -0.035190 0.539246 4.909404 0.518395 6 C 0.440399 -0.008161 -0.047335 -0.018492 0.518395 4.697888 7 O -0.070509 0.003970 0.000106 0.003379 -0.063506 0.265295 8 C 0.339716 -0.057880 0.007251 -0.000109 0.005837 -0.056653 9 C -0.048759 0.001559 -0.000136 0.000011 -0.000041 -0.003182 10 C -0.048358 -0.009080 0.000221 -0.000007 -0.000134 0.004960 11 C -0.006373 -0.001311 -0.000045 0.000012 0.000020 -0.001362 12 C 0.001066 0.000031 -0.000008 -0.000007 0.000109 0.000174 13 C -0.000091 -0.000003 0.000001 0.000000 -0.000008 -0.000028 14 C 0.000133 0.000005 0.000000 0.000000 0.000001 0.000053 15 C -0.050408 0.000163 -0.000122 0.000006 0.000104 -0.004769 16 C -0.005446 0.000260 0.000012 0.000008 -0.000055 -0.001391 17 H -0.040057 0.366607 -0.044857 0.005298 0.000560 0.004758 18 H 0.004274 -0.036378 0.366132 -0.042388 0.004443 0.000857 19 H 0.000815 0.004707 -0.041396 0.366024 -0.038848 0.004432 20 H 0.006308 0.000400 0.004892 -0.041142 0.354615 -0.033310 21 H -0.015525 0.000068 -0.000019 -0.000218 0.006942 -0.027657 22 H -0.009003 -0.000319 0.000015 -0.000002 0.000014 0.003059 23 H 0.005451 -0.000025 0.000002 0.000000 0.000001 -0.000007 24 H -0.006260 0.000393 0.000070 -0.000005 -0.000001 -0.000130 25 H -0.006566 0.000703 0.000128 -0.000008 -0.000001 -0.000152 26 H 0.004577 0.000464 -0.000010 0.000000 0.000002 -0.000088 27 H 0.005507 0.004142 0.000169 -0.000050 -0.000153 -0.000320 28 H 0.000021 0.000000 0.000000 0.000000 0.000001 0.000001 29 H -0.000125 -0.000061 0.000016 0.000004 -0.000377 0.000880 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 31 H 0.000004 0.000003 -0.000002 0.000002 0.000009 0.000020 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000012 0.000004 0.000000 0.000000 0.000000 0.000000 34 H 0.000056 -0.000008 0.000000 0.000000 0.000000 0.000000 35 H -0.000012 0.000000 0.000000 0.000000 0.000000 -0.000002 36 H -0.013809 -0.000322 0.000031 -0.000009 -0.000080 0.002947 37 H 0.006035 -0.000032 0.000002 0.000000 0.000001 0.000015 38 H 0.000214 0.000014 0.000000 0.000000 -0.000001 0.000032 39 H -0.000634 0.000002 -0.000002 -0.000001 0.000004 0.000029 40 H 0.007690 0.001913 -0.000024 -0.000028 -0.000075 0.001189 7 8 9 10 11 12 1 C -0.070509 0.339716 -0.048759 -0.048358 -0.006373 0.001066 2 C 0.003970 -0.057880 0.001559 -0.009080 -0.001311 0.000031 3 C 0.000106 0.007251 -0.000136 0.000221 -0.000045 -0.000008 4 C 0.003379 -0.000109 0.000011 -0.000007 0.000012 -0.000007 5 C -0.063506 0.005837 -0.000041 -0.000134 0.000020 0.000109 6 C 0.265295 -0.056653 -0.003182 0.004960 -0.001362 0.000174 7 O 8.150991 -0.006761 -0.002365 0.000055 -0.000320 -0.002415 8 C -0.006761 5.027490 0.354065 0.368081 -0.022278 0.000452 9 C -0.002365 0.354065 5.073796 -0.054623 0.347963 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0.000169 0.000000 0.000016 0.000000 4 C -0.000008 0.000000 -0.000050 0.000000 0.000004 0.000000 5 C -0.000001 0.000002 -0.000153 0.000001 -0.000377 0.000000 6 C -0.000152 -0.000088 -0.000320 0.000001 0.000880 -0.000002 7 O 0.000001 -0.000001 -0.000054 0.000016 0.008131 0.000000 8 C -0.023345 -0.030309 -0.004520 0.000111 -0.000391 0.000001 9 C 0.005434 -0.006433 -0.059549 -0.006659 -0.004903 -0.000134 10 C 0.374585 0.374140 -0.002371 -0.000014 0.000009 0.000000 11 C 0.000015 -0.000432 0.393667 -0.036952 -0.037627 0.004057 12 C -0.000001 -0.000007 -0.045824 0.374559 0.376773 -0.026286 13 C 0.000000 0.000000 -0.005467 -0.040076 -0.035452 0.378786 14 C 0.000063 -0.000147 -0.045694 -0.008923 0.005315 0.000105 15 C -0.007986 -0.005554 0.000563 0.000007 -0.000036 0.000000 16 C 0.002223 -0.000377 -0.000003 0.000000 0.000001 0.000000 17 H 0.001107 -0.000053 -0.000103 0.000000 0.000000 0.000000 18 H 0.000003 0.000000 -0.000003 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 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-0.000024 36 H 0.000018 0.000024 0.000011 0.000001 -0.000065 0.000000 37 H -0.000017 0.004650 -0.000005 0.000000 -0.000001 0.000000 38 H -0.000109 -0.000040 0.000000 0.000000 0.000000 0.000000 39 H 0.002735 0.000376 0.000000 0.000000 0.000000 0.000000 40 H 0.000577 0.000060 -0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000004 0.000001 0.000012 0.000056 -0.000012 -0.013809 2 C 0.000003 0.000000 0.000004 -0.000008 0.000000 -0.000322 3 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000031 4 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000009 5 C 0.000009 0.000000 0.000000 0.000000 0.000000 -0.000080 6 C 0.000020 0.000000 0.000000 0.000000 -0.000002 0.002947 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.005574 8 C 0.000010 -0.000002 -0.000084 -0.000345 0.000078 -0.032920 9 C -0.000003 0.000038 0.004767 -0.004636 -0.007245 -0.008017 10 C -0.000002 0.000000 -0.000042 0.001075 0.000017 0.006303 11 C -0.004829 -0.005192 -0.030581 -0.030799 -0.033237 0.000174 12 C -0.035780 -0.033862 -0.004918 0.005004 -0.005988 0.000000 13 C 0.386842 0.386327 0.001896 0.000078 -0.000442 0.000000 14 C -0.000686 0.002155 0.380016 0.377214 0.377681 -0.000001 15 C 0.000000 0.000000 0.000002 -0.000031 0.000005 0.366142 16 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.038301 17 H 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000025 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 21 H -0.000002 0.000000 -0.000001 -0.000001 0.000000 0.006093 22 H 0.000025 0.000000 -0.000228 -0.000058 0.000706 0.002481 23 H 0.000000 0.000006 0.000278 0.002129 0.003607 -0.000033 24 H 0.000000 0.000000 0.000116 0.001525 0.000006 -0.000197 25 H 0.000000 0.000000 -0.000001 -0.000005 -0.000002 0.000018 26 H 0.000000 0.000000 0.000007 0.000867 -0.000001 0.000024 27 H 0.005682 -0.000309 -0.003864 -0.003589 0.005811 0.000011 28 H 0.005516 -0.005270 -0.000098 -0.000026 0.006238 0.000001 29 H -0.004247 0.005077 0.000013 -0.000197 -0.000002 -0.000065 30 H -0.031389 -0.032040 -0.000114 0.000000 -0.000024 0.000000 31 H 0.604699 -0.033755 0.000499 -0.000023 0.000089 0.000000 32 H -0.033755 0.611401 0.002319 -0.000134 0.000322 0.000000 33 H 0.000499 0.002319 0.609981 -0.030615 -0.032750 0.000000 34 H -0.000023 -0.000134 -0.030615 0.616173 -0.032837 0.000000 35 H 0.000089 0.000322 -0.032750 -0.032837 0.619788 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.664995 37 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.036919 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004825 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.005218 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003879 37 38 39 40 1 C 0.006035 0.000214 -0.000634 0.007690 2 C -0.000032 0.000014 0.000002 0.001913 3 C 0.000002 0.000000 -0.000002 -0.000024 4 C 0.000000 0.000000 -0.000001 -0.000028 5 C 0.000001 -0.000001 0.000004 -0.000075 6 C 0.000015 0.000032 0.000029 0.001189 7 O 0.000131 -0.000007 -0.000007 0.000034 8 C -0.033776 0.004074 -0.005092 -0.007031 9 C -0.005753 -0.000107 0.000046 0.000169 10 C -0.008928 0.000127 0.002174 -0.000724 11 C 0.000102 0.000001 0.000001 0.000002 12 C -0.000001 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C -0.000023 0.000000 0.000000 0.000000 15 C 0.372191 -0.026032 -0.034723 -0.034284 16 C -0.039031 0.377488 0.387516 0.387861 17 H -0.000012 0.000003 -0.000115 0.000001 18 H 0.000000 0.000000 0.000000 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 21 H -0.000235 -0.000001 0.000016 -0.000018 22 H 0.000165 -0.000007 0.000002 0.000003 23 H 0.005590 -0.000002 -0.000009 0.000001 24 H -0.000019 -0.000001 -0.000103 -0.000028 25 H -0.000017 -0.000109 0.002735 0.000577 26 H 0.004650 -0.000040 0.000376 0.000060 27 H -0.000005 0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H -0.036919 -0.004825 0.005218 -0.003879 37 H 0.646722 -0.002420 -0.005189 0.005327 38 H -0.002420 0.611497 -0.031849 -0.030034 39 H -0.005189 -0.031849 0.607499 -0.031997 40 H 0.005327 -0.030034 -0.031997 0.580965 Mulliken atomic charges: 1 1 C 0.121420 2 C -0.139182 3 C -0.095979 4 C -0.090911 5 C -0.096152 6 C 0.257657 7 O -0.570154 8 C -0.048963 9 C -0.181768 10 C -0.320383 11 C -0.033563 12 C -0.187796 13 C -0.323914 14 C -0.324194 15 C -0.165659 16 C -0.324738 17 H 0.078904 18 H 0.077615 19 H 0.083208 20 H 0.092788 21 H 0.320172 22 H 0.061672 23 H 0.093935 24 H 0.112053 25 H 0.110273 26 H 0.096043 27 H 0.096080 28 H 0.085415 29 H 0.104542 30 H 0.101336 31 H 0.107316 32 H 0.102919 33 H 0.103386 34 H 0.099192 35 H 0.098194 36 H 0.079385 37 H 0.091430 38 H 0.101982 39 H 0.104102 40 H 0.122336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121420 2 C -0.060278 3 C -0.018364 4 C -0.007703 5 C -0.003365 6 C 0.257657 7 O -0.249982 8 C -0.048963 9 C -0.026161 10 C -0.002013 11 C 0.062518 12 C 0.002161 13 C -0.012342 14 C -0.023422 15 C 0.005155 16 C 0.003682 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): = 3875.1533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6389 Y= 1.3599 Z= 0.6344 Tot= 1.6310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.9494 YY= -97.5074 ZZ= -99.8183 XY= 1.2359 XZ= -2.4051 YZ= -2.0804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1911 YY= 2.2510 ZZ= -0.0599 XY= 1.2359 XZ= -2.4051 YZ= -2.0804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0636 YYY= -8.7480 ZZZ= 1.0825 XYY= -11.8991 XXY= -4.6720 XXZ= -1.3139 XZZ= -0.9382 YZZ= 3.9068 YYZ= -3.4565 XYZ= 2.6115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2729.3559 YYYY= -1766.8572 ZZZZ= -819.1428 XXXY= 3.8841 XXXZ= 3.5913 YYYX= 43.8311 YYYZ= 11.0626 ZZZX= -18.5132 ZZZY= -15.2324 XXYY= -725.5657 XXZZ= -578.0655 YYZZ= -434.2816 XXYZ= -7.3555 YYXZ= -4.8527 ZZXY= 1.8770 N-N= 1.181225527668D+03 E-N=-3.894324711925D+03 KE= 6.548542320674D+02 1\1\GINC-CH-135-38\FOpt\RB3LYP\6-31G(d,p)\C15H24O1\CONDOR_JOB\03-Feb-2 009\0\\# b3lyp/6-31G(d,p) opt freq\\Geometry optimization and vibratio nal frequencies for literature compound\\0,1\C,0.0057241662,0.01703397 42,0.0092358213\C,0.0031922178,1.4233145997,0.0233856361\C,1.169366843 4,2.1871694537,0.030890672\C,2.4079590459,1.5490917521,0.0261001252\C, 2.4576439021,0.1609413979,0.0047376537\C,1.281643637,-0.597110092,-0.0 062817237\O,1.4886473843,-1.9545372581,-0.0326545918\C,-1.31553701,-0. 7901651184,0.040012858\C,-1.4566230699,-1.7440798412,-1.1954402758\C,- 2.549357461,0.1379087017,0.0213711228\C,-1.2634485521,-1.1017796603,-2 .598857877\C,-0.1293153994,-1.8099113615,-3.3723800385\C,0.2708419719, -1.141749072,-4.6912295656\C,-2.5803782669,-1.0927319462,-3.3929838043 \C,-1.3936311862,-1.6642820043,1.3347907108\C,-1.3415308445,-0.9066460 099,2.6659472959\H,-0.943876091,1.9481363143,0.030994604\H,1.103885770 2,3.2706984018,0.0427169774\H,3.3291832397,2.1241896459,0.0342326174\H ,3.4014628478,-0.3744084053,-0.0075214897\H,0.6486009123,-2.4110240703 ,-0.1500069078\H,-0.7759664363,-2.6024072734,-1.104782407\H,-2.4535850 857,-2.1979154413,-1.1296458844\H,-2.5993981482,0.7336592173,-0.894288 0282\H,-2.566549076,0.8274963658,0.8682217122\H,-3.4584370615,-0.46980 02464,0.072913598\H,-0.948092234,-0.0595420483,-2.4546370645\H,-0.4295 655413,-2.8507121659,-3.5648118531\H,0.7526152698,-1.8637484239,-2.722 7002803\H,1.1224814597,-1.6582990145,-5.1455852424\H,0.5650228318,-0.0 982078245,-4.5306168888\H,-0.5431793032,-1.1498091984,-5.4227252116\H, -2.4774740253,-0.5692078064,-4.3481463719\H,-3.3796792985,-0.597891693 3,-2.8319565908\H,-2.9128717999,-2.1160765471,-3.6076958167\H,-0.58080 82643,-2.400065914,1.3376610253\H,-2.3220383422,-2.2486108637,1.284344 6142\H,-1.3471072381,-1.6133917481,3.5018766556\H,-2.2006845764,-0.242 1008795,2.7971293701\H,-0.4332371883,-0.3024278962,2.7453848442\\Versi on=EM64L-G03RevE.01\State=1-A\HF=-661.3122038\RMSD=2.919e-09\RMSF=3.33 3e-06\Thermal=0.\Dipole=-0.6391437,-0.0260985,-0.0505732\PG=C01 [X(C15 H24O1)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 5 hours 56 minutes 31.8 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 3 14:08:36 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,0,0.0057241662,0.0170339742,0.0092358213 C,0,0.0031922178,1.4233145997,0.0233856361 C,0,1.1693668434,2.1871694537,0.030890672 C,0,2.4079590459,1.5490917521,0.0261001252 C,0,2.4576439021,0.1609413979,0.0047376537 C,0,1.281643637,-0.597110092,-0.0062817237 O,0,1.4886473843,-1.9545372581,-0.0326545918 C,0,-1.31553701,-0.7901651184,0.040012858 C,0,-1.4566230699,-1.7440798412,-1.1954402758 C,0,-2.549357461,0.1379087017,0.0213711228 C,0,-1.2634485521,-1.1017796603,-2.598857877 C,0,-0.1293153994,-1.8099113615,-3.3723800385 C,0,0.2708419719,-1.141749072,-4.6912295656 C,0,-2.5803782669,-1.0927319462,-3.3929838043 C,0,-1.3936311862,-1.6642820043,1.3347907108 C,0,-1.3415308445,-0.9066460099,2.6659472959 H,0,-0.943876091,1.9481363143,0.030994604 H,0,1.1038857702,3.2706984018,0.0427169774 H,0,3.3291832397,2.1241896459,0.0342326174 H,0,3.4014628478,-0.3744084053,-0.0075214897 H,0,0.6486009123,-2.4110240703,-0.1500069078 H,0,-0.7759664363,-2.6024072734,-1.104782407 H,0,-2.4535850857,-2.1979154413,-1.1296458844 H,0,-2.5993981482,0.7336592173,-0.8942880282 H,0,-2.566549076,0.8274963658,0.8682217122 H,0,-3.4584370615,-0.4698002464,0.072913598 H,0,-0.948092234,-0.0595420483,-2.4546370645 H,0,-0.4295655413,-2.8507121659,-3.5648118531 H,0,0.7526152698,-1.8637484239,-2.7227002803 H,0,1.1224814597,-1.6582990145,-5.1455852424 H,0,0.5650228318,-0.0982078245,-4.5306168888 H,0,-0.5431793032,-1.1498091984,-5.4227252116 H,0,-2.4774740253,-0.5692078064,-4.3481463719 H,0,-3.3796792985,-0.5978916933,-2.8319565908 H,0,-2.9128717999,-2.1160765471,-3.6076958167 H,0,-0.5808082643,-2.400065914,1.3376610253 H,0,-2.3220383422,-2.2486108637,1.2843446142 H,0,-1.3471072381,-1.6133917481,3.5018766556 H,0,-2.2006845764,-0.2421008795,2.7971293701 H,0,-0.4332371883,-0.3024278962,2.7453848442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4161 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5486 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3992 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3734 calculate D2E/DX2 analytically ! ! R13 R(7,21) 0.9632 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5672 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.544 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.5642 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.5555 calculate D2E/DX2 analytically ! ! R18 R(9,22) 1.0992 calculate D2E/DX2 analytically ! ! R19 R(9,23) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(10,24) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(10,25) 1.0922 calculate D2E/DX2 analytically ! ! R22 R(10,26) 1.0947 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.5447 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.5379 calculate D2E/DX2 analytically ! ! R25 R(11,27) 1.0984 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.5316 calculate D2E/DX2 analytically ! ! R27 R(12,28) 1.1002 calculate D2E/DX2 analytically ! ! R28 R(12,29) 1.0967 calculate D2E/DX2 analytically ! ! R29 R(13,30) 1.0948 calculate D2E/DX2 analytically ! ! R30 R(13,31) 1.096 calculate D2E/DX2 analytically ! ! R31 R(13,32) 1.0944 calculate D2E/DX2 analytically ! ! R32 R(14,33) 1.0941 calculate D2E/DX2 analytically ! ! R33 R(14,34) 1.0948 calculate D2E/DX2 analytically ! ! R34 R(14,35) 1.0972 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.5325 calculate D2E/DX2 analytically ! ! R36 R(15,36) 1.0964 calculate D2E/DX2 analytically ! ! R37 R(15,37) 1.0981 calculate D2E/DX2 analytically ! ! R38 R(16,38) 1.0947 calculate D2E/DX2 analytically ! ! R39 R(16,39) 1.0941 calculate D2E/DX2 analytically ! ! R40 R(16,40) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.8102 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.2968 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 122.8802 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1233 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.0986 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 117.778 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5171 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.7683 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 120.7145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 120.7657 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.9285 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.759 calculate D2E/DX2 analytically ! ! A14 A(4,5,20) 121.6178 calculate D2E/DX2 analytically ! ! A15 A(6,5,20) 117.6229 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.482 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 124.3788 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 114.1392 calculate D2E/DX2 analytically ! ! A19 A(6,7,21) 109.834 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 112.2344 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 111.6067 calculate D2E/DX2 analytically ! ! A22 A(1,8,15) 110.5077 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.523 calculate D2E/DX2 analytically ! ! A24 A(9,8,15) 107.9326 calculate D2E/DX2 analytically ! ! A25 A(10,8,15) 107.8185 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 116.6625 calculate D2E/DX2 analytically ! ! A27 A(8,9,22) 110.7643 calculate D2E/DX2 analytically ! ! A28 A(8,9,23) 106.6332 calculate D2E/DX2 analytically ! ! A29 A(11,9,22) 108.6603 calculate D2E/DX2 analytically ! ! A30 A(11,9,23) 109.7367 calculate D2E/DX2 analytically ! ! A31 A(22,9,23) 103.5731 calculate D2E/DX2 analytically ! ! A32 A(8,10,24) 111.9708 calculate D2E/DX2 analytically ! ! A33 A(8,10,25) 112.5016 calculate D2E/DX2 analytically ! ! A34 A(8,10,26) 109.2292 calculate D2E/DX2 analytically ! ! A35 A(24,10,25) 107.7303 calculate D2E/DX2 analytically ! ! A36 A(24,10,26) 107.6891 calculate D2E/DX2 analytically ! ! A37 A(25,10,26) 107.5122 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 110.7137 calculate D2E/DX2 analytically ! ! A39 A(9,11,14) 111.2223 calculate D2E/DX2 analytically ! ! A40 A(9,11,27) 107.9993 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 111.8914 calculate D2E/DX2 analytically ! ! A42 A(12,11,27) 106.8545 calculate D2E/DX2 analytically ! ! A43 A(14,11,27) 107.9432 calculate D2E/DX2 analytically ! ! A44 A(11,12,13) 115.0259 calculate D2E/DX2 analytically ! ! A45 A(11,12,28) 108.7171 calculate D2E/DX2 analytically ! ! A46 A(11,12,29) 108.4383 calculate D2E/DX2 analytically ! ! A47 A(13,12,28) 109.474 calculate D2E/DX2 analytically ! ! A48 A(13,12,29) 108.748 calculate D2E/DX2 analytically ! ! A49 A(28,12,29) 106.0592 calculate D2E/DX2 analytically ! ! A50 A(12,13,30) 110.7791 calculate D2E/DX2 analytically ! ! A51 A(12,13,31) 111.0563 calculate D2E/DX2 analytically ! ! A52 A(12,13,32) 112.209 calculate D2E/DX2 analytically ! ! A53 A(30,13,31) 107.5327 calculate D2E/DX2 analytically ! ! A54 A(30,13,32) 107.3213 calculate D2E/DX2 analytically ! ! A55 A(31,13,32) 107.7334 calculate D2E/DX2 analytically ! ! A56 A(11,14,33) 111.9063 calculate D2E/DX2 analytically ! ! A57 A(11,14,34) 111.3003 calculate D2E/DX2 analytically ! ! A58 A(11,14,35) 110.7972 calculate D2E/DX2 analytically ! ! A59 A(33,14,34) 107.4444 calculate D2E/DX2 analytically ! ! A60 A(33,14,35) 107.6951 calculate D2E/DX2 analytically ! ! A61 A(34,14,35) 107.4942 calculate D2E/DX2 analytically ! ! A62 A(8,15,16) 116.1696 calculate D2E/DX2 analytically ! ! A63 A(8,15,36) 109.8883 calculate D2E/DX2 analytically ! ! A64 A(8,15,37) 107.5504 calculate D2E/DX2 analytically ! ! A65 A(16,15,36) 107.7154 calculate D2E/DX2 analytically ! ! A66 A(16,15,37) 109.3717 calculate D2E/DX2 analytically ! ! A67 A(36,15,37) 105.6523 calculate D2E/DX2 analytically ! ! A68 A(15,16,38) 110.1172 calculate D2E/DX2 analytically ! ! A69 A(15,16,39) 112.1933 calculate D2E/DX2 analytically ! ! A70 A(15,16,40) 111.3707 calculate D2E/DX2 analytically ! ! A71 A(38,16,39) 107.2533 calculate D2E/DX2 analytically ! ! A72 A(38,16,40) 107.7833 calculate D2E/DX2 analytically ! ! A73 A(39,16,40) 107.9305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4108 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.7213 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.3245 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,17) -1.5434 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.577 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.4331 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.1362 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,7) 1.8538 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) 122.0594 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,10) 2.5626 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,15) -117.4071 calculate D2E/DX2 analytically ! ! D12 D(6,1,8,9) -59.2964 calculate D2E/DX2 analytically ! ! D13 D(6,1,8,10) -178.7931 calculate D2E/DX2 analytically ! ! D14 D(6,1,8,15) 61.2371 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0861 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) -179.9444 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 179.7835 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,18) -0.0749 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.4338 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) -179.8494 calculate D2E/DX2 analytically ! ! D21 D(18,3,4,5) -179.7092 calculate D2E/DX2 analytically ! ! D22 D(18,3,4,19) 0.0076 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2679 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,20) 179.5136 calculate D2E/DX2 analytically ! ! D25 D(19,4,5,6) -179.9871 calculate D2E/DX2 analytically ! ! D26 D(19,4,5,20) -0.2056 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.2558 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 179.7532 calculate D2E/DX2 analytically ! ! D29 D(20,5,6,1) 179.9541 calculate D2E/DX2 analytically ! ! D30 D(20,5,6,7) -0.0368 calculate D2E/DX2 analytically ! ! D31 D(1,6,7,21) 7.0507 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,21) -172.9587 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,11) -52.0318 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,22) 72.9475 calculate D2E/DX2 analytically ! ! D35 D(1,8,9,23) -175.0148 calculate D2E/DX2 analytically ! ! D36 D(10,8,9,11) 70.3947 calculate D2E/DX2 analytically ! ! D37 D(10,8,9,22) -164.626 calculate D2E/DX2 analytically ! ! D38 D(10,8,9,23) -52.5883 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,11) -174.0436 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,22) -49.0643 calculate D2E/DX2 analytically ! ! D41 D(15,8,9,23) 62.9734 calculate D2E/DX2 analytically ! ! D42 D(1,8,10,24) 62.4097 calculate D2E/DX2 analytically ! ! D43 D(1,8,10,25) -59.0949 calculate D2E/DX2 analytically ! ! D44 D(1,8,10,26) -178.3989 calculate D2E/DX2 analytically ! ! D45 D(9,8,10,24) -60.4113 calculate D2E/DX2 analytically ! ! D46 D(9,8,10,25) 178.084 calculate D2E/DX2 analytically ! ! D47 D(9,8,10,26) 58.7801 calculate D2E/DX2 analytically ! ! D48 D(15,8,10,24) -176.0499 calculate D2E/DX2 analytically ! ! D49 D(15,8,10,25) 62.4455 calculate D2E/DX2 analytically ! ! D50 D(15,8,10,26) -56.8585 calculate D2E/DX2 analytically ! ! D51 D(1,8,15,16) 59.7145 calculate D2E/DX2 analytically ! ! D52 D(1,8,15,36) -62.8548 calculate D2E/DX2 analytically ! ! D53 D(1,8,15,37) -177.3949 calculate D2E/DX2 analytically ! ! D54 D(9,8,15,16) -177.2147 calculate D2E/DX2 analytically ! ! D55 D(9,8,15,36) 60.216 calculate D2E/DX2 analytically ! ! D56 D(9,8,15,37) -54.3242 calculate D2E/DX2 analytically ! ! D57 D(10,8,15,16) -62.5062 calculate D2E/DX2 analytically ! ! D58 D(10,8,15,36) 174.9245 calculate D2E/DX2 analytically ! ! D59 D(10,8,15,37) 60.3843 calculate D2E/DX2 analytically ! ! D60 D(8,9,11,12) 122.4874 calculate D2E/DX2 analytically ! ! D61 D(8,9,11,14) -112.451 calculate D2E/DX2 analytically ! ! D62 D(8,9,11,27) 5.8213 calculate D2E/DX2 analytically ! ! D63 D(22,9,11,12) -3.5485 calculate D2E/DX2 analytically ! ! D64 D(22,9,11,14) 121.5131 calculate D2E/DX2 analytically ! ! D65 D(22,9,11,27) -120.2146 calculate D2E/DX2 analytically ! ! D66 D(23,9,11,12) -116.1505 calculate D2E/DX2 analytically ! ! D67 D(23,9,11,14) 8.9111 calculate D2E/DX2 analytically ! ! D68 D(23,9,11,27) 127.1834 calculate D2E/DX2 analytically ! ! D69 D(9,11,12,13) -172.2796 calculate D2E/DX2 analytically ! ! D70 D(9,11,12,28) 64.5835 calculate D2E/DX2 analytically ! ! D71 D(9,11,12,29) -50.3044 calculate D2E/DX2 analytically ! ! D72 D(14,11,12,13) 63.0382 calculate D2E/DX2 analytically ! ! D73 D(14,11,12,28) -60.0988 calculate D2E/DX2 analytically ! ! D74 D(14,11,12,29) -174.9866 calculate D2E/DX2 analytically ! ! D75 D(27,11,12,13) -54.9087 calculate D2E/DX2 analytically ! ! D76 D(27,11,12,28) -178.0457 calculate D2E/DX2 analytically ! ! D77 D(27,11,12,29) 67.0665 calculate D2E/DX2 analytically ! ! D78 D(9,11,14,33) 175.2585 calculate D2E/DX2 analytically ! ! D79 D(9,11,14,34) 55.021 calculate D2E/DX2 analytically ! ! D80 D(9,11,14,35) -64.5315 calculate D2E/DX2 analytically ! ! D81 D(12,11,14,33) -60.3424 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,34) 179.4201 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,35) 59.8676 calculate D2E/DX2 analytically ! ! D84 D(27,11,14,33) 56.9524 calculate D2E/DX2 analytically ! ! D85 D(27,11,14,34) -63.2851 calculate D2E/DX2 analytically ! ! D86 D(27,11,14,35) 177.1624 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,30) 176.0874 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,31) 56.6584 calculate D2E/DX2 analytically ! ! D89 D(11,12,13,32) -63.9867 calculate D2E/DX2 analytically ! ! D90 D(28,12,13,30) -61.1801 calculate D2E/DX2 analytically ! ! D91 D(28,12,13,31) 179.3909 calculate D2E/DX2 analytically ! ! D92 D(28,12,13,32) 58.7458 calculate D2E/DX2 analytically ! ! D93 D(29,12,13,30) 54.2796 calculate D2E/DX2 analytically ! ! D94 D(29,12,13,31) -65.1494 calculate D2E/DX2 analytically ! ! D95 D(29,12,13,32) 174.2055 calculate D2E/DX2 analytically ! ! D96 D(8,15,16,38) -176.8744 calculate D2E/DX2 analytically ! ! D97 D(8,15,16,39) 63.7476 calculate D2E/DX2 analytically ! ! D98 D(8,15,16,40) -57.3623 calculate D2E/DX2 analytically ! ! D99 D(36,15,16,38) -53.1718 calculate D2E/DX2 analytically ! ! D100 D(36,15,16,39) -172.5498 calculate D2E/DX2 analytically ! ! D101 D(36,15,16,40) 66.3404 calculate D2E/DX2 analytically ! ! D102 D(37,15,16,38) 61.1927 calculate D2E/DX2 analytically ! ! D103 D(37,15,16,39) -58.1853 calculate D2E/DX2 analytically ! ! D104 D(37,15,16,40) -179.2951 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 0.005724 0.017034 0.009236 2 6 0 0.003192 1.423315 0.023386 3 6 0 1.169367 2.187169 0.030891 4 6 0 2.407959 1.549092 0.026100 5 6 0 2.457644 0.160941 0.004738 6 6 0 1.281644 -0.597110 -0.006282 7 8 0 1.488647 -1.954537 -0.032655 8 6 0 -1.315537 -0.790165 0.040013 9 6 0 -1.456623 -1.744080 -1.195440 10 6 0 -2.549357 0.137909 0.021371 11 6 0 -1.263449 -1.101780 -2.598858 12 6 0 -0.129315 -1.809911 -3.372380 13 6 0 0.270842 -1.141749 -4.691230 14 6 0 -2.580378 -1.092732 -3.392984 15 6 0 -1.393631 -1.664282 1.334791 16 6 0 -1.341531 -0.906646 2.665947 17 1 0 -0.943876 1.948136 0.030995 18 1 0 1.103886 3.270698 0.042717 19 1 0 3.329183 2.124190 0.034233 20 1 0 3.401463 -0.374408 -0.007521 21 1 0 0.648601 -2.411024 -0.150007 22 1 0 -0.775966 -2.602407 -1.104782 23 1 0 -2.453585 -2.197915 -1.129646 24 1 0 -2.599398 0.733659 -0.894288 25 1 0 -2.566549 0.827496 0.868222 26 1 0 -3.458437 -0.469800 0.072914 27 1 0 -0.948092 -0.059542 -2.454637 28 1 0 -0.429566 -2.850712 -3.564812 29 1 0 0.752615 -1.863748 -2.722700 30 1 0 1.122481 -1.658299 -5.145585 31 1 0 0.565023 -0.098208 -4.530617 32 1 0 -0.543179 -1.149809 -5.422725 33 1 0 -2.477474 -0.569208 -4.348146 34 1 0 -3.379679 -0.597892 -2.831957 35 1 0 -2.912872 -2.116077 -3.607696 36 1 0 -0.580808 -2.400066 1.337661 37 1 0 -2.322038 -2.248611 1.284345 38 1 0 -1.347107 -1.613392 3.501877 39 1 0 -2.200685 -0.242101 2.797129 40 1 0 -0.433237 -0.302428 2.745385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406354 0.000000 3 C 2.462523 1.394092 0.000000 4 C 2.849249 2.408055 1.393297 0.000000 5 C 2.456143 2.760121 2.401238 1.389203 0.000000 6 C 1.416116 2.391116 2.786790 2.424009 1.399193 7 O 2.467369 3.690474 4.154481 3.622706 2.327145 8 C 1.548628 2.576590 3.878060 4.397356 3.891368 9 C 2.586740 3.694453 4.884100 5.222273 4.515642 10 C 2.557968 2.857933 4.245995 5.154265 5.007082 11 C 3.108809 3.854431 4.863266 5.234191 4.713778 12 C 3.845945 4.690686 5.407909 5.410206 4.688448 13 C 4.848447 5.373898 5.847005 5.836188 5.341462 14 C 4.415269 4.967586 6.044937 6.599460 6.204666 15 C 2.557756 3.633752 4.806536 5.146895 4.464617 16 C 3.118717 3.770959 4.777010 5.201742 4.759780 17 H 2.152062 1.082790 2.126719 3.375509 3.842537 18 H 3.434154 2.150518 1.085570 2.159818 3.391857 19 H 3.935240 3.399053 2.160737 1.086028 2.148207 20 H 3.418267 3.844607 3.397854 2.165187 1.085147 21 H 2.516767 3.892142 4.631123 4.336920 3.148268 22 H 2.951872 4.252798 5.292837 5.352684 4.395835 23 H 3.500179 4.525322 5.805308 6.245832 5.565178 24 H 2.848959 2.844508 4.143940 5.156129 5.168165 25 H 2.830423 2.769895 4.062869 5.096626 5.141246 26 H 3.498782 3.945784 5.336462 6.204250 5.950000 27 H 2.643161 3.040461 3.963483 4.472677 4.206682 28 H 4.602962 5.597298 6.392645 6.348580 5.490694 29 H 3.399803 4.348265 4.915880 4.684394 3.800712 30 H 5.534082 6.121063 6.448700 6.219818 5.622999 31 H 4.575627 4.834214 5.137658 5.183983 4.921241 32 H 5.582922 6.048108 6.618925 6.758919 6.338798 33 H 5.049429 5.406861 6.330326 6.891203 6.620884 34 H 4.462226 4.866423 6.053617 6.802557 6.534294 35 H 5.113762 5.849399 6.958585 7.412771 6.861263 36 H 2.819771 4.084925 5.080698 5.123355 4.191376 37 H 3.489631 4.525456 5.782491 6.195046 5.503517 38 H 4.084970 4.810904 5.729280 6.015218 5.463915 39 H 3.564792 3.914631 4.991060 5.668031 5.446092 40 H 2.789490 3.252374 4.016829 4.346841 4.010368 6 7 8 9 10 6 C 0.000000 7 O 1.373373 0.000000 8 C 2.604757 3.037185 0.000000 9 C 3.198084 3.173481 1.567228 0.000000 10 C 3.900973 4.548267 1.544015 2.493307 0.000000 11 C 3.667920 3.858319 2.657716 1.555457 3.171118 12 C 3.846077 3.713824 3.753855 2.550519 4.600886 13 C 4.823597 4.883236 5.002486 3.945565 5.639118 14 C 5.160485 5.347101 3.671081 2.552700 3.629498 15 C 3.177173 3.203386 1.564170 2.532273 2.511706 16 C 3.757348 4.048510 2.628645 3.952829 3.089292 17 H 3.381214 4.599139 2.763423 3.924221 2.419625 18 H 3.872201 5.239925 4.726968 5.765175 4.812589 19 H 3.405809 4.475272 5.483331 6.275312 6.205056 20 H 2.131486 2.481190 4.735525 5.185378 5.972903 21 H 1.926573 0.963239 2.553650 2.443300 4.093088 22 H 3.075984 2.587986 2.210410 1.099199 3.452893 23 H 4.216214 4.099246 2.155230 1.097374 2.605780 24 H 4.197855 4.967990 2.200740 2.745145 1.093551 25 H 4.195575 4.999591 2.206307 3.479029 1.092237 26 H 4.742451 5.166162 2.166965 2.690682 1.094711 27 H 3.354869 3.923609 2.625282 2.163758 2.955276 28 H 4.546438 4.118107 4.245652 2.809520 5.126995 29 H 3.043546 2.790400 3.614197 2.688415 4.737044 30 H 5.250133 5.134578 5.795517 4.718345 6.588338 31 H 4.607826 4.952848 4.990588 4.233125 5.520481 32 H 5.742240 5.816250 5.528778 4.365487 5.943160 33 H 5.743129 6.022684 4.544762 3.515966 4.426947 34 H 5.450905 5.777299 3.542014 2.773099 3.061424 35 H 5.733359 5.672776 4.197058 2.842186 4.287507 36 H 2.919856 2.521687 2.194424 2.759343 3.471184 37 H 4.168896 4.042560 2.165288 2.674477 2.709659 38 H 4.500037 4.544315 3.558539 4.700411 4.077546 39 H 4.484613 4.954925 2.947126 4.330148 2.823263 40 H 3.255660 3.760400 2.887105 4.319234 3.477371 11 12 13 14 15 11 C 0.000000 12 C 1.544683 0.000000 13 C 2.594930 1.531643 0.000000 14 C 1.537863 2.553915 3.133257 0.000000 15 C 3.975795 4.876183 6.273470 4.907840 0.000000 16 C 5.268999 6.224689 7.535454 6.187085 1.532548 17 H 4.039831 5.135113 5.772550 4.862987 3.866747 18 H 5.630342 6.244699 6.524868 6.664635 5.679884 19 H 6.199380 6.248470 6.507672 7.550981 6.192652 20 H 5.385675 5.084224 5.685659 6.910844 5.143783 21 H 3.371487 3.369003 4.730377 4.762468 2.633051 22 H 2.172967 2.487611 4.011475 3.281903 2.685723 23 H 2.185526 3.253096 4.606828 2.521945 2.735272 24 H 2.838865 4.325737 5.115877 3.095084 3.488952 25 H 4.176221 5.556863 6.544938 4.673900 2.793275 26 H 3.515073 4.974836 6.087372 3.629253 2.698619 27 H 1.098412 2.139262 2.767547 2.147634 4.139258 28 H 2.164993 1.100203 2.163317 2.783166 5.132557 29 H 2.158807 1.096715 2.151394 3.486057 4.594496 30 H 3.533864 2.175831 1.094784 4.135535 6.951700 31 H 2.842913 2.180263 1.096046 3.489532 6.379022 32 H 2.914673 2.193384 1.094432 2.876332 6.830225 33 H 2.194881 2.829366 2.828206 1.094076 5.888096 34 H 2.187846 3.510828 4.132673 1.094760 4.737442 35 H 2.183380 2.810213 3.501342 1.097218 5.190413 36 H 4.200920 4.768293 6.217410 5.299661 1.096388 37 H 4.185104 5.165808 6.607243 4.824956 1.098146 38 H 6.122721 6.984056 8.364640 7.023613 2.168183 39 H 5.543838 6.694135 7.936834 6.259812 2.193711 40 H 5.467097 6.308084 7.516876 6.550906 2.183295 16 17 18 19 20 16 C 0.000000 17 H 3.905238 0.000000 18 H 5.505598 2.437752 0.000000 19 H 6.158527 4.276686 2.503298 0.000000 20 H 5.470530 4.927237 4.309082 2.499992 0.000000 21 H 3.762097 4.644462 5.703192 5.271397 3.427295 22 H 4.172993 4.693147 6.272477 6.363201 4.859926 23 H 4.160597 4.562461 6.628406 7.312702 6.234254 24 H 4.116808 2.252078 4.585723 6.159854 6.166401 25 H 2.782038 2.142394 4.485843 6.093982 6.150501 26 H 3.375789 3.488723 5.899748 7.266503 6.861035 27 H 5.205071 3.195177 4.640893 5.409089 5.000614 28 H 6.590405 6.018578 7.268934 7.199372 5.784736 29 H 5.859950 4.999138 5.842385 5.490267 4.075135 30 H 8.225350 6.638764 7.156385 6.782866 5.765573 31 H 7.488595 5.222317 5.705724 5.780786 5.346033 32 H 8.131612 6.284973 7.219749 7.449339 6.744322 33 H 7.113490 5.278809 6.844757 7.757377 7.310326 34 H 5.871654 4.540031 6.582712 7.786758 7.349236 35 H 6.579547 5.799555 7.647039 8.378947 7.474322 36 H 2.138538 4.554784 6.055794 6.120118 4.665971 37 H 2.161271 4.591612 6.613726 7.253997 6.159547 38 H 1.094668 4.989399 6.467417 6.918220 6.033231 39 H 1.094063 3.745425 5.553983 6.619091 6.266389 40 H 1.093795 3.562823 4.736496 5.233988 4.721080 21 22 23 24 25 21 H 0.000000 22 H 1.725577 0.000000 23 H 3.260163 1.725873 0.000000 24 H 4.581756 3.807696 2.944620 0.000000 25 H 4.675681 4.343175 3.627306 1.765312 0.000000 26 H 4.548165 3.623621 2.332865 1.766845 1.763791 27 H 3.659265 2.884077 2.931681 2.406381 3.801004 28 H 3.607861 2.496677 3.233084 4.968661 6.143916 29 H 2.632315 2.345173 3.595721 4.617966 5.581610 30 H 5.074146 4.563281 5.404369 6.135746 7.480241 31 H 4.954377 4.450349 5.008729 4.891672 6.309606 32 H 5.550906 4.561673 4.814427 5.318104 6.897809 33 H 5.548784 4.189086 3.607216 3.693435 5.400853 34 H 5.167915 3.712214 2.513083 2.477181 4.047744 35 H 4.972594 3.326779 2.521582 3.947384 5.368277 36 H 1.929954 2.458568 3.104152 4.344713 3.818468 37 H 3.302793 2.867654 2.418104 3.703688 3.113740 38 H 4.237372 4.746121 4.797600 5.138399 3.792244 39 H 4.637701 4.777634 4.394170 3.838964 2.235750 40 H 3.741637 4.497906 4.763459 4.360384 3.058021 26 27 28 29 30 26 H 0.000000 27 H 3.585897 0.000000 28 H 5.298665 3.048276 0.000000 29 H 5.243235 2.493877 1.755221 0.000000 30 H 7.044862 3.752932 2.515858 2.459549 0.000000 31 H 6.125259 2.569184 3.081926 2.533947 1.767153 32 H 6.258050 3.187818 2.521472 3.078787 1.763461 33 H 4.529673 2.486794 3.164302 3.840753 3.844699 34 H 2.908759 2.518890 3.783576 4.323215 5.171730 35 H 4.068753 3.069078 2.590046 3.779244 4.342665 36 H 3.688666 4.471518 4.925464 4.307225 6.744175 37 H 2.433749 4.545298 5.240067 5.065375 7.318277 38 H 4.186084 6.168770 7.232630 6.573954 8.993302 39 H 3.009176 5.402163 7.100423 6.466857 8.725581 40 H 4.040043 5.231089 6.805318 5.808952 8.156351 31 32 33 34 35 31 H 0.000000 32 H 1.769134 0.000000 33 H 3.084141 2.287644 0.000000 34 H 4.323865 3.881034 1.764548 0.000000 35 H 4.125449 3.137427 1.769362 1.767644 0.000000 36 H 6.406884 6.875128 6.267199 5.335468 5.475009 37 H 6.839089 7.025417 5.879584 4.559322 4.929372 38 H 8.394818 8.972721 7.999432 6.729044 7.297282 39 H 7.833627 8.434291 7.158113 5.762224 6.711243 40 H 7.347001 8.212683 7.387033 6.314710 7.056879 36 37 38 39 40 36 H 0.000000 37 H 1.748618 0.000000 38 H 2.426912 2.504285 0.000000 39 H 3.067713 2.515815 1.762300 0.000000 40 H 2.530523 3.080558 1.768068 1.769233 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 -0.948116 -0.104646 0.235864 2 6 0 -1.411714 -0.539010 1.490550 3 6 0 -2.024558 -1.775182 1.690030 4 6 0 -2.198481 -2.637467 0.609524 5 6 0 -1.748839 -2.252148 -0.647153 6 6 0 -1.131674 -1.010821 -0.836768 7 8 0 -0.736083 -0.771979 -2.130065 8 6 0 -0.307636 1.293668 0.054890 9 6 0 1.148216 1.209315 -0.519203 10 6 0 -0.207367 2.051069 1.396632 11 6 0 2.138272 0.267871 0.224381 12 6 0 2.707222 -0.797275 -0.738845 13 6 0 3.549247 -1.889577 -0.072660 14 6 0 3.253555 1.068388 0.917447 15 6 0 -1.161593 2.165015 -0.923957 16 6 0 -2.612529 2.426471 -0.505470 17 1 0 -1.294120 0.110320 2.349023 18 1 0 -2.362930 -2.055057 2.682823 19 1 0 -2.675479 -3.604180 0.741423 20 1 0 -1.857884 -2.897285 -1.512862 21 1 0 -0.224541 0.043221 -2.170106 22 1 0 1.132211 0.933287 -1.583060 23 1 0 1.543523 2.233000 -0.524662 24 1 0 0.436314 1.532087 2.112304 25 1 0 -1.181529 2.195226 1.869083 26 1 0 0.222936 3.042041 1.219975 27 1 0 1.576848 -0.271110 0.999501 28 1 0 3.306663 -0.291402 -1.510343 29 1 0 1.870184 -1.270142 -1.266622 30 1 0 3.858379 -2.642462 -0.804885 31 1 0 2.979283 -2.404125 0.709452 32 1 0 4.458388 -1.488874 0.386341 33 1 0 3.908478 0.424950 1.512480 34 1 0 2.839728 1.826891 1.589698 35 1 0 3.877305 1.587280 0.178816 36 1 0 -1.179273 1.701324 -1.917308 37 1 0 -0.641536 3.123480 -1.053610 38 1 0 -3.131988 2.995403 -1.283144 39 1 0 -2.677617 3.007080 0.419533 40 1 0 -3.158701 1.490837 -0.354903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5941489 0.4388249 0.3409413 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 1181.2255276684 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) = -661.312203841 A.U. after 1 cycles Convg = 0.2361D-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. 62 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 668 with in-core refinement. Isotropic polarizability for W= 0.000000 157.02 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 -- -19.17096 -10.24303 -10.21068 -10.19158 -10.18778 Alpha occ. eigenvalues -- -10.18740 -10.18582 -10.18367 -10.18300 -10.17765 Alpha occ. eigenvalues -- -10.17713 -10.17677 -10.17605 -10.17317 -10.17212 Alpha occ. eigenvalues -- -10.16946 -1.05191 -0.85122 -0.82504 -0.79446 Alpha occ. eigenvalues -- -0.74305 -0.73288 -0.72901 -0.71230 -0.68793 Alpha occ. eigenvalues -- -0.64439 -0.61861 -0.61033 -0.59277 -0.56314 Alpha occ. eigenvalues -- -0.55581 -0.51629 -0.49204 -0.46750 -0.45949 Alpha occ. eigenvalues -- -0.45182 -0.44726 -0.44081 -0.42984 -0.42411 Alpha occ. eigenvalues -- -0.40956 -0.39978 -0.39227 -0.38675 -0.38200 Alpha occ. eigenvalues -- -0.37834 -0.37598 -0.37030 -0.36368 -0.35990 Alpha occ. eigenvalues -- -0.35034 -0.34473 -0.33895 -0.32880 -0.32302 Alpha occ. eigenvalues -- -0.31452 -0.31147 -0.30695 -0.30027 -0.24072 Alpha occ. eigenvalues -- -0.21361 Alpha virt. eigenvalues -- 0.00408 0.01575 0.06393 0.08559 0.09877 Alpha virt. eigenvalues -- 0.11020 0.11363 0.12739 0.13415 0.14045 Alpha virt. eigenvalues -- 0.14179 0.14642 0.15594 0.16235 0.16502 Alpha virt. eigenvalues -- 0.16986 0.17207 0.17685 0.17992 0.18488 Alpha virt. eigenvalues -- 0.18726 0.19775 0.19938 0.20046 0.20525 Alpha virt. eigenvalues -- 0.21772 0.22390 0.23286 0.23845 0.25014 Alpha virt. eigenvalues -- 0.25439 0.26284 0.27609 0.27784 0.28460 Alpha virt. eigenvalues -- 0.29781 0.31705 0.33104 0.35082 0.36391 Alpha virt. eigenvalues -- 0.38184 0.47291 0.48598 0.49483 0.50610 Alpha virt. eigenvalues -- 0.51590 0.51906 0.52981 0.53891 0.54487 Alpha virt. eigenvalues -- 0.55475 0.55602 0.56876 0.58237 0.59167 Alpha virt. eigenvalues -- 0.59847 0.60712 0.60937 0.61693 0.61929 Alpha virt. eigenvalues -- 0.62151 0.63061 0.63561 0.64526 0.65654 Alpha virt. eigenvalues -- 0.66416 0.68252 0.69828 0.70744 0.71297 Alpha virt. eigenvalues -- 0.71765 0.74976 0.75452 0.77162 0.78288 Alpha virt. eigenvalues -- 0.80824 0.80964 0.81837 0.82454 0.83000 Alpha virt. eigenvalues -- 0.83464 0.84232 0.84341 0.85115 0.87157 Alpha virt. eigenvalues -- 0.87380 0.87701 0.88280 0.88765 0.88801 Alpha virt. eigenvalues -- 0.89154 0.89338 0.91042 0.91693 0.91714 Alpha virt. eigenvalues -- 0.92791 0.93307 0.95548 0.95768 0.97021 Alpha virt. eigenvalues -- 0.97208 0.97753 0.99034 0.99989 1.00953 Alpha virt. eigenvalues -- 1.01757 1.02552 1.03948 1.05108 1.07221 Alpha virt. eigenvalues -- 1.09316 1.09752 1.12203 1.13747 1.16624 Alpha virt. eigenvalues -- 1.18222 1.21549 1.22885 1.23562 1.26104 Alpha virt. eigenvalues -- 1.28871 1.29660 1.31276 1.34182 1.36338 Alpha virt. eigenvalues -- 1.36611 1.38803 1.39850 1.40697 1.42158 Alpha virt. eigenvalues -- 1.43060 1.46625 1.47674 1.49631 1.53157 Alpha virt. eigenvalues -- 1.54748 1.55387 1.58342 1.60127 1.61972 Alpha virt. eigenvalues -- 1.64800 1.66661 1.68797 1.69977 1.70950 Alpha virt. eigenvalues -- 1.74218 1.76417 1.77141 1.78941 1.80599 Alpha virt. eigenvalues -- 1.81363 1.82179 1.84707 1.85158 1.85980 Alpha virt. eigenvalues -- 1.86598 1.87588 1.88542 1.88689 1.90515 Alpha virt. eigenvalues -- 1.91952 1.92489 1.93542 1.95300 1.95914 Alpha virt. eigenvalues -- 1.97078 1.97932 1.98345 2.01235 2.01764 Alpha virt. eigenvalues -- 2.02995 2.04706 2.05184 2.05776 2.06419 Alpha virt. eigenvalues -- 2.06610 2.08329 2.08960 2.09712 2.11216 Alpha virt. eigenvalues -- 2.11488 2.11983 2.12333 2.12894 2.13737 Alpha virt. eigenvalues -- 2.14318 2.16081 2.17238 2.19820 2.21119 Alpha virt. eigenvalues -- 2.24127 2.25082 2.25793 2.27390 2.27789 Alpha virt. eigenvalues -- 2.28595 2.30745 2.31689 2.32445 2.33323 Alpha virt. eigenvalues -- 2.35394 2.36445 2.37285 2.38212 2.38925 Alpha virt. eigenvalues -- 2.40101 2.40664 2.42207 2.42829 2.44759 Alpha virt. eigenvalues -- 2.47161 2.47952 2.49006 2.49740 2.51256 Alpha virt. eigenvalues -- 2.51827 2.52459 2.54283 2.55970 2.58054 Alpha virt. eigenvalues -- 2.59016 2.60441 2.61148 2.63084 2.64406 Alpha virt. eigenvalues -- 2.66852 2.68622 2.70192 2.70756 2.71674 Alpha virt. eigenvalues -- 2.72524 2.73279 2.74692 2.75024 2.76226 Alpha virt. eigenvalues -- 2.76666 2.78168 2.78624 2.78786 2.81091 Alpha virt. eigenvalues -- 2.82341 2.83054 2.85078 2.87637 2.88141 Alpha virt. eigenvalues -- 2.89155 2.90343 2.90581 2.91380 2.91770 Alpha virt. eigenvalues -- 2.93215 2.94148 2.95209 2.97519 3.04138 Alpha virt. eigenvalues -- 3.06419 3.16106 3.18271 3.20001 3.21496 Alpha virt. eigenvalues -- 3.21800 3.24299 3.25116 3.30573 3.32078 Alpha virt. eigenvalues -- 3.34060 3.34709 3.36746 3.38003 3.40032 Alpha virt. eigenvalues -- 3.42797 3.45315 3.46629 3.47319 3.48012 Alpha virt. eigenvalues -- 3.48417 3.49745 3.50987 3.52008 3.56562 Alpha virt. eigenvalues -- 3.57886 3.59995 3.87069 4.12322 4.15136 Alpha virt. eigenvalues -- 4.21581 4.27260 4.30413 4.38363 4.44266 Alpha virt. eigenvalues -- 4.48058 4.50196 4.53376 4.61031 4.61700 Alpha virt. eigenvalues -- 4.64901 4.75735 4.80157 4.87343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983585 0.518773 -0.031052 -0.033766 -0.059305 0.440399 2 C 0.518773 4.911636 0.512771 -0.030041 -0.045783 -0.008161 3 C -0.031052 0.512771 4.865999 0.538358 -0.035190 -0.047335 4 C -0.033766 -0.030041 0.538358 4.804834 0.539246 -0.018492 5 C -0.059305 -0.045783 -0.035190 0.539246 4.909404 0.518395 6 C 0.440399 -0.008161 -0.047335 -0.018492 0.518395 4.697888 7 O -0.070509 0.003970 0.000106 0.003379 -0.063506 0.265295 8 C 0.339716 -0.057880 0.007251 -0.000109 0.005837 -0.056653 9 C -0.048759 0.001559 -0.000136 0.000011 -0.000041 -0.003182 10 C -0.048358 -0.009080 0.000221 -0.000007 -0.000134 0.004960 11 C -0.006373 -0.001311 -0.000045 0.000012 0.000020 -0.001362 12 C 0.001066 0.000031 -0.000008 -0.000007 0.000109 0.000174 13 C -0.000091 -0.000003 0.000001 0.000000 -0.000008 -0.000028 14 C 0.000133 0.000005 0.000000 0.000000 0.000001 0.000053 15 C -0.050408 0.000163 -0.000122 0.000006 0.000104 -0.004769 16 C -0.005446 0.000260 0.000012 0.000008 -0.000055 -0.001391 17 H -0.040057 0.366607 -0.044857 0.005298 0.000560 0.004758 18 H 0.004274 -0.036378 0.366132 -0.042388 0.004443 0.000857 19 H 0.000815 0.004707 -0.041396 0.366024 -0.038848 0.004432 20 H 0.006308 0.000400 0.004892 -0.041142 0.354615 -0.033310 21 H -0.015525 0.000068 -0.000019 -0.000218 0.006942 -0.027657 22 H -0.009003 -0.000319 0.000015 -0.000002 0.000014 0.003059 23 H 0.005451 -0.000025 0.000002 0.000000 0.000001 -0.000007 24 H -0.006260 0.000393 0.000070 -0.000005 -0.000001 -0.000130 25 H -0.006566 0.000703 0.000128 -0.000008 -0.000001 -0.000152 26 H 0.004577 0.000464 -0.000010 0.000000 0.000002 -0.000088 27 H 0.005507 0.004142 0.000169 -0.000050 -0.000153 -0.000320 28 H 0.000021 0.000000 0.000000 0.000000 0.000001 0.000001 29 H -0.000125 -0.000061 0.000016 0.000004 -0.000377 0.000880 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 31 H 0.000004 0.000003 -0.000002 0.000002 0.000009 0.000020 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000012 0.000004 0.000000 0.000000 0.000000 0.000000 34 H 0.000056 -0.000008 0.000000 0.000000 0.000000 0.000000 35 H -0.000012 0.000000 0.000000 0.000000 0.000000 -0.000002 36 H -0.013809 -0.000322 0.000031 -0.000009 -0.000080 0.002947 37 H 0.006035 -0.000032 0.000002 0.000000 0.000001 0.000015 38 H 0.000214 0.000014 0.000000 0.000000 -0.000001 0.000032 39 H -0.000634 0.000002 -0.000002 -0.000001 0.000004 0.000029 40 H 0.007690 0.001913 -0.000024 -0.000028 -0.000075 0.001189 7 8 9 10 11 12 1 C -0.070509 0.339716 -0.048759 -0.048358 -0.006373 0.001066 2 C 0.003970 -0.057880 0.001559 -0.009080 -0.001311 0.000031 3 C 0.000106 0.007251 -0.000136 0.000221 -0.000045 -0.000008 4 C 0.003379 -0.000109 0.000011 -0.000007 0.000012 -0.000007 5 C -0.063506 0.005837 -0.000041 -0.000134 0.000020 0.000109 6 C 0.265295 -0.056653 -0.003182 0.004960 -0.001362 0.000174 7 O 8.150991 -0.006761 -0.002365 0.000055 -0.000320 -0.002415 8 C -0.006761 5.027491 0.354065 0.368081 -0.022278 0.000452 9 C -0.002365 0.354065 5.073795 -0.054623 0.347963 -0.028983 10 C 0.000055 0.368081 -0.054623 5.001155 -0.004803 0.000178 11 C -0.000320 -0.022278 0.347963 -0.004803 4.866441 0.383514 12 C -0.002415 0.000452 -0.028983 0.000178 0.383514 4.925029 13 C 0.000014 -0.000059 0.004194 0.000004 -0.040926 0.365028 14 C -0.000006 0.000517 -0.037800 -0.000645 0.371488 -0.051532 15 C -0.005112 0.360987 -0.046940 -0.054084 0.003935 -0.000104 16 C 0.000027 -0.036286 0.004093 -0.006702 -0.000111 0.000001 17 H -0.000050 -0.017436 0.000291 0.006656 -0.000050 0.000001 18 H 0.000002 -0.000148 0.000002 0.000009 -0.000001 0.000000 19 H -0.000067 0.000009 0.000000 0.000000 0.000000 0.000000 20 H -0.001171 -0.000145 0.000000 0.000002 0.000001 -0.000003 21 H 0.289601 0.007151 0.004681 0.000086 -0.001041 0.000087 22 H -0.005008 -0.038827 0.353030 0.006576 -0.044745 -0.010206 23 H 0.000186 -0.029042 0.361536 -0.011657 -0.038008 0.001743 24 H 0.000000 -0.023431 -0.007637 0.376142 0.003192 -0.000026 25 H 0.000001 -0.023345 0.005434 0.374585 0.000015 -0.000001 26 H -0.000001 -0.030309 -0.006433 0.374140 -0.000432 -0.000007 27 H -0.000054 -0.004520 -0.059549 -0.002371 0.393667 -0.045824 28 H 0.000016 0.000111 -0.006659 -0.000014 -0.036952 0.374559 29 H 0.008131 -0.000391 -0.004903 0.000009 -0.037627 0.376773 30 H 0.000000 0.000001 -0.000134 0.000000 0.004057 -0.026286 31 H 0.000000 0.000010 -0.000003 -0.000002 -0.004829 -0.035780 32 H 0.000000 -0.000002 0.000038 0.000000 -0.005192 -0.033862 33 H 0.000000 -0.000084 0.004767 -0.000042 -0.030581 -0.004918 34 H 0.000000 -0.000345 -0.004636 0.001075 -0.030799 0.005004 35 H 0.000000 0.000078 -0.007245 0.000017 -0.033237 -0.005988 36 H 0.005574 -0.032920 -0.008017 0.006303 0.000174 0.000000 37 H 0.000131 -0.033776 -0.005753 -0.008928 0.000102 -0.000001 38 H -0.000007 0.004074 -0.000107 0.000127 0.000001 0.000000 39 H -0.000007 -0.005092 0.000046 0.002174 0.000001 0.000000 40 H 0.000034 -0.007031 0.000169 -0.000724 0.000002 0.000000 13 14 15 16 17 18 1 C -0.000091 0.000133 -0.050408 -0.005446 -0.040057 0.004274 2 C -0.000003 0.000005 0.000163 0.000260 0.366607 -0.036378 3 C 0.000001 0.000000 -0.000122 0.000012 -0.044857 0.366132 4 C 0.000000 0.000000 0.000006 0.000008 0.005298 -0.042388 5 C -0.000008 0.000001 0.000104 -0.000055 0.000560 0.004443 6 C -0.000028 0.000053 -0.004769 -0.001391 0.004758 0.000857 7 O 0.000014 -0.000006 -0.005112 0.000027 -0.000050 0.000002 8 C -0.000059 0.000517 0.360987 -0.036286 -0.017436 -0.000148 9 C 0.004194 -0.037800 -0.046940 0.004093 0.000291 0.000002 10 C 0.000004 -0.000645 -0.054084 -0.006702 0.006656 0.000009 11 C -0.040926 0.371488 0.003935 -0.000111 -0.000050 -0.000001 12 C 0.365028 -0.051532 -0.000104 0.000001 0.000001 0.000000 13 C 4.927271 -0.004121 0.000001 0.000000 0.000000 0.000000 14 C -0.004121 4.967011 -0.000083 0.000001 -0.000007 0.000000 15 C 0.000001 -0.000083 4.974602 0.363178 0.000333 0.000002 16 C 0.000000 0.000001 0.363178 4.929836 -0.000099 0.000000 17 H 0.000000 -0.000007 0.000333 -0.000099 0.644053 -0.006740 18 H 0.000000 0.000000 0.000002 0.000000 -0.006740 0.638189 19 H 0.000000 0.000000 0.000000 0.000000 -0.000221 -0.005686 20 H 0.000000 0.000000 0.000002 0.000001 0.000016 -0.000181 21 H -0.000002 0.000039 0.000673 -0.000239 -0.000005 0.000000 22 H 0.000334 0.003147 -0.006896 0.000139 -0.000018 0.000000 23 H -0.000190 -0.009935 -0.005464 0.000005 -0.000013 0.000000 24 H 0.000003 -0.001148 0.005392 0.000126 0.001280 0.000001 25 H 0.000000 0.000063 -0.007986 0.002223 0.001107 0.000003 26 H 0.000000 -0.000147 -0.005554 -0.000377 -0.000053 0.000000 27 H -0.005467 -0.045694 0.000563 -0.000003 -0.000103 -0.000003 28 H -0.040076 -0.008923 0.000007 0.000000 0.000000 0.000000 29 H -0.035452 0.005315 -0.000036 0.000001 0.000000 0.000000 30 H 0.378786 0.000105 0.000000 0.000000 0.000000 0.000000 31 H 0.386842 -0.000686 0.000000 0.000000 0.000000 0.000000 32 H 0.386327 0.002155 0.000000 0.000000 0.000000 0.000000 33 H 0.001896 0.380016 0.000002 0.000000 0.000000 0.000000 34 H 0.000078 0.377214 -0.000031 0.000001 -0.000006 0.000000 35 H -0.000442 0.377681 0.000005 0.000000 0.000000 0.000000 36 H 0.000000 -0.000001 0.366142 -0.038301 -0.000025 0.000000 37 H 0.000000 -0.000023 0.372191 -0.039031 -0.000012 0.000000 38 H 0.000000 0.000000 -0.026032 0.377488 0.000003 0.000000 39 H 0.000000 0.000000 -0.034723 0.387516 -0.000115 0.000000 40 H 0.000000 0.000000 -0.034284 0.387861 0.000001 -0.000004 19 20 21 22 23 24 1 C 0.000815 0.006308 -0.015525 -0.009003 0.005451 -0.006260 2 C 0.004707 0.000400 0.000068 -0.000319 -0.000025 0.000393 3 C -0.041396 0.004892 -0.000019 0.000015 0.000002 0.000070 4 C 0.366024 -0.041142 -0.000218 -0.000002 0.000000 -0.000005 5 C -0.038848 0.354615 0.006942 0.000014 0.000001 -0.000001 6 C 0.004432 -0.033310 -0.027657 0.003059 -0.000007 -0.000130 7 O -0.000067 -0.001171 0.289601 -0.005008 0.000186 0.000000 8 C 0.000009 -0.000145 0.007151 -0.038827 -0.029042 -0.023431 9 C 0.000000 0.000000 0.004681 0.353030 0.361536 -0.007637 10 C 0.000000 0.000002 0.000086 0.006576 -0.011657 0.376142 11 C 0.000000 0.000001 -0.001041 -0.044745 -0.038008 0.003192 12 C 0.000000 -0.000003 0.000087 -0.010206 0.001743 -0.000026 13 C 0.000000 0.000000 -0.000002 0.000334 -0.000190 0.000003 14 C 0.000000 0.000000 0.000039 0.003147 -0.009935 -0.001148 15 C 0.000000 0.000002 0.000673 -0.006896 -0.005464 0.005392 16 C 0.000000 0.000001 -0.000239 0.000139 0.000005 0.000126 17 H -0.000221 0.000016 -0.000005 -0.000018 -0.000013 0.001280 18 H -0.005686 -0.000181 0.000000 0.000000 0.000000 0.000001 19 H 0.633611 -0.006592 0.000005 0.000000 0.000000 0.000000 20 H -0.006592 0.623634 -0.000152 0.000001 0.000000 0.000000 21 H 0.000005 -0.000152 0.391855 0.018133 -0.000641 0.000002 22 H 0.000000 0.000001 0.018133 0.687070 -0.032068 0.000025 23 H 0.000000 0.000000 -0.000641 -0.032068 0.642049 -0.000270 24 H 0.000000 0.000000 0.000002 0.000025 -0.000270 0.600795 25 H 0.000000 0.000000 -0.000002 -0.000213 0.000113 -0.033946 26 H 0.000000 0.000000 0.000011 0.000028 0.005194 -0.031382 27 H 0.000000 0.000000 0.000010 0.004926 0.004774 0.003465 28 H 0.000000 0.000000 -0.000077 0.004015 0.000681 0.000003 29 H -0.000001 0.000034 0.000212 0.002049 0.000075 -0.000003 30 H 0.000000 0.000000 -0.000001 -0.000018 0.000004 0.000000 31 H 0.000000 0.000000 -0.000002 0.000025 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 33 H 0.000000 0.000000 -0.000001 -0.000228 0.000278 0.000116 34 H 0.000000 0.000000 -0.000001 -0.000058 0.002129 0.001525 35 H 0.000000 0.000000 0.000000 0.000706 0.003607 0.000006 36 H 0.000000 0.000006 0.006093 0.002481 -0.000033 -0.000197 37 H 0.000000 0.000000 -0.000235 0.000165 0.005590 -0.000019 38 H 0.000000 0.000000 -0.000001 -0.000007 -0.000002 -0.000001 39 H 0.000000 0.000000 0.000016 0.000002 -0.000009 -0.000103 40 H 0.000000 -0.000001 -0.000018 0.000003 0.000001 -0.000028 25 26 27 28 29 30 1 C -0.006566 0.004577 0.005507 0.000021 -0.000125 0.000000 2 C 0.000703 0.000464 0.004142 0.000000 -0.000061 0.000000 3 C 0.000128 -0.000010 0.000169 0.000000 0.000016 0.000000 4 C -0.000008 0.000000 -0.000050 0.000000 0.000004 0.000000 5 C -0.000001 0.000002 -0.000153 0.000001 -0.000377 0.000000 6 C -0.000152 -0.000088 -0.000320 0.000001 0.000880 -0.000002 7 O 0.000001 -0.000001 -0.000054 0.000016 0.008131 0.000000 8 C -0.023345 -0.030309 -0.004520 0.000111 -0.000391 0.000001 9 C 0.005434 -0.006433 -0.059549 -0.006659 -0.004903 -0.000134 10 C 0.374585 0.374140 -0.002371 -0.000014 0.000009 0.000000 11 C 0.000015 -0.000432 0.393667 -0.036952 -0.037627 0.004057 12 C -0.000001 -0.000007 -0.045824 0.374559 0.376773 -0.026286 13 C 0.000000 0.000000 -0.005467 -0.040076 -0.035452 0.378786 14 C 0.000063 -0.000147 -0.045694 -0.008923 0.005315 0.000105 15 C -0.007986 -0.005554 0.000563 0.000007 -0.000036 0.000000 16 C 0.002223 -0.000377 -0.000003 0.000000 0.000001 0.000000 17 H 0.001107 -0.000053 -0.000103 0.000000 0.000000 0.000000 18 H 0.000003 0.000000 -0.000003 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000034 0.000000 21 H -0.000002 0.000011 0.000010 -0.000077 0.000212 -0.000001 22 H -0.000213 0.000028 0.004926 0.004015 0.002049 -0.000018 23 H 0.000113 0.005194 0.004774 0.000681 0.000075 0.000004 24 H -0.033946 -0.031382 0.003465 0.000003 -0.000003 0.000000 25 H 0.605132 -0.030571 -0.000186 0.000000 0.000000 0.000000 26 H -0.030571 0.618901 0.000061 0.000001 -0.000001 0.000000 27 H -0.000186 0.000061 0.644912 0.006595 -0.004321 0.000011 28 H 0.000000 0.000001 0.006595 0.656029 -0.038633 -0.002482 29 H 0.000000 -0.000001 -0.004321 -0.038633 0.627378 -0.004068 30 H 0.000000 0.000000 0.000011 -0.002482 -0.004068 0.612258 31 H 0.000000 0.000000 0.005682 0.005516 -0.004247 -0.031389 32 H 0.000000 0.000000 -0.000309 -0.005270 0.005077 -0.032040 33 H -0.000001 0.000007 -0.003864 -0.000098 0.000013 -0.000114 34 H -0.000005 0.000867 -0.003589 -0.000026 -0.000197 0.000000 35 H -0.000002 -0.000001 0.005811 0.006238 -0.000002 -0.000024 36 H 0.000018 0.000024 0.000011 0.000001 -0.000065 0.000000 37 H -0.000017 0.004650 -0.000005 0.000000 -0.000001 0.000000 38 H -0.000109 -0.000040 0.000000 0.000000 0.000000 0.000000 39 H 0.002735 0.000376 0.000000 0.000000 0.000000 0.000000 40 H 0.000577 0.000060 -0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000004 0.000001 0.000012 0.000056 -0.000012 -0.013809 2 C 0.000003 0.000000 0.000004 -0.000008 0.000000 -0.000322 3 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000031 4 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000009 5 C 0.000009 0.000000 0.000000 0.000000 0.000000 -0.000080 6 C 0.000020 0.000000 0.000000 0.000000 -0.000002 0.002947 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.005574 8 C 0.000010 -0.000002 -0.000084 -0.000345 0.000078 -0.032920 9 C -0.000003 0.000038 0.004767 -0.004636 -0.007245 -0.008017 10 C -0.000002 0.000000 -0.000042 0.001075 0.000017 0.006303 11 C -0.004829 -0.005192 -0.030581 -0.030799 -0.033237 0.000174 12 C -0.035780 -0.033862 -0.004918 0.005004 -0.005988 0.000000 13 C 0.386842 0.386327 0.001896 0.000078 -0.000442 0.000000 14 C -0.000686 0.002155 0.380016 0.377214 0.377681 -0.000001 15 C 0.000000 0.000000 0.000002 -0.000031 0.000005 0.366142 16 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.038301 17 H 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000025 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 21 H -0.000002 0.000000 -0.000001 -0.000001 0.000000 0.006093 22 H 0.000025 0.000000 -0.000228 -0.000058 0.000706 0.002481 23 H 0.000000 0.000006 0.000278 0.002129 0.003607 -0.000033 24 H 0.000000 0.000000 0.000116 0.001525 0.000006 -0.000197 25 H 0.000000 0.000000 -0.000001 -0.000005 -0.000002 0.000018 26 H 0.000000 0.000000 0.000007 0.000867 -0.000001 0.000024 27 H 0.005682 -0.000309 -0.003864 -0.003589 0.005811 0.000011 28 H 0.005516 -0.005270 -0.000098 -0.000026 0.006238 0.000001 29 H -0.004247 0.005077 0.000013 -0.000197 -0.000002 -0.000065 30 H -0.031389 -0.032040 -0.000114 0.000000 -0.000024 0.000000 31 H 0.604699 -0.033755 0.000499 -0.000023 0.000089 0.000000 32 H -0.033755 0.611401 0.002319 -0.000134 0.000322 0.000000 33 H 0.000499 0.002319 0.609981 -0.030615 -0.032750 0.000000 34 H -0.000023 -0.000134 -0.030615 0.616173 -0.032837 0.000000 35 H 0.000089 0.000322 -0.032750 -0.032837 0.619788 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.664995 37 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.036919 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004825 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.005218 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003879 37 38 39 40 1 C 0.006035 0.000214 -0.000634 0.007690 2 C -0.000032 0.000014 0.000002 0.001913 3 C 0.000002 0.000000 -0.000002 -0.000024 4 C 0.000000 0.000000 -0.000001 -0.000028 5 C 0.000001 -0.000001 0.000004 -0.000075 6 C 0.000015 0.000032 0.000029 0.001189 7 O 0.000131 -0.000007 -0.000007 0.000034 8 C -0.033776 0.004074 -0.005092 -0.007031 9 C -0.005753 -0.000107 0.000046 0.000169 10 C -0.008928 0.000127 0.002174 -0.000724 11 C 0.000102 0.000001 0.000001 0.000002 12 C -0.000001 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C -0.000023 0.000000 0.000000 0.000000 15 C 0.372191 -0.026032 -0.034723 -0.034284 16 C -0.039031 0.377488 0.387516 0.387861 17 H -0.000012 0.000003 -0.000115 0.000001 18 H 0.000000 0.000000 0.000000 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 21 H -0.000235 -0.000001 0.000016 -0.000018 22 H 0.000165 -0.000007 0.000002 0.000003 23 H 0.005590 -0.000002 -0.000009 0.000001 24 H -0.000019 -0.000001 -0.000103 -0.000028 25 H -0.000017 -0.000109 0.002735 0.000577 26 H 0.004650 -0.000040 0.000376 0.000060 27 H -0.000005 0.000000 0.000000 -0.000001 28 H 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H -0.036919 -0.004825 0.005218 -0.003879 37 H 0.646722 -0.002420 -0.005189 0.005327 38 H -0.002420 0.611497 -0.031849 -0.030034 39 H -0.005189 -0.031849 0.607499 -0.031997 40 H 0.005327 -0.030034 -0.031997 0.580965 Mulliken atomic charges: 1 1 C 0.121420 2 C -0.139182 3 C -0.095979 4 C -0.090910 5 C -0.096152 6 C 0.257656 7 O -0.570154 8 C -0.048964 9 C -0.181768 10 C -0.320383 11 C -0.033563 12 C -0.187796 13 C -0.323914 14 C -0.324194 15 C -0.165659 16 C -0.324738 17 H 0.078905 18 H 0.077615 19 H 0.083208 20 H 0.092787 21 H 0.320172 22 H 0.061672 23 H 0.093935 24 H 0.112053 25 H 0.110273 26 H 0.096043 27 H 0.096080 28 H 0.085415 29 H 0.104542 30 H 0.101336 31 H 0.107316 32 H 0.102919 33 H 0.103386 34 H 0.099192 35 H 0.098194 36 H 0.079385 37 H 0.091430 38 H 0.101982 39 H 0.104102 40 H 0.122336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121420 2 C -0.060278 3 C -0.018364 4 C -0.007702 5 C -0.003364 6 C 0.257656 7 O -0.249982 8 C -0.048964 9 C -0.026161 10 C -0.002013 11 C 0.062518 12 C 0.002161 13 C -0.012342 14 C -0.023422 15 C 0.005155 16 C 0.003682 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 -0.113287 2 C 0.006342 3 C -0.101653 4 C 0.050582 5 C -0.096162 6 C 0.428364 7 O -0.685682 8 C 0.164874 9 C 0.033322 10 C 0.009216 11 C 0.085549 12 C 0.120744 13 C 0.071503 14 C 0.064530 15 C 0.082768 16 C 0.053265 17 H 0.036545 18 H 0.009963 19 H 0.014407 20 H 0.034411 21 H 0.318636 22 H -0.059490 23 H -0.049879 24 H -0.006645 25 H -0.008120 26 H -0.016550 27 H -0.036251 28 H -0.058179 29 H -0.037472 30 H -0.035492 31 H -0.022216 32 H -0.023468 33 H -0.028026 34 H -0.022159 35 H -0.031019 36 H -0.040107 37 H -0.056465 38 H -0.036952 39 H -0.016870 40 H -0.002879 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113287 2 C 0.042887 3 C -0.091690 4 C 0.064990 5 C -0.061751 6 C 0.428364 7 O -0.367046 8 C 0.164874 9 C -0.076048 10 C -0.022099 11 C 0.049299 12 C 0.025094 13 C -0.009673 14 C -0.016673 15 C -0.013804 16 C -0.003436 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): = 3875.1532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6389 Y= 1.3599 Z= 0.6344 Tot= 1.6310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.9494 YY= -97.5074 ZZ= -99.8183 XY= 1.2359 XZ= -2.4051 YZ= -2.0804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1911 YY= 2.2510 ZZ= -0.0599 XY= 1.2359 XZ= -2.4051 YZ= -2.0804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0636 YYY= -8.7481 ZZZ= 1.0825 XYY= -11.8992 XXY= -4.6720 XXZ= -1.3139 XZZ= -0.9382 YZZ= 3.9069 YYZ= -3.4565 XYZ= 2.6115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2729.3557 YYYY= -1766.8571 ZZZZ= -819.1429 XXXY= 3.8841 XXXZ= 3.5913 YYYX= 43.8311 YYYZ= 11.0626 ZZZX= -18.5132 ZZZY= -15.2324 XXYY= -725.5656 XXZZ= -578.0655 YYZZ= -434.2816 XXYZ= -7.3556 YYXZ= -4.8527 ZZXY= 1.8770 N-N= 1.181225527668D+03 E-N=-3.894324720371D+03 KE= 6.548542337636D+02 Exact polarizability: 149.425 16.439 171.824 -7.376 -0.398 149.798 Approx polarizability: 193.851 35.827 250.065 -17.993 1.729 260.693 Full mass-weighted force constant matrix: Low frequencies --- -10.6615 -4.8308 0.0008 0.0009 0.0010 6.0672 Low frequencies --- 30.6613 49.9592 62.6232 Diagonal vibrational polarizability: 59.3794519 19.4451357 11.2141741 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 -- 30.2908 49.7370 62.6016 Red. masses -- 3.4334 3.8741 3.5106 Frc consts -- 0.0019 0.0056 0.0081 IR Inten -- 0.0328 0.1038 0.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 0.02 0.02 -0.02 0.04 -0.01 2 6 -0.09 0.04 0.01 -0.08 0.05 0.00 0.08 0.01 0.02 3 6 -0.13 0.06 0.02 -0.05 0.04 0.00 0.18 -0.03 0.05 4 6 -0.11 0.04 0.04 0.08 -0.01 0.02 0.17 -0.04 0.06 5 6 -0.04 -0.01 0.05 0.17 -0.04 0.04 0.06 0.00 0.03 6 6 0.00 -0.03 0.04 0.13 -0.02 0.04 -0.04 0.04 0.00 7 8 0.05 -0.07 0.05 0.22 -0.05 0.06 -0.13 0.07 -0.03 8 6 0.00 -0.02 0.01 -0.03 0.04 0.02 -0.02 0.04 -0.02 9 6 0.00 -0.03 0.01 -0.01 0.09 0.05 -0.01 -0.02 0.00 10 6 0.00 -0.01 0.00 -0.07 0.05 0.02 -0.03 0.05 -0.03 11 6 0.00 -0.05 -0.02 -0.03 0.00 -0.02 -0.07 -0.07 0.02 12 6 0.11 0.08 -0.10 -0.10 0.02 -0.08 0.01 0.00 -0.02 13 6 0.21 0.10 -0.19 -0.20 -0.09 -0.14 -0.02 -0.04 -0.06 14 6 -0.08 -0.07 0.13 0.02 -0.08 0.00 -0.13 -0.13 0.18 15 6 0.02 -0.02 -0.01 -0.03 -0.01 -0.01 0.03 0.06 -0.04 16 6 0.02 0.01 -0.02 -0.03 0.02 -0.01 0.00 0.02 -0.12 17 1 -0.11 0.06 0.00 -0.17 0.09 -0.01 0.09 0.02 0.01 18 1 -0.18 0.10 0.01 -0.12 0.06 -0.02 0.26 -0.05 0.07 19 1 -0.14 0.05 0.04 0.11 -0.03 0.01 0.25 -0.08 0.09 20 1 -0.02 -0.03 0.06 0.27 -0.08 0.05 0.05 -0.01 0.04 21 1 0.07 -0.09 0.04 0.21 -0.04 0.08 -0.21 0.12 -0.07 22 1 -0.01 -0.02 0.00 0.03 0.21 0.02 -0.02 -0.04 0.01 23 1 0.02 -0.04 0.01 0.00 0.09 0.17 0.04 -0.04 0.00 24 1 -0.03 -0.03 0.02 -0.06 0.08 0.02 -0.05 0.06 -0.01 25 1 0.00 0.04 -0.02 -0.08 0.03 0.00 -0.04 0.07 -0.05 26 1 0.05 -0.03 0.00 -0.10 0.07 0.01 -0.01 0.05 -0.03 27 1 -0.02 -0.16 -0.11 -0.04 -0.01 -0.03 -0.13 -0.13 -0.07 28 1 0.08 0.20 -0.05 -0.05 0.03 -0.03 0.05 0.07 0.05 29 1 0.16 0.05 -0.15 -0.12 0.12 -0.13 0.04 0.04 -0.11 30 1 0.28 0.19 -0.25 -0.23 -0.06 -0.19 0.03 0.03 -0.10 31 1 0.26 -0.02 -0.23 -0.27 -0.11 -0.20 -0.07 -0.11 -0.14 32 1 0.17 0.14 -0.15 -0.19 -0.19 -0.08 -0.06 -0.06 0.04 33 1 -0.11 -0.09 0.14 0.01 -0.14 -0.06 -0.20 -0.18 0.21 34 1 -0.15 -0.13 0.15 0.07 -0.11 0.06 -0.17 -0.16 0.18 35 1 -0.03 0.00 0.21 0.02 -0.06 0.01 -0.04 -0.10 0.27 36 1 0.01 -0.05 0.00 -0.05 -0.07 0.02 0.09 0.11 -0.07 37 1 0.03 -0.03 -0.03 -0.03 -0.02 -0.08 0.02 0.07 0.02 38 1 0.03 0.00 -0.04 -0.04 -0.05 -0.05 0.05 0.07 -0.12 39 1 0.03 0.04 -0.04 -0.01 0.11 -0.06 -0.07 -0.04 -0.09 40 1 0.00 0.03 0.00 -0.02 0.04 0.09 0.00 0.01 -0.22 4 5 6 A A A Frequencies -- 70.0455 100.4926 103.0040 Red. masses -- 2.4084 1.9701 2.2623 Frc consts -- 0.0070 0.0117 0.0141 IR Inten -- 0.1177 0.2279 5.9159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 0.03 -0.01 -0.01 0.05 -0.04 0.02 2 6 -0.03 -0.01 -0.02 0.02 0.01 -0.01 0.13 -0.07 0.03 3 6 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.07 -0.05 0.02 4 6 0.06 -0.06 0.00 -0.03 0.02 0.00 -0.09 0.03 -0.01 5 6 0.05 -0.06 0.00 -0.02 0.01 0.00 -0.13 0.04 -0.02 6 6 0.00 -0.03 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 7 8 0.00 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 0.00 0.00 8 6 -0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.00 -0.01 0.00 9 6 -0.03 -0.03 -0.04 0.01 0.00 -0.07 0.03 0.05 0.06 10 6 -0.01 -0.02 -0.03 0.07 -0.02 -0.02 -0.10 0.04 -0.02 11 6 -0.03 -0.01 -0.01 0.01 0.02 -0.05 0.02 0.03 0.03 12 6 0.01 -0.01 0.02 0.13 0.07 -0.04 0.01 0.05 -0.01 13 6 0.03 0.02 0.05 -0.11 -0.06 0.06 -0.04 -0.01 -0.04 14 6 -0.06 0.02 0.01 -0.07 0.04 0.05 0.04 0.00 0.05 15 6 -0.02 -0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.10 -0.07 16 6 0.07 0.26 0.13 -0.02 -0.06 0.09 0.03 0.03 -0.03 17 1 -0.05 0.01 -0.03 0.03 0.01 -0.01 0.23 -0.11 0.05 18 1 0.02 -0.02 -0.01 -0.01 0.04 0.00 0.14 -0.07 0.04 19 1 0.10 -0.07 0.02 -0.05 0.04 0.01 -0.17 0.07 -0.03 20 1 0.08 -0.07 0.01 -0.04 0.00 0.01 -0.21 0.08 -0.04 21 1 -0.06 -0.01 -0.04 -0.03 0.00 -0.03 0.29 -0.18 0.07 22 1 -0.03 -0.07 -0.03 -0.02 -0.04 -0.06 0.07 0.13 0.03 23 1 -0.03 -0.03 -0.07 0.00 0.00 -0.11 0.00 0.06 0.13 24 1 0.01 -0.01 -0.05 0.07 -0.04 -0.04 -0.03 0.14 -0.01 25 1 0.00 -0.03 -0.01 0.09 0.01 0.00 -0.12 -0.09 -0.03 26 1 -0.02 -0.01 -0.04 0.10 -0.03 -0.03 -0.24 0.09 -0.05 27 1 -0.04 -0.01 -0.02 -0.02 -0.03 -0.11 0.02 0.02 0.02 28 1 0.01 -0.01 0.02 0.34 0.09 0.13 0.04 0.07 0.03 29 1 0.03 -0.04 0.01 0.21 0.18 -0.26 0.00 0.10 -0.04 30 1 0.05 0.01 0.07 0.07 0.03 0.05 -0.04 0.03 -0.08 31 1 0.02 0.02 0.05 -0.38 -0.14 -0.19 -0.08 -0.04 -0.09 32 1 0.01 0.05 0.06 -0.23 -0.17 0.39 -0.05 -0.06 0.01 33 1 -0.06 0.04 0.03 -0.06 0.04 0.05 0.04 -0.02 0.02 34 1 -0.09 0.02 -0.02 -0.14 -0.02 0.07 0.04 -0.02 0.08 35 1 -0.05 0.01 0.01 -0.06 0.12 0.11 0.03 0.03 0.06 36 1 -0.21 -0.12 0.03 -0.06 0.01 0.01 -0.08 -0.24 0.00 37 1 0.10 -0.09 -0.20 -0.06 0.01 0.02 0.03 -0.14 -0.22 38 1 0.02 0.13 0.07 -0.07 -0.05 0.12 -0.02 -0.16 -0.14 39 1 0.28 0.49 0.00 0.00 -0.08 0.10 0.11 0.27 -0.17 40 1 -0.02 0.36 0.43 0.01 -0.07 0.09 0.02 0.08 0.24 7 8 9 A A A Frequencies -- 136.5880 189.2575 214.4446 Red. masses -- 2.4492 2.0974 2.5636 Frc consts -- 0.0269 0.0443 0.0695 IR Inten -- 0.2645 2.2173 0.1832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 -0.02 0.02 0.02 -0.03 0.02 0.07 2 6 -0.06 -0.03 0.02 -0.09 0.04 0.00 0.01 -0.04 0.07 3 6 -0.03 -0.05 0.02 -0.07 0.03 -0.02 0.04 -0.06 0.01 4 6 0.00 -0.06 0.02 0.05 -0.01 -0.01 -0.01 0.01 -0.05 5 6 -0.01 -0.05 0.02 0.08 -0.01 0.00 -0.02 0.07 -0.03 6 6 -0.04 -0.03 0.02 -0.01 0.04 0.01 0.02 0.05 0.04 7 8 -0.06 -0.02 0.02 -0.12 0.11 -0.01 0.13 0.10 0.09 8 6 -0.01 -0.03 0.04 0.00 0.00 0.01 -0.04 0.01 0.02 9 6 -0.01 -0.01 0.05 0.02 -0.03 0.03 -0.05 -0.06 -0.02 10 6 -0.04 -0.06 0.06 -0.03 0.05 -0.02 -0.01 0.05 -0.01 11 6 0.06 0.04 0.01 0.05 -0.02 0.03 -0.04 -0.08 -0.05 12 6 0.07 0.07 -0.02 0.06 -0.02 0.02 0.03 -0.09 -0.01 13 6 -0.05 -0.03 -0.04 0.04 -0.05 -0.02 0.07 -0.02 0.05 14 6 0.06 0.11 -0.07 0.07 0.00 -0.03 -0.06 -0.01 -0.11 15 6 0.09 0.04 0.01 -0.01 -0.06 -0.02 -0.04 -0.01 -0.01 16 6 0.07 0.11 -0.15 -0.01 -0.08 0.02 -0.04 0.04 -0.04 17 1 -0.08 -0.03 0.02 -0.14 0.05 0.00 0.02 -0.07 0.09 18 1 -0.03 -0.05 0.02 -0.13 0.03 -0.04 0.08 -0.14 0.00 19 1 0.04 -0.08 0.03 0.11 -0.04 -0.01 -0.02 0.01 -0.09 20 1 0.01 -0.05 0.02 0.13 -0.02 0.00 -0.02 0.11 -0.06 21 1 -0.11 0.01 0.01 -0.02 0.05 0.01 0.16 0.08 0.17 22 1 -0.02 -0.02 0.05 0.02 -0.05 0.04 -0.06 -0.04 -0.03 23 1 -0.05 0.00 0.04 0.02 -0.04 0.02 -0.02 -0.08 -0.03 24 1 -0.09 -0.10 0.08 -0.06 0.07 0.03 0.01 0.09 -0.01 25 1 -0.06 -0.04 0.02 -0.05 0.07 -0.05 -0.01 0.04 0.00 26 1 -0.01 -0.07 0.11 -0.02 0.04 -0.04 -0.04 0.06 -0.06 27 1 0.12 0.01 0.04 0.08 -0.02 0.05 -0.02 -0.07 -0.03 28 1 0.15 0.09 0.06 0.08 0.00 0.05 0.04 -0.07 0.00 29 1 0.08 0.15 -0.11 0.07 0.00 -0.01 0.08 -0.15 -0.04 30 1 0.07 0.07 -0.10 0.17 0.06 -0.08 0.45 0.17 0.01 31 1 -0.19 -0.14 -0.22 -0.02 -0.19 -0.15 -0.04 -0.28 -0.21 32 1 -0.13 -0.11 0.18 -0.03 -0.07 0.14 -0.15 0.10 0.38 33 1 0.19 0.15 -0.18 0.14 0.02 -0.09 -0.03 0.06 -0.06 34 1 0.06 0.04 0.01 0.09 -0.02 0.02 -0.07 0.04 -0.17 35 1 -0.08 0.20 -0.12 0.00 0.04 -0.06 -0.08 -0.06 -0.16 36 1 0.17 0.09 -0.02 -0.04 -0.12 0.01 -0.05 -0.03 0.01 37 1 0.15 0.02 0.10 -0.04 -0.05 -0.10 -0.02 -0.02 -0.02 38 1 0.22 0.26 -0.14 -0.17 -0.45 -0.15 0.03 0.13 -0.03 39 1 0.00 -0.01 -0.08 0.01 0.28 -0.20 -0.06 -0.02 0.00 40 1 -0.04 0.14 -0.34 0.13 -0.09 0.44 -0.11 0.06 -0.14 10 11 12 A A A Frequencies -- 226.0362 235.4325 244.6869 Red. masses -- 1.5806 1.4472 1.3590 Frc consts -- 0.0476 0.0473 0.0479 IR Inten -- 6.4107 27.4268 4.2568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 -0.02 0.01 -0.02 0.01 -0.01 2 6 -0.02 -0.02 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 3 6 -0.02 -0.03 0.00 -0.05 0.01 -0.01 0.02 0.01 0.00 4 6 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 5 6 0.02 0.00 0.00 0.05 -0.03 0.01 -0.01 0.02 -0.01 6 6 0.00 0.02 0.04 0.01 -0.01 0.01 -0.01 0.01 -0.01 7 8 -0.01 0.08 0.05 -0.08 0.06 -0.01 0.04 -0.01 0.00 8 6 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 9 6 -0.01 0.00 -0.03 0.02 0.03 0.01 0.00 -0.04 0.02 10 6 0.01 -0.01 0.01 -0.02 0.03 -0.04 -0.03 0.05 -0.04 11 6 0.01 -0.01 -0.09 0.02 0.01 0.00 0.02 -0.02 0.05 12 6 0.08 0.01 -0.07 0.02 0.01 0.00 0.03 -0.02 0.04 13 6 -0.02 0.01 0.06 0.01 0.01 0.01 0.03 -0.07 -0.04 14 6 -0.04 -0.02 -0.01 0.05 -0.04 0.01 -0.01 0.04 0.01 15 6 0.00 -0.02 -0.01 -0.04 -0.06 -0.04 -0.03 -0.01 -0.02 16 6 0.00 0.01 -0.05 0.00 0.02 0.04 -0.01 0.00 0.05 17 1 -0.04 -0.04 0.05 -0.03 0.01 0.00 0.01 0.02 -0.01 18 1 -0.04 -0.05 -0.01 -0.09 0.03 -0.02 0.04 0.00 0.00 19 1 0.01 -0.03 -0.04 0.02 -0.02 0.01 0.01 0.01 0.00 20 1 0.04 0.02 -0.01 0.08 -0.05 0.02 -0.03 0.02 -0.01 21 1 0.18 -0.04 0.13 0.34 -0.20 0.10 -0.14 0.09 -0.04 22 1 -0.02 0.06 -0.05 0.07 0.09 -0.02 0.01 -0.08 0.03 23 1 -0.02 0.00 0.00 0.00 0.04 0.06 0.01 -0.04 -0.01 24 1 -0.01 -0.03 0.02 0.08 0.11 -0.07 0.00 0.12 -0.03 25 1 0.01 0.02 0.00 0.00 -0.07 0.02 -0.03 0.02 -0.03 26 1 0.05 -0.02 0.02 -0.13 0.07 -0.09 -0.09 0.07 -0.09 27 1 0.01 -0.07 -0.13 0.01 0.01 -0.01 0.04 -0.03 0.06 28 1 0.16 -0.02 -0.03 0.04 0.01 0.01 0.02 -0.01 0.04 29 1 0.11 0.02 -0.13 0.03 0.01 -0.01 0.02 0.00 0.03 30 1 -0.37 -0.30 0.23 0.04 0.02 0.02 -0.12 -0.10 -0.07 31 1 0.03 0.40 0.36 -0.02 -0.01 -0.02 0.09 -0.02 0.04 32 1 0.18 -0.06 -0.27 -0.02 0.01 0.06 0.12 -0.14 -0.16 33 1 0.03 -0.06 -0.11 -0.05 -0.06 0.09 0.30 0.03 -0.33 34 1 -0.08 -0.15 0.11 0.08 0.04 -0.06 -0.03 -0.25 0.33 35 1 -0.09 0.13 0.05 0.14 -0.14 0.02 -0.31 0.41 0.01 36 1 0.02 -0.05 0.01 -0.11 -0.13 0.00 -0.08 -0.01 -0.02 37 1 0.02 -0.03 -0.02 -0.01 -0.08 -0.12 -0.03 -0.02 -0.05 38 1 0.02 -0.05 -0.11 0.11 0.41 0.26 0.01 0.17 0.16 39 1 -0.02 0.09 -0.10 0.08 -0.33 0.27 0.03 -0.16 0.16 40 1 -0.01 0.03 0.01 -0.16 0.05 -0.33 -0.07 0.01 -0.11 13 14 15 A A A Frequencies -- 255.1357 274.0246 297.7516 Red. masses -- 2.2560 1.5679 2.1547 Frc consts -- 0.0865 0.0694 0.1126 IR Inten -- 21.5527 36.4396 29.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 0.01 0.01 -0.05 -0.12 0.05 -0.03 2 6 0.02 -0.02 0.02 0.03 0.04 -0.04 -0.11 0.05 -0.03 3 6 -0.03 0.00 -0.01 0.03 0.05 0.01 0.09 -0.04 0.02 4 6 0.00 0.00 -0.02 0.01 0.03 0.03 0.07 -0.04 0.02 5 6 0.05 -0.01 0.00 0.01 0.00 0.02 -0.11 0.04 -0.02 6 6 0.04 0.00 0.02 0.01 -0.01 -0.03 -0.09 0.03 -0.02 7 8 -0.04 0.07 0.01 -0.03 -0.03 -0.06 0.06 -0.02 0.01 8 6 0.03 -0.02 0.00 -0.01 0.02 0.01 -0.03 0.01 -0.03 9 6 -0.01 -0.03 -0.02 -0.01 0.04 0.03 0.00 -0.01 0.01 10 6 0.14 -0.03 -0.01 -0.05 -0.06 0.06 0.07 -0.03 -0.01 11 6 -0.06 0.02 0.05 -0.02 -0.03 -0.04 0.03 0.02 0.04 12 6 -0.12 -0.01 0.05 0.00 -0.04 -0.02 0.04 0.02 0.04 13 6 -0.04 0.00 -0.07 0.03 0.03 0.06 0.01 -0.05 -0.03 14 6 -0.13 0.12 0.03 -0.01 -0.05 -0.04 0.05 0.02 0.02 15 6 0.04 -0.06 -0.02 0.00 0.04 0.03 -0.04 0.02 -0.02 16 6 0.06 -0.02 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.01 17 1 0.01 -0.02 0.02 0.03 0.05 -0.05 -0.16 0.08 -0.04 18 1 -0.07 0.00 -0.02 0.04 0.08 0.02 0.22 -0.10 0.05 19 1 -0.02 0.01 -0.03 0.02 0.03 0.06 0.20 -0.10 0.06 20 1 0.07 -0.01 -0.01 0.01 -0.04 0.04 -0.11 0.03 -0.02 21 1 0.46 -0.23 0.12 0.50 -0.35 0.03 0.53 -0.31 0.15 22 1 0.02 -0.07 -0.02 0.01 0.16 -0.01 0.06 0.01 0.00 23 1 -0.02 -0.03 -0.08 0.01 0.03 0.12 -0.02 -0.01 0.01 24 1 0.10 -0.11 -0.02 -0.11 -0.13 0.07 -0.05 -0.17 -0.01 25 1 0.17 0.09 0.02 -0.07 -0.05 0.01 0.08 0.15 -0.03 26 1 0.26 -0.08 -0.02 0.01 -0.07 0.15 0.26 -0.11 0.01 27 1 -0.07 0.05 0.06 -0.02 -0.04 -0.04 0.04 0.02 0.05 28 1 -0.22 -0.01 -0.03 0.00 -0.05 -0.03 0.06 0.04 0.06 29 1 -0.18 -0.02 0.15 0.02 -0.09 -0.01 0.04 0.06 0.00 30 1 -0.01 0.09 -0.16 0.21 0.08 0.09 -0.13 -0.07 -0.07 31 1 0.02 -0.12 -0.10 -0.02 -0.04 -0.02 0.04 -0.01 0.01 32 1 -0.05 0.02 -0.06 -0.07 0.12 0.18 0.09 -0.13 -0.11 33 1 0.00 0.19 -0.04 0.17 -0.08 -0.29 -0.04 0.03 0.13 34 1 -0.22 0.01 0.10 0.00 -0.25 0.19 0.08 0.13 -0.09 35 1 -0.25 0.27 0.04 -0.21 0.19 -0.04 0.14 -0.12 0.00 36 1 0.04 -0.12 0.02 0.05 0.04 0.03 -0.03 -0.02 0.00 37 1 0.06 -0.07 -0.06 -0.02 0.06 0.07 -0.06 0.03 -0.03 38 1 0.07 -0.03 -0.04 -0.03 -0.05 -0.02 -0.07 -0.03 0.01 39 1 0.07 0.00 -0.04 -0.05 0.03 -0.01 -0.04 0.01 0.00 40 1 0.04 0.00 -0.01 0.02 -0.02 0.03 -0.01 -0.01 0.04 16 17 18 A A A Frequencies -- 310.5261 324.6074 341.4070 Red. masses -- 2.0123 2.7537 2.6588 Frc consts -- 0.1143 0.1710 0.1826 IR Inten -- 4.1218 0.9461 10.7849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.06 0.03 0.00 0.00 0.02 0.02 2 6 -0.06 -0.02 0.01 -0.09 0.03 -0.01 0.00 -0.07 0.00 3 6 0.00 -0.06 -0.01 0.02 -0.02 0.01 -0.02 -0.07 -0.04 4 6 0.01 -0.06 -0.01 0.05 -0.04 0.01 -0.04 -0.06 -0.05 5 6 -0.05 -0.01 -0.01 -0.06 0.02 -0.01 0.02 -0.03 -0.01 6 6 -0.05 0.00 0.02 -0.06 0.02 0.00 0.01 -0.02 0.01 7 8 0.01 -0.01 0.04 0.03 0.00 0.03 -0.06 -0.13 -0.04 8 6 0.01 0.00 -0.02 0.03 -0.01 -0.01 0.00 0.07 0.07 9 6 0.02 0.05 -0.01 0.01 -0.01 0.02 -0.03 -0.02 0.03 10 6 0.13 0.02 -0.05 -0.10 0.04 -0.02 0.07 0.25 0.00 11 6 -0.01 0.04 0.00 -0.03 -0.03 -0.04 -0.01 -0.02 0.01 12 6 -0.07 0.05 -0.01 -0.03 0.00 -0.06 0.03 0.01 0.00 13 6 -0.04 0.13 0.05 -0.03 0.05 0.02 0.00 -0.01 0.00 14 6 0.08 -0.10 0.03 -0.08 0.03 -0.04 -0.01 -0.01 -0.02 15 6 0.00 -0.03 -0.03 0.16 0.01 -0.04 0.03 0.09 0.08 16 6 0.01 -0.01 -0.02 0.21 -0.12 0.10 -0.01 0.01 0.00 17 1 -0.09 -0.02 0.01 -0.11 0.03 -0.01 0.01 -0.08 0.02 18 1 0.02 -0.08 0.00 0.08 -0.05 0.02 -0.03 -0.08 -0.05 19 1 0.06 -0.08 -0.01 0.14 -0.08 0.03 -0.06 -0.06 -0.08 20 1 -0.05 0.02 -0.03 -0.05 0.02 -0.01 0.06 0.00 -0.04 21 1 -0.21 0.13 0.02 0.06 -0.02 0.06 0.32 -0.37 -0.09 22 1 0.06 0.07 -0.01 0.01 0.07 0.00 -0.11 -0.07 0.04 23 1 -0.01 0.06 0.04 0.02 -0.01 0.08 0.03 -0.04 -0.07 24 1 0.17 0.01 -0.10 0.03 0.20 -0.02 0.20 0.44 0.02 25 1 0.18 0.08 0.04 -0.12 -0.18 0.00 0.11 0.23 0.08 26 1 0.16 0.00 -0.11 -0.34 0.14 -0.05 -0.05 0.26 -0.22 27 1 -0.03 0.05 -0.01 -0.02 -0.05 -0.05 0.00 -0.03 0.01 28 1 -0.10 0.03 -0.04 -0.03 0.00 -0.06 0.05 0.03 0.03 29 1 -0.08 0.01 0.04 -0.03 -0.02 -0.05 0.05 0.01 -0.05 30 1 0.18 0.19 0.07 0.02 0.01 0.08 -0.04 -0.03 0.01 31 1 -0.09 0.03 -0.06 -0.05 0.10 0.03 0.00 0.03 0.02 32 1 -0.16 0.22 0.20 -0.07 0.11 0.03 0.03 -0.03 -0.02 33 1 0.20 -0.26 -0.28 -0.07 0.11 0.03 0.00 0.00 -0.01 34 1 0.19 -0.31 0.33 -0.16 0.05 -0.10 0.02 0.01 -0.03 35 1 -0.06 0.13 0.07 -0.08 0.03 -0.04 -0.01 -0.03 -0.04 36 1 -0.03 -0.04 -0.03 0.17 0.05 -0.06 0.12 0.12 0.07 37 1 0.00 -0.03 -0.08 0.16 0.02 0.02 0.00 0.12 0.16 38 1 0.00 -0.02 -0.02 0.04 -0.10 0.23 -0.02 -0.07 -0.06 39 1 0.04 0.01 -0.02 0.28 -0.21 0.16 -0.11 0.05 -0.03 40 1 0.01 0.00 0.01 0.33 -0.19 0.10 0.05 -0.02 0.02 19 20 21 A A A Frequencies -- 354.1012 369.1217 398.3829 Red. masses -- 2.5124 1.2127 2.5479 Frc consts -- 0.1856 0.0974 0.2382 IR Inten -- 3.0065 0.3510 2.4068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.02 0.02 -0.01 0.05 0.01 0.02 2 6 0.03 -0.05 0.01 -0.02 0.02 -0.01 -0.07 0.01 -0.01 3 6 -0.03 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.03 -0.02 4 6 -0.06 -0.05 0.02 0.02 0.01 0.01 0.04 -0.06 -0.01 5 6 0.01 -0.09 0.02 0.00 0.02 0.00 -0.06 0.03 -0.01 6 6 -0.01 -0.07 0.04 -0.02 0.02 -0.02 -0.02 0.02 0.02 7 8 0.01 0.07 0.09 0.01 -0.01 -0.01 -0.03 -0.06 0.00 8 6 -0.01 0.00 -0.12 -0.01 0.00 0.01 0.06 0.04 0.04 9 6 0.05 0.05 -0.08 -0.01 0.00 0.01 0.08 0.14 -0.04 10 6 -0.03 -0.04 -0.11 0.07 -0.06 0.04 0.00 0.04 0.06 11 6 0.03 0.04 -0.01 -0.01 -0.01 0.01 0.09 0.05 -0.13 12 6 0.00 -0.04 0.04 0.01 0.00 0.01 -0.01 -0.13 -0.04 13 6 0.03 -0.06 -0.02 0.01 -0.02 0.00 0.05 -0.09 0.00 14 6 0.02 0.02 0.05 -0.01 0.01 0.00 -0.03 0.08 0.07 15 6 0.00 0.19 -0.01 -0.02 -0.02 0.01 -0.02 -0.04 0.03 16 6 -0.03 0.02 0.03 -0.03 0.00 -0.04 -0.03 0.01 -0.02 17 1 0.06 -0.08 0.03 0.01 0.01 -0.01 -0.15 0.01 0.00 18 1 -0.04 -0.01 0.01 0.02 0.02 0.01 -0.01 -0.04 -0.02 19 1 -0.11 -0.02 0.03 0.06 0.00 0.02 0.11 -0.09 -0.01 20 1 0.04 -0.10 0.03 0.01 0.00 0.01 -0.08 0.08 -0.04 21 1 0.17 -0.02 0.27 0.00 0.00 -0.02 -0.15 0.01 -0.09 22 1 0.15 0.12 -0.10 0.00 0.03 0.00 0.04 0.28 -0.08 23 1 0.01 0.07 0.01 -0.01 0.00 0.04 0.06 0.15 0.10 24 1 0.08 0.03 -0.16 0.52 0.16 -0.21 -0.05 0.03 0.09 25 1 -0.03 -0.22 -0.06 0.16 -0.50 0.36 -0.03 0.02 0.00 26 1 -0.20 0.04 -0.09 -0.42 0.14 -0.02 0.00 0.05 0.09 27 1 -0.02 0.09 -0.02 -0.01 -0.01 0.01 0.03 0.09 -0.14 28 1 -0.03 -0.08 -0.02 0.02 0.01 0.03 -0.10 -0.32 -0.23 29 1 -0.03 -0.04 0.10 0.02 0.00 -0.01 -0.12 -0.18 0.18 30 1 0.04 0.01 -0.08 -0.02 -0.01 -0.02 0.16 -0.05 0.00 31 1 0.07 -0.13 -0.04 0.02 -0.01 0.00 0.06 -0.16 -0.03 32 1 0.04 -0.07 -0.01 0.02 -0.03 -0.02 -0.01 -0.01 0.05 33 1 0.01 -0.03 0.01 0.00 0.02 0.00 -0.09 0.09 0.16 34 1 0.00 -0.04 0.10 -0.01 0.01 0.00 -0.25 -0.03 0.06 35 1 0.03 0.08 0.10 -0.03 0.00 -0.01 0.06 0.22 0.25 36 1 0.09 0.44 -0.13 0.00 -0.05 0.02 -0.05 -0.14 0.07 37 1 -0.02 0.24 0.28 -0.02 -0.02 -0.02 -0.04 -0.05 -0.10 38 1 -0.15 -0.13 0.00 -0.01 -0.05 -0.10 0.05 0.06 -0.04 39 1 -0.07 0.09 -0.02 -0.04 0.06 -0.08 -0.05 0.01 -0.02 40 1 0.13 -0.05 0.13 -0.03 0.02 0.00 -0.10 0.05 -0.06 22 23 24 A A A Frequencies -- 451.1444 459.1269 482.2490 Red. masses -- 1.8454 2.7854 2.8264 Frc consts -- 0.2213 0.3459 0.3873 IR Inten -- 5.1395 2.2171 0.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.05 0.12 0.05 0.18 -0.07 0.04 2 6 0.02 -0.01 -0.02 0.03 -0.04 0.05 -0.10 0.04 -0.02 3 6 0.00 0.00 -0.01 -0.01 -0.05 -0.04 0.01 -0.01 0.00 4 6 -0.03 -0.03 0.01 -0.05 0.00 -0.07 0.08 -0.04 0.01 5 6 -0.01 -0.05 0.01 0.09 0.05 0.02 -0.11 0.06 -0.02 6 6 -0.02 -0.03 0.00 0.00 0.09 0.08 0.12 -0.05 0.04 7 8 -0.01 0.01 0.01 -0.05 -0.10 0.04 -0.04 0.01 0.01 8 6 -0.01 0.03 -0.02 -0.02 0.12 -0.03 0.06 -0.01 -0.01 9 6 0.03 0.13 0.11 -0.03 0.05 -0.08 0.00 0.05 -0.10 10 6 0.07 0.02 0.00 -0.02 -0.06 0.08 -0.04 -0.01 -0.01 11 6 -0.08 -0.05 0.03 -0.05 0.06 -0.01 -0.12 0.05 0.02 12 6 0.04 0.00 0.03 0.03 0.01 0.07 0.02 0.05 0.12 13 6 0.04 -0.04 0.01 0.04 -0.05 0.00 0.03 -0.03 -0.01 14 6 -0.08 0.00 -0.08 0.01 -0.04 -0.02 -0.04 -0.07 -0.07 15 6 -0.01 0.00 -0.05 0.00 0.03 -0.14 0.02 -0.01 0.06 16 6 0.01 -0.01 0.00 0.06 -0.04 0.00 0.01 0.01 0.00 17 1 0.03 -0.01 -0.03 0.06 -0.15 0.14 -0.34 0.13 -0.05 18 1 -0.01 0.03 0.00 0.00 -0.10 -0.05 -0.05 0.02 -0.02 19 1 -0.05 -0.01 0.03 -0.08 0.00 -0.14 0.09 -0.05 0.01 20 1 -0.01 -0.06 0.01 0.22 0.10 -0.03 -0.34 0.18 -0.09 21 1 -0.22 0.15 0.03 -0.03 -0.13 -0.15 0.03 -0.03 -0.01 22 1 0.17 0.45 0.02 -0.11 -0.07 -0.05 -0.04 -0.05 -0.08 23 1 0.05 0.12 0.49 0.00 0.04 -0.20 0.02 0.04 -0.18 24 1 0.04 -0.07 -0.04 -0.06 -0.26 -0.03 -0.06 0.05 0.05 25 1 0.12 0.15 0.05 -0.02 -0.15 0.10 -0.09 -0.10 -0.10 26 1 0.21 -0.04 -0.01 0.03 -0.04 0.33 -0.13 0.03 0.02 27 1 -0.10 -0.05 0.02 -0.10 0.11 -0.02 -0.20 0.12 0.01 28 1 0.12 0.09 0.16 0.06 0.02 0.10 0.10 0.14 0.24 29 1 0.13 0.02 -0.13 0.07 0.01 0.01 0.12 0.06 -0.05 30 1 -0.03 -0.04 -0.03 -0.03 0.02 -0.10 -0.09 0.06 -0.15 31 1 0.08 -0.04 0.04 0.08 -0.12 -0.02 0.10 -0.11 -0.01 32 1 0.09 -0.08 -0.05 0.09 -0.13 -0.03 0.11 -0.13 -0.07 33 1 -0.01 0.10 -0.05 -0.02 -0.15 -0.10 -0.03 -0.17 -0.19 34 1 -0.05 0.09 -0.17 0.13 -0.04 0.06 0.16 -0.03 0.02 35 1 -0.16 -0.09 -0.21 0.02 -0.05 -0.02 -0.08 -0.13 -0.14 36 1 -0.03 -0.03 -0.03 -0.04 -0.13 -0.06 0.04 0.05 0.03 37 1 -0.01 0.00 -0.10 -0.02 0.02 -0.30 0.02 0.00 0.11 38 1 -0.04 0.00 0.03 -0.10 -0.01 0.14 0.07 0.01 -0.05 39 1 0.05 -0.03 0.01 0.17 -0.13 0.07 -0.04 0.04 -0.02 40 1 0.03 -0.02 0.01 0.14 -0.09 0.02 -0.03 0.03 -0.03 25 26 27 A A A Frequencies -- 515.3706 540.0039 547.1649 Red. masses -- 3.0851 3.3166 3.3715 Frc consts -- 0.4828 0.5698 0.5947 IR Inten -- 2.6885 2.2735 1.7583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.06 -0.05 -0.03 -0.02 0.04 0.03 -0.08 2 6 0.06 -0.03 -0.02 -0.13 0.03 -0.03 0.05 0.07 -0.15 3 6 -0.04 0.04 0.04 0.15 -0.09 0.10 0.07 0.06 -0.13 4 6 -0.01 0.02 0.05 -0.12 0.06 0.02 -0.04 -0.09 0.01 5 6 0.01 -0.07 0.01 0.03 -0.03 0.02 -0.07 -0.16 -0.03 6 6 -0.13 0.00 -0.11 0.22 -0.12 -0.01 -0.04 -0.12 0.05 7 8 0.08 0.07 -0.04 -0.02 0.08 -0.08 0.00 0.07 0.14 8 6 -0.03 -0.04 0.07 -0.11 0.02 0.03 0.05 0.12 0.04 9 6 -0.10 0.08 -0.09 -0.11 0.01 0.04 0.01 -0.05 -0.02 10 6 0.00 0.07 0.05 0.02 0.03 0.04 0.00 0.07 0.17 11 6 -0.06 0.13 -0.08 0.03 0.05 -0.04 0.01 -0.02 0.02 12 6 0.02 0.01 0.09 0.01 -0.03 -0.02 -0.01 0.00 -0.02 13 6 0.06 -0.07 0.01 0.02 -0.04 0.01 -0.01 0.02 0.00 14 6 0.00 -0.04 -0.01 0.03 0.01 0.03 0.01 0.00 0.00 15 6 0.05 -0.08 0.09 0.01 0.03 -0.07 -0.02 0.00 -0.05 16 6 0.08 -0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 17 1 0.26 -0.04 -0.03 -0.32 0.17 -0.11 0.00 0.05 -0.13 18 1 0.00 0.05 0.06 0.20 -0.10 0.11 0.11 0.18 -0.09 19 1 0.07 -0.02 0.10 -0.41 0.20 -0.06 -0.09 -0.04 0.18 20 1 0.14 -0.23 0.11 -0.26 0.04 0.01 -0.09 -0.12 -0.05 21 1 0.03 0.11 0.12 -0.08 0.11 -0.05 -0.03 0.09 0.34 22 1 -0.17 0.04 -0.08 -0.14 0.02 0.03 -0.12 -0.30 0.05 23 1 -0.18 0.11 -0.16 -0.15 0.03 0.01 0.13 -0.09 -0.33 24 1 -0.02 0.15 0.13 0.11 -0.03 -0.07 0.01 0.03 0.13 25 1 0.00 0.18 0.03 0.12 0.10 0.22 -0.02 -0.03 0.16 26 1 0.04 0.03 -0.09 0.07 0.00 -0.02 -0.04 0.10 0.27 27 1 -0.12 0.20 -0.08 0.07 0.02 -0.03 0.02 -0.03 0.01 28 1 0.05 -0.05 0.07 -0.01 -0.11 -0.09 -0.02 0.01 -0.02 29 1 0.05 -0.02 0.07 -0.02 -0.06 0.05 -0.01 0.00 0.00 30 1 -0.03 0.04 -0.14 0.04 -0.03 0.01 0.00 0.00 0.02 31 1 0.12 -0.19 -0.03 0.01 -0.04 0.00 -0.03 0.04 0.00 32 1 0.11 -0.16 -0.02 0.01 -0.04 0.02 -0.03 0.03 0.01 33 1 -0.12 -0.25 -0.11 -0.04 -0.06 0.04 0.03 0.02 0.00 34 1 0.14 -0.08 0.12 0.02 -0.02 0.06 0.00 0.00 0.00 35 1 0.10 -0.04 0.08 0.11 0.04 0.12 -0.01 0.00 -0.01 36 1 0.07 -0.12 0.10 0.02 -0.01 -0.06 -0.10 -0.21 0.06 37 1 0.09 -0.11 0.06 0.04 0.01 -0.08 -0.06 -0.01 -0.29 38 1 0.16 -0.02 -0.06 -0.08 -0.03 0.08 -0.04 0.02 0.02 39 1 0.04 0.00 -0.03 0.13 -0.07 0.03 0.00 -0.04 0.02 40 1 0.03 0.00 -0.02 0.14 -0.06 0.03 0.00 -0.02 -0.03 28 29 30 A A A Frequencies -- 582.2286 603.8641 688.3476 Red. masses -- 4.6513 3.3213 4.8491 Frc consts -- 0.9290 0.7136 1.3537 IR Inten -- 2.4988 0.6948 2.8739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.03 -0.09 0.08 -0.05 -0.08 -0.12 0.12 2 6 -0.01 0.19 0.04 -0.11 -0.01 -0.07 -0.05 0.08 0.29 3 6 0.20 0.09 -0.15 0.10 -0.12 0.07 0.01 0.02 0.10 4 6 -0.03 0.13 -0.16 -0.17 0.01 0.02 0.06 0.16 -0.06 5 6 0.08 -0.08 -0.13 0.10 -0.01 0.10 -0.02 -0.17 -0.21 6 6 -0.02 -0.05 0.12 -0.01 0.04 -0.02 -0.06 -0.12 -0.08 7 8 -0.10 -0.09 0.16 0.01 0.03 -0.04 0.02 -0.01 -0.10 8 6 -0.03 -0.12 0.01 0.15 0.02 -0.02 0.07 0.03 0.00 9 6 -0.04 0.03 0.01 0.18 0.01 -0.09 0.15 0.01 -0.08 10 6 -0.01 -0.05 -0.09 -0.01 0.00 -0.01 0.01 0.05 0.12 11 6 -0.01 0.04 -0.03 -0.02 -0.04 0.03 0.01 -0.03 0.01 12 6 0.00 0.00 0.02 -0.02 0.03 0.04 -0.01 0.01 0.03 13 6 0.01 -0.02 0.01 -0.02 0.04 -0.01 -0.02 0.02 -0.01 14 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.02 -0.02 -0.01 15 6 0.04 -0.10 0.14 0.01 -0.07 0.11 -0.02 0.07 -0.08 16 6 0.03 -0.01 0.01 -0.04 0.00 0.01 -0.04 0.02 -0.01 17 1 -0.02 0.14 0.08 -0.04 -0.05 -0.05 0.00 0.09 0.28 18 1 0.26 -0.07 -0.18 0.30 -0.13 0.13 -0.06 -0.30 -0.01 19 1 -0.15 0.21 -0.02 -0.25 0.03 -0.07 0.07 0.17 0.07 20 1 0.15 0.00 -0.20 0.21 -0.07 0.12 -0.06 -0.33 -0.09 21 1 -0.10 -0.10 0.04 0.00 0.03 -0.03 0.02 0.00 0.02 22 1 0.02 0.21 -0.04 0.20 -0.01 -0.09 0.15 -0.05 -0.06 23 1 -0.16 0.07 0.21 0.22 -0.01 -0.07 0.21 -0.01 -0.12 24 1 0.01 0.07 -0.03 -0.10 0.08 0.13 -0.04 0.05 0.16 25 1 0.00 0.04 -0.10 -0.14 -0.14 -0.23 -0.05 -0.04 0.03 26 1 -0.02 -0.07 -0.25 -0.12 0.07 0.08 -0.05 0.10 0.24 27 1 -0.01 0.05 -0.02 -0.11 0.02 0.00 -0.08 0.02 -0.02 28 1 0.01 -0.02 0.01 0.01 0.10 0.10 0.01 0.05 0.06 29 1 0.01 -0.01 0.02 0.01 0.06 -0.04 0.00 0.04 -0.02 30 1 0.00 0.01 -0.03 -0.04 0.05 -0.03 -0.02 0.04 -0.02 31 1 0.03 -0.05 0.00 0.00 0.02 0.00 0.01 0.01 0.00 32 1 0.03 -0.04 0.00 -0.01 0.04 -0.03 -0.01 0.03 -0.02 33 1 -0.05 -0.06 -0.01 0.05 0.06 -0.04 0.05 0.06 -0.01 34 1 0.02 -0.01 0.03 -0.03 0.01 -0.06 -0.05 0.00 -0.05 35 1 0.04 0.00 0.04 -0.12 -0.03 -0.11 -0.09 -0.01 -0.07 36 1 0.08 0.02 0.08 -0.07 -0.15 0.15 -0.07 -0.01 -0.05 37 1 0.07 -0.10 0.26 -0.05 -0.05 -0.04 -0.04 0.07 -0.18 38 1 0.20 -0.02 -0.11 0.17 0.01 -0.13 -0.17 0.01 0.07 39 1 -0.06 0.08 -0.05 -0.18 0.07 -0.04 -0.01 -0.04 0.03 40 1 -0.09 0.06 -0.01 -0.16 0.06 -0.07 0.07 -0.04 0.00 31 32 33 A A A Frequencies -- 748.4413 770.4188 782.2673 Red. masses -- 3.5565 1.2608 1.3772 Frc consts -- 1.1738 0.4409 0.4965 IR Inten -- 0.7210 39.0175 2.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.12 0.05 0.02 -0.01 0.00 -0.01 0.00 -0.01 2 6 -0.09 0.04 -0.04 -0.04 0.02 -0.02 0.00 0.00 -0.01 3 6 0.12 -0.05 0.02 -0.07 0.03 -0.02 0.00 0.00 0.00 4 6 -0.12 0.06 -0.03 -0.05 0.02 -0.01 0.01 0.00 0.00 5 6 0.08 -0.02 0.02 -0.04 0.02 0.00 0.00 0.01 0.00 6 6 -0.24 0.12 -0.05 0.08 -0.03 0.02 0.00 0.00 0.00 7 8 0.02 -0.02 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 8 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 9 6 -0.04 0.01 0.03 -0.01 0.00 0.01 0.02 -0.04 0.02 10 6 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.01 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.01 -0.03 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.09 0.06 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.05 15 6 -0.03 0.00 -0.09 -0.01 -0.01 -0.02 0.00 0.01 -0.02 16 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 17 1 -0.34 0.15 -0.09 0.34 -0.15 0.06 0.00 0.00 -0.01 18 1 0.03 0.00 0.01 0.61 -0.28 0.13 -0.02 0.02 0.00 19 1 0.04 -0.02 0.00 0.45 -0.21 0.09 -0.02 0.01 -0.01 20 1 0.48 -0.20 0.11 0.25 -0.11 0.06 -0.02 0.02 0.00 21 1 0.04 -0.03 0.05 -0.03 0.02 -0.02 -0.01 0.00 0.00 22 1 -0.09 -0.07 0.06 -0.02 -0.01 0.01 0.04 0.03 0.01 23 1 -0.03 0.00 -0.07 -0.01 0.00 -0.01 0.02 -0.03 0.10 24 1 0.03 0.01 0.00 0.00 0.01 0.02 0.00 0.03 0.03 25 1 0.03 0.04 0.09 0.00 0.02 0.01 0.00 0.01 0.00 26 1 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 27 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.07 -0.08 -0.07 28 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.31 -0.06 -0.33 29 1 0.00 -0.01 0.00 0.00 0.00 0.01 -0.09 -0.17 0.53 30 1 0.01 -0.02 0.01 0.00 0.00 0.00 -0.23 0.04 -0.10 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.08 -0.18 32 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.10 -0.38 0.18 33 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.10 -0.09 -0.06 34 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.04 35 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.06 -0.03 36 1 0.16 0.24 -0.20 0.05 0.07 -0.06 0.01 0.03 -0.03 37 1 -0.06 0.06 0.23 -0.03 0.02 0.07 -0.01 0.01 0.00 38 1 -0.13 0.08 0.11 -0.03 0.03 0.03 -0.05 0.01 0.02 39 1 0.24 0.01 0.00 0.08 0.01 0.00 0.02 0.00 0.01 40 1 -0.07 0.06 0.12 -0.04 0.02 0.04 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 785.8183 816.5593 840.0592 Red. masses -- 1.3816 2.0059 3.0259 Frc consts -- 0.5027 0.7880 1.2581 IR Inten -- 6.4793 2.5201 7.0631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 0.01 0.04 0.04 -0.03 -0.08 -0.09 2 6 0.02 -0.01 -0.01 0.00 0.04 0.07 -0.02 -0.11 -0.11 3 6 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.12 4 6 0.03 -0.01 0.00 -0.03 -0.06 0.01 0.09 0.17 -0.04 5 6 0.01 0.02 0.01 -0.03 -0.06 -0.01 0.04 0.06 -0.04 6 6 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 7 8 -0.01 0.00 0.01 0.03 0.02 -0.07 -0.05 -0.04 0.14 8 6 -0.01 -0.03 -0.01 -0.01 0.11 -0.03 -0.02 -0.02 -0.02 9 6 0.05 0.00 -0.04 -0.03 0.09 0.03 0.02 0.07 -0.07 10 6 0.00 0.04 0.07 -0.01 -0.01 -0.08 0.00 0.02 0.05 11 6 0.01 -0.01 0.00 -0.05 0.00 0.08 -0.07 -0.01 0.09 12 6 -0.01 0.00 0.01 0.04 -0.01 -0.09 0.03 -0.02 -0.09 13 6 -0.01 0.01 0.00 0.05 -0.04 -0.01 0.05 -0.03 -0.02 14 6 0.00 0.00 0.00 0.00 0.01 0.04 0.02 0.03 0.07 15 6 -0.03 -0.09 -0.05 0.00 -0.06 0.06 0.00 0.01 0.01 16 6 -0.01 -0.03 -0.02 0.04 -0.04 0.01 0.02 0.00 0.00 17 1 0.03 -0.01 -0.02 -0.04 -0.02 0.13 0.07 0.03 -0.23 18 1 -0.09 0.06 -0.02 0.00 -0.02 -0.02 -0.06 -0.07 0.10 19 1 -0.10 0.05 -0.04 -0.03 -0.05 0.09 0.11 0.14 -0.21 20 1 -0.13 0.09 -0.03 -0.02 -0.06 -0.01 0.00 0.01 0.01 21 1 0.01 -0.02 0.01 0.03 0.02 -0.04 -0.03 -0.05 0.13 22 1 0.08 0.02 -0.05 -0.11 -0.18 0.10 0.05 -0.04 -0.05 23 1 0.03 0.00 0.00 0.06 0.06 -0.24 0.03 0.07 -0.13 24 1 0.01 0.02 0.05 -0.01 -0.20 -0.22 0.02 0.07 0.07 25 1 0.02 0.06 0.12 0.01 -0.10 -0.01 0.01 0.08 0.06 26 1 0.02 0.03 0.07 0.03 0.00 0.12 0.01 0.00 -0.04 27 1 -0.03 0.03 -0.01 -0.09 -0.09 -0.02 -0.20 -0.05 -0.03 28 1 0.04 0.02 0.07 -0.18 0.02 -0.24 -0.18 0.08 -0.19 29 1 0.01 0.04 -0.05 -0.03 -0.14 0.12 -0.02 -0.12 0.07 30 1 0.00 0.03 -0.02 0.05 -0.21 0.17 0.08 -0.24 0.20 31 1 0.04 -0.02 0.02 -0.20 0.16 -0.06 -0.21 0.20 -0.05 32 1 -0.01 0.05 -0.04 0.01 -0.13 0.16 -0.02 -0.08 0.16 33 1 0.02 0.03 0.01 0.11 0.06 -0.03 0.19 0.11 -0.03 34 1 -0.03 -0.01 -0.02 0.18 0.13 0.02 0.25 0.18 0.03 35 1 -0.02 0.01 0.00 -0.11 -0.10 -0.14 -0.15 -0.12 -0.19 36 1 0.31 0.30 -0.24 0.12 0.05 0.01 -0.05 -0.03 0.03 37 1 -0.18 0.06 0.43 -0.14 0.03 0.18 0.04 -0.02 -0.05 38 1 0.02 0.15 0.09 0.23 0.05 -0.06 0.00 -0.03 -0.01 39 1 0.42 0.08 -0.06 0.12 0.08 -0.06 -0.04 -0.02 0.01 40 1 -0.31 0.18 0.21 -0.19 0.10 0.04 0.07 -0.03 -0.03 37 38 39 A A A Frequencies -- 867.5174 868.7817 889.2707 Red. masses -- 1.9499 1.6473 2.1486 Frc consts -- 0.8646 0.7326 1.0011 IR Inten -- 3.1411 0.5198 0.6588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.02 0.02 0.01 -0.08 0.04 -0.01 2 6 0.03 -0.06 -0.03 0.07 -0.01 0.03 0.04 -0.01 0.01 3 6 0.00 -0.03 0.07 0.05 -0.01 -0.02 0.04 -0.01 0.00 4 6 0.02 0.09 -0.02 -0.06 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.05 0.02 -0.05 -0.09 0.05 0.00 -0.07 0.03 -0.01 6 6 0.03 -0.04 0.00 0.05 -0.02 0.02 0.06 -0.02 0.01 7 8 -0.02 -0.01 0.05 0.00 0.01 -0.03 -0.01 0.01 -0.01 8 6 -0.03 0.10 0.00 -0.06 -0.01 -0.03 0.14 -0.07 0.05 9 6 0.05 0.05 0.10 0.00 -0.04 -0.11 0.01 0.00 0.10 10 6 -0.03 -0.01 -0.07 -0.01 0.03 0.05 0.05 -0.05 -0.01 11 6 0.07 0.01 -0.04 -0.01 -0.05 0.01 -0.05 0.11 0.01 12 6 -0.01 0.01 0.04 0.01 0.00 0.02 -0.01 -0.01 -0.07 13 6 -0.03 0.02 0.02 -0.01 0.02 -0.01 0.04 -0.06 0.00 14 6 -0.04 -0.05 -0.06 0.04 0.02 0.04 -0.05 0.02 -0.02 15 6 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.02 -0.07 16 6 0.02 -0.02 0.01 0.03 0.00 0.00 -0.08 0.02 -0.01 17 1 -0.20 0.11 -0.12 -0.39 0.17 -0.04 -0.14 0.07 -0.02 18 1 -0.18 0.01 0.02 -0.23 0.14 -0.07 -0.27 0.14 -0.06 19 1 0.20 -0.01 -0.04 0.26 -0.16 0.09 0.06 -0.04 0.03 20 1 0.29 -0.20 0.07 0.54 -0.22 0.12 0.36 -0.16 0.08 21 1 -0.02 -0.01 0.05 -0.04 0.03 -0.04 -0.01 0.01 -0.03 22 1 -0.13 -0.27 0.18 0.14 0.23 -0.18 -0.05 -0.17 0.15 23 1 0.14 0.01 -0.27 -0.03 -0.03 0.20 -0.06 0.03 -0.08 24 1 0.03 -0.19 -0.26 0.01 0.00 0.01 -0.04 0.21 0.26 25 1 0.06 -0.02 0.10 0.02 0.05 0.10 -0.09 -0.08 -0.28 26 1 0.05 -0.02 0.03 0.00 0.02 0.05 -0.10 0.00 -0.12 27 1 0.12 0.01 0.00 -0.06 -0.04 -0.01 -0.02 0.10 0.03 28 1 0.11 -0.07 0.07 -0.06 0.04 -0.01 -0.01 0.01 -0.06 29 1 0.00 0.06 -0.01 0.01 -0.03 0.05 -0.03 0.03 -0.08 30 1 -0.05 0.14 -0.12 -0.04 0.00 0.00 0.14 -0.15 0.14 31 1 0.12 -0.12 0.03 -0.07 0.06 -0.03 0.01 0.02 0.04 32 1 0.02 0.04 -0.09 0.00 -0.03 0.03 -0.02 0.04 0.04 33 1 -0.10 -0.02 0.04 0.11 0.09 0.03 -0.16 -0.19 -0.12 34 1 -0.25 -0.14 -0.09 0.05 0.05 0.00 0.16 0.03 0.10 35 1 0.02 0.07 0.07 -0.02 0.00 -0.03 0.04 -0.07 0.00 36 1 0.03 -0.02 0.04 -0.05 0.00 0.02 0.10 0.01 -0.07 37 1 -0.09 0.03 0.03 0.04 -0.04 0.02 -0.01 0.04 -0.05 38 1 0.17 0.01 -0.06 0.05 -0.03 -0.04 -0.22 0.06 0.12 39 1 0.02 0.05 -0.04 -0.03 0.00 -0.01 0.07 -0.02 0.03 40 1 -0.11 0.05 0.00 0.05 -0.02 -0.03 -0.06 0.02 0.08 40 41 42 A A A Frequencies -- 911.5273 945.6674 953.8032 Red. masses -- 1.8604 1.5249 1.4944 Frc consts -- 0.9108 0.8035 0.8010 IR Inten -- 3.6293 0.6497 1.6700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.03 -0.02 0.01 2 6 0.01 0.03 0.02 -0.08 0.03 -0.02 -0.08 0.04 -0.01 3 6 0.02 0.02 -0.06 0.05 -0.02 0.02 0.04 -0.02 0.00 4 6 -0.02 -0.05 0.01 0.04 -0.02 0.01 0.04 -0.03 0.01 5 6 0.00 0.03 0.04 -0.06 0.02 -0.02 -0.05 0.03 0.00 6 6 0.01 0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 7 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.10 -0.09 0.06 0.03 0.00 0.04 -0.05 0.00 -0.05 9 6 0.13 0.10 -0.02 -0.07 0.06 -0.02 0.05 -0.05 0.01 10 6 -0.06 -0.05 0.02 0.02 -0.03 -0.03 -0.03 0.04 0.03 11 6 0.04 0.01 0.03 0.01 -0.07 -0.02 0.00 0.05 0.02 12 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 0.01 -0.02 13 6 0.00 -0.01 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 14 6 -0.04 -0.05 0.00 0.06 -0.02 0.04 -0.04 0.01 -0.04 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 16 6 -0.01 0.03 -0.02 -0.01 0.00 -0.02 0.03 0.00 0.02 17 1 -0.01 0.02 0.03 0.47 -0.21 0.09 0.48 -0.22 0.11 18 1 0.05 0.05 -0.04 -0.27 0.13 -0.05 -0.20 0.09 -0.05 19 1 -0.03 -0.04 0.04 -0.23 0.11 -0.04 -0.25 0.11 -0.06 20 1 0.02 0.08 0.00 0.29 -0.15 0.06 0.28 -0.11 0.06 21 1 0.03 -0.01 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.01 -0.28 0.09 -0.20 0.04 -0.01 0.18 -0.02 -0.01 23 1 0.08 0.12 -0.38 -0.05 0.06 -0.08 0.05 -0.05 0.08 24 1 0.12 0.09 -0.04 -0.02 0.06 0.07 0.03 -0.11 -0.13 25 1 0.11 0.28 0.28 -0.04 -0.04 -0.14 0.06 0.06 0.21 26 1 0.06 -0.17 -0.38 -0.02 -0.02 -0.07 0.09 0.01 0.11 27 1 -0.11 0.03 -0.07 -0.05 -0.12 -0.10 0.07 0.10 0.11 28 1 0.00 0.00 -0.01 0.03 -0.06 0.01 -0.04 0.07 0.00 29 1 -0.03 0.04 0.01 0.05 -0.09 0.03 -0.04 0.08 -0.02 30 1 0.03 -0.03 0.03 -0.14 0.15 -0.14 0.12 -0.13 0.13 31 1 0.00 0.02 0.01 0.01 -0.07 -0.03 -0.02 0.07 0.03 32 1 -0.02 0.04 0.00 0.05 -0.07 -0.03 -0.04 0.06 0.03 33 1 0.11 0.12 0.02 0.24 0.23 0.12 -0.21 -0.19 -0.09 34 1 -0.09 0.01 -0.11 -0.08 0.04 -0.10 0.03 -0.05 0.08 35 1 -0.19 -0.06 -0.14 -0.11 0.02 -0.07 0.11 0.00 0.08 36 1 -0.03 -0.01 0.00 0.08 -0.04 0.01 -0.13 0.06 -0.02 37 1 0.18 -0.09 0.02 -0.02 0.02 -0.02 0.04 -0.03 0.04 38 1 -0.21 -0.04 0.06 -0.09 0.03 0.06 0.12 -0.06 -0.09 39 1 -0.04 -0.08 0.06 0.10 -0.02 0.01 -0.13 0.02 -0.01 40 1 0.20 -0.09 -0.02 0.00 0.00 0.05 0.04 -0.02 -0.07 43 44 45 A A A Frequencies -- 975.9886 977.8085 1005.6944 Red. masses -- 1.2375 1.2509 1.8206 Frc consts -- 0.6945 0.7047 1.0849 IR Inten -- 0.0605 3.3608 2.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 2 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 3 6 0.07 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 -0.09 0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 0.02 6 6 0.01 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 -0.01 0.01 -0.01 0.02 -0.05 -0.06 9 6 0.00 0.00 0.00 0.03 -0.05 0.03 -0.08 0.05 0.00 10 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.05 0.01 0.05 11 6 0.00 0.00 0.00 -0.01 0.03 -0.04 0.11 0.02 0.05 12 6 0.00 0.00 0.00 0.04 -0.01 -0.01 0.01 0.06 0.00 13 6 -0.01 0.00 0.00 -0.06 0.02 0.02 -0.01 -0.05 0.01 14 6 -0.01 0.00 0.00 -0.04 0.04 0.06 -0.05 -0.09 -0.01 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.09 0.03 -0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.09 -0.03 0.02 17 1 0.29 -0.13 0.06 -0.01 0.01 -0.01 -0.03 0.02 0.01 18 1 -0.47 0.22 -0.10 0.04 -0.02 0.01 0.01 -0.01 -0.02 19 1 0.60 -0.28 0.12 -0.06 0.03 -0.01 0.00 -0.01 -0.03 20 1 -0.34 0.16 -0.07 0.04 -0.02 0.01 0.01 0.04 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 0.01 0.00 0.00 0.03 0.00 0.02 0.03 -0.05 0.02 23 1 0.01 0.00 0.00 0.06 -0.06 0.05 -0.27 0.12 -0.07 24 1 0.00 -0.01 -0.01 0.02 -0.06 -0.08 -0.05 0.13 0.22 25 1 0.00 0.01 0.02 0.02 0.02 0.07 -0.06 -0.07 -0.16 26 1 0.02 0.00 0.01 0.03 0.00 0.03 -0.07 0.07 0.08 27 1 -0.01 -0.02 -0.02 -0.08 -0.24 -0.28 0.10 -0.12 -0.05 28 1 0.02 -0.03 -0.01 0.17 -0.35 -0.14 0.03 -0.10 -0.09 29 1 -0.01 0.01 0.01 -0.07 0.06 0.10 -0.19 0.26 0.14 30 1 0.00 0.02 -0.01 -0.01 0.21 -0.15 0.17 -0.05 0.08 31 1 0.02 -0.02 0.01 0.21 -0.20 0.07 0.15 -0.06 0.12 32 1 0.00 0.01 -0.02 -0.01 0.13 -0.17 -0.07 0.19 -0.07 33 1 0.00 -0.01 -0.02 0.05 -0.08 -0.18 0.11 0.11 0.03 34 1 0.04 0.02 0.01 0.42 0.25 0.11 -0.11 -0.01 -0.14 35 1 -0.01 -0.02 -0.02 -0.13 -0.24 -0.22 -0.22 -0.10 -0.16 36 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.26 0.13 -0.07 37 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.18 0.08 -0.01 38 1 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.31 -0.05 -0.15 39 1 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.07 0.07 -0.06 40 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.11 46 47 48 A A A Frequencies -- 1020.4578 1025.4649 1049.5381 Red. masses -- 1.7004 1.7420 2.6534 Frc consts -- 1.0432 1.0793 1.7221 IR Inten -- 2.4141 1.8357 0.9849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.04 0.03 0.01 0.01 0.01 -0.01 2 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.02 4 6 0.01 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.00 -0.01 -0.02 6 6 0.00 0.00 0.00 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 -0.01 0.01 0.01 -0.04 0.07 0.10 0.02 0.00 0.00 9 6 -0.05 0.00 -0.04 0.02 -0.05 -0.07 0.04 -0.07 0.02 10 6 0.01 0.06 -0.04 -0.02 -0.08 -0.04 -0.04 -0.02 0.01 11 6 0.07 0.00 0.02 0.05 -0.01 0.02 -0.05 -0.01 -0.10 12 6 -0.01 0.07 0.01 0.01 0.04 0.03 -0.16 0.20 -0.07 13 6 0.01 -0.06 0.00 -0.01 -0.04 -0.03 0.10 -0.12 0.14 14 6 -0.02 -0.05 0.00 -0.04 0.00 -0.01 0.07 0.00 0.04 15 6 0.12 -0.07 0.01 -0.06 0.06 0.06 0.02 0.02 -0.02 16 6 -0.11 0.05 0.00 0.04 -0.03 -0.07 -0.01 -0.02 0.03 17 1 -0.01 -0.03 -0.01 0.04 -0.03 -0.01 0.02 0.03 -0.01 18 1 0.01 0.02 0.00 -0.01 0.02 0.03 0.00 0.00 0.03 19 1 0.00 0.02 0.03 -0.01 0.02 0.04 -0.01 -0.02 -0.02 20 1 -0.02 -0.03 0.01 -0.01 -0.05 -0.02 0.02 0.02 -0.04 21 1 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.02 22 1 -0.01 0.09 -0.07 0.00 0.20 -0.13 -0.07 0.04 -0.01 23 1 -0.12 0.03 0.04 0.11 -0.08 0.15 0.15 -0.11 0.05 24 1 -0.07 -0.23 -0.18 0.02 0.10 0.04 0.07 0.03 -0.05 25 1 -0.01 -0.17 -0.01 -0.01 0.07 -0.07 0.05 0.14 0.15 26 1 0.03 0.12 0.33 -0.03 -0.11 -0.30 0.04 -0.09 -0.17 27 1 0.05 -0.07 -0.04 0.06 -0.03 0.01 -0.11 -0.15 -0.24 28 1 -0.05 0.03 -0.04 -0.04 0.03 -0.01 -0.20 0.26 -0.07 29 1 -0.17 0.25 0.11 -0.16 0.24 0.12 -0.16 0.21 -0.09 30 1 0.18 -0.11 0.12 0.19 -0.13 0.15 0.01 -0.01 -0.02 31 1 0.09 0.00 0.10 0.04 0.07 0.08 0.20 -0.30 0.10 32 1 -0.07 0.14 -0.01 -0.11 0.20 -0.02 0.20 -0.27 0.08 33 1 0.08 0.08 0.03 -0.09 -0.11 -0.09 0.18 0.18 0.11 34 1 -0.08 -0.02 -0.09 0.10 0.02 0.06 -0.08 0.03 -0.08 35 1 -0.13 -0.05 -0.09 0.00 -0.07 -0.03 -0.04 0.07 -0.01 36 1 0.22 -0.05 0.00 0.16 -0.22 0.20 -0.04 0.01 -0.02 37 1 0.34 -0.18 0.11 -0.21 0.12 -0.13 -0.08 0.07 -0.07 38 1 -0.36 0.01 0.14 -0.09 0.11 0.12 0.14 0.00 -0.06 39 1 -0.06 -0.09 0.09 0.40 -0.04 -0.04 -0.06 0.06 -0.03 40 1 0.08 -0.05 0.06 -0.01 0.03 0.13 -0.13 0.04 -0.02 49 50 51 A A A Frequencies -- 1065.7586 1079.5504 1103.3350 Red. masses -- 2.5840 1.9697 2.1448 Frc consts -- 1.7292 1.3525 1.5384 IR Inten -- 9.5915 2.6966 0.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.04 -0.01 -0.05 0.00 0.03 0.13 0.07 2 6 0.03 0.07 0.01 -0.02 -0.02 0.03 -0.04 -0.12 -0.09 3 6 -0.05 -0.01 0.19 0.02 -0.01 -0.11 0.00 0.00 -0.02 4 6 -0.05 -0.11 -0.02 0.03 0.06 0.00 0.03 0.09 0.05 5 6 0.00 -0.07 -0.14 0.00 0.04 0.10 -0.03 -0.10 -0.07 6 6 0.01 0.04 0.03 -0.01 -0.03 -0.02 0.01 0.05 0.05 7 8 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 0.01 -0.02 8 6 0.03 -0.01 -0.06 0.03 0.02 0.00 0.03 -0.03 0.06 9 6 -0.05 0.01 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.01 10 6 -0.05 -0.04 0.05 -0.05 -0.03 0.01 -0.02 -0.01 -0.01 11 6 0.03 -0.01 0.02 0.02 -0.01 0.00 0.00 0.01 -0.03 12 6 0.04 -0.03 0.04 0.03 -0.01 0.05 0.00 -0.01 0.04 13 6 -0.02 0.01 -0.04 -0.01 0.00 -0.05 0.00 0.00 -0.03 14 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 15 6 0.10 -0.01 -0.05 0.14 0.04 -0.06 -0.05 -0.03 -0.07 16 6 -0.07 -0.01 0.07 -0.08 -0.06 0.08 0.03 0.02 0.04 17 1 0.13 0.24 -0.12 -0.05 -0.11 0.10 -0.17 -0.31 0.07 18 1 0.01 0.14 0.27 -0.05 -0.19 -0.19 0.04 0.09 0.01 19 1 -0.04 -0.14 -0.12 0.03 0.06 -0.01 -0.01 0.18 0.47 20 1 0.17 0.19 -0.37 -0.11 -0.13 0.25 -0.13 -0.23 0.04 21 1 0.02 -0.03 -0.20 -0.03 0.03 0.15 0.06 -0.03 -0.27 22 1 -0.09 0.06 -0.03 -0.14 0.11 -0.05 -0.13 0.05 0.00 23 1 -0.10 0.03 0.01 -0.01 0.00 0.02 -0.04 0.00 0.03 24 1 0.11 0.11 0.01 0.10 0.04 -0.07 0.02 -0.02 -0.05 25 1 0.06 0.21 0.18 0.06 0.17 0.17 0.02 0.03 0.06 26 1 0.03 -0.12 -0.24 0.06 -0.11 -0.21 0.04 -0.05 -0.09 27 1 0.03 0.02 0.04 -0.03 0.03 -0.01 -0.11 0.08 -0.06 28 1 0.02 -0.03 0.02 -0.01 0.02 0.04 -0.02 0.06 0.07 29 1 -0.01 0.02 0.07 -0.03 0.06 0.07 0.00 0.02 0.01 30 1 0.06 -0.05 0.06 0.09 -0.09 0.09 0.04 -0.08 0.07 31 1 -0.04 0.10 0.00 -0.05 0.12 0.01 -0.06 0.10 -0.01 32 1 -0.08 0.12 -0.02 -0.09 0.12 0.00 -0.05 0.05 0.03 33 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.06 0.04 0.00 34 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 35 1 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 -0.02 -0.04 36 1 0.04 0.02 -0.07 0.09 -0.07 -0.01 -0.16 0.21 -0.18 37 1 0.07 0.01 -0.05 -0.08 0.14 -0.25 0.02 -0.03 0.16 38 1 0.14 -0.01 -0.07 0.28 0.05 -0.09 0.11 -0.10 -0.10 39 1 -0.21 0.09 -0.01 -0.15 0.17 -0.06 -0.23 0.03 0.01 40 1 -0.22 0.06 -0.03 -0.43 0.14 0.02 0.08 -0.04 -0.13 52 53 54 A A A Frequencies -- 1122.8860 1123.9855 1151.0376 Red. masses -- 1.9004 1.6622 1.8090 Frc consts -- 1.4118 1.2372 1.4121 IR Inten -- 0.2574 4.9714 1.1042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.01 0.00 -0.04 0.03 -0.07 -0.13 0.05 2 6 0.02 0.04 0.01 -0.01 -0.02 -0.02 -0.03 -0.07 -0.02 3 6 0.01 0.02 0.01 0.01 0.02 0.01 0.03 0.06 -0.03 4 6 -0.02 -0.05 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 5 6 0.02 0.05 0.01 0.01 0.00 -0.03 0.02 0.02 -0.04 6 6 0.00 -0.02 -0.03 0.00 0.02 0.01 0.01 0.03 0.02 7 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 8 6 0.06 -0.03 0.10 -0.06 -0.02 0.03 -0.03 -0.02 0.03 9 6 0.02 -0.01 0.04 0.04 -0.08 0.02 0.01 0.07 -0.04 10 6 -0.01 0.04 -0.06 0.01 0.03 -0.03 0.02 0.02 -0.02 11 6 -0.01 -0.02 -0.11 0.00 0.13 -0.02 0.00 -0.09 0.05 12 6 0.00 0.00 0.11 -0.01 -0.04 -0.01 0.00 0.02 -0.03 13 6 0.01 -0.02 -0.08 0.02 0.02 -0.01 -0.01 0.00 0.03 14 6 0.02 0.02 0.03 0.00 -0.08 0.03 -0.01 0.05 -0.03 15 6 -0.06 0.00 -0.03 0.04 0.07 0.01 0.04 0.04 -0.03 16 6 0.04 0.01 0.00 -0.02 -0.05 0.00 -0.01 -0.03 0.03 17 1 0.06 0.17 -0.10 0.03 -0.02 -0.04 -0.01 -0.06 -0.04 18 1 0.05 0.12 0.05 0.07 0.17 0.07 0.13 0.31 0.07 19 1 -0.01 -0.08 -0.15 -0.02 0.01 0.12 -0.06 0.07 0.44 20 1 0.10 0.18 -0.11 0.08 0.11 -0.13 0.20 0.31 -0.28 21 1 0.00 -0.01 0.09 0.00 0.00 -0.08 0.03 -0.03 -0.23 22 1 -0.37 0.11 0.02 0.27 -0.07 0.02 -0.07 0.00 -0.02 23 1 0.17 -0.07 -0.01 -0.28 0.04 0.10 0.13 0.03 -0.09 24 1 -0.03 -0.19 -0.19 -0.06 -0.10 -0.06 -0.04 -0.03 0.00 25 1 0.01 -0.12 0.03 -0.01 -0.10 -0.03 -0.01 -0.07 -0.05 26 1 0.05 0.05 0.20 0.00 0.07 0.16 -0.01 0.05 0.10 27 1 -0.21 0.06 -0.19 -0.21 0.28 -0.07 0.16 -0.18 0.10 28 1 -0.08 0.15 0.15 0.06 -0.03 0.04 -0.03 0.02 -0.05 29 1 -0.03 0.10 0.08 0.09 -0.11 -0.11 -0.04 0.03 0.02 30 1 0.14 -0.20 0.17 -0.05 -0.02 0.00 -0.02 0.07 -0.05 31 1 -0.11 0.24 0.01 -0.08 0.06 -0.06 0.07 -0.10 0.02 32 1 -0.14 0.15 0.06 0.02 -0.07 0.04 0.03 -0.02 -0.03 33 1 0.07 0.03 -0.02 0.21 0.19 0.08 -0.16 -0.15 -0.07 34 1 0.08 0.06 0.02 -0.13 0.03 -0.17 0.09 -0.02 0.12 35 1 -0.01 -0.02 -0.03 -0.25 -0.03 -0.15 0.17 0.00 0.09 36 1 -0.14 0.13 -0.09 0.05 -0.16 0.12 0.02 -0.04 0.01 37 1 -0.09 0.03 0.06 -0.11 0.12 -0.21 -0.03 0.07 -0.11 38 1 0.03 -0.05 -0.04 0.10 0.08 0.01 0.11 0.02 -0.03 39 1 -0.06 0.00 0.00 0.13 0.06 -0.06 -0.03 0.07 -0.04 40 1 0.09 -0.03 -0.06 -0.21 0.08 0.07 -0.16 0.05 0.00 55 56 57 A A A Frequencies -- 1169.7651 1176.7810 1185.0333 Red. masses -- 2.0449 2.0070 1.1840 Frc consts -- 1.6486 1.6375 0.9797 IR Inten -- 16.3546 32.9840 25.3887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 0.05 0.05 0.01 0.01 -0.02 2 6 0.01 0.01 0.00 0.01 0.02 -0.04 0.01 0.01 -0.01 3 6 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.05 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.05 5 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 0.03 -0.01 6 6 0.00 -0.01 0.00 -0.03 -0.07 0.01 -0.02 -0.04 0.01 7 8 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.00 -0.01 -0.03 8 6 0.17 -0.08 0.06 -0.10 0.06 0.14 0.03 0.02 -0.02 9 6 -0.04 0.00 -0.06 0.03 0.00 -0.04 -0.01 -0.01 0.01 10 6 -0.10 0.05 -0.03 0.05 -0.04 -0.03 -0.02 -0.01 0.01 11 6 0.09 0.00 0.08 0.07 0.00 0.03 -0.01 0.02 0.00 12 6 -0.05 -0.03 -0.07 -0.04 -0.02 -0.03 0.01 0.00 0.01 13 6 0.02 0.03 0.05 0.02 0.02 0.03 0.00 0.00 -0.01 14 6 -0.06 0.00 0.01 -0.04 0.00 0.01 0.01 -0.01 0.00 15 6 -0.03 0.03 0.02 0.01 -0.03 -0.09 -0.01 -0.01 0.02 16 6 0.01 0.00 -0.04 0.00 0.00 0.07 0.00 0.01 -0.01 17 1 -0.03 0.03 -0.02 0.03 0.00 -0.02 0.06 0.09 -0.08 18 1 0.00 0.00 0.01 0.03 0.09 0.06 -0.18 -0.46 -0.18 19 1 0.01 -0.01 -0.07 0.03 -0.03 -0.19 -0.06 0.12 0.54 20 1 -0.01 0.00 0.01 0.08 0.13 -0.09 0.23 0.37 -0.29 21 1 0.01 0.00 0.10 -0.10 0.08 0.60 -0.04 0.03 0.27 22 1 -0.15 0.17 -0.10 0.02 0.09 -0.07 0.02 0.01 0.01 23 1 -0.28 0.10 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 24 1 0.08 -0.22 -0.37 -0.06 0.03 0.11 0.03 0.01 -0.02 25 1 0.10 0.07 0.37 -0.07 -0.11 -0.25 0.01 0.05 0.04 26 1 0.19 -0.06 0.06 -0.10 0.02 -0.05 0.01 -0.03 -0.04 27 1 0.17 0.06 0.18 0.08 0.07 0.09 -0.03 0.02 -0.01 28 1 0.02 0.06 0.05 0.00 0.06 0.05 0.01 -0.03 -0.02 29 1 0.02 -0.03 -0.17 0.00 0.01 -0.13 0.00 -0.01 0.02 30 1 -0.15 0.10 -0.09 -0.10 0.05 -0.05 0.02 -0.01 0.01 31 1 -0.02 -0.09 -0.07 -0.03 -0.04 -0.05 0.00 0.01 0.01 32 1 0.13 -0.19 0.03 0.09 -0.14 0.04 -0.02 0.03 -0.01 33 1 -0.05 -0.09 -0.09 -0.02 -0.06 -0.08 0.03 0.04 0.03 34 1 0.09 0.05 0.04 0.09 0.05 0.03 -0.04 -0.01 -0.03 35 1 -0.08 -0.13 -0.09 -0.06 -0.10 -0.07 -0.02 0.02 0.00 36 1 -0.12 0.01 0.02 0.06 0.12 -0.16 0.00 0.01 0.00 37 1 -0.16 0.09 -0.07 0.09 -0.04 0.12 0.00 -0.02 0.03 38 1 -0.07 0.02 0.03 0.16 -0.08 -0.10 -0.05 0.00 0.01 39 1 0.10 -0.03 -0.01 -0.26 0.07 0.00 0.02 -0.03 0.01 40 1 0.05 -0.01 0.03 -0.05 0.00 -0.12 0.06 -0.02 0.01 58 59 60 A A A Frequencies -- 1195.3320 1212.6382 1226.3103 Red. masses -- 1.7863 1.7290 1.9220 Frc consts -- 1.5037 1.4980 1.7030 IR Inten -- 13.2114 43.8426 3.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.00 -0.02 -0.02 -0.05 -0.11 -0.02 2 6 0.00 0.02 0.02 0.03 0.06 0.00 -0.02 -0.03 0.04 3 6 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.02 0.04 -0.02 4 6 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 5 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.02 0.01 6 6 0.02 0.04 -0.01 0.03 0.05 -0.05 0.01 0.01 -0.02 7 8 0.00 0.02 0.04 0.00 0.01 0.06 0.00 0.01 0.03 8 6 -0.07 0.01 -0.06 -0.03 -0.01 0.14 0.05 0.14 -0.05 9 6 0.01 0.01 0.03 0.03 -0.01 -0.05 -0.05 -0.06 0.00 10 6 0.04 0.00 0.02 0.01 0.00 -0.04 -0.01 -0.05 0.02 11 6 0.14 -0.03 -0.07 -0.04 0.03 0.07 0.03 0.10 0.03 12 6 -0.11 -0.04 0.04 0.04 0.01 -0.05 -0.01 -0.02 -0.04 13 6 0.06 0.03 0.00 -0.03 -0.01 0.02 0.01 0.02 0.01 14 6 -0.07 0.03 0.05 0.01 -0.02 -0.02 -0.02 -0.06 0.03 15 6 0.01 0.00 0.01 -0.01 0.00 -0.07 -0.02 -0.08 0.00 16 6 -0.01 -0.01 0.00 0.01 0.00 0.04 0.01 0.05 0.01 17 1 0.08 0.12 -0.08 0.19 0.33 -0.23 -0.05 -0.07 0.07 18 1 -0.12 -0.32 -0.13 -0.17 -0.43 -0.17 0.09 0.22 0.05 19 1 -0.03 0.03 0.19 -0.03 -0.01 0.10 -0.01 0.00 0.05 20 1 -0.04 -0.07 0.05 -0.11 -0.17 0.14 0.05 0.09 -0.04 21 1 0.05 -0.04 -0.35 0.05 -0.05 -0.41 0.02 -0.02 -0.17 22 1 -0.11 0.00 0.03 -0.07 0.10 -0.08 -0.25 0.24 -0.08 23 1 -0.03 0.03 -0.06 0.09 -0.04 0.07 0.41 -0.23 0.13 24 1 -0.04 0.06 0.13 -0.04 -0.08 -0.05 0.07 0.12 0.07 25 1 -0.04 -0.03 -0.12 -0.01 -0.10 -0.06 0.00 0.12 -0.01 26 1 -0.07 0.05 0.04 -0.01 0.03 0.09 -0.01 -0.08 -0.19 27 1 0.09 0.00 -0.07 -0.02 0.11 0.14 0.08 0.27 0.18 28 1 -0.01 0.21 0.27 0.00 -0.08 -0.14 0.09 -0.11 -0.02 29 1 -0.01 0.08 -0.21 0.01 -0.06 0.05 0.00 0.00 -0.07 30 1 -0.12 -0.06 0.02 0.01 0.07 -0.05 -0.04 0.02 -0.02 31 1 -0.16 0.10 -0.11 0.09 -0.10 0.04 -0.03 -0.01 -0.04 32 1 0.07 -0.18 0.15 0.01 0.02 -0.08 0.05 -0.07 0.01 33 1 0.01 -0.11 -0.18 -0.01 0.03 0.06 0.11 0.08 0.03 34 1 0.25 0.15 0.09 -0.10 -0.06 -0.04 -0.07 0.03 -0.10 35 1 -0.08 -0.22 -0.14 0.00 0.06 0.03 -0.19 -0.05 -0.11 36 1 0.04 -0.04 0.03 0.02 0.05 -0.09 0.11 0.07 -0.07 37 1 0.05 -0.03 0.00 -0.02 0.03 0.04 -0.08 -0.02 0.14 38 1 0.00 0.01 0.01 0.10 -0.05 -0.05 -0.08 -0.07 -0.02 39 1 0.02 0.00 0.00 -0.14 0.05 -0.01 -0.12 -0.06 0.06 40 1 -0.02 0.01 0.02 -0.03 0.01 -0.08 0.18 -0.06 -0.06 61 62 63 A A A Frequencies -- 1280.0317 1282.2686 1294.5637 Red. masses -- 2.4284 1.2962 1.3214 Frc consts -- 2.3443 1.2556 1.3048 IR Inten -- 24.2792 5.9950 2.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.14 -0.01 -0.04 0.00 0.00 -0.02 0.01 2 6 0.01 -0.02 -0.10 0.00 0.00 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 4 6 0.03 0.04 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 5 6 -0.02 -0.03 0.04 0.01 0.01 0.00 0.00 0.00 0.01 6 6 -0.07 -0.03 0.23 0.01 0.01 -0.04 -0.01 -0.01 0.03 7 8 0.04 0.03 -0.11 -0.01 0.00 0.02 0.01 0.01 -0.01 8 6 0.03 0.02 -0.04 0.04 0.07 0.04 -0.01 0.04 -0.04 9 6 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.03 0.03 10 6 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 11 6 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 0.04 -0.06 -0.02 12 6 -0.01 0.00 0.01 -0.04 0.00 0.03 0.07 0.00 -0.03 13 6 0.02 0.01 -0.01 0.02 0.01 -0.02 -0.06 -0.03 0.04 14 6 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.03 0.01 16 6 0.00 0.00 0.00 0.02 0.06 0.03 0.01 0.04 0.01 17 1 0.32 0.46 -0.53 0.03 0.05 -0.03 0.04 0.04 -0.06 18 1 -0.02 -0.07 -0.05 0.02 0.03 0.00 0.00 0.01 -0.01 19 1 0.06 0.00 -0.30 -0.01 0.00 0.05 0.01 0.00 -0.04 20 1 -0.03 -0.04 0.06 -0.01 -0.02 0.02 0.01 0.02 -0.01 21 1 0.05 0.02 -0.23 -0.01 -0.01 -0.06 0.00 0.01 -0.05 22 1 0.04 -0.05 0.02 0.47 -0.18 0.02 -0.13 0.04 0.01 23 1 0.13 -0.04 0.03 -0.36 0.13 0.03 -0.36 0.13 -0.03 24 1 0.04 0.04 0.01 0.05 0.00 -0.06 0.01 0.05 0.04 25 1 0.01 0.07 0.03 0.00 0.05 0.01 0.00 0.04 -0.01 26 1 -0.01 -0.01 0.04 0.01 -0.05 -0.09 -0.02 0.00 0.00 27 1 0.12 -0.10 0.01 0.03 -0.32 -0.19 -0.29 0.35 0.02 28 1 0.10 -0.13 0.02 0.09 -0.08 0.07 -0.34 0.44 -0.06 29 1 -0.04 0.07 -0.01 -0.01 0.02 -0.03 0.08 -0.15 0.08 30 1 -0.02 -0.04 0.02 -0.02 -0.06 0.04 0.06 0.13 -0.07 31 1 -0.04 0.05 -0.03 -0.05 0.06 -0.03 0.13 -0.13 0.10 32 1 0.00 -0.03 0.05 -0.01 -0.03 0.07 -0.02 0.11 -0.16 33 1 0.02 0.03 0.02 -0.04 -0.02 0.01 -0.01 -0.04 -0.06 34 1 -0.01 0.00 -0.02 0.00 -0.02 0.02 0.05 0.02 0.04 35 1 -0.01 0.02 0.00 0.06 0.04 0.05 0.02 -0.04 -0.01 36 1 0.04 -0.04 0.03 0.30 -0.04 -0.03 0.15 -0.04 0.01 37 1 -0.03 0.02 0.02 -0.37 0.15 0.01 -0.22 0.09 -0.01 38 1 -0.02 -0.01 0.01 -0.05 -0.09 -0.04 -0.05 -0.04 -0.01 39 1 0.00 0.00 0.00 -0.20 -0.04 0.07 -0.07 -0.04 0.05 40 1 0.01 0.00 0.00 0.16 -0.05 -0.10 0.10 -0.03 -0.03 64 65 66 A A A Frequencies -- 1321.1927 1329.4526 1354.3762 Red. masses -- 1.2612 2.0713 1.6700 Frc consts -- 1.2970 2.1569 1.8048 IR Inten -- 2.9665 27.9797 0.8763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.04 -0.01 0.17 -0.01 -0.06 -0.07 2 6 0.01 0.01 -0.01 0.02 0.03 -0.03 -0.03 -0.05 0.04 3 6 -0.01 -0.02 -0.01 -0.03 -0.08 -0.05 0.03 0.06 0.01 4 6 -0.01 -0.01 0.01 -0.02 -0.03 0.04 0.01 0.00 -0.05 5 6 0.01 0.01 -0.02 0.06 0.08 -0.08 -0.03 -0.04 0.05 6 6 0.01 0.01 -0.03 0.03 0.01 -0.12 0.01 0.04 0.04 7 8 -0.01 -0.01 0.01 -0.02 -0.03 0.04 0.00 0.00 -0.01 8 6 0.02 0.00 0.01 0.03 0.06 -0.05 0.06 0.11 0.07 9 6 -0.04 0.03 -0.01 -0.01 -0.01 0.02 -0.03 -0.02 -0.01 10 6 -0.01 0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.03 0.00 11 6 -0.01 0.03 -0.08 0.02 -0.01 0.02 0.03 0.01 0.02 12 6 0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 13 6 -0.04 -0.04 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 14 6 -0.02 -0.02 0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 15 6 -0.01 0.01 0.00 0.01 0.00 0.03 -0.05 0.02 -0.02 16 6 0.00 -0.01 0.00 -0.02 -0.02 -0.03 -0.01 -0.05 -0.01 17 1 0.04 0.07 -0.06 0.20 0.30 -0.27 0.02 0.04 -0.03 18 1 0.02 0.04 0.02 0.10 0.25 0.09 -0.01 -0.05 -0.04 19 1 -0.01 0.00 0.06 -0.05 0.01 0.27 0.00 0.00 -0.02 20 1 -0.05 -0.07 0.05 -0.19 -0.30 0.23 0.05 0.08 -0.05 21 1 -0.01 0.00 0.05 -0.02 -0.02 0.17 0.02 0.00 -0.03 22 1 0.31 -0.14 0.03 -0.02 0.04 0.00 0.30 -0.08 0.00 23 1 0.19 -0.06 0.03 -0.13 0.04 -0.03 -0.20 0.05 0.06 24 1 0.02 -0.02 -0.04 0.07 0.10 0.04 0.08 0.02 -0.07 25 1 0.00 0.01 0.01 0.00 0.11 0.00 -0.02 0.06 -0.05 26 1 0.01 -0.02 -0.03 -0.02 -0.03 -0.03 0.02 -0.05 -0.09 27 1 0.50 -0.06 0.23 -0.25 0.05 -0.13 -0.18 -0.11 -0.22 28 1 -0.22 0.29 0.02 0.02 -0.01 0.01 -0.10 0.19 0.05 29 1 0.26 -0.39 -0.02 -0.07 0.10 0.01 0.02 -0.05 0.00 30 1 0.10 0.01 0.01 -0.03 0.01 -0.01 -0.01 0.03 -0.02 31 1 0.09 -0.03 0.10 -0.02 0.00 -0.02 0.01 -0.03 0.01 32 1 -0.07 0.12 -0.08 0.02 -0.02 0.01 0.00 0.02 -0.03 33 1 0.12 0.04 -0.05 -0.05 -0.02 0.00 -0.04 -0.01 0.00 34 1 0.08 0.11 -0.04 -0.02 -0.04 0.02 0.00 -0.02 0.01 35 1 -0.10 -0.08 -0.07 0.04 0.02 0.03 0.04 0.03 0.03 36 1 -0.01 0.01 0.00 -0.26 0.14 -0.04 -0.25 0.13 -0.06 37 1 0.06 -0.03 0.00 0.23 -0.12 0.02 0.59 -0.30 0.17 38 1 0.01 0.01 0.00 0.00 0.06 0.03 0.08 0.07 0.02 39 1 0.01 0.01 -0.01 0.11 -0.01 -0.03 0.12 0.07 -0.08 40 1 -0.02 0.00 0.00 -0.04 0.01 0.08 -0.11 0.02 0.03 67 68 69 A A A Frequencies -- 1366.5784 1367.3481 1379.4819 Red. masses -- 1.7057 1.4289 1.3149 Frc consts -- 1.8768 1.5740 1.4742 IR Inten -- 13.1743 9.2278 6.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 0.01 -0.03 0.00 -0.01 0.00 2 6 -0.04 -0.07 0.05 -0.02 -0.04 0.04 0.01 0.01 -0.01 3 6 0.02 0.05 0.02 0.01 0.03 0.02 0.00 0.00 0.00 4 6 0.01 -0.03 -0.10 0.00 -0.03 -0.06 0.00 0.01 0.02 5 6 -0.02 -0.03 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 6 6 0.05 0.11 0.04 0.04 0.08 0.02 -0.01 -0.02 0.00 7 8 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 0.01 0.01 8 6 -0.04 0.00 -0.01 0.01 -0.04 0.00 -0.02 0.03 0.04 9 6 0.06 -0.02 0.00 -0.06 0.03 0.01 -0.01 0.01 -0.01 10 6 0.02 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.03 11 6 -0.01 0.02 0.02 -0.01 -0.04 -0.05 -0.03 0.00 -0.03 12 6 -0.03 0.04 0.02 0.04 -0.04 -0.02 0.03 -0.05 -0.01 13 6 -0.01 -0.01 -0.02 0.02 0.01 0.03 0.01 0.01 0.02 14 6 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.00 15 6 0.07 -0.03 0.02 -0.02 0.01 -0.01 0.10 -0.05 0.03 16 6 0.00 0.01 -0.03 0.01 0.01 0.01 0.01 0.00 -0.05 17 1 0.14 0.20 -0.18 0.08 0.14 -0.12 -0.03 -0.06 0.04 18 1 0.02 0.04 0.02 0.01 0.04 0.02 -0.02 -0.05 -0.02 19 1 -0.04 0.04 0.26 -0.03 0.03 0.21 0.01 -0.01 -0.10 20 1 -0.09 -0.15 0.12 -0.08 -0.14 0.10 0.04 0.06 -0.05 21 1 -0.05 0.04 0.43 -0.05 0.03 0.32 0.05 -0.03 -0.13 22 1 -0.28 0.17 -0.05 0.29 -0.14 0.04 0.15 -0.06 0.01 23 1 -0.13 0.05 -0.07 0.25 -0.09 0.01 0.01 0.00 0.01 24 1 -0.02 0.00 0.03 0.00 -0.01 -0.02 0.03 -0.11 -0.09 25 1 0.00 0.01 -0.04 0.01 -0.03 0.04 -0.08 -0.06 -0.15 26 1 -0.06 0.03 0.03 0.04 0.00 0.05 -0.02 -0.03 -0.17 27 1 0.15 -0.18 -0.01 -0.09 0.33 0.15 0.10 0.01 0.08 28 1 0.05 -0.10 -0.01 -0.04 0.05 -0.02 -0.08 0.14 0.03 29 1 0.18 -0.26 -0.05 -0.28 0.43 0.07 -0.18 0.26 0.05 30 1 0.06 -0.06 0.06 -0.09 0.08 -0.09 -0.07 0.06 -0.06 31 1 0.06 0.01 0.04 -0.09 0.01 -0.06 -0.06 0.00 -0.04 32 1 -0.03 -0.01 0.03 0.05 0.01 -0.03 0.02 0.03 -0.04 33 1 -0.04 -0.05 0.00 0.09 0.09 0.01 0.06 0.08 0.03 34 1 -0.06 -0.02 -0.02 0.10 0.04 0.02 0.08 0.04 0.00 35 1 -0.05 0.00 -0.05 0.05 0.00 0.06 0.02 0.05 0.06 36 1 -0.28 0.14 -0.06 0.21 -0.09 0.03 -0.60 0.27 -0.12 37 1 -0.24 0.12 -0.06 -0.04 0.01 -0.04 -0.27 0.15 -0.02 38 1 -0.09 0.01 0.04 0.02 -0.03 -0.02 -0.18 0.05 0.10 39 1 0.00 -0.06 0.02 -0.04 0.01 0.01 -0.03 -0.08 0.00 40 1 0.01 0.01 0.06 0.01 -0.01 -0.04 -0.06 0.06 0.13 70 71 72 A A A Frequencies -- 1389.2980 1397.3124 1423.4678 Red. masses -- 1.4213 1.3942 1.2691 Frc consts -- 1.6163 1.6038 1.5151 IR Inten -- 4.7621 1.1020 6.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 6 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 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 0.01 0.06 0.02 0.00 0.02 -0.01 -0.01 0.00 0.02 9 6 0.04 -0.01 0.00 0.09 -0.03 0.00 -0.03 0.01 -0.01 10 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 -0.06 -0.10 11 6 -0.05 -0.11 -0.07 -0.09 0.05 -0.02 0.03 0.01 0.01 12 6 -0.02 0.09 0.01 0.05 -0.08 0.00 -0.01 0.01 0.00 13 6 0.02 -0.01 -0.02 0.01 0.01 0.02 0.01 -0.02 0.01 14 6 -0.01 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.02 -0.03 15 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.04 -0.02 0.00 16 6 -0.01 -0.01 0.00 -0.02 0.00 0.02 -0.05 0.02 0.00 17 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 0.03 18 1 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.02 19 1 0.01 -0.01 -0.04 0.00 0.00 0.03 0.01 -0.01 -0.05 20 1 0.02 0.04 -0.03 -0.01 -0.01 0.01 0.02 0.04 -0.04 21 1 0.02 -0.01 -0.07 0.00 0.00 0.01 0.01 -0.01 -0.01 22 1 0.04 -0.06 0.02 -0.27 0.14 -0.04 0.08 -0.08 0.01 23 1 -0.38 0.15 -0.03 -0.31 0.13 -0.08 0.11 -0.05 0.09 24 1 0.02 0.09 0.04 -0.01 0.09 0.07 -0.08 0.35 0.29 25 1 0.03 0.06 0.04 0.05 0.09 0.06 0.21 0.22 0.31 26 1 0.01 -0.01 0.05 -0.03 0.03 0.11 -0.04 0.07 0.46 27 1 0.18 0.43 0.46 0.46 -0.31 0.13 -0.08 -0.03 -0.09 28 1 0.22 -0.42 -0.13 -0.14 0.23 0.07 0.01 0.02 0.02 29 1 0.00 0.04 0.03 -0.21 0.31 0.05 0.04 -0.08 -0.01 30 1 0.03 -0.04 0.01 -0.09 0.05 -0.06 -0.05 0.04 -0.08 31 1 -0.01 0.08 0.02 -0.09 -0.01 -0.06 -0.06 0.06 0.00 32 1 -0.02 -0.01 0.07 0.02 0.06 -0.05 -0.03 0.09 -0.01 33 1 0.08 0.02 -0.05 0.05 0.09 0.09 0.08 0.14 0.03 34 1 0.07 0.06 0.02 0.06 0.06 -0.05 0.15 0.03 0.05 35 1 -0.01 -0.08 -0.03 -0.07 0.12 0.04 0.11 0.05 0.14 36 1 -0.11 0.06 -0.03 0.14 -0.06 0.03 -0.20 0.05 -0.03 37 1 0.13 -0.07 0.06 0.13 -0.07 0.03 -0.12 0.08 0.03 38 1 0.02 0.02 0.00 0.10 0.00 -0.06 0.13 0.00 -0.12 39 1 0.05 0.01 -0.01 0.08 0.03 0.00 0.19 -0.05 0.05 40 1 0.00 -0.01 0.02 0.06 -0.05 -0.04 0.15 -0.09 0.01 73 74 75 A A A Frequencies -- 1426.0308 1427.2101 1429.1368 Red. masses -- 1.2733 1.2235 1.2212 Frc consts -- 1.5256 1.4683 1.4695 IR Inten -- 3.8262 5.8868 2.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.02 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 11 6 0.02 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.03 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.04 -0.07 0.02 0.01 -0.02 0.01 0.06 -0.08 0.05 14 6 -0.07 -0.05 -0.05 0.01 0.00 0.00 0.06 0.04 0.03 15 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.00 0.00 0.12 -0.02 -0.03 -0.02 0.00 0.00 17 1 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 18 1 0.01 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 19 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 22 1 -0.13 0.06 -0.01 -0.02 -0.01 0.00 0.03 0.00 0.00 23 1 -0.04 0.01 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.01 24 1 0.05 -0.13 -0.12 0.01 0.18 0.11 -0.02 -0.03 0.00 25 1 -0.09 -0.09 -0.14 0.09 0.14 0.13 0.00 -0.02 0.00 26 1 0.03 -0.03 -0.17 -0.02 0.04 0.24 -0.01 0.00 -0.04 27 1 -0.03 -0.02 -0.03 0.02 -0.03 -0.01 0.00 -0.02 0.00 28 1 0.07 -0.09 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.04 29 1 0.11 -0.18 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.05 30 1 -0.13 0.13 -0.23 -0.04 0.05 -0.07 -0.15 0.23 -0.35 31 1 -0.21 0.21 0.00 -0.08 0.06 -0.01 -0.37 0.29 -0.04 32 1 -0.10 0.30 -0.03 -0.02 0.09 -0.03 -0.08 0.40 -0.13 33 1 0.18 0.34 0.11 -0.02 -0.03 0.00 -0.19 -0.26 -0.04 34 1 0.39 0.09 0.10 -0.03 -0.01 0.00 -0.29 -0.12 -0.02 35 1 0.21 0.15 0.31 -0.02 -0.01 -0.03 -0.18 -0.13 -0.28 36 1 0.10 -0.03 0.02 0.03 -0.05 0.03 -0.02 0.02 -0.01 37 1 0.04 -0.03 -0.02 0.04 -0.02 0.05 -0.02 0.01 -0.01 38 1 -0.03 0.00 0.03 -0.43 -0.06 0.29 0.07 0.01 -0.05 39 1 -0.05 0.02 -0.01 -0.48 -0.01 -0.06 0.09 0.00 0.01 40 1 -0.03 0.02 -0.01 -0.43 0.30 0.06 0.08 -0.05 -0.01 76 77 78 A A A Frequencies -- 1490.1321 1496.6279 1501.2959 Red. masses -- 1.3677 1.4282 1.0741 Frc consts -- 1.7894 1.8848 1.4264 IR Inten -- 15.1651 14.1819 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.02 0.00 -0.07 0.00 0.01 -0.01 2 6 -0.01 -0.03 -0.03 0.01 0.04 0.04 0.00 0.00 0.01 3 6 0.04 0.08 0.00 -0.04 -0.09 -0.01 -0.01 -0.01 0.00 4 6 -0.01 -0.01 0.05 0.02 0.01 -0.06 0.00 0.00 -0.01 5 6 -0.02 -0.05 0.00 0.02 0.05 0.01 0.00 0.00 0.01 6 6 0.04 0.05 -0.05 -0.04 -0.06 0.06 -0.01 -0.01 0.01 7 8 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 8 6 0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 15 6 -0.03 -0.02 0.06 -0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.03 -0.04 0.02 0.03 0.05 0.01 0.02 0.00 18 1 -0.08 -0.23 -0.13 0.09 0.25 0.14 0.02 0.05 0.02 19 1 0.02 -0.07 -0.26 -0.02 0.08 0.27 0.00 0.02 0.04 20 1 0.05 0.06 -0.11 -0.04 -0.04 0.10 0.00 0.00 0.01 21 1 0.01 -0.01 0.11 0.05 -0.02 -0.12 0.00 0.00 -0.02 22 1 -0.02 0.00 0.00 -0.13 -0.31 0.08 -0.01 -0.04 0.01 23 1 0.00 0.00 0.00 -0.03 0.02 0.37 0.00 0.00 0.04 24 1 -0.11 -0.10 0.04 -0.16 -0.20 0.00 0.01 -0.02 -0.02 25 1 0.06 0.08 0.08 0.08 0.17 0.06 0.00 0.05 -0.02 26 1 -0.15 0.05 -0.06 -0.30 0.12 -0.06 -0.04 0.02 0.02 27 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 28 1 0.01 0.01 0.01 -0.06 -0.02 -0.05 0.38 0.12 0.36 29 1 -0.01 0.00 0.02 0.02 0.04 -0.07 -0.18 -0.24 0.45 30 1 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.15 -0.03 0.10 31 1 -0.01 -0.01 -0.01 0.03 0.00 0.02 -0.20 -0.05 -0.17 32 1 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.14 0.02 -0.29 33 1 0.03 0.01 -0.02 0.03 0.05 0.01 -0.06 -0.16 -0.08 34 1 0.00 0.00 -0.01 -0.03 -0.06 0.06 0.04 0.20 -0.20 35 1 0.02 -0.01 0.02 0.04 -0.08 -0.02 -0.10 0.22 0.08 36 1 0.28 0.44 -0.19 0.11 0.26 -0.12 0.01 0.03 -0.01 37 1 0.08 -0.14 -0.56 0.05 -0.08 -0.29 0.00 -0.01 -0.04 38 1 0.06 -0.01 -0.04 0.08 0.02 -0.05 0.02 0.02 0.00 39 1 -0.07 -0.14 0.08 -0.05 -0.12 0.07 -0.01 -0.01 0.00 40 1 -0.03 0.05 0.17 0.00 0.03 0.17 0.02 0.00 0.03 79 80 81 A A A Frequencies -- 1508.7084 1510.4491 1513.2222 Red. masses -- 1.0661 1.0497 1.0737 Frc consts -- 1.4297 1.4109 1.4486 IR Inten -- 4.1312 6.6082 2.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 3 6 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 5 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 11 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 12 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 13 6 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.01 -0.01 14 6 0.01 -0.01 -0.01 -0.02 0.00 0.02 0.02 -0.02 0.00 15 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 16 6 -0.01 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 17 1 0.02 0.02 -0.03 0.02 0.01 -0.01 -0.02 0.00 0.02 18 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.05 0.03 19 1 0.01 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.02 0.06 20 1 0.03 0.04 -0.04 0.01 0.02 -0.02 -0.01 -0.01 0.03 21 1 0.00 0.00 0.03 -0.01 0.00 0.01 0.01 -0.01 -0.05 22 1 -0.08 -0.14 0.04 0.00 0.05 -0.01 0.04 0.04 -0.01 23 1 0.02 0.00 0.16 0.00 0.00 -0.05 0.01 0.00 -0.05 24 1 0.22 0.06 -0.15 -0.04 -0.12 -0.04 0.17 0.25 0.01 25 1 -0.07 0.18 -0.18 0.03 0.18 -0.01 -0.08 -0.22 -0.06 26 1 -0.02 0.02 0.16 -0.21 0.09 0.00 0.35 -0.14 0.11 27 1 -0.01 0.03 0.01 0.00 -0.05 -0.02 -0.02 -0.01 -0.01 28 1 -0.05 -0.02 -0.05 -0.01 -0.02 0.00 -0.07 -0.04 -0.06 29 1 0.03 0.01 -0.05 -0.03 0.06 -0.03 0.03 0.06 -0.11 30 1 -0.11 -0.08 0.04 0.34 0.28 -0.15 0.20 0.20 -0.13 31 1 0.03 -0.10 -0.05 -0.03 0.34 0.22 0.05 0.26 0.21 32 1 -0.04 0.07 0.03 0.11 -0.27 -0.01 0.03 -0.20 0.09 33 1 -0.16 -0.02 0.16 0.23 -0.03 -0.29 -0.17 -0.14 0.06 34 1 0.11 0.01 0.05 -0.17 0.07 -0.17 0.13 0.18 -0.14 35 1 -0.16 0.11 -0.07 0.22 -0.08 0.15 -0.20 0.29 0.04 36 1 0.05 -0.03 0.00 -0.01 -0.09 0.03 0.08 0.18 -0.08 37 1 -0.05 0.01 0.01 -0.03 0.02 0.10 0.02 -0.05 -0.21 38 1 0.14 0.46 0.24 0.05 0.21 0.12 0.06 -0.02 -0.05 39 1 -0.26 0.22 -0.17 -0.12 0.12 -0.09 -0.03 -0.12 0.07 40 1 0.29 -0.15 0.20 0.12 -0.07 0.07 -0.01 0.03 0.12 82 83 84 A A A Frequencies -- 1516.2197 1519.6331 1521.4796 Red. masses -- 1.0790 1.0692 1.0694 Frc consts -- 1.4615 1.4547 1.4585 IR Inten -- 1.6670 1.5207 6.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.02 0.01 0.01 -0.01 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 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 -0.02 0.02 0.02 0.01 -0.03 0.00 0.00 -0.01 10 6 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 11 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 12 6 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.06 13 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.04 14 6 -0.02 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 15 6 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 16 6 0.00 -0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.01 17 1 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 0.06 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.00 19 1 0.00 0.02 0.07 0.00 -0.01 -0.02 0.00 0.00 0.01 20 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.06 0.02 -0.01 0.05 0.01 0.00 -0.01 22 1 0.10 0.20 -0.05 -0.19 -0.28 0.07 -0.03 -0.04 0.01 23 1 0.00 -0.01 -0.23 -0.02 0.02 0.34 -0.01 0.00 0.05 24 1 0.05 0.19 0.07 0.19 0.18 -0.04 0.07 0.07 -0.01 25 1 -0.03 -0.24 0.03 -0.08 -0.10 -0.11 -0.03 -0.03 -0.04 26 1 0.29 -0.12 0.04 0.23 -0.09 0.09 0.09 -0.03 0.04 27 1 0.03 -0.04 0.00 0.04 -0.02 0.00 -0.02 -0.03 -0.02 28 1 0.08 0.04 0.08 0.09 0.06 0.11 -0.22 -0.16 -0.24 29 1 -0.04 -0.06 0.11 -0.07 -0.03 0.12 0.16 0.11 -0.32 30 1 -0.05 -0.07 0.05 0.15 0.09 -0.03 0.14 -0.11 0.20 31 1 -0.04 -0.09 -0.09 -0.03 0.10 0.05 -0.29 -0.18 -0.31 32 1 0.00 0.08 -0.06 0.07 -0.11 -0.05 0.19 0.08 -0.42 33 1 0.21 0.13 -0.12 0.08 0.13 0.03 0.12 -0.08 -0.21 34 1 -0.18 -0.18 0.11 -0.10 -0.19 0.17 -0.06 0.14 -0.19 35 1 0.24 -0.32 -0.02 0.11 -0.24 -0.09 0.10 0.06 0.14 36 1 0.06 0.09 -0.05 0.02 0.12 -0.04 0.02 0.06 -0.03 37 1 0.01 -0.03 -0.10 -0.02 -0.02 -0.14 0.00 -0.01 -0.07 38 1 0.17 0.23 0.05 -0.17 -0.07 0.08 -0.05 -0.02 0.02 39 1 -0.22 -0.08 0.02 0.16 0.23 -0.12 0.05 0.07 -0.04 40 1 0.12 -0.02 0.32 -0.02 -0.05 -0.35 -0.01 -0.01 -0.10 85 86 87 A A A Frequencies -- 1524.6058 1528.6563 1529.3784 Red. masses -- 1.0946 1.5571 1.2485 Frc consts -- 1.4990 2.1439 1.7206 IR Inten -- 5.3120 36.5351 16.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.03 0.08 0.01 0.02 0.05 0.00 2 6 0.00 0.01 0.01 -0.04 -0.06 0.07 -0.02 -0.03 0.05 3 6 -0.01 -0.03 0.00 0.00 -0.03 -0.06 -0.01 -0.04 -0.03 4 6 0.01 0.01 -0.02 0.02 0.05 0.00 0.02 0.03 -0.01 5 6 0.00 0.00 0.01 -0.04 -0.06 0.07 -0.03 -0.03 0.05 6 6 -0.01 -0.02 0.01 0.00 -0.03 -0.09 0.00 -0.03 -0.05 7 8 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.01 0.01 8 6 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 9 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 13 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 14 6 0.00 -0.01 0.01 -0.01 0.00 0.02 0.01 0.00 -0.03 15 6 0.00 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.01 16 6 0.00 -0.02 0.03 0.00 0.02 0.00 0.00 0.00 0.01 17 1 0.01 0.01 0.01 0.15 0.26 -0.20 0.10 0.16 -0.11 18 1 0.03 0.07 0.04 0.09 0.20 0.03 0.07 0.16 0.04 19 1 0.00 0.03 0.06 0.04 0.05 -0.08 0.02 0.04 -0.01 20 1 0.00 0.01 0.01 0.14 0.22 -0.15 0.08 0.14 -0.09 21 1 0.01 0.00 -0.07 0.01 -0.01 -0.07 0.00 0.00 -0.10 22 1 0.14 0.20 -0.05 -0.04 -0.03 0.01 0.15 0.22 -0.06 23 1 0.03 -0.02 -0.24 0.03 -0.01 0.04 0.02 -0.02 -0.28 24 1 -0.08 -0.01 0.06 0.26 0.07 -0.17 -0.07 -0.08 0.01 25 1 0.05 0.00 0.09 -0.11 0.13 -0.23 0.03 0.07 0.04 26 1 -0.04 0.02 0.00 0.04 -0.01 0.15 -0.12 0.05 -0.01 27 1 -0.02 0.01 0.00 -0.01 0.00 0.00 0.03 0.02 0.02 28 1 0.01 0.02 0.00 0.00 0.02 0.00 -0.02 -0.03 -0.02 29 1 -0.01 -0.02 0.03 -0.02 0.01 0.02 0.03 0.00 -0.04 30 1 -0.22 -0.06 -0.04 -0.22 -0.06 -0.04 0.30 0.08 0.06 31 1 0.12 -0.05 0.05 0.11 -0.05 0.03 -0.15 0.07 -0.05 32 1 -0.14 0.11 0.19 -0.13 0.11 0.18 0.18 -0.15 -0.25 33 1 0.03 -0.10 -0.12 0.14 -0.09 -0.24 -0.16 0.18 0.35 34 1 -0.03 0.11 -0.15 -0.15 0.08 -0.17 0.16 -0.20 0.31 35 1 0.01 0.08 0.08 0.12 -0.03 0.09 -0.12 -0.06 -0.16 36 1 0.05 0.23 -0.10 0.01 -0.02 0.01 0.02 0.06 -0.02 37 1 -0.02 -0.04 -0.24 0.00 0.01 -0.01 -0.01 -0.01 -0.07 38 1 -0.18 0.09 0.21 0.00 -0.20 -0.16 -0.05 -0.02 0.03 39 1 0.10 0.40 -0.24 0.09 -0.19 0.14 0.04 0.07 -0.04 40 1 0.06 -0.12 -0.39 -0.11 0.08 0.02 -0.01 -0.01 -0.10 88 89 90 A A A Frequencies -- 1539.6750 1631.4337 1667.9706 Red. masses -- 1.1617 5.6308 5.8249 Frc consts -- 1.6225 8.8300 9.5481 IR Inten -- 2.5027 16.0810 10.6409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.01 -0.07 -0.23 0.09 0.15 -0.09 2 6 0.02 0.04 -0.03 -0.03 0.00 0.15 -0.14 -0.25 0.14 3 6 -0.01 0.00 0.02 -0.04 -0.17 -0.21 0.11 0.24 0.00 4 6 -0.01 -0.02 0.00 -0.03 0.11 0.39 -0.07 -0.11 0.09 5 6 0.02 0.03 -0.03 0.02 -0.04 -0.20 0.15 0.24 -0.17 6 6 -0.01 0.01 0.05 0.05 0.18 0.16 -0.13 -0.26 0.05 7 8 0.00 0.00 -0.01 -0.01 -0.03 -0.03 0.01 0.03 0.01 8 6 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 -0.01 0.01 9 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.09 -0.15 0.13 0.12 0.24 -0.05 0.17 0.24 -0.28 18 1 -0.03 -0.07 0.00 0.13 0.26 -0.06 -0.06 -0.23 -0.20 19 1 -0.02 -0.01 0.05 0.08 -0.07 -0.54 -0.06 -0.16 -0.06 20 1 -0.06 -0.10 0.07 -0.05 -0.16 -0.12 -0.18 -0.25 0.25 21 1 -0.01 0.01 -0.01 -0.04 0.02 0.26 0.04 -0.02 -0.29 22 1 0.12 0.20 -0.05 0.02 0.01 0.00 0.05 0.05 -0.01 23 1 0.04 -0.02 -0.24 -0.01 0.00 -0.01 0.02 -0.01 -0.06 24 1 0.37 0.03 -0.30 -0.03 -0.01 0.01 -0.01 0.00 0.00 25 1 -0.11 0.45 -0.35 0.01 -0.04 0.01 0.00 -0.01 0.00 26 1 -0.16 0.10 0.30 0.01 0.00 0.01 0.00 0.00 0.02 27 1 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.00 30 1 0.02 0.00 0.01 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 0.00 0.00 0.00 32 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.03 -0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.04 0.08 -0.03 -0.01 0.03 -0.01 0.00 0.07 -0.02 37 1 0.00 -0.01 -0.11 0.01 -0.01 -0.01 -0.01 -0.01 -0.06 38 1 -0.01 -0.13 -0.09 0.00 0.01 0.00 -0.01 0.00 0.00 39 1 0.11 -0.08 0.07 0.00 0.00 0.00 0.01 0.00 0.00 40 1 -0.05 0.03 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 91 92 93 A A A Frequencies -- 3008.3892 3014.8204 3031.7094 Red. masses -- 1.0669 1.0685 1.0640 Frc consts -- 5.6891 5.7220 5.7619 IR Inten -- 9.0667 36.7635 25.9526 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 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.01 -0.01 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 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 12 6 -0.01 -0.01 0.04 0.02 0.02 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.03 0.22 0.72 0.02 0.15 0.51 0.00 0.04 0.12 23 1 -0.09 -0.23 -0.02 -0.07 -0.20 -0.02 0.01 0.04 0.00 24 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.03 0.04 25 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.02 26 1 0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.08 -0.02 27 1 -0.05 -0.05 0.06 0.16 0.15 -0.22 0.14 0.13 -0.19 28 1 0.30 0.25 -0.37 -0.40 -0.33 0.49 0.02 0.01 -0.02 29 1 -0.19 -0.10 -0.10 0.17 0.10 0.09 -0.05 -0.03 -0.03 30 1 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.00 0.00 -0.01 31 1 -0.02 -0.02 0.02 0.03 0.03 -0.04 -0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 33 1 0.00 -0.01 0.00 0.02 -0.02 0.02 -0.03 0.03 -0.03 34 1 0.00 0.01 0.01 -0.02 0.03 0.03 0.02 -0.04 -0.04 35 1 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.07 -0.06 0.09 36 1 0.00 -0.04 -0.08 0.00 -0.04 -0.07 0.01 0.22 0.42 37 1 0.03 0.06 -0.01 0.04 0.07 -0.01 -0.38 -0.70 0.07 38 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.04 -0.05 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 94 95 96 A A A Frequencies -- 3032.8498 3039.2874 3042.1125 Red. masses -- 1.0647 1.0546 1.0371 Frc consts -- 5.7701 5.7396 5.6546 IR Inten -- 20.6384 26.5608 29.4768 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 -0.01 -0.01 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.04 0.02 0.02 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.04 0.03 14 6 -0.03 -0.02 0.01 0.03 0.03 0.01 0.00 0.01 0.00 15 6 0.01 0.01 -0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.03 0.09 0.01 0.04 0.16 0.00 0.00 0.01 23 1 -0.01 -0.03 0.00 0.05 0.11 0.00 0.03 0.07 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 27 1 -0.35 -0.33 0.48 -0.28 -0.26 0.38 0.03 0.03 -0.04 28 1 -0.09 -0.08 0.11 -0.10 -0.08 0.11 0.01 0.01 -0.01 29 1 0.14 0.07 0.08 0.11 0.07 0.07 -0.04 -0.02 -0.02 30 1 -0.01 0.03 0.03 0.01 -0.03 -0.03 -0.15 0.36 0.37 31 1 0.05 0.04 -0.07 0.00 0.00 0.00 0.35 0.30 -0.46 32 1 -0.07 -0.03 -0.03 0.03 0.01 0.02 -0.42 -0.20 -0.21 33 1 0.12 -0.13 0.12 -0.22 0.23 -0.20 -0.01 0.01 -0.01 34 1 -0.10 0.17 0.16 0.18 -0.29 -0.26 0.02 -0.03 -0.03 35 1 0.28 0.23 -0.35 -0.29 -0.24 0.36 -0.06 -0.05 0.07 36 1 0.00 0.07 0.13 0.00 -0.01 -0.01 0.00 -0.01 -0.01 37 1 -0.12 -0.23 0.02 -0.02 -0.03 0.00 0.01 0.01 0.00 38 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 3049.1677 3051.7687 3054.8816 Red. masses -- 1.0574 1.0528 1.0523 Frc consts -- 5.7924 5.7769 5.7861 IR Inten -- 5.8732 27.0281 33.3414 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 -0.02 -0.05 -0.02 0.02 0.04 0.01 -0.02 -0.04 -0.01 10 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.03 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 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 6 0.02 -0.01 -0.01 0.04 -0.01 -0.01 0.02 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.04 0.19 0.00 -0.03 -0.14 0.00 0.02 0.11 23 1 0.20 0.52 0.01 -0.18 -0.48 -0.01 0.18 0.46 0.00 24 1 -0.22 0.18 -0.24 -0.02 0.01 -0.02 0.24 -0.21 0.26 25 1 0.30 -0.03 -0.14 0.04 -0.01 -0.02 -0.31 0.04 0.14 26 1 -0.19 -0.43 0.09 0.00 0.00 0.00 0.19 0.43 -0.09 27 1 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.01 0.01 -0.02 28 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 29 1 -0.03 -0.02 -0.02 0.04 0.02 0.02 -0.04 -0.02 -0.02 30 1 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 31 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 32 1 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 33 1 0.03 -0.04 0.03 -0.04 0.04 -0.03 0.04 -0.04 0.04 34 1 -0.02 0.03 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.02 35 1 0.03 0.02 -0.03 -0.03 -0.03 0.04 0.04 0.04 -0.05 36 1 0.00 -0.03 -0.06 0.00 0.04 0.07 0.00 -0.08 -0.16 37 1 -0.03 -0.05 0.01 0.01 0.01 0.00 0.02 0.04 0.00 38 1 -0.11 0.12 -0.17 -0.24 0.27 -0.37 -0.11 0.13 -0.18 39 1 -0.01 0.13 0.21 -0.01 0.25 0.40 -0.01 0.12 0.20 40 1 -0.09 -0.17 0.03 -0.21 -0.39 0.06 -0.11 -0.20 0.03 100 101 102 A A A Frequencies -- 3068.9622 3070.0453 3104.1992 Red. masses -- 1.0978 1.0984 1.0991 Frc consts -- 6.0920 6.0994 6.2398 IR Inten -- 7.0195 41.7088 25.5214 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 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 -0.06 -0.04 -0.01 -0.04 -0.03 -0.01 0.00 0.00 0.00 13 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.08 15 6 0.01 0.04 0.03 -0.02 -0.05 -0.04 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.01 0.01 0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.03 0.11 0.00 0.00 0.00 23 1 -0.02 -0.04 0.00 0.06 0.15 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.03 25 1 0.02 0.00 -0.01 -0.04 0.01 0.02 -0.03 0.00 0.02 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 27 1 0.06 0.06 -0.08 0.04 0.04 -0.06 -0.07 -0.06 0.09 28 1 0.15 0.12 -0.20 0.10 0.09 -0.14 -0.01 -0.01 0.02 29 1 0.55 0.31 0.34 0.40 0.23 0.25 -0.03 -0.02 -0.02 30 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.06 -0.06 31 1 -0.05 -0.04 0.07 -0.04 -0.03 0.05 0.02 0.02 -0.02 32 1 -0.14 -0.07 -0.07 -0.11 -0.05 -0.05 -0.01 0.00 0.00 33 1 0.02 -0.02 0.01 0.02 -0.02 0.02 0.18 -0.18 0.14 34 1 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.27 0.49 0.41 35 1 -0.02 -0.02 0.03 -0.01 -0.01 0.02 -0.35 -0.30 0.42 36 1 -0.01 -0.22 -0.45 0.01 0.28 0.58 0.00 0.00 0.00 37 1 -0.14 -0.26 0.04 0.19 0.35 -0.05 0.00 0.00 0.00 38 1 0.02 -0.03 0.03 -0.03 0.03 -0.04 -0.01 0.01 -0.01 39 1 0.00 0.04 0.07 0.00 -0.06 -0.10 0.00 -0.01 -0.01 40 1 0.03 0.06 -0.01 -0.04 -0.08 0.02 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3109.0507 3115.1353 3116.5008 Red. masses -- 1.1017 1.1021 1.1017 Frc consts -- 6.2746 6.3011 6.3045 IR Inten -- 42.6101 36.4447 30.5640 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 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.06 -0.01 -0.07 -0.05 -0.05 -0.03 -0.01 -0.01 -0.01 14 6 0.00 0.00 -0.01 0.03 -0.04 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.08 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 23 1 0.00 -0.01 0.00 0.01 0.03 0.00 0.01 0.02 0.00 24 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.07 0.05 -0.07 25 1 0.00 0.00 0.00 -0.06 0.01 0.03 0.18 -0.03 -0.08 26 1 0.00 0.01 0.00 -0.01 -0.03 0.01 0.10 0.24 -0.04 27 1 -0.02 -0.02 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 28 1 -0.06 -0.06 0.08 0.04 0.03 -0.05 0.01 0.01 -0.01 29 1 -0.05 -0.03 -0.03 0.14 0.08 0.09 0.02 0.01 0.02 30 1 -0.18 0.47 0.46 -0.13 0.28 0.28 -0.02 0.05 0.05 31 1 -0.36 -0.33 0.48 0.10 0.09 -0.16 0.02 0.01 -0.03 32 1 -0.13 -0.07 -0.09 0.57 0.25 0.28 0.10 0.04 0.05 33 1 0.03 -0.02 0.02 -0.23 0.23 -0.21 -0.02 0.02 -0.02 34 1 -0.01 0.02 0.02 -0.11 0.19 0.18 -0.02 0.03 0.03 35 1 -0.03 -0.03 0.04 0.04 0.02 -0.04 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.06 0.12 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 38 1 0.00 0.00 0.00 -0.05 0.06 -0.07 0.33 -0.37 0.49 39 1 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.03 0.30 0.45 40 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.11 -0.18 0.01 106 107 108 A A A Frequencies -- 3119.5819 3123.5884 3128.8194 Red. masses -- 1.1011 1.1005 1.1028 Frc consts -- 6.3137 6.3264 6.3607 IR Inten -- 42.7110 39.2813 32.5286 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 0.00 0.00 0.00 0.00 10 6 0.00 -0.07 0.05 -0.01 0.00 0.00 0.03 -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 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.01 -0.04 0.06 -0.02 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 6 0.00 -0.01 0.03 0.00 -0.01 0.00 0.02 0.08 0.01 17 1 0.00 0.02 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.04 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 24 1 -0.39 0.31 -0.42 0.01 -0.01 0.01 -0.12 0.10 -0.14 25 1 0.18 -0.04 -0.07 0.08 -0.01 -0.04 -0.27 0.04 0.13 26 1 0.26 0.59 -0.11 0.01 0.03 0.00 -0.02 -0.06 0.01 27 1 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.07 0.04 0.04 0.00 0.00 0.00 30 1 0.01 -0.02 -0.02 -0.06 0.13 0.14 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.07 0.06 -0.10 0.00 0.00 0.00 32 1 -0.02 -0.01 -0.01 0.34 0.16 0.17 0.01 0.00 0.01 33 1 -0.02 0.02 -0.02 0.44 -0.44 0.40 0.04 -0.04 0.04 34 1 0.01 -0.02 -0.01 0.16 -0.27 -0.26 0.02 -0.04 -0.04 35 1 0.02 0.02 -0.03 -0.09 -0.06 0.10 0.00 0.00 0.00 36 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.09 37 1 0.01 0.03 -0.01 0.00 0.01 0.00 -0.06 -0.10 0.01 38 1 -0.11 0.12 -0.16 -0.02 0.02 -0.04 0.11 -0.10 0.17 39 1 0.01 -0.11 -0.16 0.00 0.00 0.00 0.02 -0.22 -0.38 40 1 0.04 0.07 -0.01 0.03 0.05 -0.01 -0.37 -0.65 0.11 109 110 111 A A A Frequencies -- 3135.7102 3184.0513 3199.2739 Red. masses -- 1.1012 1.0857 1.0916 Frc consts -- 6.3795 6.4849 6.5826 IR Inten -- 22.8355 2.8900 19.4292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.02 0.02 -0.06 4 6 0.00 0.00 0.00 -0.03 -0.06 0.01 0.02 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.03 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 -0.08 0.01 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 -0.01 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 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 -0.01 -0.07 -0.09 -0.02 -0.12 -0.16 18 1 0.00 0.00 0.00 -0.19 -0.16 0.55 -0.23 -0.19 0.67 19 1 0.00 0.00 0.00 0.33 0.66 -0.09 -0.20 -0.40 0.05 20 1 0.00 0.00 0.00 -0.03 -0.16 -0.21 0.05 0.28 0.37 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.26 -0.22 0.30 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.69 -0.09 -0.33 0.01 0.00 0.00 0.01 0.00 0.00 26 1 0.04 0.14 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.04 0.04 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 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 -0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.13 -0.22 0.04 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3211.5175 3230.6152 3855.1328 Red. masses -- 1.0954 1.0908 1.0652 Frc consts -- 6.6565 6.7073 9.3270 IR Inten -- 14.4195 9.9777 86.3191 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 -0.01 -0.01 -0.01 -0.05 -0.07 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.06 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 -0.03 -0.05 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 0.00 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 0.02 0.09 0.12 0.11 0.59 0.75 0.00 0.00 0.00 18 1 0.06 0.05 -0.18 -0.08 -0.07 0.23 0.00 0.00 0.00 19 1 0.21 0.42 -0.06 -0.03 -0.07 0.01 0.00 0.00 0.00 20 1 0.09 0.50 0.67 -0.01 -0.04 -0.05 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.84 -0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 -- 3037.523234112.668005293.40689 X 0.99834 -0.05756 0.00229 Y 0.05756 0.99834 0.00192 Z -0.00239 -0.00178 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02851 0.02106 0.01636 Rotational constants (GHZ): 0.59415 0.43882 0.34094 Zero-point vibrational energy 945463.1 (Joules/Mol) 225.97109 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.58 71.56 90.07 100.78 144.59 (Kelvin) 148.20 196.52 272.30 308.54 325.22 338.73 352.05 367.08 394.26 428.40 446.78 467.04 491.21 509.47 531.08 573.18 649.10 660.58 693.85 741.50 776.94 787.25 837.70 868.82 990.38 1076.84 1108.46 1125.51 1130.62 1174.85 1208.66 1248.16 1249.98 1279.46 1311.48 1360.60 1372.31 1404.23 1406.85 1446.97 1468.21 1475.41 1510.05 1533.39 1553.23 1587.45 1615.58 1617.16 1656.08 1683.03 1693.12 1705.00 1719.81 1744.71 1764.38 1841.68 1844.90 1862.59 1900.90 1912.78 1948.64 1966.20 1967.31 1984.76 1998.89 2010.42 2048.05 2051.74 2053.43 2056.21 2143.97 2153.31 2160.03 2170.69 2173.20 2177.19 2181.50 2186.41 2189.07 2193.57 2199.39 2200.43 2215.25 2347.27 2399.83 4328.40 4337.65 4361.95 4363.59 4372.85 4376.92 4387.07 4390.81 4395.29 4415.55 4417.11 4466.24 4473.23 4481.98 4483.94 4488.38 4494.14 4501.67 4511.58 4581.13 4603.04 4620.65 4648.13 5546.67 Zero-point correction= 0.360108 (Hartree/Particle) Thermal correction to Energy= 0.377828 Thermal correction to Enthalpy= 0.378772 Thermal correction to Gibbs Free Energy= 0.315105 Sum of electronic and zero-point Energies= -660.952096 Sum of electronic and thermal Energies= -660.934376 Sum of electronic and thermal Enthalpies= -660.933432 Sum of electronic and thermal Free Energies= -660.997099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 237.090 68.673 133.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.071 Rotational 0.889 2.981 32.558 Vibrational 235.313 62.711 59.369 Vibration 1 0.594 1.984 5.810 Vibration 2 0.595 1.978 4.828 Vibration 3 0.597 1.972 4.373 Vibration 4 0.598 1.968 4.152 Vibration 5 0.604 1.949 3.445 Vibration 6 0.605 1.947 3.397 Vibration 7 0.614 1.917 2.851 Vibration 8 0.633 1.855 2.235 Vibration 9 0.644 1.819 2.006 Vibration 10 0.650 1.801 1.910 Vibration 11 0.655 1.787 1.837 Vibration 12 0.660 1.772 1.769 Vibration 13 0.666 1.754 1.695 Vibration 14 0.676 1.721 1.571 Vibration 15 0.691 1.678 1.430 Vibration 16 0.699 1.654 1.360 Vibration 17 0.709 1.626 1.287 Vibration 18 0.721 1.593 1.206 Vibration 19 0.730 1.567 1.148 Vibration 20 0.741 1.536 1.083 Vibration 21 0.765 1.474 0.969 Vibration 22 0.810 1.358 0.792 Vibration 23 0.817 1.341 0.769 Vibration 24 0.838 1.289 0.704 Vibration 25 0.870 1.216 0.621 Vibration 26 0.895 1.162 0.565 Vibration 27 0.902 1.146 0.550 Vibration 28 0.939 1.070 0.481 Vibration 29 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115373-144 -144.937896 -333.731839 Total V=0 0.501044D+21 20.699876 47.663226 Vib (Bot) 0.308630-159 -159.510562 -367.286641 Vib (Bot) 1 0.683510D+01 0.834745 1.922071 Vib (Bot) 2 0.415643D+01 0.618720 1.424656 Vib (Bot) 3 0.329766D+01 0.518206 1.193214 Vib (Bot) 4 0.294439D+01 0.468996 1.079903 Vib (Bot) 5 0.204202D+01 0.310061 0.713941 Vib (Bot) 6 0.199125D+01 0.299126 0.688763 Vib (Bot) 7 0.149003D+01 0.173196 0.398799 Vib (Bot) 8 0.105779D+01 0.024399 0.056180 Vib (Bot) 9 0.924524D+00 -0.034082 -0.078476 Vib (Bot) 10 0.872857D+00 -0.059057 -0.135983 Vib (Bot) 11 0.834573D+00 -0.078536 -0.180835 Vib (Bot) 12 0.799629D+00 -0.097112 -0.223608 Vib (Bot) 13 0.763095D+00 -0.117421 -0.270373 Vib (Bot) 14 0.703815D+00 -0.152541 -0.351239 Vib (Bot) 15 0.639515D+00 -0.194149 -0.447045 Vib (Bot) 16 0.608758D+00 -0.215556 -0.496335 Vib (Bot) 17 0.577504D+00 -0.238445 -0.549039 Vib (Bot) 18 0.543397D+00 -0.264882 -0.609914 Vib (Bot) 19 0.519644D+00 -0.284294 -0.654611 Vib (Bot) 20 0.493518D+00 -0.306697 -0.706196 Vib (Bot) 21 0.447929D+00 -0.348791 -0.803121 Vib (Bot) 22 0.379763D+00 -0.420487 -0.968208 Vib (Bot) 23 0.370727D+00 -0.430946 -0.992289 Vib (Bot) 24 0.346136D+00 -0.460753 -1.060924 Vib (Bot) 25 0.314527D+00 -0.502342 -1.156685 Vib (Bot) 26 0.293395D+00 -0.532547 -1.226236 Vib (Bot) 27 0.287590D+00 -0.541226 -1.246219 Vib (Bot) 28 0.261138D+00 -0.583130 -1.342707 Vib (Bot) 29 0.246291D+00 -0.608552 -1.401243 Vib (V=0) 0.134033D+07 6.127210 14.108423 Vib (V=0) 1 0.735336D+01 0.866486 1.995158 Vib (V=0) 2 0.468639D+01 0.670839 1.544663 Vib (V=0) 3 0.383535D+01 0.583805 1.344262 Vib (V=0) 4 0.348655D+01 0.542395 1.248911 Vib (V=0) 5 0.260235D+01 0.415365 0.956413 Vib (V=0) 6 0.255307D+01 0.407062 0.937295 Vib (V=0) 7 0.207169D+01 0.316324 0.728363 Vib (V=0) 8 0.167001D+01 0.222718 0.512827 Vib (V=0) 9 0.155107D+01 0.190631 0.438944 Vib (V=0) 10 0.150592D+01 0.177803 0.409406 Vib (V=0) 11 0.147289D+01 0.168170 0.387226 Vib (V=0) 12 0.144308D+01 0.159291 0.366782 Vib (V=0) 13 0.141231D+01 0.149931 0.345228 Vib (V=0) 14 0.136334D+01 0.134604 0.309938 Vib (V=0) 15 0.131178D+01 0.117860 0.271382 Vib (V=0) 16 0.128777D+01 0.109839 0.252914 Vib (V=0) 17 0.126388D+01 0.101706 0.234186 Vib (V=0) 18 0.123843D+01 0.092872 0.213845 Vib (V=0) 19 0.122113D+01 0.086762 0.199777 Vib (V=0) 20 0.120254D+01 0.080099 0.184434 Vib (V=0) 21 0.117130D+01 0.068667 0.158112 Vib (V=0) 22 0.112787D+01 0.052259 0.120330 Vib (V=0) 23 0.112245D+01 0.050165 0.115510 Vib (V=0) 24 0.110812D+01 0.044587 0.102665 Vib (V=0) 25 0.109070D+01 0.037706 0.086820 Vib (V=0) 26 0.107972D+01 0.033313 0.076706 Vib (V=0) 27 0.107681D+01 0.032139 0.074002 Vib (V=0) 28 0.106409D+01 0.026977 0.062116 Vib (V=0) 29 0.105737D+01 0.024226 0.055783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128419D+09 8.108630 18.670811 Rotational 0.291096D+07 6.464036 14.883992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000522 0.000001776 -0.000001286 2 6 0.000001238 -0.000002745 -0.000000403 3 6 0.000005345 -0.000001317 -0.000000386 4 6 0.000001737 -0.000002788 0.000001911 5 6 -0.000000733 -0.000004658 0.000002421 6 6 0.000001108 -0.000007929 0.000000305 7 8 -0.000003716 0.000000264 0.000003896 8 6 -0.000003863 0.000003027 -0.000001446 9 6 -0.000006990 -0.000000676 0.000003762 10 6 0.000001445 0.000005151 -0.000003271 11 6 -0.000001177 0.000002311 -0.000002490 12 6 -0.000003296 -0.000006454 0.000001078 13 6 0.000002212 -0.000004734 0.000000468 14 6 0.000001664 0.000006173 -0.000000882 15 6 -0.000004891 0.000002909 0.000000296 16 6 -0.000004859 0.000003973 -0.000000115 17 1 0.000002747 0.000001206 -0.000002076 18 1 0.000005202 -0.000002114 -0.000000938 19 1 0.000003843 -0.000006115 0.000002079 20 1 -0.000000198 -0.000005740 0.000003877 21 1 -0.000004132 -0.000001878 0.000002263 22 1 0.000002032 0.000004881 0.000002474 23 1 -0.000000402 -0.000001497 -0.000002627 24 1 0.000002421 0.000004848 -0.000002409 25 1 -0.000000057 0.000003630 -0.000002567 26 1 -0.000000873 0.000005067 -0.000004663 27 1 0.000010097 -0.000002666 -0.000001263 28 1 -0.000000322 -0.000002664 0.000003171 29 1 0.000000637 -0.000001958 0.000001944 30 1 0.000003023 -0.000005737 0.000002639 31 1 0.000004325 -0.000004136 0.000000858 32 1 0.000003656 -0.000003364 0.000000202 33 1 0.000002921 0.000002639 -0.000001456 34 1 0.000001439 0.000001500 -0.000001536 35 1 0.000001292 0.000001963 -0.000003459 36 1 -0.000005577 0.000001124 0.000003667 37 1 -0.000004847 0.000004798 -0.000002320 38 1 -0.000004195 0.000004063 0.000000053 39 1 -0.000004240 0.000003835 -0.000000931 40 1 -0.000004541 0.000004030 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010097 RMS 0.000003330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004143 RMS 0.000001053 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 --- 0.00114 0.00148 0.00208 0.00235 0.00335 Eigenvalues --- 0.00352 0.00427 0.00460 0.00647 0.01147 Eigenvalues --- 0.01462 0.01725 0.01816 0.02142 0.02284 Eigenvalues --- 0.02439 0.02682 0.02864 0.03364 0.03462 Eigenvalues --- 0.03706 0.03707 0.03956 0.03985 0.04094 Eigenvalues --- 0.04257 0.04528 0.04560 0.04583 0.04656 Eigenvalues --- 0.04691 0.04697 0.04728 0.04818 0.04923 Eigenvalues --- 0.05008 0.05662 0.06016 0.06358 0.07427 Eigenvalues --- 0.07553 0.07746 0.10844 0.10875 0.11346 Eigenvalues --- 0.11559 0.12077 0.12185 0.12258 0.12321 Eigenvalues --- 0.12335 0.12342 0.12592 0.13252 0.13983 Eigenvalues --- 0.14095 0.14380 0.14664 0.14844 0.16026 Eigenvalues --- 0.16109 0.16579 0.16867 0.17856 0.18560 Eigenvalues --- 0.18687 0.18978 0.19407 0.20222 0.21467 Eigenvalues --- 0.21844 0.22310 0.22528 0.25140 0.26282 Eigenvalues --- 0.26655 0.27431 0.28001 0.28555 0.29541 Eigenvalues --- 0.30014 0.30806 0.31888 0.32258 0.32516 Eigenvalues --- 0.32732 0.33023 0.33156 0.33387 0.33518 Eigenvalues --- 0.33579 0.33659 0.33733 0.33787 0.33892 Eigenvalues --- 0.33977 0.34100 0.34263 0.34538 0.34689 Eigenvalues --- 0.34722 0.34900 0.35028 0.36024 0.36185 Eigenvalues --- 0.36363 0.38071 0.42883 0.44759 0.46275 Eigenvalues --- 0.47884 0.51479 0.51849 0.577161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 30.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00188128 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000184 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 2.65762 0.00000 0.00000 0.00000 0.00000 2.65762 R2 2.67607 0.00000 0.00000 0.00002 0.00002 2.67609 R3 2.92648 0.00000 0.00000 0.00003 0.00003 2.92651 R4 2.63445 0.00000 0.00000 0.00000 0.00000 2.63445 R5 2.04618 0.00000 0.00000 0.00000 0.00000 2.04617 R6 2.63295 0.00000 0.00000 0.00000 0.00000 2.63295 R7 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R8 2.62521 0.00000 0.00000 0.00000 0.00000 2.62521 R9 2.05230 0.00000 0.00000 0.00000 0.00000 2.05230 R10 2.64409 0.00000 0.00000 0.00001 0.00001 2.64410 R11 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R12 2.59530 0.00000 0.00000 -0.00002 -0.00002 2.59528 R13 1.82026 0.00000 0.00000 -0.00001 -0.00001 1.82025 R14 2.96163 0.00000 0.00000 -0.00002 -0.00002 2.96161 R15 2.91776 0.00000 0.00000 -0.00003 -0.00003 2.91774 R16 2.95585 0.00000 0.00000 0.00001 0.00001 2.95586 R17 2.93939 0.00000 0.00000 -0.00001 -0.00001 2.93938 R18 2.07718 0.00000 0.00000 -0.00003 -0.00003 2.07716 R19 2.07374 0.00000 0.00000 0.00001 0.00001 2.07375 R20 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R21 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R22 2.06870 0.00000 0.00000 0.00000 0.00000 2.06871 R23 2.91903 0.00000 0.00000 0.00001 0.00001 2.91904 R24 2.90614 0.00000 0.00000 0.00000 0.00000 2.90614 R25 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R26 2.89439 0.00000 0.00000 -0.00001 -0.00001 2.89437 R27 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 R28 2.07249 0.00000 0.00000 0.00003 0.00003 2.07252 R29 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R30 2.07123 0.00000 0.00000 0.00001 0.00001 2.07124 R31 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R32 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 R33 2.06880 0.00000 0.00000 -0.00003 -0.00003 2.06877 R34 2.07344 0.00000 0.00000 0.00001 0.00001 2.07345 R35 2.89610 0.00000 0.00000 0.00000 0.00000 2.89610 R36 2.07187 0.00000 0.00000 0.00001 0.00001 2.07188 R37 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R38 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R39 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 R40 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 A1 2.02127 0.00000 0.00000 -0.00001 -0.00001 2.02126 A2 2.11703 0.00000 0.00000 -0.00004 -0.00004 2.11699 A3 2.14466 0.00000 0.00000 0.00005 0.00005 2.14471 A4 2.14891 0.00000 0.00000 0.00002 0.00002 2.14892 A5 2.07866 0.00000 0.00000 -0.00001 -0.00001 2.07866 A6 2.05561 0.00000 0.00000 -0.00001 -0.00001 2.05560 A7 2.08597 0.00000 0.00000 -0.00001 -0.00001 2.08596 A8 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A9 2.10687 0.00000 0.00000 0.00001 0.00001 2.10687 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10776 0.00000 0.00000 0.00001 0.00001 2.10777 A12 2.09315 0.00000 0.00000 0.00000 0.00000 2.09314 A13 2.10764 0.00000 0.00000 0.00002 0.00002 2.10766 A14 2.12263 0.00000 0.00000 -0.00001 -0.00001 2.12262 A15 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05289 A16 2.12026 0.00000 0.00000 -0.00002 -0.00002 2.12024 A17 2.17082 0.00000 0.00000 0.00005 0.00005 2.17087 A18 1.99211 0.00000 0.00000 -0.00003 -0.00003 1.99207 A19 1.91696 0.00000 0.00000 0.00002 0.00002 1.91699 A20 1.95886 0.00000 0.00000 -0.00005 -0.00005 1.95881 A21 1.94790 0.00000 0.00000 -0.00001 -0.00001 1.94789 A22 1.92872 0.00000 0.00000 -0.00004 -0.00004 1.92869 A23 1.85918 0.00000 0.00000 0.00012 0.00012 1.85930 A24 1.88378 0.00000 0.00000 -0.00006 -0.00006 1.88372 A25 1.88179 0.00000 0.00000 0.00006 0.00006 1.88184 A26 2.03614 0.00000 0.00000 0.00010 0.00010 2.03624 A27 1.93320 0.00000 0.00000 -0.00017 -0.00017 1.93303 A28 1.86110 0.00000 0.00000 0.00016 0.00016 1.86126 A29 1.89648 0.00000 0.00000 -0.00009 -0.00009 1.89639 A30 1.91527 0.00000 0.00000 0.00000 0.00000 1.91526 A31 1.80769 0.00000 0.00000 0.00000 0.00000 1.80769 A32 1.95426 0.00000 0.00000 -0.00002 -0.00002 1.95424 A33 1.96352 0.00000 0.00000 -0.00001 -0.00001 1.96351 A34 1.90641 0.00000 0.00000 0.00001 0.00001 1.90642 A35 1.88025 0.00000 0.00000 -0.00001 -0.00001 1.88024 A36 1.87953 0.00000 0.00000 0.00003 0.00003 1.87956 A37 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A38 1.93232 0.00000 0.00000 -0.00019 -0.00019 1.93213 A39 1.94120 0.00000 0.00000 0.00013 0.00013 1.94133 A40 1.88494 0.00000 0.00000 0.00002 0.00002 1.88496 A41 1.95287 0.00000 0.00000 -0.00003 -0.00003 1.95284 A42 1.86496 0.00000 0.00000 0.00000 0.00000 1.86496 A43 1.88396 0.00000 0.00000 0.00007 0.00007 1.88404 A44 2.00758 0.00000 0.00000 0.00007 0.00007 2.00765 A45 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A46 1.89261 0.00000 0.00000 -0.00010 -0.00010 1.89251 A47 1.91068 0.00000 0.00000 -0.00001 -0.00001 1.91067 A48 1.89801 0.00000 0.00000 0.00002 0.00002 1.89803 A49 1.85108 0.00000 0.00000 0.00001 0.00001 1.85109 A50 1.93346 0.00000 0.00000 -0.00001 -0.00001 1.93345 A51 1.93830 0.00000 0.00000 0.00003 0.00003 1.93833 A52 1.95842 0.00000 0.00000 -0.00001 -0.00001 1.95841 A53 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87679 A54 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A55 1.88030 0.00000 0.00000 0.00000 0.00000 1.88030 A56 1.95313 0.00000 0.00000 -0.00005 -0.00005 1.95308 A57 1.94256 0.00000 0.00000 0.00009 0.00009 1.94264 A58 1.93378 0.00000 0.00000 -0.00004 -0.00004 1.93374 A59 1.87526 0.00000 0.00000 0.00001 0.00001 1.87527 A60 1.87963 0.00000 0.00000 0.00000 0.00000 1.87963 A61 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 A62 2.02754 0.00000 0.00000 0.00003 0.00003 2.02757 A63 1.91791 0.00000 0.00000 -0.00004 -0.00004 1.91787 A64 1.87711 0.00000 0.00000 0.00002 0.00002 1.87713 A65 1.87999 0.00000 0.00000 0.00000 0.00000 1.87998 A66 1.90890 0.00000 0.00000 0.00000 0.00000 1.90889 A67 1.84398 0.00000 0.00000 0.00000 0.00000 1.84398 A68 1.92191 0.00000 0.00000 0.00000 0.00000 1.92190 A69 1.95814 0.00000 0.00000 0.00001 0.00001 1.95815 A70 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A71 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87192 A72 1.88117 0.00000 0.00000 -0.00001 -0.00001 1.88116 A73 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 D1 -0.00717 0.00000 0.00000 0.00008 0.00008 -0.00709 D2 3.13673 0.00000 0.00000 0.00005 0.00005 3.13678 D3 3.11235 0.00000 0.00000 0.00009 0.00009 3.11244 D4 -0.02694 0.00000 0.00000 0.00007 0.00007 -0.02687 D5 0.01007 0.00000 0.00000 -0.00012 -0.00012 0.00995 D6 -3.13170 0.00000 0.00000 -0.00015 -0.00015 -3.13185 D7 -3.10906 0.00000 0.00000 -0.00013 -0.00013 -3.10919 D8 0.03235 0.00000 0.00000 -0.00016 -0.00016 0.03219 D9 2.13034 0.00000 0.00000 0.00049 0.00049 2.13083 D10 0.04473 0.00000 0.00000 0.00038 0.00038 0.04511 D11 -2.04914 0.00000 0.00000 0.00035 0.00035 -2.04879 D12 -1.03492 0.00000 0.00000 0.00050 0.00050 -1.03442 D13 -3.12053 0.00000 0.00000 0.00040 0.00040 -3.12013 D14 1.06879 0.00000 0.00000 0.00036 0.00036 1.06915 D15 -0.00150 0.00000 0.00000 0.00001 0.00001 -0.00149 D16 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14063 D17 3.13781 0.00000 0.00000 0.00003 0.00003 3.13785 D18 -0.00131 0.00000 0.00000 0.00002 0.00002 -0.00129 D19 0.00757 0.00000 0.00000 -0.00006 -0.00006 0.00751 D20 -3.13896 0.00000 0.00000 -0.00003 -0.00003 -3.13899 D21 -3.13652 0.00000 0.00000 -0.00005 -0.00005 -3.13656 D22 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00012 D23 -0.00468 0.00000 0.00000 0.00002 0.00002 -0.00466 D24 3.13310 0.00000 0.00000 0.00006 0.00006 3.13316 D25 -3.14137 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D26 -0.00359 0.00000 0.00000 0.00003 0.00003 -0.00356 D27 -0.00446 0.00000 0.00000 0.00007 0.00007 -0.00439 D28 3.13729 0.00000 0.00000 0.00010 0.00010 3.13739 D29 3.14079 0.00000 0.00000 0.00004 0.00004 3.14083 D30 -0.00064 0.00000 0.00000 0.00006 0.00006 -0.00058 D31 0.12306 0.00000 0.00000 -0.00047 -0.00047 0.12259 D32 -3.01870 0.00000 0.00000 -0.00050 -0.00050 -3.01920 D33 -0.90813 0.00000 0.00000 -0.00018 -0.00018 -0.90831 D34 1.27317 0.00000 0.00000 -0.00037 -0.00037 1.27281 D35 -3.05458 0.00000 0.00000 -0.00037 -0.00037 -3.05495 D36 1.22862 0.00000 0.00000 -0.00015 -0.00015 1.22847 D37 -2.87327 0.00000 0.00000 -0.00034 -0.00034 -2.87361 D38 -0.91784 0.00000 0.00000 -0.00034 -0.00034 -0.91818 D39 -3.03763 0.00000 0.00000 -0.00006 -0.00006 -3.03769 D40 -0.85633 0.00000 0.00000 -0.00025 -0.00025 -0.85658 D41 1.09909 0.00000 0.00000 -0.00024 -0.00024 1.09885 D42 1.08925 0.00000 0.00000 -0.00062 -0.00062 1.08864 D43 -1.03140 0.00000 0.00000 -0.00059 -0.00059 -1.03199 D44 -3.11365 0.00000 0.00000 -0.00058 -0.00058 -3.11423 D45 -1.05438 0.00000 0.00000 -0.00062 -0.00062 -1.05500 D46 3.10815 0.00000 0.00000 -0.00059 -0.00059 3.10756 D47 1.02591 0.00000 0.00000 -0.00059 -0.00059 1.02532 D48 -3.07265 0.00000 0.00000 -0.00064 -0.00064 -3.07329 D49 1.08988 0.00000 0.00000 -0.00060 -0.00060 1.08928 D50 -0.99237 0.00000 0.00000 -0.00060 -0.00060 -0.99297 D51 1.04221 0.00000 0.00000 0.00040 0.00040 1.04262 D52 -1.09702 0.00000 0.00000 0.00042 0.00042 -1.09660 D53 -3.09613 0.00000 0.00000 0.00044 0.00044 -3.09569 D54 -3.09298 0.00000 0.00000 0.00027 0.00027 -3.09271 D55 1.05097 0.00000 0.00000 0.00029 0.00029 1.05126 D56 -0.94814 0.00000 0.00000 0.00031 0.00031 -0.94783 D57 -1.09094 0.00000 0.00000 0.00041 0.00041 -1.09053 D58 3.05301 0.00000 0.00000 0.00043 0.00043 3.05344 D59 1.05391 0.00000 0.00000 0.00044 0.00044 1.05435 D60 2.13781 0.00000 0.00000 0.00245 0.00245 2.14026 D61 -1.96264 0.00000 0.00000 0.00237 0.00237 -1.96027 D62 0.10160 0.00000 0.00000 0.00255 0.00255 0.10415 D63 -0.06193 0.00000 0.00000 0.00268 0.00268 -0.05925 D64 2.12080 0.00000 0.00000 0.00260 0.00260 2.12341 D65 -2.09814 0.00000 0.00000 0.00278 0.00278 -2.09536 D66 -2.02721 0.00000 0.00000 0.00273 0.00273 -2.02448 D67 0.15553 0.00000 0.00000 0.00265 0.00265 0.15818 D68 2.21977 0.00000 0.00000 0.00283 0.00283 2.22259 D69 -3.00685 0.00000 0.00000 -0.00113 -0.00113 -3.00797 D70 1.12719 0.00000 0.00000 -0.00117 -0.00117 1.12603 D71 -0.87798 0.00000 0.00000 -0.00113 -0.00113 -0.87911 D72 1.10022 0.00000 0.00000 -0.00114 -0.00114 1.09908 D73 -1.04892 0.00000 0.00000 -0.00118 -0.00118 -1.05010 D74 -3.05409 0.00000 0.00000 -0.00114 -0.00114 -3.05523 D75 -0.95834 0.00000 0.00000 -0.00121 -0.00121 -0.95955 D76 -3.10748 0.00000 0.00000 -0.00125 -0.00125 -3.10873 D77 1.17053 0.00000 0.00000 -0.00121 -0.00121 1.16932 D78 3.05884 0.00000 0.00000 -0.00104 -0.00104 3.05779 D79 0.96030 0.00000 0.00000 -0.00109 -0.00109 0.95921 D80 -1.12629 0.00000 0.00000 -0.00111 -0.00111 -1.12739 D81 -1.05317 0.00000 0.00000 -0.00121 -0.00121 -1.05439 D82 3.13147 0.00000 0.00000 -0.00126 -0.00126 3.13021 D83 1.04489 0.00000 0.00000 -0.00127 -0.00127 1.04361 D84 0.99401 0.00000 0.00000 -0.00118 -0.00118 0.99282 D85 -1.10453 0.00000 0.00000 -0.00123 -0.00123 -1.10576 D86 3.09207 0.00000 0.00000 -0.00125 -0.00125 3.09082 D87 3.07331 0.00000 0.00000 -0.00027 -0.00027 3.07304 D88 0.98887 0.00000 0.00000 -0.00027 -0.00027 0.98861 D89 -1.11678 0.00000 0.00000 -0.00028 -0.00028 -1.11705 D90 -1.06779 0.00000 0.00000 -0.00022 -0.00022 -1.06802 D91 3.13096 0.00000 0.00000 -0.00022 -0.00022 3.13074 D92 1.02531 0.00000 0.00000 -0.00023 -0.00023 1.02508 D93 0.94736 0.00000 0.00000 -0.00021 -0.00021 0.94715 D94 -1.13707 0.00000 0.00000 -0.00020 -0.00020 -1.13728 D95 3.04046 0.00000 0.00000 -0.00021 -0.00021 3.04025 D96 -3.08704 0.00000 0.00000 0.00083 0.00083 -3.08621 D97 1.11260 0.00000 0.00000 0.00084 0.00084 1.11345 D98 -1.00116 0.00000 0.00000 0.00082 0.00082 -1.00034 D99 -0.92802 0.00000 0.00000 0.00079 0.00079 -0.92723 D100 -3.01156 0.00000 0.00000 0.00080 0.00080 -3.01076 D101 1.15786 0.00000 0.00000 0.00078 0.00078 1.15864 D102 1.06801 0.00000 0.00000 0.00079 0.00079 1.06880 D103 -1.01552 0.00000 0.00000 0.00080 0.00080 -1.01473 D104 -3.12929 0.00000 0.00000 0.00078 0.00078 -3.12851 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008423 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-6.728109D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4161 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5486 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0828 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(4,19) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3992 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3734 -DE/DX = 0.0 ! ! R13 R(7,21) 0.9632 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5672 -DE/DX = 0.0 ! ! R15 R(8,10) 1.544 -DE/DX = 0.0 ! ! R16 R(8,15) 1.5642 -DE/DX = 0.0 ! ! R17 R(9,11) 1.5555 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0992 -DE/DX = 0.0 ! ! R19 R(9,23) 1.0974 -DE/DX = 0.0 ! ! R20 R(10,24) 1.0936 -DE/DX = 0.0 ! ! R21 R(10,25) 1.0922 -DE/DX = 0.0 ! ! R22 R(10,26) 1.0947 -DE/DX = 0.0 ! ! R23 R(11,12) 1.5447 -DE/DX = 0.0 ! ! R24 R(11,14) 1.5379 -DE/DX = 0.0 ! ! R25 R(11,27) 1.0984 -DE/DX = 0.0 ! ! R26 R(12,13) 1.5316 -DE/DX = 0.0 ! ! R27 R(12,28) 1.1002 -DE/DX = 0.0 ! ! R28 R(12,29) 1.0967 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0948 -DE/DX = 0.0 ! ! R30 R(13,31) 1.096 -DE/DX = 0.0 ! ! R31 R(13,32) 1.0944 -DE/DX = 0.0 ! ! R32 R(14,33) 1.0941 -DE/DX = 0.0 ! ! R33 R(14,34) 1.0948 -DE/DX = 0.0 ! ! R34 R(14,35) 1.0972 -DE/DX = 0.0 ! ! R35 R(15,16) 1.5325 -DE/DX = 0.0 ! ! R36 R(15,36) 1.0964 -DE/DX = 0.0 ! ! R37 R(15,37) 1.0981 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0947 -DE/DX = 0.0 ! ! R39 R(16,39) 1.0941 -DE/DX = 0.0 ! ! R40 R(16,40) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8102 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.2968 -DE/DX = 0.0 ! ! A3 A(6,1,8) 122.8802 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1233 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.0986 -DE/DX = 0.0 ! ! A6 A(3,2,17) 117.778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5171 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.7683 -DE/DX = 0.0 ! ! A9 A(4,3,18) 120.7145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.7657 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.9285 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.759 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.6178 -DE/DX = 0.0 ! ! A15 A(6,5,20) 117.6229 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.482 -DE/DX = 0.0 ! ! A17 A(1,6,7) 124.3788 -DE/DX = 0.0 ! ! A18 A(5,6,7) 114.1392 -DE/DX = 0.0 ! ! A19 A(6,7,21) 109.834 -DE/DX = 0.0 ! ! A20 A(1,8,9) 112.2344 -DE/DX = 0.0 ! ! A21 A(1,8,10) 111.6067 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.5077 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.523 -DE/DX = 0.0 ! ! A24 A(9,8,15) 107.9326 -DE/DX = 0.0 ! ! A25 A(10,8,15) 107.8185 -DE/DX = 0.0 ! ! A26 A(8,9,11) 116.6625 -DE/DX = 0.0 ! ! A27 A(8,9,22) 110.7643 -DE/DX = 0.0 ! ! A28 A(8,9,23) 106.6332 -DE/DX = 0.0 ! ! A29 A(11,9,22) 108.6603 -DE/DX = 0.0 ! ! A30 A(11,9,23) 109.7367 -DE/DX = 0.0 ! ! A31 A(22,9,23) 103.5731 -DE/DX = 0.0 ! ! A32 A(8,10,24) 111.9708 -DE/DX = 0.0 ! ! A33 A(8,10,25) 112.5016 -DE/DX = 0.0 ! ! A34 A(8,10,26) 109.2292 -DE/DX = 0.0 ! ! A35 A(24,10,25) 107.7303 -DE/DX = 0.0 ! ! A36 A(24,10,26) 107.6891 -DE/DX = 0.0 ! ! A37 A(25,10,26) 107.5122 -DE/DX = 0.0 ! ! A38 A(9,11,12) 110.7137 -DE/DX = 0.0 ! ! A39 A(9,11,14) 111.2223 -DE/DX = 0.0 ! ! A40 A(9,11,27) 107.9993 -DE/DX = 0.0 ! ! A41 A(12,11,14) 111.8914 -DE/DX = 0.0 ! ! A42 A(12,11,27) 106.8545 -DE/DX = 0.0 ! ! A43 A(14,11,27) 107.9432 -DE/DX = 0.0 ! ! A44 A(11,12,13) 115.0259 -DE/DX = 0.0 ! ! A45 A(11,12,28) 108.7171 -DE/DX = 0.0 ! ! A46 A(11,12,29) 108.4383 -DE/DX = 0.0 ! ! A47 A(13,12,28) 109.474 -DE/DX = 0.0 ! ! A48 A(13,12,29) 108.748 -DE/DX = 0.0 ! ! A49 A(28,12,29) 106.0592 -DE/DX = 0.0 ! ! A50 A(12,13,30) 110.7791 -DE/DX = 0.0 ! ! A51 A(12,13,31) 111.0563 -DE/DX = 0.0 ! ! A52 A(12,13,32) 112.209 -DE/DX = 0.0 ! ! A53 A(30,13,31) 107.5327 -DE/DX = 0.0 ! ! A54 A(30,13,32) 107.3213 -DE/DX = 0.0 ! ! A55 A(31,13,32) 107.7334 -DE/DX = 0.0 ! ! A56 A(11,14,33) 111.9063 -DE/DX = 0.0 ! ! A57 A(11,14,34) 111.3003 -DE/DX = 0.0 ! ! A58 A(11,14,35) 110.7972 -DE/DX = 0.0 ! ! A59 A(33,14,34) 107.4444 -DE/DX = 0.0 ! ! A60 A(33,14,35) 107.6951 -DE/DX = 0.0 ! ! A61 A(34,14,35) 107.4942 -DE/DX = 0.0 ! ! A62 A(8,15,16) 116.1696 -DE/DX = 0.0 ! ! A63 A(8,15,36) 109.8883 -DE/DX = 0.0 ! ! A64 A(8,15,37) 107.5504 -DE/DX = 0.0 ! ! A65 A(16,15,36) 107.7154 -DE/DX = 0.0 ! ! A66 A(16,15,37) 109.3717 -DE/DX = 0.0 ! ! A67 A(36,15,37) 105.6523 -DE/DX = 0.0 ! ! A68 A(15,16,38) 110.1172 -DE/DX = 0.0 ! ! A69 A(15,16,39) 112.1933 -DE/DX = 0.0 ! ! A70 A(15,16,40) 111.3707 -DE/DX = 0.0 ! ! A71 A(38,16,39) 107.2533 -DE/DX = 0.0 ! ! A72 A(38,16,40) 107.7833 -DE/DX = 0.0 ! ! A73 A(39,16,40) 107.9305 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4108 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.7213 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.3245 -DE/DX = 0.0 ! ! D4 D(8,1,2,17) -1.5434 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.577 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4331 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.1362 -DE/DX = 0.0 ! ! D8 D(8,1,6,7) 1.8538 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 122.0594 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 2.5626 -DE/DX = 0.0 ! ! D11 D(2,1,8,15) -117.4071 -DE/DX = 0.0 ! ! D12 D(6,1,8,9) -59.2964 -DE/DX = 0.0 ! ! D13 D(6,1,8,10) -178.7931 -DE/DX = 0.0 ! ! D14 D(6,1,8,15) 61.2371 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0861 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -179.9444 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 179.7835 -DE/DX = 0.0 ! ! D18 D(17,2,3,18) -0.0749 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.4338 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) -179.8494 -DE/DX = 0.0 ! ! D21 D(18,3,4,5) -179.7092 -DE/DX = 0.0 ! ! D22 D(18,3,4,19) 0.0076 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2679 -DE/DX = 0.0 ! ! D24 D(3,4,5,20) 179.5136 -DE/DX = 0.0 ! ! D25 D(19,4,5,6) -179.9871 -DE/DX = 0.0 ! ! D26 D(19,4,5,20) -0.2056 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.2558 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 179.7532 -DE/DX = 0.0 ! ! D29 D(20,5,6,1) 179.9541 -DE/DX = 0.0 ! ! D30 D(20,5,6,7) -0.0368 -DE/DX = 0.0 ! ! D31 D(1,6,7,21) 7.0507 -DE/DX = 0.0 ! ! D32 D(5,6,7,21) -172.9587 -DE/DX = 0.0 ! ! D33 D(1,8,9,11) -52.0318 -DE/DX = 0.0 ! ! D34 D(1,8,9,22) 72.9475 -DE/DX = 0.0 ! ! D35 D(1,8,9,23) -175.0148 -DE/DX = 0.0 ! ! D36 D(10,8,9,11) 70.3947 -DE/DX = 0.0 ! ! D37 D(10,8,9,22) -164.626 -DE/DX = 0.0 ! ! D38 D(10,8,9,23) -52.5883 -DE/DX = 0.0 ! ! D39 D(15,8,9,11) -174.0436 -DE/DX = 0.0 ! ! D40 D(15,8,9,22) -49.0643 -DE/DX = 0.0 ! ! D41 D(15,8,9,23) 62.9734 -DE/DX = 0.0 ! ! D42 D(1,8,10,24) 62.4097 -DE/DX = 0.0 ! ! D43 D(1,8,10,25) -59.0949 -DE/DX = 0.0 ! ! D44 D(1,8,10,26) -178.3989 -DE/DX = 0.0 ! ! D45 D(9,8,10,24) -60.4113 -DE/DX = 0.0 ! ! D46 D(9,8,10,25) 178.084 -DE/DX = 0.0 ! ! D47 D(9,8,10,26) 58.7801 -DE/DX = 0.0 ! ! D48 D(15,8,10,24) -176.0499 -DE/DX = 0.0 ! ! D49 D(15,8,10,25) 62.4455 -DE/DX = 0.0 ! ! D50 D(15,8,10,26) -56.8585 -DE/DX = 0.0 ! ! D51 D(1,8,15,16) 59.7145 -DE/DX = 0.0 ! ! D52 D(1,8,15,36) -62.8548 -DE/DX = 0.0 ! ! D53 D(1,8,15,37) -177.3949 -DE/DX = 0.0 ! ! D54 D(9,8,15,16) -177.2147 -DE/DX = 0.0 ! ! D55 D(9,8,15,36) 60.216 -DE/DX = 0.0 ! ! D56 D(9,8,15,37) -54.3242 -DE/DX = 0.0 ! ! D57 D(10,8,15,16) -62.5062 -DE/DX = 0.0 ! ! D58 D(10,8,15,36) 174.9245 -DE/DX = 0.0 ! ! D59 D(10,8,15,37) 60.3843 -DE/DX = 0.0 ! ! D60 D(8,9,11,12) 122.4874 -DE/DX = 0.0 ! ! D61 D(8,9,11,14) -112.451 -DE/DX = 0.0 ! ! D62 D(8,9,11,27) 5.8213 -DE/DX = 0.0 ! ! D63 D(22,9,11,12) -3.5485 -DE/DX = 0.0 ! ! D64 D(22,9,11,14) 121.5131 -DE/DX = 0.0 ! ! D65 D(22,9,11,27) -120.2146 -DE/DX = 0.0 ! ! D66 D(23,9,11,12) -116.1505 -DE/DX = 0.0 ! ! D67 D(23,9,11,14) 8.9111 -DE/DX = 0.0 ! ! D68 D(23,9,11,27) 127.1834 -DE/DX = 0.0 ! ! D69 D(9,11,12,13) -172.2796 -DE/DX = 0.0 ! ! D70 D(9,11,12,28) 64.5835 -DE/DX = 0.0 ! ! D71 D(9,11,12,29) -50.3044 -DE/DX = 0.0 ! ! D72 D(14,11,12,13) 63.0382 -DE/DX = 0.0 ! ! D73 D(14,11,12,28) -60.0988 -DE/DX = 0.0 ! ! D74 D(14,11,12,29) -174.9866 -DE/DX = 0.0 ! ! D75 D(27,11,12,13) -54.9087 -DE/DX = 0.0 ! ! D76 D(27,11,12,28) -178.0457 -DE/DX = 0.0 ! ! D77 D(27,11,12,29) 67.0665 -DE/DX = 0.0 ! ! D78 D(9,11,14,33) 175.2585 -DE/DX = 0.0 ! ! D79 D(9,11,14,34) 55.021 -DE/DX = 0.0 ! ! D80 D(9,11,14,35) -64.5315 -DE/DX = 0.0 ! ! D81 D(12,11,14,33) -60.3424 -DE/DX = 0.0 ! ! D82 D(12,11,14,34) 179.4201 -DE/DX = 0.0 ! ! D83 D(12,11,14,35) 59.8676 -DE/DX = 0.0 ! ! D84 D(27,11,14,33) 56.9524 -DE/DX = 0.0 ! ! D85 D(27,11,14,34) -63.2851 -DE/DX = 0.0 ! ! D86 D(27,11,14,35) 177.1624 -DE/DX = 0.0 ! ! D87 D(11,12,13,30) 176.0874 -DE/DX = 0.0 ! ! D88 D(11,12,13,31) 56.6584 -DE/DX = 0.0 ! ! D89 D(11,12,13,32) -63.9867 -DE/DX = 0.0 ! ! D90 D(28,12,13,30) -61.1801 -DE/DX = 0.0 ! ! D91 D(28,12,13,31) 179.3909 -DE/DX = 0.0 ! ! D92 D(28,12,13,32) 58.7458 -DE/DX = 0.0 ! ! D93 D(29,12,13,30) 54.2796 -DE/DX = 0.0 ! ! D94 D(29,12,13,31) -65.1494 -DE/DX = 0.0 ! ! D95 D(29,12,13,32) 174.2055 -DE/DX = 0.0 ! ! D96 D(8,15,16,38) -176.8744 -DE/DX = 0.0 ! ! D97 D(8,15,16,39) 63.7476 -DE/DX = 0.0 ! ! D98 D(8,15,16,40) -57.3623 -DE/DX = 0.0 ! ! D99 D(36,15,16,38) -53.1718 -DE/DX = 0.0 ! ! D100 D(36,15,16,39) -172.5498 -DE/DX = 0.0 ! ! D101 D(36,15,16,40) 66.3404 -DE/DX = 0.0 ! ! D102 D(37,15,16,38) 61.1927 -DE/DX = 0.0 ! ! D103 D(37,15,16,39) -58.1853 -DE/DX = 0.0 ! ! D104 D(37,15,16,40) -179.2951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-135-38\Freq\RB3LYP\6-31G(d,p)\C15H24O1\CONDOR_JOB\03-Feb-2 009\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\Geometry optimization and vibrational frequencies for literatur e compound\\0,1\C,0.0057241662,0.0170339742,0.0092358213\C,0.003192217 8,1.4233145997,0.0233856361\C,1.1693668434,2.1871694537,0.030890672\C, 2.4079590459,1.5490917521,0.0261001252\C,2.4576439021,0.1609413979,0.0 047376537\C,1.281643637,-0.597110092,-0.0062817237\O,1.4886473843,-1.9 545372581,-0.0326545918\C,-1.31553701,-0.7901651184,0.040012858\C,-1.4 566230699,-1.7440798412,-1.1954402758\C,-2.549357461,0.1379087017,0.02 13711228\C,-1.2634485521,-1.1017796603,-2.598857877\C,-0.1293153994,-1 .8099113615,-3.3723800385\C,0.2708419719,-1.141749072,-4.6912295656\C, 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POINCARE Job cpu time: 0 days 4 hours 33 minutes 50.3 seconds. File lengths (MBytes): RWF= 407 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 3 15:20:40 2009.