Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/264071/Gau-29941.inp" -scrdir="/scratch/webmo-13362/264071/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29942. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C12H18 cis two chairs? ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 C 4 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 C 12 B12 3 A11 2 D10 0 C 13 B13 12 A12 3 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 15 B18 16 A17 11 D16 0 H 15 B19 16 A18 11 D17 0 H 14 B20 13 A19 12 D18 0 H 14 B21 13 A20 12 D19 0 H 13 B22 12 A21 3 D20 0 H 13 B23 12 A22 3 D21 0 H 11 B24 12 A23 3 D22 0 H 4 B25 3 A24 2 D23 0 H 2 B26 1 A25 6 D24 0 H 2 B27 1 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.55529 B2 1.49497 B3 1.52289 B4 1.62534 B5 1.5 B6 1.09 B7 1.09 B8 1.09725 B9 1.09772 B10 1.58865 B11 1.34411 B12 1.49497 B13 1.55529 B14 1.5 B15 1.5 B16 1.09725 B17 1.09772 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09914 B23 1.09994 B24 1.09939 B25 1.09939 B26 1.09914 B27 1.09994 B28 1.09 B29 1.09 A1 108.1479 A2 125.10307 A3 103.85491 A4 110.36085 A5 94.46736 A6 94.46736 A7 110.22229 A8 100.75571 A9 85.39486 A10 138.31354 A11 138.31354 A12 108.1479 A13 94.11526 A14 119.52476 A15 92.87674 A16 135.27841 A17 94.46736 A18 94.46736 A19 109.47122 A20 109.47122 A21 109.88755 A22 112.28174 A23 114.87761 A24 114.87761 A25 110.56066 A26 109.77733 A27 109.47122 A28 109.47122 D1 -60. D2 37.95037 D3 -32.10027 D4 -172.61641 D5 -62.64982 D6 69.07191 D7 -179.44555 D8 166.50573 D9 99.5287 D10 0. D11 -99.5287 D12 -64.40087 D13 75.53758 D14 50.45166 D15 166.51347 D16 62.64982 D17 172.61641 D18 55.59913 D19 175.59913 D20 21.24146 D21 139.198 D22 -111.29266 D23 -82.20161 D24 -175.24895 D25 -58.4109 D26 -175.59913 D27 -55.59913 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,29) 1.09 estimate D2E/DX2 ! ! R4 R(1,30) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.495 estimate D2E/DX2 ! ! R6 R(2,27) 1.0991 estimate D2E/DX2 ! ! R7 R(2,28) 1.0999 estimate D2E/DX2 ! ! R8 R(3,4) 1.5229 estimate D2E/DX2 ! ! R9 R(3,12) 1.3441 estimate D2E/DX2 ! ! R10 R(4,5) 1.6253 estimate D2E/DX2 ! ! R11 R(4,11) 1.5887 estimate D2E/DX2 ! ! R12 R(4,26) 1.0994 estimate D2E/DX2 ! ! R13 R(5,6) 1.5 estimate D2E/DX2 ! ! R14 R(5,9) 1.0973 estimate D2E/DX2 ! ! R15 R(5,10) 1.0977 estimate D2E/DX2 ! ! R16 R(6,7) 1.09 estimate D2E/DX2 ! ! R17 R(6,8) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.5229 estimate D2E/DX2 ! ! R19 R(11,16) 1.6253 estimate D2E/DX2 ! ! R20 R(11,25) 1.0994 estimate D2E/DX2 ! ! R21 R(12,13) 1.495 estimate D2E/DX2 ! ! R22 R(13,14) 1.5553 estimate D2E/DX2 ! ! R23 R(13,23) 1.0991 estimate D2E/DX2 ! ! R24 R(13,24) 1.0999 estimate D2E/DX2 ! ! R25 R(14,15) 1.5 estimate D2E/DX2 ! ! R26 R(14,21) 1.09 estimate D2E/DX2 ! ! R27 R(14,22) 1.09 estimate D2E/DX2 ! ! R28 R(15,16) 1.5 estimate D2E/DX2 ! ! R29 R(15,19) 1.09 estimate D2E/DX2 ! ! R30 R(15,20) 1.09 estimate D2E/DX2 ! ! R31 R(16,17) 1.0973 estimate D2E/DX2 ! ! R32 R(16,18) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,6) 94.1153 estimate D2E/DX2 ! ! A2 A(2,1,29) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,30) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,29) 116.5045 estimate D2E/DX2 ! ! A5 A(6,1,30) 116.5045 estimate D2E/DX2 ! ! A6 A(29,1,30) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.1479 estimate D2E/DX2 ! ! A8 A(1,2,27) 110.5607 estimate D2E/DX2 ! ! A9 A(1,2,28) 109.7773 estimate D2E/DX2 ! ! A10 A(3,2,27) 109.8876 estimate D2E/DX2 ! ! A11 A(3,2,28) 112.2817 estimate D2E/DX2 ! ! A12 A(27,2,28) 106.1972 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.1031 estimate D2E/DX2 ! ! A14 A(2,3,12) 138.3135 estimate D2E/DX2 ! ! A15 A(4,3,12) 94.6051 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.8549 estimate D2E/DX2 ! ! A17 A(3,4,11) 85.3949 estimate D2E/DX2 ! ! A18 A(3,4,26) 114.8776 estimate D2E/DX2 ! ! A19 A(5,4,11) 128.4923 estimate D2E/DX2 ! ! A20 A(5,4,26) 109.9799 estimate D2E/DX2 ! ! A21 A(11,4,26) 111.2322 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.3609 estimate D2E/DX2 ! ! A23 A(4,5,9) 110.2223 estimate D2E/DX2 ! ! A24 A(4,5,10) 100.7557 estimate D2E/DX2 ! ! A25 A(6,5,9) 92.8767 estimate D2E/DX2 ! ! A26 A(6,5,10) 135.2784 estimate D2E/DX2 ! ! A27 A(9,5,10) 105.8487 estimate D2E/DX2 ! ! A28 A(1,6,5) 119.5248 estimate D2E/DX2 ! ! A29 A(1,6,7) 117.3484 estimate D2E/DX2 ! ! A30 A(1,6,8) 117.3484 estimate D2E/DX2 ! ! A31 A(5,6,7) 94.4674 estimate D2E/DX2 ! ! A32 A(5,6,8) 94.4674 estimate D2E/DX2 ! ! A33 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A34 A(4,11,12) 85.3949 estimate D2E/DX2 ! ! A35 A(4,11,16) 128.4923 estimate D2E/DX2 ! ! A36 A(4,11,25) 111.2322 estimate D2E/DX2 ! ! A37 A(12,11,16) 103.8549 estimate D2E/DX2 ! ! A38 A(12,11,25) 114.8776 estimate D2E/DX2 ! ! A39 A(16,11,25) 109.9799 estimate D2E/DX2 ! ! A40 A(3,12,11) 94.6051 estimate D2E/DX2 ! ! A41 A(3,12,13) 138.3135 estimate D2E/DX2 ! ! A42 A(11,12,13) 125.1031 estimate D2E/DX2 ! ! A43 A(12,13,14) 108.1479 estimate D2E/DX2 ! ! A44 A(12,13,23) 109.8876 estimate D2E/DX2 ! ! A45 A(12,13,24) 112.2817 estimate D2E/DX2 ! ! A46 A(14,13,23) 110.5607 estimate D2E/DX2 ! ! A47 A(14,13,24) 109.7773 estimate D2E/DX2 ! ! A48 A(23,13,24) 106.1972 estimate D2E/DX2 ! ! A49 A(13,14,15) 94.1153 estimate D2E/DX2 ! ! A50 A(13,14,21) 109.4712 estimate D2E/DX2 ! ! A51 A(13,14,22) 109.4712 estimate D2E/DX2 ! ! A52 A(15,14,21) 116.5045 estimate D2E/DX2 ! ! A53 A(15,14,22) 116.5045 estimate D2E/DX2 ! ! A54 A(21,14,22) 109.4712 estimate D2E/DX2 ! ! A55 A(14,15,16) 119.5248 estimate D2E/DX2 ! ! A56 A(14,15,19) 117.3484 estimate D2E/DX2 ! ! A57 A(14,15,20) 117.3484 estimate D2E/DX2 ! ! A58 A(16,15,19) 94.4674 estimate D2E/DX2 ! ! A59 A(16,15,20) 94.4674 estimate D2E/DX2 ! ! A60 A(19,15,20) 109.4712 estimate D2E/DX2 ! ! A61 A(11,16,15) 110.3609 estimate D2E/DX2 ! ! A62 A(11,16,17) 110.2223 estimate D2E/DX2 ! ! A63 A(11,16,18) 100.7557 estimate D2E/DX2 ! ! A64 A(15,16,17) 92.8767 estimate D2E/DX2 ! ! A65 A(15,16,18) 135.2784 estimate D2E/DX2 ! ! A66 A(17,16,18) 105.8487 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.4009 estimate D2E/DX2 ! ! D2 D(6,1,2,27) -175.2489 estimate D2E/DX2 ! ! D3 D(6,1,2,28) -58.4109 estimate D2E/DX2 ! ! D4 D(29,1,2,3) -175.5991 estimate D2E/DX2 ! ! D5 D(29,1,2,27) -55.2489 estimate D2E/DX2 ! ! D6 D(29,1,2,28) 61.5891 estimate D2E/DX2 ! ! D7 D(30,1,2,3) -55.5991 estimate D2E/DX2 ! ! D8 D(30,1,2,27) 64.7511 estimate D2E/DX2 ! ! D9 D(30,1,2,28) -178.4109 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -75.5376 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 171.2777 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 37.6471 estimate D2E/DX2 ! ! D13 D(29,1,6,5) 170.3001 estimate D2E/DX2 ! ! D14 D(29,1,6,7) 57.1153 estimate D2E/DX2 ! ! D15 D(29,1,6,8) -76.5152 estimate D2E/DX2 ! ! D16 D(30,1,6,5) 38.6248 estimate D2E/DX2 ! ! D17 D(30,1,6,7) -74.56 estimate D2E/DX2 ! ! D18 D(30,1,6,8) 151.8095 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D20 D(1,2,3,12) 99.5287 estimate D2E/DX2 ! ! D21 D(27,2,3,4) 179.2298 estimate D2E/DX2 ! ! D22 D(27,2,3,12) -21.2415 estimate D2E/DX2 ! ! D23 D(28,2,3,4) 61.2733 estimate D2E/DX2 ! ! D24 D(28,2,3,12) -139.198 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 37.9504 estimate D2E/DX2 ! ! D26 D(2,3,4,11) 166.5057 estimate D2E/DX2 ! ! D27 D(2,3,4,26) -82.2016 estimate D2E/DX2 ! ! D28 D(12,3,4,5) -128.5554 estimate D2E/DX2 ! ! D29 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D30 D(12,3,4,26) 111.2927 estimate D2E/DX2 ! ! D31 D(2,3,12,11) -163.3183 estimate D2E/DX2 ! ! D32 D(2,3,12,13) 0.0 estimate D2E/DX2 ! ! D33 D(4,3,12,11) 0.0 estimate D2E/DX2 ! ! D34 D(4,3,12,13) 163.3183 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -32.1003 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 69.0719 estimate D2E/DX2 ! ! D37 D(3,4,5,10) -179.4456 estimate D2E/DX2 ! ! D38 D(11,4,5,6) -127.2914 estimate D2E/DX2 ! ! D39 D(11,4,5,9) -26.1192 estimate D2E/DX2 ! ! D40 D(11,4,5,10) 85.3633 estimate D2E/DX2 ! ! D41 D(26,4,5,6) 91.3153 estimate D2E/DX2 ! ! D42 D(26,4,5,9) -167.5125 estimate D2E/DX2 ! ! D43 D(26,4,5,10) -56.03 estimate D2E/DX2 ! ! D44 D(3,4,11,12) 0.0 estimate D2E/DX2 ! ! D45 D(3,4,11,16) -104.057 estimate D2E/DX2 ! ! D46 D(3,4,11,25) 114.9283 estimate D2E/DX2 ! ! D47 D(5,4,11,12) 104.057 estimate D2E/DX2 ! ! D48 D(5,4,11,16) 0.0 estimate D2E/DX2 ! ! D49 D(5,4,11,25) -141.0147 estimate D2E/DX2 ! ! D50 D(26,4,11,12) -114.9283 estimate D2E/DX2 ! ! D51 D(26,4,11,16) 141.0147 estimate D2E/DX2 ! ! D52 D(26,4,11,25) 0.0 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 62.3669 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -172.6164 estimate D2E/DX2 ! ! D55 D(4,5,6,8) -62.6498 estimate D2E/DX2 ! ! D56 D(9,5,6,1) -50.4517 estimate D2E/DX2 ! ! D57 D(9,5,6,7) 74.565 estimate D2E/DX2 ! ! D58 D(9,5,6,8) -175.4684 estimate D2E/DX2 ! ! D59 D(10,5,6,1) -166.5135 estimate D2E/DX2 ! ! D60 D(10,5,6,7) -41.4968 estimate D2E/DX2 ! ! D61 D(10,5,6,8) 68.4698 estimate D2E/DX2 ! ! D62 D(4,11,12,3) 0.0 estimate D2E/DX2 ! ! D63 D(4,11,12,13) -166.5057 estimate D2E/DX2 ! ! D64 D(16,11,12,3) 128.5554 estimate D2E/DX2 ! ! D65 D(16,11,12,13) -37.9504 estimate D2E/DX2 ! ! D66 D(25,11,12,3) -111.2927 estimate D2E/DX2 ! ! D67 D(25,11,12,13) 82.2016 estimate D2E/DX2 ! ! D68 D(4,11,16,15) 127.2914 estimate D2E/DX2 ! ! D69 D(4,11,16,17) 26.1192 estimate D2E/DX2 ! ! D70 D(4,11,16,18) -85.3633 estimate D2E/DX2 ! ! D71 D(12,11,16,15) 32.1003 estimate D2E/DX2 ! ! D72 D(12,11,16,17) -69.0719 estimate D2E/DX2 ! ! D73 D(12,11,16,18) 179.4456 estimate D2E/DX2 ! ! D74 D(25,11,16,15) -91.3153 estimate D2E/DX2 ! ! D75 D(25,11,16,17) 167.5125 estimate D2E/DX2 ! ! D76 D(25,11,16,18) 56.03 estimate D2E/DX2 ! ! D77 D(3,12,13,14) -99.5287 estimate D2E/DX2 ! ! D78 D(3,12,13,23) 21.2415 estimate D2E/DX2 ! ! D79 D(3,12,13,24) 139.198 estimate D2E/DX2 ! ! D80 D(11,12,13,14) 60.0 estimate D2E/DX2 ! ! D81 D(11,12,13,23) -179.2298 estimate D2E/DX2 ! ! D82 D(11,12,13,24) -61.2733 estimate D2E/DX2 ! ! D83 D(12,13,14,15) -64.4009 estimate D2E/DX2 ! ! D84 D(12,13,14,21) 55.5991 estimate D2E/DX2 ! ! D85 D(12,13,14,22) 175.5991 estimate D2E/DX2 ! ! D86 D(23,13,14,15) 175.2489 estimate D2E/DX2 ! ! D87 D(23,13,14,21) -64.7511 estimate D2E/DX2 ! ! D88 D(23,13,14,22) 55.2489 estimate D2E/DX2 ! ! D89 D(24,13,14,15) 58.4109 estimate D2E/DX2 ! ! D90 D(24,13,14,21) 178.4109 estimate D2E/DX2 ! ! D91 D(24,13,14,22) -61.5891 estimate D2E/DX2 ! ! D92 D(13,14,15,16) 75.5376 estimate D2E/DX2 ! ! D93 D(13,14,15,19) -37.6471 estimate D2E/DX2 ! ! D94 D(13,14,15,20) -171.2777 estimate D2E/DX2 ! ! D95 D(21,14,15,16) -38.6248 estimate D2E/DX2 ! ! D96 D(21,14,15,19) -151.8095 estimate D2E/DX2 ! ! D97 D(21,14,15,20) 74.56 estimate D2E/DX2 ! ! D98 D(22,14,15,16) -170.3001 estimate D2E/DX2 ! ! D99 D(22,14,15,19) 76.5152 estimate D2E/DX2 ! ! D100 D(22,14,15,20) -57.1153 estimate D2E/DX2 ! ! D101 D(14,15,16,11) -62.3669 estimate D2E/DX2 ! ! D102 D(14,15,16,17) 50.4517 estimate D2E/DX2 ! ! D103 D(14,15,16,18) 166.5135 estimate D2E/DX2 ! ! D104 D(19,15,16,11) 62.6498 estimate D2E/DX2 ! ! D105 D(19,15,16,17) 175.4684 estimate D2E/DX2 ! ! D106 D(19,15,16,18) -68.4698 estimate D2E/DX2 ! ! D107 D(20,15,16,11) 172.6164 estimate D2E/DX2 ! ! D108 D(20,15,16,17) -74.565 estimate D2E/DX2 ! ! D109 D(20,15,16,18) 41.4968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 180 maximum allowed number of steps= 180. 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 0.000000 1.555291 3 6 0 1.420607 0.000000 2.020932 4 6 0 2.446810 -1.078984 1.701735 5 6 0 2.114901 -1.489211 0.164438 6 6 0 0.646437 -1.349271 -0.107645 7 1 0 0.700158 -1.801201 -1.098086 8 1 0 0.352699 -2.104819 0.621029 9 1 0 2.375045 -0.665755 -0.512469 10 1 0 2.869198 -2.268043 -0.007178 11 6 0 3.519715 -0.037022 2.237464 12 6 0 2.328360 0.881573 2.474197 13 6 0 2.415740 2.346069 2.761533 14 6 0 3.124160 3.034058 1.559975 15 6 0 4.425263 2.320572 1.779222 16 6 0 4.554222 0.879758 1.382455 17 1 0 4.155883 1.063723 0.376750 18 1 0 5.388579 0.178678 1.250815 19 1 0 4.736913 2.152953 2.810181 20 1 0 5.281480 2.647995 1.189488 21 1 0 2.589445 2.798830 0.639731 22 1 0 3.129843 4.113515 1.711104 23 1 0 1.407504 2.760002 2.903761 24 1 0 2.967640 2.556834 3.689355 25 1 0 4.009507 -0.403910 3.150787 26 1 0 2.398826 -1.968138 2.346531 27 1 0 -0.520000 0.888088 1.941308 28 1 0 -0.560879 -0.869922 1.927473 29 1 0 -1.024632 0.078857 -0.363333 30 1 0 0.580608 0.847929 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555291 0.000000 3 C 2.470281 1.494973 0.000000 4 C 3.169698 2.678158 1.522887 0.000000 5 C 2.591833 2.936840 2.479186 1.625340 0.000000 6 C 1.500000 2.236910 2.636420 2.566759 1.500000 7 H 2.222687 3.282522 3.673097 3.378075 1.921667 8 H 2.222687 2.329701 2.744161 2.570129 1.921667 9 H 2.519265 3.218649 2.787885 2.253576 1.097251 10 H 3.657372 3.977138 3.369817 2.124302 1.097723 11 C 4.170852 3.585404 2.110572 1.588652 2.894787 12 C 3.509998 2.653831 1.344112 2.110572 3.316801 13 C 4.354986 3.576990 2.653831 3.585404 4.641636 14 C 4.625949 4.354986 3.509998 4.170852 4.840051 15 C 5.304115 5.001815 3.804134 3.934115 4.739171 16 C 4.840051 4.641636 3.316801 2.894787 3.611906 17 H 4.306368 4.448800 3.364012 3.044290 3.275386 18 H 5.534731 5.400131 4.045963 3.230951 3.831323 19 H 5.913600 5.352410 4.031874 4.113227 5.209631 20 H 6.026674 5.919436 4.754947 4.710427 5.309843 21 H 3.866255 3.921342 3.332769 4.023137 4.340322 22 H 5.444704 5.171189 4.465253 5.237238 5.900239 23 H 4.246234 3.378912 2.897787 4.154857 5.104911 24 H 5.381043 4.460775 3.422623 4.176250 5.433478 25 H 5.115344 4.334155 2.853440 2.235508 3.699417 26 H 3.890263 3.202187 2.221823 1.099391 2.252002 27 H 2.197220 1.099140 2.135649 3.567734 3.968819 28 H 2.187808 1.099941 2.166053 3.023386 3.263681 29 H 1.090000 2.176513 3.416157 4.201906 3.548810 30 H 1.090000 2.176513 2.666327 3.385293 2.845140 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.902410 2.106522 2.728664 0.000000 10 H 2.407261 2.472400 2.598856 1.751238 0.000000 11 C 3.934115 4.710427 4.113227 3.044290 3.230951 12 C 3.804134 4.754947 4.031874 3.364012 4.045963 13 C 5.001815 5.919436 5.352410 4.448800 5.400131 14 C 5.304115 6.026674 5.913600 4.306368 5.534731 15 C 5.595314 6.256542 6.124645 4.286419 5.164102 16 C 4.739171 5.309843 5.209631 3.275386 3.831323 17 H 4.286419 4.724930 4.956161 2.636889 3.592161 18 H 5.164102 5.605225 5.565166 3.592161 3.730452 19 H 6.124645 6.870609 6.491713 4.956161 5.565166 20 H 6.256542 6.783573 6.870609 4.724930 5.605225 21 H 4.641184 5.267798 5.389727 3.657442 5.115658 22 H 6.270341 6.984181 6.896990 5.324980 6.613979 23 H 5.151108 6.108984 5.476309 4.933819 5.990939 24 H 5.921389 6.859558 6.163079 5.328374 6.078938 25 H 4.777167 5.563913 4.760778 4.019884 3.840317 26 H 3.078449 3.844312 2.680052 3.141759 2.418913 27 H 3.250316 4.237803 3.385592 4.100821 5.024383 28 H 2.414351 3.407565 2.016530 3.822912 4.178882 29 H 2.213006 2.655066 2.763051 3.483460 4.560340 30 H 2.213006 2.751734 3.120838 2.352336 3.882496 11 12 13 14 15 11 C 0.000000 12 C 1.522887 0.000000 13 C 2.678158 1.494973 0.000000 14 C 3.169698 2.470281 1.555291 0.000000 15 C 2.566759 2.636420 2.236910 1.500000 0.000000 16 C 1.625340 2.479186 2.936840 2.591833 1.500000 17 H 2.253576 2.787885 3.218649 2.519265 1.902410 18 H 2.124302 3.369817 3.977138 3.657372 2.407261 19 H 2.570129 2.744161 2.329701 2.222687 1.090000 20 H 3.378075 3.673097 3.282522 2.222687 1.090000 21 H 3.385293 2.666327 2.176513 1.090000 2.213006 22 H 4.201906 3.416157 2.176513 1.090000 2.213006 23 H 3.567734 2.135649 1.099140 2.197220 3.250316 24 H 3.023386 2.166053 1.099941 2.187808 2.414351 25 H 1.099391 2.221823 3.202187 3.890263 3.078449 26 H 2.235508 2.853440 4.334155 5.115344 4.777167 27 H 4.154857 2.897787 3.378912 4.246234 5.151108 28 H 4.176250 3.422623 4.460775 5.381043 5.921389 29 H 5.237238 4.465253 5.171189 5.444704 6.270341 30 H 4.023137 3.332769 3.921342 3.866255 4.641184 16 17 18 19 20 16 C 0.000000 17 H 1.097251 0.000000 18 H 1.097723 1.751238 0.000000 19 H 1.921667 2.728664 2.598856 0.000000 20 H 1.921667 2.106522 2.472400 1.779963 0.000000 21 H 2.845140 2.352336 3.882496 3.120838 2.751734 22 H 3.548810 3.483460 4.560340 2.763051 2.655066 23 H 3.968819 4.100821 5.024383 3.385592 4.237803 24 H 3.263681 3.822912 4.178882 2.016530 3.407565 25 H 2.252002 3.141759 2.418913 2.680052 3.844312 26 H 3.699417 4.019884 3.840317 4.760778 5.563913 27 H 5.104911 4.933819 5.990939 5.476309 6.108984 28 H 5.433478 5.328374 6.078938 6.163079 6.859558 29 H 5.900239 5.324980 6.613979 6.896990 6.984181 30 H 4.340322 3.657442 5.115658 5.389727 5.267798 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 2.554275 2.494169 0.000000 24 H 3.082499 2.522507 1.758539 0.000000 25 H 4.310397 4.822201 4.103874 3.184580 0.000000 26 H 5.066901 6.158300 4.862976 4.754166 2.384938 27 H 3.874750 4.876241 2.854059 4.243114 4.862976 28 H 5.004254 6.205070 4.243114 5.224685 4.754166 29 H 4.633135 6.151538 4.876241 6.205070 6.158300 30 H 2.974488 4.633135 3.874750 5.004254 5.066901 26 27 28 29 30 26 H 0.000000 27 H 4.103874 0.000000 28 H 3.184580 1.758539 0.000000 29 H 4.822201 2.494169 2.522507 0.000000 30 H 4.310397 2.554275 3.082499 1.779963 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085841 0.884143 2.312974 2 6 0 1.348500 -0.556295 1.788495 3 6 0 0.391826 -0.827003 0.672056 4 6 0 -1.125965 -0.803639 0.794326 5 6 0 -1.415921 0.435016 1.805953 6 6 0 -0.298817 0.571404 2.797657 7 1 0 -0.805133 1.332164 3.391786 8 1 0 -0.463064 -0.408514 3.245856 9 1 0 -1.173386 1.387629 1.318444 10 1 0 -2.511450 0.398968 1.865226 11 6 0 -1.125965 -0.803639 -0.794326 12 6 0 0.391826 -0.827003 -0.672056 13 6 0 1.348500 -0.556295 -1.788495 14 6 0 1.085841 0.884143 -2.312974 15 6 0 -0.298817 0.571404 -2.797657 16 6 0 -1.415921 0.435016 -1.805953 17 1 0 -1.173386 1.387629 -1.318444 18 1 0 -2.511450 0.398968 -1.865226 19 1 0 -0.463064 -0.408514 -3.245856 20 1 0 -0.805133 1.332164 -3.391786 21 1 0 1.164024 1.591361 -1.487244 22 1 0 1.823542 1.133223 -3.075769 23 1 0 2.381987 -0.653024 -1.427029 24 1 0 1.242839 -1.277392 -2.612342 25 1 0 -1.572139 -1.726175 -1.192469 26 1 0 -1.572139 -1.726175 1.192469 27 1 0 2.381987 -0.653024 1.427029 28 1 0 1.242839 -1.277392 2.612342 29 1 0 1.823542 1.133223 3.075769 30 1 0 1.164024 1.591361 1.487244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6909630 0.7294419 0.6325405 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 740.3145025747 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.70D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') 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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.935231569 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0089 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18551 -10.18551 -10.17822 -10.17822 -10.17753 Alpha occ. eigenvalues -- -10.17740 -10.17540 -10.17540 -10.17498 -10.17497 Alpha occ. eigenvalues -- -10.16513 -10.16433 -0.86517 -0.82636 -0.78966 Alpha occ. eigenvalues -- -0.74305 -0.72880 -0.66881 -0.63219 -0.61031 Alpha occ. eigenvalues -- -0.58536 -0.56610 -0.55091 -0.49456 -0.48456 Alpha occ. eigenvalues -- -0.45756 -0.44899 -0.44785 -0.41897 -0.41796 Alpha occ. eigenvalues -- -0.40487 -0.39680 -0.38779 -0.37153 -0.36500 Alpha occ. eigenvalues -- -0.36391 -0.34625 -0.32684 -0.32435 -0.29765 Alpha occ. eigenvalues -- -0.28986 -0.28452 -0.26655 -0.24600 -0.20489 Alpha virt. eigenvalues -- 0.03532 0.08706 0.09464 0.11170 0.11328 Alpha virt. eigenvalues -- 0.11813 0.12022 0.13257 0.13673 0.14624 Alpha virt. eigenvalues -- 0.16097 0.16417 0.17582 0.18207 0.18743 Alpha virt. eigenvalues -- 0.18829 0.19355 0.19579 0.20786 0.21970 Alpha virt. eigenvalues -- 0.23679 0.23875 0.24414 0.26073 0.26938 Alpha virt. eigenvalues -- 0.27667 0.27830 0.28869 0.30119 0.31886 Alpha virt. eigenvalues -- 0.33788 0.40115 0.48964 0.49541 0.50307 Alpha virt. eigenvalues -- 0.51876 0.53723 0.53863 0.55788 0.58626 Alpha virt. eigenvalues -- 0.58779 0.59857 0.60763 0.62749 0.62895 Alpha virt. eigenvalues -- 0.63702 0.64319 0.65336 0.66958 0.67968 Alpha virt. eigenvalues -- 0.69537 0.70130 0.72424 0.73817 0.76370 Alpha virt. eigenvalues -- 0.78553 0.79048 0.80797 0.80863 0.81072 Alpha virt. eigenvalues -- 0.82219 0.83700 0.83936 0.84836 0.86676 Alpha virt. eigenvalues -- 0.86876 0.88454 0.88977 0.89076 0.90858 Alpha virt. eigenvalues -- 0.91229 0.92569 0.93042 0.94166 0.95701 Alpha virt. eigenvalues -- 0.95813 0.96770 0.97589 0.98377 0.99434 Alpha virt. eigenvalues -- 1.03361 1.05560 1.06957 1.10939 1.10956 Alpha virt. eigenvalues -- 1.14053 1.16615 1.20107 1.21795 1.26383 Alpha virt. eigenvalues -- 1.27195 1.34763 1.38158 1.43640 1.50689 Alpha virt. eigenvalues -- 1.51666 1.54661 1.55650 1.60551 1.60933 Alpha virt. eigenvalues -- 1.64795 1.66327 1.67840 1.68869 1.72019 Alpha virt. eigenvalues -- 1.74915 1.75249 1.76268 1.83356 1.83636 Alpha virt. eigenvalues -- 1.86050 1.90453 1.91792 1.93281 1.93464 Alpha virt. eigenvalues -- 1.94191 1.97890 1.98900 1.99816 2.03404 Alpha virt. eigenvalues -- 2.05420 2.06337 2.08848 2.09805 2.12842 Alpha virt. eigenvalues -- 2.16429 2.17227 2.19207 2.20578 2.24148 Alpha virt. eigenvalues -- 2.25139 2.27085 2.28068 2.30853 2.31408 Alpha virt. eigenvalues -- 2.32587 2.36570 2.37683 2.40915 2.41254 Alpha virt. eigenvalues -- 2.43134 2.44678 2.49745 2.52481 2.53174 Alpha virt. eigenvalues -- 2.57546 2.58462 2.61830 2.65498 2.68331 Alpha virt. eigenvalues -- 2.68894 2.71142 2.73848 2.75170 2.77541 Alpha virt. eigenvalues -- 2.80304 2.85634 3.04545 3.22748 4.07917 Alpha virt. eigenvalues -- 4.20591 4.21493 4.22584 4.31854 4.43452 Alpha virt. eigenvalues -- 4.49633 4.53620 4.56639 4.57178 4.69650 Alpha virt. eigenvalues -- 4.93579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028926 0.346514 -0.043087 -0.007223 -0.028906 0.385892 2 C 0.346514 5.249506 0.359184 -0.097571 -0.012482 -0.064388 3 C -0.043087 0.359184 4.853752 0.313625 -0.022546 -0.032204 4 C -0.007223 -0.097571 0.313625 5.213248 0.326090 -0.036398 5 C -0.028906 -0.012482 -0.022546 0.326090 5.148690 0.372567 6 C 0.385892 -0.064388 -0.032204 -0.036398 0.372567 5.091356 7 H -0.036053 0.007657 0.001171 0.006482 -0.055944 0.358467 8 H -0.042581 -0.010940 -0.007416 -0.003408 -0.085462 0.378504 9 H -0.013278 -0.000245 -0.000839 -0.027910 0.354222 -0.082550 10 H 0.003137 -0.000221 0.004064 -0.044450 0.360996 -0.018798 11 C -0.000105 0.024933 -0.038096 0.229244 -0.004375 0.003143 12 C -0.002347 -0.090418 0.709407 -0.038096 -0.011858 0.000301 13 C 0.000309 -0.009868 -0.090418 0.024933 -0.000529 0.000079 14 C -0.000012 0.000309 -0.002347 -0.000105 0.000087 0.000017 15 C 0.000017 0.000079 0.000301 0.003143 0.000294 -0.000005 16 C 0.000087 -0.000529 -0.011858 -0.004375 -0.003367 0.000294 17 H -0.000079 -0.000126 0.001021 -0.005182 0.000687 -0.000236 18 H -0.000002 0.000019 0.000574 0.000005 -0.000015 -0.000009 19 H -0.000001 -0.000006 -0.000268 -0.000179 -0.000007 0.000000 20 H 0.000000 0.000000 -0.000066 -0.000138 -0.000001 0.000000 21 H -0.000145 -0.000065 0.001830 -0.000234 -0.000053 -0.000043 22 H -0.000003 -0.000012 0.000089 0.000015 -0.000002 0.000000 23 H -0.000150 0.002645 -0.002048 -0.000474 0.000009 -0.000002 24 H -0.000008 -0.000066 0.002628 -0.000374 -0.000007 -0.000001 25 H -0.000020 -0.000798 -0.007634 -0.023725 0.001025 -0.000145 26 H -0.000162 0.001880 -0.025050 0.327657 -0.045873 -0.003679 27 H -0.037223 0.338757 -0.026146 0.005359 -0.000124 0.008138 28 H -0.043817 0.374434 -0.032175 -0.002373 -0.000297 -0.016506 29 H 0.369099 -0.031499 0.005051 -0.000116 0.003659 -0.026604 30 H 0.367025 -0.032141 -0.002914 -0.000092 -0.005949 -0.036412 7 8 9 10 11 12 1 C -0.036053 -0.042581 -0.013278 0.003137 -0.000105 -0.002347 2 C 0.007657 -0.010940 -0.000245 -0.000221 0.024933 -0.090418 3 C 0.001171 -0.007416 -0.000839 0.004064 -0.038096 0.709407 4 C 0.006482 -0.003408 -0.027910 -0.044450 0.229244 -0.038096 5 C -0.055944 -0.085462 0.354222 0.360996 -0.004375 -0.011858 6 C 0.358467 0.378504 -0.082550 -0.018798 0.003143 0.000301 7 H 0.627713 -0.028652 -0.006552 -0.005502 -0.000138 -0.000066 8 H -0.028652 0.625682 0.014573 -0.001552 -0.000179 -0.000268 9 H -0.006552 0.014573 0.650716 -0.034627 -0.005182 0.001021 10 H -0.005502 -0.001552 -0.034627 0.592147 0.000005 0.000574 11 C -0.000138 -0.000179 -0.005182 0.000005 5.213248 0.313625 12 C -0.000066 -0.000268 0.001021 0.000574 0.313625 4.853752 13 C 0.000000 -0.000006 -0.000126 0.000019 -0.097571 0.359184 14 C 0.000000 -0.000001 -0.000079 -0.000002 -0.007223 -0.043087 15 C 0.000000 0.000000 -0.000236 -0.000009 -0.036398 -0.032204 16 C -0.000001 -0.000007 0.000687 -0.000015 0.326090 -0.022546 17 H 0.000013 0.000006 0.004426 -0.000036 -0.027910 -0.000839 18 H 0.000000 0.000001 -0.000036 0.000045 -0.044450 0.004064 19 H 0.000000 0.000000 0.000006 0.000001 -0.003408 -0.007416 20 H 0.000000 0.000000 0.000013 0.000000 0.006482 0.001171 21 H 0.000000 0.000002 0.000306 0.000000 -0.000092 -0.002914 22 H 0.000000 0.000000 0.000000 0.000000 -0.000116 0.005051 23 H 0.000000 0.000000 0.000003 0.000000 0.005359 -0.026146 24 H 0.000000 0.000000 0.000003 0.000000 -0.002373 -0.032175 25 H 0.000002 0.000011 0.000122 0.000136 0.327657 -0.025050 26 H -0.000282 0.005296 0.004738 -0.002959 -0.023725 -0.007634 27 H -0.000321 0.001126 0.000064 0.000018 -0.000474 -0.002048 28 H 0.000566 0.007189 0.000243 -0.000028 -0.000374 0.002628 29 H -0.004357 -0.000657 0.000158 -0.000053 0.000015 0.000089 30 H 0.000750 0.005020 0.010111 0.000003 -0.000234 0.001830 13 14 15 16 17 18 1 C 0.000309 -0.000012 0.000017 0.000087 -0.000079 -0.000002 2 C -0.009868 0.000309 0.000079 -0.000529 -0.000126 0.000019 3 C -0.090418 -0.002347 0.000301 -0.011858 0.001021 0.000574 4 C 0.024933 -0.000105 0.003143 -0.004375 -0.005182 0.000005 5 C -0.000529 0.000087 0.000294 -0.003367 0.000687 -0.000015 6 C 0.000079 0.000017 -0.000005 0.000294 -0.000236 -0.000009 7 H 0.000000 0.000000 0.000000 -0.000001 0.000013 0.000000 8 H -0.000006 -0.000001 0.000000 -0.000007 0.000006 0.000001 9 H -0.000126 -0.000079 -0.000236 0.000687 0.004426 -0.000036 10 H 0.000019 -0.000002 -0.000009 -0.000015 -0.000036 0.000045 11 C -0.097571 -0.007223 -0.036398 0.326090 -0.027910 -0.044450 12 C 0.359184 -0.043087 -0.032204 -0.022546 -0.000839 0.004064 13 C 5.249506 0.346514 -0.064388 -0.012482 -0.000245 -0.000221 14 C 0.346514 5.028926 0.385892 -0.028906 -0.013278 0.003137 15 C -0.064388 0.385892 5.091356 0.372567 -0.082550 -0.018798 16 C -0.012482 -0.028906 0.372567 5.148690 0.354222 0.360996 17 H -0.000245 -0.013278 -0.082550 0.354222 0.650716 -0.034627 18 H -0.000221 0.003137 -0.018798 0.360996 -0.034627 0.592147 19 H -0.010940 -0.042581 0.378504 -0.085462 0.014573 -0.001552 20 H 0.007657 -0.036053 0.358467 -0.055944 -0.006552 -0.005502 21 H -0.032141 0.367025 -0.036412 -0.005949 0.010111 0.000003 22 H -0.031499 0.369099 -0.026604 0.003659 0.000158 -0.000053 23 H 0.338757 -0.037223 0.008138 -0.000124 0.000064 0.000018 24 H 0.374434 -0.043817 -0.016506 -0.000297 0.000243 -0.000028 25 H 0.001880 -0.000162 -0.003679 -0.045873 0.004738 -0.002959 26 H -0.000798 -0.000020 -0.000145 0.001025 0.000122 0.000136 27 H 0.002645 -0.000150 -0.000002 0.000009 0.000003 0.000000 28 H -0.000066 -0.000008 -0.000001 -0.000007 0.000003 0.000000 29 H -0.000012 -0.000003 0.000000 -0.000002 0.000000 0.000000 30 H -0.000065 -0.000145 -0.000043 -0.000053 0.000306 0.000000 19 20 21 22 23 24 1 C -0.000001 0.000000 -0.000145 -0.000003 -0.000150 -0.000008 2 C -0.000006 0.000000 -0.000065 -0.000012 0.002645 -0.000066 3 C -0.000268 -0.000066 0.001830 0.000089 -0.002048 0.002628 4 C -0.000179 -0.000138 -0.000234 0.000015 -0.000474 -0.000374 5 C -0.000007 -0.000001 -0.000053 -0.000002 0.000009 -0.000007 6 C 0.000000 0.000000 -0.000043 0.000000 -0.000002 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 9 H 0.000006 0.000013 0.000306 0.000000 0.000003 0.000003 10 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.003408 0.006482 -0.000092 -0.000116 0.005359 -0.002373 12 C -0.007416 0.001171 -0.002914 0.005051 -0.026146 -0.032175 13 C -0.010940 0.007657 -0.032141 -0.031499 0.338757 0.374434 14 C -0.042581 -0.036053 0.367025 0.369099 -0.037223 -0.043817 15 C 0.378504 0.358467 -0.036412 -0.026604 0.008138 -0.016506 16 C -0.085462 -0.055944 -0.005949 0.003659 -0.000124 -0.000297 17 H 0.014573 -0.006552 0.010111 0.000158 0.000064 0.000243 18 H -0.001552 -0.005502 0.000003 -0.000053 0.000018 -0.000028 19 H 0.625682 -0.028652 0.005020 -0.000657 0.001126 0.007189 20 H -0.028652 0.627713 0.000750 -0.004357 -0.000321 0.000566 21 H 0.005020 0.000750 0.575346 -0.035399 -0.001415 0.005043 22 H -0.000657 -0.004357 -0.035399 0.578699 -0.002921 -0.001713 23 H 0.001126 -0.000321 -0.001415 -0.002921 0.624939 -0.036912 24 H 0.007189 0.000566 0.005043 -0.001713 -0.036912 0.594140 25 H 0.005296 -0.000282 0.000070 0.000019 -0.000084 0.001658 26 H 0.000011 0.000002 0.000010 0.000000 0.000010 0.000048 27 H 0.000000 0.000000 -0.000001 0.000007 0.001738 -0.000036 28 H 0.000000 0.000000 0.000007 0.000000 -0.000036 0.000007 29 H 0.000000 0.000000 -0.000002 0.000000 0.000007 0.000000 30 H 0.000002 0.000000 0.001911 -0.000002 -0.000001 0.000007 25 26 27 28 29 30 1 C -0.000020 -0.000162 -0.037223 -0.043817 0.369099 0.367025 2 C -0.000798 0.001880 0.338757 0.374434 -0.031499 -0.032141 3 C -0.007634 -0.025050 -0.026146 -0.032175 0.005051 -0.002914 4 C -0.023725 0.327657 0.005359 -0.002373 -0.000116 -0.000092 5 C 0.001025 -0.045873 -0.000124 -0.000297 0.003659 -0.005949 6 C -0.000145 -0.003679 0.008138 -0.016506 -0.026604 -0.036412 7 H 0.000002 -0.000282 -0.000321 0.000566 -0.004357 0.000750 8 H 0.000011 0.005296 0.001126 0.007189 -0.000657 0.005020 9 H 0.000122 0.004738 0.000064 0.000243 0.000158 0.010111 10 H 0.000136 -0.002959 0.000018 -0.000028 -0.000053 0.000003 11 C 0.327657 -0.023725 -0.000474 -0.000374 0.000015 -0.000234 12 C -0.025050 -0.007634 -0.002048 0.002628 0.000089 0.001830 13 C 0.001880 -0.000798 0.002645 -0.000066 -0.000012 -0.000065 14 C -0.000162 -0.000020 -0.000150 -0.000008 -0.000003 -0.000145 15 C -0.003679 -0.000145 -0.000002 -0.000001 0.000000 -0.000043 16 C -0.045873 0.001025 0.000009 -0.000007 -0.000002 -0.000053 17 H 0.004738 0.000122 0.000003 0.000003 0.000000 0.000306 18 H -0.002959 0.000136 0.000000 0.000000 0.000000 0.000000 19 H 0.005296 0.000011 0.000000 0.000000 0.000000 0.000002 20 H -0.000282 0.000002 0.000000 0.000000 0.000000 0.000000 21 H 0.000070 0.000010 -0.000001 0.000007 -0.000002 0.001911 22 H 0.000019 0.000000 0.000007 0.000000 0.000000 -0.000002 23 H -0.000084 0.000010 0.001738 -0.000036 0.000007 -0.000001 24 H 0.001658 0.000048 -0.000036 0.000007 0.000000 0.000007 25 H 0.654496 0.000096 0.000010 0.000048 0.000000 0.000010 26 H 0.000096 0.654496 -0.000084 0.001658 0.000019 0.000070 27 H 0.000010 -0.000084 0.624939 -0.036912 -0.002921 -0.001415 28 H 0.000048 0.001658 -0.036912 0.594140 -0.001713 0.005043 29 H 0.000000 0.000019 -0.002921 -0.001713 0.578699 -0.035399 30 H 0.000010 0.000070 -0.001415 0.005043 -0.035399 0.575346 Mulliken charges: 1 1 C -0.245801 2 C -0.354541 3 C 0.092413 4 C -0.157380 5 C -0.290530 6 C -0.280778 7 H 0.135046 8 H 0.143720 9 H 0.130248 10 H 0.147107 11 C -0.157380 12 C 0.092413 13 C -0.354541 14 C -0.245801 15 C -0.280778 16 C -0.290530 17 H 0.130248 18 H 0.147107 19 H 0.143720 20 H 0.135046 21 H 0.147430 22 H 0.146540 23 H 0.125042 24 H 0.148345 25 H 0.113137 26 H 0.113137 27 H 0.125042 28 H 0.148345 29 H 0.146540 30 H 0.147430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048169 2 C -0.081154 3 C 0.092413 4 C -0.044243 5 C -0.013174 6 C -0.002011 11 C -0.044243 12 C 0.092413 13 C -0.081154 14 C 0.048169 15 C -0.002011 16 C -0.013174 Electronic spatial extent (au): = 2066.4198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2708 Y= 0.5538 Z= 0.0000 Tot= 0.6165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2494 YY= -75.3000 ZZ= -75.3099 XY= 1.7330 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3704 YY= -0.6802 ZZ= -0.6901 XY= 1.7330 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4475 YYY= 3.2929 ZZZ= 0.0000 XYY= 0.0211 XXY= 1.3099 XXZ= 0.0000 XZZ= 4.5788 YZZ= -3.0046 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.7381 YYYY= -380.6143 ZZZZ= -1869.5862 XXXY= 5.6152 XXXZ= 0.0000 YYYX= 6.2437 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.0975 XXZZ= -402.9154 YYZZ= -356.8708 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.6297 N-N= 7.403145025747D+02 E-N=-2.562976135477D+03 KE= 4.637863673454D+02 Symmetry A' KE= 2.351699398466D+02 Symmetry A" KE= 2.286164274988D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716067 -0.015077673 0.043739896 2 6 -0.012363776 0.041470164 0.017691671 3 6 -0.000293448 -0.004916645 0.010486487 4 6 -0.021965250 0.010493930 -0.026473968 5 6 0.071233825 0.075246071 0.037005733 6 6 0.017413011 -0.081417947 -0.038806730 7 1 -0.025683977 -0.003859936 -0.010219446 8 1 -0.038653981 -0.001414399 -0.007687495 9 1 0.032576154 0.005194625 0.005671731 10 1 -0.027683882 -0.017984780 -0.017811470 11 6 0.000833717 0.032635366 -0.015089848 12 6 -0.000446591 -0.005065372 0.010410019 13 6 -0.045882282 0.008918343 0.000955006 14 6 -0.006415109 -0.022974344 0.039679787 15 6 0.091333060 -0.009629776 -0.001896519 16 6 -0.077262742 -0.068967805 -0.037142482 17 1 -0.004325483 -0.030642757 -0.012754220 18 1 0.021615326 0.029892623 0.006804913 19 1 0.001361164 0.037446695 0.012293112 20 1 0.005819584 0.026735052 0.005511105 21 1 0.004073873 -0.002058104 -0.005022957 22 1 0.008660497 0.002493160 -0.001711860 23 1 -0.002750831 -0.001239544 0.001418425 24 1 -0.002099602 -0.000117594 -0.003046474 25 1 0.004154713 0.001281728 -0.001072463 26 1 -0.000282246 -0.003027268 -0.003287952 27 1 0.000210540 0.001636420 0.002897115 28 1 0.001307492 0.003191238 -0.001345223 29 1 -0.000668654 -0.006566935 -0.006370149 30 1 0.004468831 -0.001674537 -0.004825745 ------------------------------------------------------------------- Cartesian Forces: Max 0.091333060 RMS 0.026389084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044129112 RMS 0.014031297 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00566 0.00656 0.00769 0.01039 0.01047 Eigenvalues --- 0.01301 0.01424 0.01995 0.02060 0.02520 Eigenvalues --- 0.02878 0.02992 0.03218 0.03490 0.03656 Eigenvalues --- 0.03884 0.04224 0.04260 0.04517 0.04819 Eigenvalues --- 0.04894 0.05385 0.05554 0.05617 0.05778 Eigenvalues --- 0.05816 0.05928 0.06293 0.06328 0.06784 Eigenvalues --- 0.07311 0.07481 0.07492 0.07652 0.07877 Eigenvalues --- 0.08187 0.08382 0.08790 0.08793 0.09565 Eigenvalues --- 0.09843 0.09891 0.11041 0.11347 0.11739 Eigenvalues --- 0.12308 0.12646 0.14327 0.14951 0.17220 Eigenvalues --- 0.18616 0.20635 0.21985 0.21990 0.23450 Eigenvalues --- 0.25429 0.26214 0.26304 0.28670 0.30638 Eigenvalues --- 0.30751 0.31288 0.31374 0.32663 0.32666 Eigenvalues --- 0.33689 0.33689 0.33750 0.33750 0.33777 Eigenvalues --- 0.33777 0.33935 0.33935 0.33988 0.33988 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.49672 RFO step: Lambda=-1.42168351D-01 EMin= 5.65724193D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.04010672 RMS(Int)= 0.00134354 Iteration 2 RMS(Cart)= 0.00175969 RMS(Int)= 0.00064585 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00064584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064584 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93907 0.00768 0.00000 0.01262 0.01296 2.95204 R2 2.83459 0.01890 0.00000 0.02154 0.02205 2.85664 R3 2.05980 0.00228 0.00000 0.00240 0.00240 2.06220 R4 2.05980 0.00268 0.00000 0.00283 0.00283 2.06263 R5 2.82509 0.00075 0.00000 -0.00028 -0.00065 2.82444 R6 2.07707 0.00224 0.00000 0.00241 0.00241 2.07949 R7 2.07859 -0.00364 0.00000 -0.00394 -0.00394 2.07465 R8 2.87784 0.00809 0.00000 0.00794 0.00737 2.88521 R9 2.54000 -0.00316 0.00000 -0.00142 -0.00102 2.53899 R10 3.07145 -0.01201 0.00000 -0.01965 -0.01994 3.05151 R11 3.00212 0.00119 0.00000 -0.00004 -0.00045 3.00167 R12 2.07755 0.00053 0.00000 0.00057 0.00057 2.07812 R13 2.83459 0.04321 0.00000 0.04945 0.04987 2.88446 R14 2.07350 0.00813 0.00000 0.00872 0.00872 2.08222 R15 2.07440 -0.00348 0.00000 -0.00374 -0.00374 2.07066 R16 2.05980 0.00962 0.00000 0.01015 0.01015 2.06995 R17 2.05980 0.00626 0.00000 0.00660 0.00660 2.06640 R18 2.87784 0.00809 0.00000 0.00794 0.00737 2.88521 R19 3.07145 -0.01201 0.00000 -0.01965 -0.01994 3.05151 R20 2.07755 0.00053 0.00000 0.00057 0.00057 2.07812 R21 2.82509 0.00075 0.00000 -0.00028 -0.00065 2.82444 R22 2.93907 0.00768 0.00000 0.01262 0.01296 2.95204 R23 2.07707 0.00224 0.00000 0.00241 0.00241 2.07949 R24 2.07859 -0.00364 0.00000 -0.00394 -0.00394 2.07465 R25 2.83459 0.01890 0.00000 0.02154 0.02205 2.85664 R26 2.05980 0.00268 0.00000 0.00283 0.00283 2.06263 R27 2.05980 0.00228 0.00000 0.00240 0.00240 2.06220 R28 2.83459 0.04321 0.00000 0.04945 0.04987 2.88446 R29 2.05980 0.00626 0.00000 0.00660 0.00660 2.06640 R30 2.05980 0.00962 0.00000 0.01015 0.01015 2.06995 R31 2.07350 0.00813 0.00000 0.00872 0.00872 2.08222 R32 2.07440 -0.00348 0.00000 -0.00374 -0.00374 2.07066 A1 1.64262 0.03970 0.00000 0.07308 0.07413 1.71676 A2 1.91063 -0.00386 0.00000 -0.00035 -0.00049 1.91015 A3 1.91063 -0.01729 0.00000 -0.02744 -0.02701 1.88362 A4 2.03339 -0.01696 0.00000 -0.02606 -0.02707 2.00632 A5 2.03339 -0.00849 0.00000 -0.02203 -0.02226 2.01112 A6 1.91063 0.00921 0.00000 0.00988 0.00938 1.92002 A7 1.88754 -0.01970 0.00000 -0.02511 -0.02468 1.86285 A8 1.92965 0.01745 0.00000 0.02689 0.02693 1.95658 A9 1.91598 -0.00463 0.00000 -0.01022 -0.01053 1.90544 A10 1.91790 0.00115 0.00000 0.00519 0.00529 1.92319 A11 1.95969 0.00979 0.00000 0.00642 0.00588 1.96557 A12 1.85349 -0.00300 0.00000 -0.00165 -0.00156 1.85193 A13 2.18346 0.00660 0.00000 0.00172 0.00095 2.18441 A14 2.41403 -0.00829 0.00000 -0.00399 -0.00313 2.41090 A15 1.65117 0.00053 0.00000 0.00002 -0.00011 1.65106 A16 1.81261 0.01180 0.00000 0.02540 0.02544 1.83805 A17 1.49042 -0.00053 0.00000 -0.00002 0.00011 1.49053 A18 2.00499 -0.00346 0.00000 -0.00510 -0.00505 1.99994 A19 2.24261 -0.01746 0.00000 -0.03099 -0.03099 2.21162 A20 1.91951 0.00404 0.00000 0.00328 0.00310 1.92261 A21 1.94137 0.00594 0.00000 0.01057 0.01046 1.95183 A22 1.92616 0.00467 0.00000 0.00579 0.00576 1.93192 A23 1.92374 -0.02071 0.00000 -0.03555 -0.03633 1.88741 A24 1.75852 0.02928 0.00000 0.05211 0.05172 1.81023 A25 1.62100 0.03204 0.00000 0.06783 0.06860 1.68961 A26 2.36105 -0.04413 0.00000 -0.08487 -0.08435 2.27670 A27 1.84741 -0.00630 0.00000 -0.01219 -0.01055 1.83686 A28 2.08610 -0.04324 0.00000 -0.06589 -0.06521 2.02089 A29 2.04812 -0.00053 0.00000 -0.00539 -0.00431 2.04380 A30 2.04812 -0.01286 0.00000 -0.02950 -0.02875 2.01936 A31 1.64877 0.03437 0.00000 0.06477 0.06399 1.71276 A32 1.64877 0.03724 0.00000 0.06960 0.06871 1.71747 A33 1.91063 -0.00210 0.00000 -0.00671 -0.00995 1.90069 A34 1.49042 -0.00053 0.00000 -0.00002 0.00011 1.49053 A35 2.24261 -0.01746 0.00000 -0.03099 -0.03099 2.21162 A36 1.94137 0.00594 0.00000 0.01057 0.01046 1.95183 A37 1.81261 0.01180 0.00000 0.02540 0.02544 1.83805 A38 2.00499 -0.00346 0.00000 -0.00510 -0.00505 1.99994 A39 1.91951 0.00404 0.00000 0.00328 0.00310 1.92261 A40 1.65117 0.00053 0.00000 0.00002 -0.00011 1.65106 A41 2.41403 -0.00829 0.00000 -0.00399 -0.00313 2.41090 A42 2.18346 0.00660 0.00000 0.00172 0.00095 2.18441 A43 1.88754 -0.01970 0.00000 -0.02511 -0.02468 1.86285 A44 1.91790 0.00115 0.00000 0.00519 0.00529 1.92319 A45 1.95969 0.00979 0.00000 0.00642 0.00588 1.96557 A46 1.92965 0.01745 0.00000 0.02689 0.02693 1.95658 A47 1.91598 -0.00463 0.00000 -0.01022 -0.01053 1.90544 A48 1.85349 -0.00300 0.00000 -0.00165 -0.00156 1.85193 A49 1.64262 0.03970 0.00000 0.07308 0.07413 1.71676 A50 1.91063 -0.01729 0.00000 -0.02744 -0.02701 1.88362 A51 1.91063 -0.00386 0.00000 -0.00035 -0.00049 1.91015 A52 2.03339 -0.00849 0.00000 -0.02203 -0.02226 2.01112 A53 2.03339 -0.01696 0.00000 -0.02606 -0.02707 2.00632 A54 1.91063 0.00921 0.00000 0.00988 0.00938 1.92002 A55 2.08610 -0.04324 0.00000 -0.06589 -0.06521 2.02089 A56 2.04812 -0.01286 0.00000 -0.02950 -0.02875 2.01936 A57 2.04812 -0.00053 0.00000 -0.00539 -0.00431 2.04380 A58 1.64877 0.03724 0.00000 0.06960 0.06871 1.71747 A59 1.64877 0.03437 0.00000 0.06477 0.06399 1.71276 A60 1.91063 -0.00210 0.00000 -0.00671 -0.00995 1.90069 A61 1.92616 0.00467 0.00000 0.00579 0.00576 1.93192 A62 1.92374 -0.02071 0.00000 -0.03555 -0.03633 1.88741 A63 1.75852 0.02928 0.00000 0.05211 0.05172 1.81023 A64 1.62100 0.03204 0.00000 0.06783 0.06860 1.68961 A65 2.36105 -0.04413 0.00000 -0.08487 -0.08435 2.27670 A66 1.84741 -0.00630 0.00000 -0.01219 -0.01055 1.83686 D1 1.12401 0.00291 0.00000 -0.00781 -0.00818 1.11582 D2 -3.05867 0.00243 0.00000 -0.00108 -0.00143 -3.06010 D3 -1.01946 0.00632 0.00000 0.00669 0.00620 -1.01326 D4 -3.06478 0.00102 0.00000 -0.00368 -0.00344 -3.06822 D5 -0.96428 0.00054 0.00000 0.00306 0.00332 -0.96096 D6 1.07493 0.00443 0.00000 0.01082 0.01095 1.08588 D7 -0.97039 -0.00066 0.00000 -0.00859 -0.00858 -0.97896 D8 1.13012 -0.00114 0.00000 -0.00186 -0.00182 1.12830 D9 -3.11386 0.00276 0.00000 0.00591 0.00581 -3.10805 D10 -1.31838 0.01045 0.00000 0.02635 0.02542 -1.29296 D11 2.98936 -0.00252 0.00000 -0.00696 -0.00755 2.98181 D12 0.65707 0.01711 0.00000 0.04625 0.04617 0.70323 D13 2.97230 -0.00293 0.00000 -0.00766 -0.00791 2.96438 D14 0.99685 -0.01590 0.00000 -0.04097 -0.04088 0.95597 D15 -1.33544 0.00374 0.00000 0.01225 0.01284 -1.32261 D16 0.67413 0.01084 0.00000 0.03022 0.02958 0.70371 D17 -1.30132 -0.00213 0.00000 -0.00309 -0.00338 -1.30470 D18 2.64958 0.01750 0.00000 0.05012 0.05033 2.69991 D19 -1.04720 0.01979 0.00000 0.04451 0.04474 -1.00246 D20 1.73710 0.01458 0.00000 0.03338 0.03353 1.77063 D21 3.12815 0.00997 0.00000 0.02410 0.02411 -3.13093 D22 -0.37073 0.00475 0.00000 0.01297 0.01290 -0.35783 D23 1.06942 0.00682 0.00000 0.01873 0.01882 1.08824 D24 -2.42946 0.00161 0.00000 0.00760 0.00762 -2.42185 D25 0.66236 0.01149 0.00000 0.02145 0.02156 0.68392 D26 2.90607 -0.00560 0.00000 -0.00823 -0.00806 2.89801 D27 -1.43469 0.00041 0.00000 0.00298 0.00307 -1.43162 D28 -2.24371 0.01709 0.00000 0.02968 0.02962 -2.21409 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.94242 0.00600 0.00000 0.01121 0.01113 1.95355 D31 -2.85044 0.00281 0.00000 0.00857 0.00878 -2.84166 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.85044 -0.00281 0.00000 -0.00857 -0.00878 2.84166 D35 -0.56026 -0.02306 0.00000 -0.04874 -0.04906 -0.60932 D36 1.20553 0.00678 0.00000 0.01632 0.01594 1.22147 D37 -3.13192 0.00626 0.00000 0.01475 0.01441 -3.11751 D38 -2.22165 -0.02646 0.00000 -0.05964 -0.05913 -2.28078 D39 -0.45587 0.00338 0.00000 0.00541 0.00587 -0.44999 D40 1.48987 0.00286 0.00000 0.00385 0.00434 1.49421 D41 1.59375 -0.01796 0.00000 -0.03786 -0.03781 1.55594 D42 -2.92364 0.01188 0.00000 0.02719 0.02719 -2.89646 D43 -0.97791 0.01136 0.00000 0.02563 0.02566 -0.95225 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.81614 -0.01268 0.00000 -0.02897 -0.02858 -1.84472 D46 2.00588 -0.00339 0.00000 -0.00453 -0.00443 2.00145 D47 1.81614 0.01268 0.00000 0.02897 0.02858 1.84472 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.46117 0.00930 0.00000 0.02444 0.02415 -2.43702 D50 -2.00588 0.00339 0.00000 0.00453 0.00443 -2.00145 D51 2.46117 -0.00930 0.00000 -0.02444 -0.02415 2.43702 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.08851 -0.01078 0.00000 -0.01546 -0.01559 1.07292 D54 -3.01272 -0.00708 0.00000 -0.00630 -0.00783 -3.02055 D55 -1.09345 -0.00121 0.00000 0.00191 0.00329 -1.09016 D56 -0.88055 -0.00283 0.00000 -0.00676 -0.00741 -0.88796 D57 1.30141 0.00087 0.00000 0.00239 0.00035 1.30176 D58 -3.06250 0.00674 0.00000 0.01061 0.01147 -3.05103 D59 -2.90621 -0.00577 0.00000 -0.01944 -0.01899 -2.92519 D60 -0.72426 -0.00207 0.00000 -0.01028 -0.01123 -0.73548 D61 1.19502 0.00380 0.00000 -0.00207 -0.00011 1.19491 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.90607 0.00560 0.00000 0.00823 0.00806 -2.89801 D64 2.24371 -0.01709 0.00000 -0.02968 -0.02962 2.21409 D65 -0.66236 -0.01149 0.00000 -0.02145 -0.02156 -0.68392 D66 -1.94242 -0.00600 0.00000 -0.01121 -0.01113 -1.95355 D67 1.43469 -0.00041 0.00000 -0.00298 -0.00307 1.43162 D68 2.22165 0.02646 0.00000 0.05964 0.05913 2.28078 D69 0.45587 -0.00338 0.00000 -0.00541 -0.00587 0.44999 D70 -1.48987 -0.00286 0.00000 -0.00385 -0.00434 -1.49421 D71 0.56026 0.02306 0.00000 0.04874 0.04906 0.60932 D72 -1.20553 -0.00678 0.00000 -0.01632 -0.01594 -1.22147 D73 3.13192 -0.00626 0.00000 -0.01475 -0.01441 3.11751 D74 -1.59375 0.01796 0.00000 0.03786 0.03781 -1.55594 D75 2.92364 -0.01188 0.00000 -0.02719 -0.02719 2.89646 D76 0.97791 -0.01136 0.00000 -0.02563 -0.02566 0.95225 D77 -1.73710 -0.01458 0.00000 -0.03338 -0.03353 -1.77063 D78 0.37073 -0.00475 0.00000 -0.01297 -0.01290 0.35783 D79 2.42946 -0.00161 0.00000 -0.00760 -0.00762 2.42185 D80 1.04720 -0.01979 0.00000 -0.04451 -0.04474 1.00246 D81 -3.12815 -0.00997 0.00000 -0.02410 -0.02411 3.13093 D82 -1.06942 -0.00682 0.00000 -0.01873 -0.01882 -1.08824 D83 -1.12401 -0.00291 0.00000 0.00781 0.00818 -1.11582 D84 0.97039 0.00066 0.00000 0.00859 0.00858 0.97896 D85 3.06478 -0.00102 0.00000 0.00368 0.00344 3.06822 D86 3.05867 -0.00243 0.00000 0.00108 0.00143 3.06010 D87 -1.13012 0.00114 0.00000 0.00186 0.00182 -1.12830 D88 0.96428 -0.00054 0.00000 -0.00306 -0.00332 0.96096 D89 1.01946 -0.00632 0.00000 -0.00669 -0.00620 1.01326 D90 3.11386 -0.00276 0.00000 -0.00591 -0.00581 3.10805 D91 -1.07493 -0.00443 0.00000 -0.01082 -0.01095 -1.08588 D92 1.31838 -0.01045 0.00000 -0.02635 -0.02542 1.29296 D93 -0.65707 -0.01711 0.00000 -0.04625 -0.04617 -0.70323 D94 -2.98936 0.00252 0.00000 0.00696 0.00755 -2.98181 D95 -0.67413 -0.01084 0.00000 -0.03022 -0.02958 -0.70371 D96 -2.64958 -0.01750 0.00000 -0.05012 -0.05033 -2.69991 D97 1.30132 0.00213 0.00000 0.00309 0.00338 1.30470 D98 -2.97230 0.00293 0.00000 0.00766 0.00791 -2.96438 D99 1.33544 -0.00374 0.00000 -0.01225 -0.01284 1.32261 D100 -0.99685 0.01590 0.00000 0.04097 0.04088 -0.95597 D101 -1.08851 0.01078 0.00000 0.01546 0.01559 -1.07292 D102 0.88055 0.00283 0.00000 0.00676 0.00741 0.88796 D103 2.90621 0.00577 0.00000 0.01944 0.01899 2.92519 D104 1.09345 0.00121 0.00000 -0.00191 -0.00329 1.09016 D105 3.06250 -0.00674 0.00000 -0.01061 -0.01147 3.05103 D106 -1.19502 -0.00380 0.00000 0.00207 0.00011 -1.19491 D107 3.01272 0.00708 0.00000 0.00630 0.00783 3.02055 D108 -1.30141 -0.00087 0.00000 -0.00239 -0.00035 -1.30176 D109 0.72426 0.00207 0.00000 0.01028 0.01123 0.73548 Item Value Threshold Converged? Maximum Force 0.044129 0.000450 NO RMS Force 0.014031 0.000300 NO Maximum Displacement 0.158493 0.001800 NO RMS Displacement 0.040290 0.001200 NO Predicted change in Energy=-6.450516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012226 -0.030887 0.020666 2 6 0 -0.023158 0.015805 1.581717 3 6 0 1.397951 0.011519 2.044698 4 6 0 2.428498 -1.064035 1.709686 5 6 0 2.149705 -1.456388 0.168297 6 6 0 0.657195 -1.388087 -0.144134 7 1 0 0.691587 -1.804605 -1.156640 8 1 0 0.313737 -2.163341 0.546334 9 1 0 2.454275 -0.605957 -0.462664 10 1 0 2.883421 -2.244122 -0.036135 11 6 0 3.501243 -0.022229 2.245335 12 6 0 2.305341 0.892740 2.497782 13 6 0 2.387668 2.357102 2.785505 14 6 0 3.143183 3.009772 1.584035 15 6 0 4.477214 2.321762 1.763302 16 6 0 4.526441 0.851802 1.355064 17 1 0 4.087177 0.979852 0.352687 18 1 0 5.381826 0.182228 1.211384 19 1 0 4.819360 2.212339 2.796109 20 1 0 5.310415 2.681014 1.149661 21 1 0 2.605987 2.752069 0.669496 22 1 0 3.162978 4.093246 1.712746 23 1 0 1.378476 2.775723 2.916675 24 1 0 2.930915 2.575025 3.714314 25 1 0 4.002014 -0.382429 3.155726 26 1 0 2.376888 -1.960685 2.344259 27 1 0 -0.542359 0.910287 1.957552 28 1 0 -0.591588 -0.845888 1.955436 29 1 0 -1.004514 0.045946 -0.368192 30 1 0 0.609928 0.813577 -0.327188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562150 0.000000 3 C 2.453311 1.494630 0.000000 4 C 3.123868 2.681986 1.526787 0.000000 5 C 2.573454 2.981014 2.498152 1.614789 0.000000 6 C 1.511666 2.326447 2.701592 2.584409 1.526389 7 H 2.234649 3.365019 3.747776 3.432365 2.000706 8 H 2.216889 2.436020 2.854931 2.652183 2.003366 9 H 2.554979 3.271660 2.789975 2.220271 1.101866 10 H 3.625658 4.021557 3.409458 2.155795 1.095745 11 C 4.137930 3.586536 2.113109 1.588415 2.863137 12 C 3.499652 2.651433 1.343575 2.113109 3.311967 13 C 4.357701 3.569714 2.651433 3.586536 4.631319 14 C 4.636013 4.357701 3.499652 4.137930 4.789352 15 C 5.339275 5.060016 3.859828 3.957744 4.715480 16 C 4.789352 4.631319 3.311967 2.863137 3.519237 17 H 4.211539 4.397131 3.321522 2.961442 3.118183 18 H 5.504165 5.420212 4.073673 3.244013 3.770901 19 H 5.986959 5.454309 4.136939 4.198948 5.243282 20 H 6.058039 5.978044 4.820236 4.758620 5.298231 21 H 3.859200 3.902780 3.295626 3.959312 4.262688 22 H 5.458831 5.176307 4.459373 5.209320 5.848972 23 H 4.258000 3.371029 2.898543 4.159701 5.104816 24 H 5.380758 4.452429 3.421865 4.184939 5.425570 25 H 5.086314 4.340289 2.858448 2.243117 3.675482 26 H 3.835992 3.201282 2.222081 1.099694 2.245158 27 H 2.223713 1.100417 2.140135 3.575664 4.006219 28 H 2.184525 1.097858 2.168266 3.037910 3.328853 29 H 1.091272 2.183143 3.405152 4.163557 3.534675 30 H 1.091499 2.163599 2.624905 3.313832 2.787322 6 7 8 9 10 6 C 0.000000 7 H 1.095372 0.000000 8 H 1.093494 1.780895 0.000000 9 H 1.985620 2.241747 2.832919 0.000000 10 H 2.387581 2.500569 2.636110 1.746333 0.000000 11 C 3.957744 4.758620 4.198948 2.961442 3.244013 12 C 3.859828 4.820236 4.136939 3.321522 4.073673 13 C 5.060016 5.978044 5.454309 4.397131 5.420212 14 C 5.339275 6.058039 5.986959 4.211539 5.504165 15 C 5.656309 6.315373 6.239528 4.197468 5.159985 16 C 4.715480 5.298231 5.243282 3.118183 3.770901 17 H 4.197468 4.643415 4.914877 2.417841 3.463267 18 H 5.159985 5.617239 5.624012 3.463267 3.699392 19 H 6.239528 6.985597 6.671484 4.914877 5.624012 20 H 6.315373 6.839106 6.985597 4.643415 5.617239 21 H 4.647653 5.269059 5.425019 3.546990 5.053396 22 H 6.306501 7.008979 6.973060 5.226583 6.580195 23 H 5.217865 6.167911 5.580908 4.900310 6.015214 24 H 5.980274 6.922568 6.271988 5.271904 6.106742 25 H 4.805022 5.619432 4.856332 3.941853 3.860717 26 H 3.078524 3.888559 2.744120 3.117706 2.450140 27 H 3.337444 4.311781 3.488785 4.139596 5.065674 28 H 2.502325 3.500099 2.130930 3.896416 4.242299 29 H 2.206338 2.631150 2.730401 3.520955 4.524457 30 H 2.209766 2.747642 3.116539 2.331319 3.821388 11 12 13 14 15 11 C 0.000000 12 C 1.526787 0.000000 13 C 2.681986 1.494630 0.000000 14 C 3.123868 2.453311 1.562150 0.000000 15 C 2.584409 2.701592 2.326447 1.511666 0.000000 16 C 1.614789 2.498152 2.981014 2.573454 1.526389 17 H 2.220271 2.789975 3.271660 2.554979 1.985620 18 H 2.155795 3.409458 4.021557 3.625658 2.387581 19 H 2.652183 2.854931 2.436020 2.216889 1.093494 20 H 3.432365 3.747776 3.365019 2.234649 1.095372 21 H 3.313832 2.624905 2.163599 1.091499 2.209766 22 H 4.163557 3.405152 2.183143 1.091272 2.206338 23 H 3.575664 2.140135 1.100417 2.223713 3.337444 24 H 3.037910 2.168266 1.097858 2.184525 2.502325 25 H 1.099694 2.222081 3.201282 3.835992 3.078524 26 H 2.243117 2.858448 4.340289 5.086314 4.805022 27 H 4.159701 2.898543 3.371029 4.258000 5.217865 28 H 4.184939 3.421865 4.452429 5.380758 5.980274 29 H 5.209320 4.459373 5.176307 5.458831 6.306501 30 H 3.959312 3.295626 3.902780 3.859200 4.647653 16 17 18 19 20 16 C 0.000000 17 H 1.101866 0.000000 18 H 1.095745 1.746333 0.000000 19 H 2.003366 2.832919 2.636110 0.000000 20 H 2.000706 2.241747 2.500569 1.780895 0.000000 21 H 2.787322 2.331319 3.821388 3.116539 2.747642 22 H 3.534675 3.520955 4.524457 2.730401 2.631150 23 H 4.006219 4.139596 5.065674 3.488785 4.311781 24 H 3.328853 3.896416 4.242299 2.130930 3.500099 25 H 2.245158 3.117706 2.450140 2.744120 3.888559 26 H 3.675482 3.941853 3.860717 4.856332 5.619432 27 H 5.104816 4.900310 6.015214 5.580908 6.167911 28 H 5.425570 5.271904 6.106742 6.271988 6.922568 29 H 5.848972 5.226583 6.580195 6.973060 7.008979 30 H 4.262688 3.546990 5.053396 5.425019 5.269059 21 22 23 24 25 21 H 0.000000 22 H 1.788117 0.000000 23 H 2.560695 2.523838 0.000000 24 H 3.067220 2.522919 1.756865 0.000000 25 H 4.237371 4.776802 4.112666 3.194653 0.000000 26 H 5.006733 6.137331 4.874224 4.770395 2.406327 27 H 3.868247 4.890877 2.844183 4.233343 4.874224 28 H 4.982311 6.208921 4.233343 5.215776 4.770395 29 H 4.629862 6.170812 4.890877 6.208921 6.137331 30 H 2.955568 4.629862 3.868247 4.982311 5.006733 26 27 28 29 30 26 H 0.000000 27 H 4.112666 0.000000 28 H 3.194653 1.756865 0.000000 29 H 4.776802 2.523838 2.522919 0.000000 30 H 4.237371 2.560695 3.067220 1.788117 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011646 0.914141 2.318006 2 6 0 1.406681 -0.500077 1.784857 3 6 0 0.461796 -0.819747 0.671787 4 6 0 -1.059548 -0.859766 0.794208 5 6 0 -1.442348 0.376758 1.759618 6 6 0 -0.371167 0.578414 2.828155 7 1 0 -0.884453 1.344328 3.419553 8 1 0 -0.468356 -0.385245 3.335742 9 1 0 -1.255302 1.312628 1.208920 10 1 0 -2.532242 0.308382 1.849696 11 6 0 -1.059548 -0.859766 -0.794208 12 6 0 0.461796 -0.819747 -0.671787 13 6 0 1.406681 -0.500077 -1.784857 14 6 0 1.011646 0.914141 -2.318006 15 6 0 -0.371167 0.578414 -2.828155 16 6 0 -1.442348 0.376758 -1.759618 17 1 0 -1.255302 1.312628 -1.208920 18 1 0 -2.532242 0.308382 -1.849696 19 1 0 -0.468356 -0.385245 -3.335742 20 1 0 -0.884453 1.344328 -3.419553 21 1 0 1.041261 1.610215 -1.477784 22 1 0 1.722649 1.224698 -3.085406 23 1 0 2.445134 -0.530625 -1.422091 24 1 0 1.350113 -1.224448 -2.607888 25 1 0 -1.461165 -1.798269 -1.203163 26 1 0 -1.461165 -1.798269 1.203163 27 1 0 2.445134 -0.530625 1.422091 28 1 0 1.350113 -1.224448 2.607888 29 1 0 1.722649 1.224698 3.085406 30 1 0 1.041261 1.610215 1.477784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6795251 0.7271321 0.6305782 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 737.8437574058 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.68D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.000000 0.000000 -0.026754 Ang= -3.07 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.996844937 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002797872 -0.013422477 0.037925938 2 6 -0.006186306 0.029191623 0.008196370 3 6 0.000078759 -0.006577907 0.008847572 4 6 -0.020529805 0.006988567 -0.024481871 5 6 0.046661442 0.062464627 0.032356037 6 6 0.028365527 -0.057558033 -0.026270157 7 1 -0.019219167 0.000409415 -0.004948928 8 1 -0.027652510 0.001051838 -0.006633629 9 1 0.020197447 0.000392808 0.005129236 10 1 -0.022014590 -0.014957295 -0.013519881 11 6 0.003157760 0.029992975 -0.012654051 12 6 0.001804309 -0.004902122 0.009709184 13 6 -0.030137366 0.005931319 -0.003763020 14 6 -0.005629528 -0.016172468 0.036512018 15 6 0.065446761 -0.021546234 -0.007754528 16 6 -0.065978959 -0.046927187 -0.023888258 17 1 -0.000911172 -0.020107032 -0.005410849 18 1 0.017476204 0.023394571 0.006198903 19 1 -0.000337886 0.027578699 0.007005276 20 1 0.000204235 0.019272640 0.004749685 21 1 0.004969876 0.000716971 -0.005234982 22 1 0.005928110 0.002224845 -0.002444044 23 1 -0.000284762 0.000037767 -0.001264617 24 1 0.000002807 -0.001093080 -0.000895098 25 1 0.003269112 0.000607268 -0.001375181 26 1 0.000375397 -0.002202991 -0.002820088 27 1 0.000517564 0.000816953 -0.000863995 28 1 0.001376316 0.000240817 -0.000209269 29 1 -0.000337327 -0.003859895 -0.005572540 30 1 0.002185624 -0.001986983 -0.006625232 ------------------------------------------------------------------- Cartesian Forces: Max 0.065978959 RMS 0.020195462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033075087 RMS 0.009411155 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.16D-02 DEPred=-6.45D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1283D+00 Trust test= 9.55D-01 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08072623 RMS(Int)= 0.00583498 Iteration 2 RMS(Cart)= 0.00689559 RMS(Int)= 0.00372009 Iteration 3 RMS(Cart)= 0.00003092 RMS(Int)= 0.00372001 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00372001 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95204 0.00128 0.02592 0.00000 0.02811 2.98014 R2 2.85664 0.01057 0.04409 0.00000 0.04674 2.90338 R3 2.06220 0.00203 0.00481 0.00000 0.00481 2.06701 R4 2.06263 0.00177 0.00567 0.00000 0.00567 2.06830 R5 2.82444 -0.00068 -0.00129 0.00000 -0.00306 2.82138 R6 2.07949 0.00013 0.00483 0.00000 0.00483 2.08431 R7 2.07465 -0.00098 -0.00787 0.00000 -0.00787 2.06678 R8 2.88521 0.00256 0.01474 0.00000 0.01182 2.89703 R9 2.53899 -0.00122 -0.00203 0.00000 0.00031 2.53930 R10 3.05151 -0.01528 -0.03988 0.00000 -0.04176 3.00975 R11 3.00167 -0.00029 -0.00090 0.00000 -0.00324 2.99843 R12 2.07812 0.00015 0.00115 0.00000 0.00115 2.07927 R13 2.88446 0.02198 0.09974 0.00000 0.10157 2.98602 R14 2.08222 0.00294 0.01744 0.00000 0.01744 2.09967 R15 2.07066 -0.00146 -0.00748 0.00000 -0.00748 2.06318 R16 2.06995 0.00382 0.02030 0.00000 0.02030 2.09026 R17 2.06640 0.00375 0.01321 0.00000 0.01321 2.07961 R18 2.88521 0.00256 0.01474 0.00000 0.01182 2.89703 R19 3.05151 -0.01528 -0.03988 0.00000 -0.04176 3.00975 R20 2.07812 0.00015 0.00115 0.00000 0.00115 2.07927 R21 2.82444 -0.00068 -0.00129 0.00000 -0.00306 2.82138 R22 2.95204 0.00128 0.02592 0.00000 0.02811 2.98014 R23 2.07949 0.00013 0.00483 0.00000 0.00483 2.08431 R24 2.07465 -0.00098 -0.00787 0.00000 -0.00787 2.06678 R25 2.85664 0.01057 0.04409 0.00000 0.04674 2.90338 R26 2.06263 0.00177 0.00567 0.00000 0.00567 2.06830 R27 2.06220 0.00203 0.00481 0.00000 0.00481 2.06701 R28 2.88446 0.02198 0.09974 0.00000 0.10157 2.98602 R29 2.06640 0.00375 0.01321 0.00000 0.01321 2.07961 R30 2.06995 0.00382 0.02030 0.00000 0.02030 2.09026 R31 2.08222 0.00294 0.01744 0.00000 0.01744 2.09967 R32 2.07066 -0.00146 -0.00748 0.00000 -0.00748 2.06318 A1 1.71676 0.02614 0.14827 0.00000 0.15333 1.87009 A2 1.91015 -0.00161 -0.00097 0.00000 -0.00157 1.90858 A3 1.88362 -0.00929 -0.05402 0.00000 -0.05097 1.83265 A4 2.00632 -0.01112 -0.05413 0.00000 -0.05961 1.94671 A5 2.01112 -0.00731 -0.04453 0.00000 -0.04604 1.96508 A6 1.92002 0.00501 0.01876 0.00000 0.01532 1.93534 A7 1.86285 -0.01144 -0.04937 0.00000 -0.04693 1.81593 A8 1.95658 0.00950 0.05386 0.00000 0.05394 2.01052 A9 1.90544 -0.00326 -0.02107 0.00000 -0.02273 1.88271 A10 1.92319 0.00228 0.01059 0.00000 0.01145 1.93464 A11 1.96557 0.00433 0.01176 0.00000 0.00827 1.97384 A12 1.85193 -0.00089 -0.00312 0.00000 -0.00257 1.84936 A13 2.18441 0.00166 0.00190 0.00000 -0.00271 2.18171 A14 2.41090 -0.00262 -0.00625 0.00000 -0.00111 2.40979 A15 1.65106 0.00009 -0.00021 0.00000 -0.00094 1.65012 A16 1.83805 0.00876 0.05087 0.00000 0.05088 1.88893 A17 1.49053 -0.00009 0.00021 0.00000 0.00094 1.49147 A18 1.99994 -0.00256 -0.01010 0.00000 -0.00992 1.99002 A19 2.21162 -0.01204 -0.06199 0.00000 -0.06170 2.14992 A20 1.92261 0.00237 0.00619 0.00000 0.00510 1.92770 A21 1.95183 0.00396 0.02093 0.00000 0.02025 1.97208 A22 1.93192 0.00297 0.01152 0.00000 0.01059 1.94252 A23 1.88741 -0.01276 -0.07267 0.00000 -0.07660 1.81081 A24 1.81023 0.02181 0.10343 0.00000 0.10130 1.91154 A25 1.68961 0.02233 0.13721 0.00000 0.14114 1.83075 A26 2.27670 -0.03308 -0.16870 0.00000 -0.16458 2.11212 A27 1.83686 -0.00259 -0.02110 0.00000 -0.01120 1.82566 A28 2.02089 -0.02551 -0.13042 0.00000 -0.12505 1.89584 A29 2.04380 -0.00192 -0.00863 0.00000 -0.00194 2.04187 A30 2.01936 -0.00956 -0.05750 0.00000 -0.05208 1.96729 A31 1.71276 0.02327 0.12798 0.00000 0.12166 1.83442 A32 1.71747 0.02395 0.13741 0.00000 0.13058 1.84805 A33 1.90069 -0.00224 -0.01989 0.00000 -0.03801 1.86267 A34 1.49053 -0.00009 0.00021 0.00000 0.00094 1.49147 A35 2.21162 -0.01204 -0.06199 0.00000 -0.06170 2.14992 A36 1.95183 0.00396 0.02093 0.00000 0.02025 1.97208 A37 1.83805 0.00876 0.05087 0.00000 0.05088 1.88893 A38 1.99994 -0.00256 -0.01010 0.00000 -0.00992 1.99002 A39 1.92261 0.00237 0.00619 0.00000 0.00510 1.92770 A40 1.65106 0.00009 -0.00021 0.00000 -0.00094 1.65012 A41 2.41090 -0.00262 -0.00625 0.00000 -0.00111 2.40979 A42 2.18441 0.00166 0.00190 0.00000 -0.00271 2.18171 A43 1.86285 -0.01144 -0.04937 0.00000 -0.04693 1.81593 A44 1.92319 0.00228 0.01059 0.00000 0.01145 1.93464 A45 1.96557 0.00433 0.01176 0.00000 0.00827 1.97384 A46 1.95658 0.00950 0.05386 0.00000 0.05394 2.01052 A47 1.90544 -0.00326 -0.02107 0.00000 -0.02273 1.88271 A48 1.85193 -0.00089 -0.00312 0.00000 -0.00257 1.84936 A49 1.71676 0.02614 0.14827 0.00000 0.15333 1.87009 A50 1.88362 -0.00929 -0.05402 0.00000 -0.05097 1.83265 A51 1.91015 -0.00161 -0.00097 0.00000 -0.00157 1.90858 A52 2.01112 -0.00731 -0.04453 0.00000 -0.04604 1.96508 A53 2.00632 -0.01112 -0.05413 0.00000 -0.05961 1.94671 A54 1.92002 0.00501 0.01876 0.00000 0.01532 1.93534 A55 2.02089 -0.02551 -0.13042 0.00000 -0.12505 1.89584 A56 2.01936 -0.00956 -0.05750 0.00000 -0.05208 1.96729 A57 2.04380 -0.00192 -0.00863 0.00000 -0.00194 2.04187 A58 1.71747 0.02395 0.13741 0.00000 0.13058 1.84805 A59 1.71276 0.02327 0.12798 0.00000 0.12166 1.83442 A60 1.90069 -0.00224 -0.01989 0.00000 -0.03801 1.86267 A61 1.93192 0.00297 0.01152 0.00000 0.01059 1.94252 A62 1.88741 -0.01276 -0.07267 0.00000 -0.07660 1.81081 A63 1.81023 0.02181 0.10343 0.00000 0.10130 1.91154 A64 1.68961 0.02233 0.13721 0.00000 0.14114 1.83075 A65 2.27670 -0.03308 -0.16870 0.00000 -0.16458 2.11212 A66 1.83686 -0.00259 -0.02110 0.00000 -0.01120 1.82566 D1 1.11582 -0.00028 -0.01637 0.00000 -0.01914 1.09668 D2 -3.06010 0.00068 -0.00285 0.00000 -0.00514 -3.06523 D3 -1.01326 0.00321 0.01240 0.00000 0.00922 -1.00404 D4 -3.06822 -0.00047 -0.00688 0.00000 -0.00578 -3.07400 D5 -0.96096 0.00050 0.00664 0.00000 0.00823 -0.95273 D6 1.08588 0.00302 0.02189 0.00000 0.02259 1.10846 D7 -0.97896 -0.00085 -0.01715 0.00000 -0.01748 -0.99645 D8 1.12830 0.00012 -0.00364 0.00000 -0.00348 1.12482 D9 -3.10805 0.00265 0.01162 0.00000 0.01088 -3.09717 D10 -1.29296 0.00699 0.05083 0.00000 0.04536 -1.24760 D11 2.98181 -0.00308 -0.01510 0.00000 -0.01794 2.96387 D12 0.70323 0.01284 0.09233 0.00000 0.09146 0.79469 D13 2.96438 -0.00219 -0.01583 0.00000 -0.01701 2.94737 D14 0.95597 -0.01227 -0.08176 0.00000 -0.08031 0.87566 D15 -1.32261 0.00365 0.02567 0.00000 0.02909 -1.29352 D16 0.70371 0.00868 0.05917 0.00000 0.05492 0.75864 D17 -1.30470 -0.00139 -0.00677 0.00000 -0.00837 -1.31307 D18 2.69991 0.01452 0.10067 0.00000 0.10102 2.80093 D19 -1.00246 0.01361 0.08947 0.00000 0.09059 -0.91187 D20 1.77063 0.00958 0.06706 0.00000 0.06786 1.83849 D21 -3.13093 0.00784 0.04821 0.00000 0.04806 -3.08287 D22 -0.35783 0.00381 0.02580 0.00000 0.02533 -0.33250 D23 1.08824 0.00466 0.03765 0.00000 0.03807 1.12631 D24 -2.42185 0.00063 0.01523 0.00000 0.01534 -2.40650 D25 0.68392 0.00833 0.04312 0.00000 0.04383 0.72775 D26 2.89801 -0.00332 -0.01612 0.00000 -0.01490 2.88312 D27 -1.43162 0.00076 0.00614 0.00000 0.00685 -1.42477 D28 -2.21409 0.01165 0.05924 0.00000 0.05873 -2.15537 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.95355 0.00408 0.02226 0.00000 0.02174 1.97530 D31 -2.84166 0.00287 0.01756 0.00000 0.01878 -2.82289 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.84166 -0.00287 -0.01756 0.00000 -0.01878 2.82289 D35 -0.60932 -0.01678 -0.09813 0.00000 -0.09943 -0.70875 D36 1.22147 0.00423 0.03188 0.00000 0.02975 1.25122 D37 -3.11751 0.00610 0.02882 0.00000 0.02692 -3.09059 D38 -2.28078 -0.01925 -0.11826 0.00000 -0.11469 -2.39547 D39 -0.44999 0.00176 0.01175 0.00000 0.01449 -0.43550 D40 1.49421 0.00363 0.00869 0.00000 0.01166 1.50588 D41 1.55594 -0.01301 -0.07563 0.00000 -0.07495 1.48099 D42 -2.89646 0.00800 0.05438 0.00000 0.05423 -2.84223 D43 -0.95225 0.00986 0.05132 0.00000 0.05140 -0.90085 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.84472 -0.00940 -0.05716 0.00000 -0.05490 -1.89962 D46 2.00145 -0.00243 -0.00886 0.00000 -0.00837 1.99308 D47 1.84472 0.00940 0.05716 0.00000 0.05490 1.89962 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.43702 0.00697 0.04830 0.00000 0.04653 -2.39049 D50 -2.00145 0.00243 0.00886 0.00000 0.00837 -1.99308 D51 2.43702 -0.00697 -0.04830 0.00000 -0.04653 2.39049 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.07292 -0.00615 -0.03117 0.00000 -0.03228 1.04064 D54 -3.02055 -0.00558 -0.01565 0.00000 -0.02383 -3.04439 D55 -1.09016 0.00202 0.00658 0.00000 0.01361 -1.07655 D56 -0.88796 -0.00309 -0.01482 0.00000 -0.01873 -0.90669 D57 1.30176 -0.00253 0.00070 0.00000 -0.01029 1.29147 D58 -3.05103 0.00507 0.02293 0.00000 0.02716 -3.02388 D59 -2.92519 -0.00342 -0.03797 0.00000 -0.03514 -2.96033 D60 -0.73548 -0.00285 -0.02245 0.00000 -0.02669 -0.76217 D61 1.19491 0.00474 -0.00022 0.00000 0.01075 1.20566 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.89801 0.00332 0.01612 0.00000 0.01490 -2.88312 D64 2.21409 -0.01165 -0.05924 0.00000 -0.05873 2.15537 D65 -0.68392 -0.00833 -0.04312 0.00000 -0.04383 -0.72775 D66 -1.95355 -0.00408 -0.02226 0.00000 -0.02174 -1.97530 D67 1.43162 -0.00076 -0.00614 0.00000 -0.00685 1.42477 D68 2.28078 0.01925 0.11826 0.00000 0.11469 2.39547 D69 0.44999 -0.00176 -0.01175 0.00000 -0.01449 0.43550 D70 -1.49421 -0.00363 -0.00869 0.00000 -0.01166 -1.50588 D71 0.60932 0.01678 0.09813 0.00000 0.09943 0.70875 D72 -1.22147 -0.00423 -0.03188 0.00000 -0.02975 -1.25122 D73 3.11751 -0.00610 -0.02882 0.00000 -0.02692 3.09059 D74 -1.55594 0.01301 0.07563 0.00000 0.07495 -1.48099 D75 2.89646 -0.00800 -0.05438 0.00000 -0.05423 2.84223 D76 0.95225 -0.00986 -0.05132 0.00000 -0.05140 0.90085 D77 -1.77063 -0.00958 -0.06706 0.00000 -0.06786 -1.83849 D78 0.35783 -0.00381 -0.02580 0.00000 -0.02533 0.33250 D79 2.42185 -0.00063 -0.01523 0.00000 -0.01534 2.40650 D80 1.00246 -0.01361 -0.08947 0.00000 -0.09059 0.91187 D81 3.13093 -0.00784 -0.04821 0.00000 -0.04806 3.08287 D82 -1.08824 -0.00466 -0.03765 0.00000 -0.03807 -1.12631 D83 -1.11582 0.00028 0.01637 0.00000 0.01914 -1.09668 D84 0.97896 0.00085 0.01715 0.00000 0.01748 0.99645 D85 3.06822 0.00047 0.00688 0.00000 0.00578 3.07400 D86 3.06010 -0.00068 0.00285 0.00000 0.00514 3.06523 D87 -1.12830 -0.00012 0.00364 0.00000 0.00348 -1.12482 D88 0.96096 -0.00050 -0.00664 0.00000 -0.00823 0.95273 D89 1.01326 -0.00321 -0.01240 0.00000 -0.00922 1.00404 D90 3.10805 -0.00265 -0.01162 0.00000 -0.01088 3.09717 D91 -1.08588 -0.00302 -0.02189 0.00000 -0.02259 -1.10846 D92 1.29296 -0.00699 -0.05083 0.00000 -0.04536 1.24760 D93 -0.70323 -0.01284 -0.09233 0.00000 -0.09146 -0.79469 D94 -2.98181 0.00308 0.01510 0.00000 0.01794 -2.96387 D95 -0.70371 -0.00868 -0.05917 0.00000 -0.05492 -0.75864 D96 -2.69991 -0.01452 -0.10067 0.00000 -0.10102 -2.80093 D97 1.30470 0.00139 0.00677 0.00000 0.00837 1.31307 D98 -2.96438 0.00219 0.01583 0.00000 0.01701 -2.94737 D99 1.32261 -0.00365 -0.02567 0.00000 -0.02909 1.29352 D100 -0.95597 0.01227 0.08176 0.00000 0.08031 -0.87566 D101 -1.07292 0.00615 0.03117 0.00000 0.03228 -1.04064 D102 0.88796 0.00309 0.01482 0.00000 0.01873 0.90669 D103 2.92519 0.00342 0.03797 0.00000 0.03514 2.96033 D104 1.09016 -0.00202 -0.00658 0.00000 -0.01361 1.07655 D105 3.05103 -0.00507 -0.02293 0.00000 -0.02716 3.02388 D106 -1.19491 -0.00474 0.00022 0.00000 -0.01075 -1.20566 D107 3.02055 0.00558 0.01565 0.00000 0.02383 3.04439 D108 -1.30176 0.00253 -0.00070 0.00000 0.01029 -1.29147 D109 0.73548 0.00285 0.02245 0.00000 0.02669 0.76217 Item Value Threshold Converged? Maximum Force 0.033075 0.000450 NO RMS Force 0.009411 0.000300 NO Maximum Displacement 0.320176 0.001800 NO RMS Displacement 0.081539 0.001200 NO Predicted change in Energy=-5.404485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033068 -0.104212 0.062965 2 6 0 -0.071157 0.044044 1.629540 3 6 0 1.349289 0.038566 2.089305 4 6 0 2.387929 -1.027970 1.723326 5 6 0 2.213665 -1.384467 0.180860 6 6 0 0.687537 -1.464989 -0.220733 7 1 0 0.683688 -1.814864 -1.270049 8 1 0 0.258989 -2.277324 0.385501 9 1 0 2.599861 -0.484259 -0.343554 10 1 0 2.909552 -2.180793 -0.090452 11 6 0 3.459518 0.012714 2.258398 12 6 0 2.256790 0.919894 2.542444 13 6 0 2.336654 2.382413 2.831823 14 6 0 3.190705 2.962357 1.639655 15 6 0 4.582896 2.318027 1.724322 16 6 0 4.462619 0.799627 1.303822 17 1 0 3.937893 0.815183 0.324560 18 1 0 5.352757 0.191950 1.129504 19 1 0 4.988789 2.316067 2.747213 20 1 0 5.370466 2.736747 1.070182 21 1 0 2.647566 2.672457 0.734733 22 1 0 3.245968 4.051086 1.729362 23 1 0 1.328635 2.816379 2.941896 24 1 0 2.864209 2.607250 3.763113 25 1 0 3.981878 -0.334655 3.162354 26 1 0 2.329779 -1.939107 2.337418 27 1 0 -0.594239 0.948962 1.981755 28 1 0 -0.648219 -0.803879 2.009266 29 1 0 -0.967448 -0.040814 -0.374506 30 1 0 0.654392 0.736767 -0.260510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577023 0.000000 3 C 2.420512 1.493010 0.000000 4 C 3.025806 2.684234 1.533040 0.000000 5 C 2.531394 3.059367 2.532653 1.592689 0.000000 6 C 1.536401 2.505256 2.834584 2.619482 1.580135 7 H 2.264191 3.526039 3.894032 3.533261 2.152024 8 H 2.208503 2.654314 3.074906 2.807677 2.158663 9 H 2.626428 3.362520 2.784974 2.147680 1.111095 10 H 3.551040 4.097913 3.480131 2.211533 1.091789 11 C 4.071137 3.586378 2.117150 1.586703 2.796503 12 C 3.484473 2.649498 1.343738 2.117150 3.299851 13 C 4.376802 3.565250 2.649498 3.586378 4.607832 14 C 4.675518 4.376802 3.484473 4.071137 4.688025 15 C 5.415560 5.180752 3.973080 4.001696 4.658755 16 C 4.688025 4.607832 3.299851 2.796503 3.330031 17 H 4.020122 4.286036 3.227743 2.784986 2.798585 18 H 5.433628 5.448922 4.119769 3.260526 3.638532 19 H 6.133687 5.658121 4.343480 4.358371 5.289749 20 H 6.129711 6.097113 4.948601 4.847186 5.266944 21 H 3.872565 3.885960 3.233847 3.838995 4.117485 22 H 5.510545 5.202852 4.452782 5.151026 5.745324 23 H 4.300767 3.371578 2.905785 4.169657 5.104283 24 H 5.390592 4.442806 3.419759 4.195520 5.402735 25 H 5.025178 4.349714 2.867272 2.256581 3.621876 26 H 3.716834 3.193504 2.221285 1.100301 2.229764 27 H 2.276937 1.102972 2.148881 3.587251 4.070926 28 H 2.177561 1.093694 2.169368 3.057806 3.445363 29 H 1.093815 2.196985 3.382889 4.078472 3.497615 30 H 1.094498 2.139761 2.547940 3.170970 2.669414 6 7 8 9 10 6 C 0.000000 7 H 1.106116 0.000000 8 H 1.100482 1.770617 0.000000 9 H 2.152650 2.510104 3.037480 0.000000 10 H 2.338097 2.545550 2.694685 1.743042 0.000000 11 C 4.001696 4.847186 4.358371 2.784986 3.260526 12 C 3.973080 4.948601 4.343480 3.227743 4.119769 13 C 5.180752 6.097113 5.658121 4.286036 5.448922 14 C 5.415560 6.129711 6.133687 4.020122 5.433628 15 C 5.767866 6.422684 6.450261 4.007661 5.131556 16 C 4.658755 5.266944 5.289749 2.798585 3.638532 17 H 4.007661 4.477698 4.806417 1.981226 3.194619 18 H 5.131556 5.620086 5.709406 3.194619 3.617658 19 H 6.450261 7.192836 7.003423 4.806417 5.709406 20 H 6.422684 6.939721 7.192836 4.477698 5.620086 21 H 4.676867 5.292638 5.507049 3.336141 4.929868 22 H 6.385572 7.069025 7.125783 5.028299 6.500862 23 H 5.361282 6.293239 5.798716 4.827464 6.055259 24 H 6.098529 7.045742 6.484944 5.147040 6.146329 25 H 4.855472 5.719727 5.034359 3.771437 3.890868 26 H 3.076667 3.967225 2.865753 3.062211 2.507808 27 H 3.510136 4.454891 3.699317 4.202792 5.134779 28 H 2.682201 3.681028 2.372905 4.023424 4.354588 29 H 2.188811 2.583699 2.661529 3.594899 4.437490 30 H 2.202364 2.744239 3.107799 2.298402 3.691452 11 12 13 14 15 11 C 0.000000 12 C 1.533040 0.000000 13 C 2.684234 1.493010 0.000000 14 C 3.025806 2.420512 1.577023 0.000000 15 C 2.619482 2.834584 2.505256 1.536401 0.000000 16 C 1.592689 2.532653 3.059367 2.531394 1.580135 17 H 2.147680 2.784974 3.362520 2.626428 2.152650 18 H 2.211533 3.480131 4.097913 3.551040 2.338097 19 H 2.807677 3.074906 2.654314 2.208503 1.100482 20 H 3.533261 3.894032 3.526039 2.264191 1.106116 21 H 3.170970 2.547940 2.139761 1.094498 2.202364 22 H 4.078472 3.382889 2.196985 1.093815 2.188811 23 H 3.587251 2.148881 1.102972 2.276937 3.510136 24 H 3.057806 2.169368 1.093694 2.177561 2.682201 25 H 1.100301 2.221285 3.193504 3.716834 3.076667 26 H 2.256581 2.867272 4.349714 5.025178 4.855472 27 H 4.169657 2.905785 3.371578 4.300767 5.361282 28 H 4.195520 3.419759 4.442806 5.390592 6.098529 29 H 5.151026 4.452782 5.202852 5.510545 6.385572 30 H 3.838995 3.233847 3.885960 3.872565 4.676867 16 17 18 19 20 16 C 0.000000 17 H 1.111095 0.000000 18 H 1.091789 1.743042 0.000000 19 H 2.158663 3.037480 2.694685 0.000000 20 H 2.152024 2.510104 2.545550 1.770617 0.000000 21 H 2.669414 2.298402 3.691452 3.107799 2.744239 22 H 3.497615 3.594899 4.437490 2.661529 2.583699 23 H 4.070926 4.202792 5.134779 3.699317 4.454891 24 H 3.445363 4.023424 4.354588 2.372905 3.681028 25 H 2.229764 3.062211 2.507808 2.865753 3.967225 26 H 3.621876 3.771437 3.890868 5.034359 5.719727 27 H 5.104283 4.827464 6.055259 5.798716 6.293239 28 H 5.402735 5.147040 6.146329 6.484944 7.045742 29 H 5.745324 5.028299 6.500862 7.125783 7.069025 30 H 4.117485 3.336141 4.929868 5.507049 5.292638 21 22 23 24 25 21 H 0.000000 22 H 1.802218 0.000000 23 H 2.575240 2.582810 0.000000 24 H 3.036819 2.523201 1.753887 0.000000 25 H 4.088575 4.672232 4.125205 3.203888 0.000000 26 H 4.892454 6.090283 4.897176 4.794536 2.446266 27 H 3.877473 4.943083 2.847203 4.228950 4.897176 28 H 4.956969 6.230066 4.228950 5.200859 4.794536 29 H 4.654092 6.238812 4.943083 6.230066 6.090283 30 H 2.951296 4.654092 3.877473 4.956969 4.892454 26 27 28 29 30 26 H 0.000000 27 H 4.125205 0.000000 28 H 3.203888 1.753887 0.000000 29 H 4.672232 2.582810 2.523201 0.000000 30 H 4.088575 2.575240 3.036819 1.802218 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858563 0.951480 2.337759 2 6 0 1.512979 -0.371610 1.782625 3 6 0 0.605577 -0.786245 0.671869 4 6 0 -0.913421 -0.953875 0.793351 5 6 0 -1.479665 0.252867 1.665015 6 6 0 -0.527687 0.576603 2.883933 7 1 0 -1.061788 1.347911 3.469861 8 1 0 -0.509074 -0.333926 3.501712 9 1 0 -1.388884 1.131203 0.990613 10 1 0 -2.554502 0.126189 1.808829 11 6 0 -0.913421 -0.953875 -0.793351 12 6 0 0.605577 -0.786245 -0.671869 13 6 0 1.512979 -0.371610 -1.782625 14 6 0 0.858563 0.951480 -2.337759 15 6 0 -0.527687 0.576603 -2.883933 16 6 0 -1.479665 0.252867 -1.665015 17 1 0 -1.388884 1.131203 -0.990613 18 1 0 -2.554502 0.126189 -1.808829 19 1 0 -0.509074 -0.333926 -3.501712 20 1 0 -1.061788 1.347911 -3.469861 21 1 0 0.803153 1.623506 -1.475648 22 1 0 1.497920 1.371815 -3.119406 23 1 0 2.550660 -0.267359 -1.423601 24 1 0 1.549136 -1.096906 -2.600429 25 1 0 -1.224700 -1.917750 -1.223133 26 1 0 -1.224700 -1.917750 1.223133 27 1 0 2.550660 -0.267359 1.423601 28 1 0 1.549136 -1.096906 2.600429 29 1 0 1.497920 1.371815 3.119406 30 1 0 0.803153 1.623506 1.475648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6622442 0.7234970 0.6246045 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 733.8932582715 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.60D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998549 0.000000 0.000000 -0.053849 Ang= -6.17 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.053568040 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0106 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012648593 -0.006605151 0.020657695 2 6 0.004020522 0.006490670 -0.004809295 3 6 0.001905637 -0.007850499 0.006116244 4 6 -0.017025510 -0.001243259 -0.017394341 5 6 0.010370867 0.035074040 0.019232251 6 6 0.038953124 -0.014370630 -0.000045210 7 1 -0.008128655 0.008170004 0.003658462 8 1 -0.008252998 0.003894999 -0.002684545 9 1 -0.001513639 -0.008620599 -0.001288279 10 1 -0.009925169 -0.010481945 -0.004382624 11 6 0.007529688 0.022603759 -0.005133289 12 6 0.004336175 -0.005490058 0.007329875 13 6 -0.003206546 -0.000527966 -0.008417959 14 6 -0.004668286 0.001145001 0.024642471 15 6 0.016171252 -0.036495466 -0.011420794 16 6 -0.038921790 -0.012797001 -0.005380860 17 1 0.008090918 0.000706959 0.003507527 18 1 0.010410883 0.009267609 0.005771698 19 1 -0.002952333 0.009042792 -0.000037784 20 1 -0.009617827 0.006723780 0.002914879 21 1 0.006323220 0.005773700 -0.005507355 22 1 0.000107120 0.001988462 -0.003406910 23 1 0.004094977 0.002255617 -0.006448857 24 1 0.001675195 -0.002450621 0.003739121 25 1 0.001550183 -0.000850352 -0.001690969 26 1 0.001659639 -0.000744054 -0.001636315 27 1 0.001298635 -0.000460077 -0.007845143 28 1 0.000614941 -0.003480297 0.003209708 29 1 -0.000200363 0.001689847 -0.003560444 30 1 -0.002051268 -0.002359264 -0.009688956 ------------------------------------------------------------------- Cartesian Forces: Max 0.038953124 RMS 0.011149396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015555454 RMS 0.004131272 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00644 0.00743 0.00998 0.01007 Eigenvalues --- 0.01384 0.01525 0.02136 0.02211 0.02604 Eigenvalues --- 0.02822 0.03046 0.03322 0.03832 0.03849 Eigenvalues --- 0.04451 0.04765 0.04782 0.04917 0.05052 Eigenvalues --- 0.05092 0.05309 0.05551 0.05994 0.06125 Eigenvalues --- 0.06227 0.06518 0.06731 0.06771 0.07147 Eigenvalues --- 0.07383 0.07425 0.07692 0.07767 0.08067 Eigenvalues --- 0.08097 0.08113 0.08195 0.08310 0.08332 Eigenvalues --- 0.08700 0.09177 0.10800 0.11451 0.11640 Eigenvalues --- 0.11910 0.12768 0.14954 0.15793 0.16770 Eigenvalues --- 0.20169 0.20388 0.21778 0.21993 0.23422 Eigenvalues --- 0.25350 0.26540 0.26813 0.28787 0.30640 Eigenvalues --- 0.30766 0.31337 0.31375 0.32628 0.32687 Eigenvalues --- 0.33689 0.33707 0.33750 0.33750 0.33777 Eigenvalues --- 0.33801 0.33935 0.33940 0.33988 0.34227 Eigenvalues --- 0.34793 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35039 0.49673 RFO step: Lambda=-2.82303961D-02 EMin= 5.67426341D-03 Quartic linear search produced a step of 0.19682. Iteration 1 RMS(Cart)= 0.07098151 RMS(Int)= 0.00348047 Iteration 2 RMS(Cart)= 0.00374655 RMS(Int)= 0.00140569 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00140567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140567 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98014 -0.00880 0.00553 -0.02788 -0.02265 2.95749 R2 2.90338 -0.00301 0.00920 -0.01291 -0.00316 2.90022 R3 2.06701 0.00171 0.00095 0.00439 0.00533 2.07234 R4 2.06830 -0.00012 0.00112 -0.00108 0.00004 2.06834 R5 2.82138 -0.00058 -0.00060 0.00159 0.00078 2.82216 R6 2.08431 -0.00350 0.00095 -0.01107 -0.01012 2.07420 R7 2.06678 0.00349 -0.00155 0.01142 0.00987 2.07666 R8 2.89703 -0.00386 0.00233 -0.01559 -0.01364 2.88338 R9 2.53930 0.00076 0.00006 0.00479 0.00549 2.54479 R10 3.00975 -0.01556 -0.00822 -0.07088 -0.07883 2.93091 R11 2.99843 0.00061 -0.00064 -0.00392 -0.00520 2.99323 R12 2.07927 -0.00039 0.00023 -0.00128 -0.00106 2.07821 R13 2.98602 -0.01168 0.01999 -0.05086 -0.03077 2.95525 R14 2.09967 -0.00690 0.00343 -0.02281 -0.01937 2.08029 R15 2.06318 0.00241 -0.00147 0.00815 0.00668 2.06986 R16 2.09026 -0.00603 0.00400 -0.02000 -0.01601 2.07425 R17 2.07961 -0.00114 0.00260 -0.00503 -0.00243 2.07718 R18 2.89703 -0.00386 0.00233 -0.01559 -0.01364 2.88338 R19 3.00975 -0.01556 -0.00822 -0.07088 -0.07883 2.93091 R20 2.07927 -0.00039 0.00023 -0.00128 -0.00106 2.07821 R21 2.82138 -0.00058 -0.00060 0.00159 0.00078 2.82216 R22 2.98014 -0.00880 0.00553 -0.02788 -0.02265 2.95749 R23 2.08431 -0.00350 0.00095 -0.01107 -0.01012 2.07420 R24 2.06678 0.00349 -0.00155 0.01142 0.00987 2.07666 R25 2.90338 -0.00301 0.00920 -0.01291 -0.00316 2.90022 R26 2.06830 -0.00012 0.00112 -0.00108 0.00004 2.06834 R27 2.06701 0.00171 0.00095 0.00439 0.00533 2.07234 R28 2.98602 -0.01168 0.01999 -0.05086 -0.03077 2.95525 R29 2.07961 -0.00114 0.00260 -0.00503 -0.00243 2.07718 R30 2.09026 -0.00603 0.00400 -0.02000 -0.01601 2.07425 R31 2.09967 -0.00690 0.00343 -0.02281 -0.01937 2.08029 R32 2.06318 0.00241 -0.00147 0.00815 0.00668 2.06986 A1 1.87009 -0.00115 0.03018 -0.00461 0.02499 1.89507 A2 1.90858 0.00227 -0.00031 0.02192 0.02174 1.93032 A3 1.83265 0.00484 -0.01003 0.04797 0.03914 1.87179 A4 1.94671 0.00180 -0.01173 0.01741 0.00427 1.95099 A5 1.96508 -0.00486 -0.00906 -0.04549 -0.05529 1.90979 A6 1.93534 -0.00246 0.00302 -0.03232 -0.03121 1.90412 A7 1.81593 0.00265 -0.00924 0.03742 0.02704 1.84296 A8 2.01052 -0.00475 0.01062 -0.04324 -0.03249 1.97803 A9 1.88271 0.00024 -0.00447 -0.00382 -0.00840 1.87431 A10 1.93464 0.00392 0.00225 0.03353 0.03691 1.97155 A11 1.97384 -0.00480 0.00163 -0.04596 -0.04425 1.92959 A12 1.84936 0.00222 -0.00051 0.01714 0.01661 1.86597 A13 2.18171 -0.00484 -0.00053 -0.01835 -0.02079 2.16091 A14 2.40979 0.00465 -0.00022 0.02112 0.02305 2.43284 A15 1.65012 0.00008 -0.00019 -0.00108 -0.00148 1.64864 A16 1.88893 0.00364 0.01001 0.01866 0.02903 1.91795 A17 1.49147 -0.00008 0.00019 0.00108 0.00148 1.49295 A18 1.99002 -0.00083 -0.00195 0.00770 0.00543 1.99545 A19 2.14992 -0.00183 -0.01214 -0.00688 -0.01943 2.13049 A20 1.92770 -0.00068 0.00100 -0.00885 -0.00829 1.91942 A21 1.97208 0.00033 0.00399 -0.00409 -0.00027 1.97182 A22 1.94252 -0.00237 0.00209 -0.02713 -0.02712 1.91539 A23 1.81081 0.00402 -0.01508 0.07362 0.05742 1.86823 A24 1.91154 0.00782 0.01994 0.02924 0.04316 1.95469 A25 1.83075 0.00309 0.02778 0.01209 0.04089 1.87164 A26 2.11212 -0.01125 -0.03239 -0.08119 -0.11178 2.00034 A27 1.82566 0.00096 -0.00220 0.02216 0.01998 1.84563 A28 1.89584 0.00467 -0.02461 0.04390 0.01931 1.91515 A29 2.04187 -0.00772 -0.00038 -0.06131 -0.06254 1.97933 A30 1.96729 -0.00506 -0.01025 -0.04265 -0.05301 1.91428 A31 1.83442 0.00552 0.02395 0.04257 0.06700 1.90142 A32 1.84805 0.00216 0.02570 0.01946 0.04476 1.89281 A33 1.86267 0.00200 -0.00748 0.01093 -0.00426 1.85841 A34 1.49147 -0.00008 0.00019 0.00108 0.00148 1.49295 A35 2.14992 -0.00183 -0.01214 -0.00688 -0.01943 2.13049 A36 1.97208 0.00033 0.00399 -0.00409 -0.00027 1.97182 A37 1.88893 0.00364 0.01001 0.01866 0.02903 1.91795 A38 1.99002 -0.00083 -0.00195 0.00770 0.00543 1.99545 A39 1.92770 -0.00068 0.00100 -0.00885 -0.00829 1.91942 A40 1.65012 0.00008 -0.00019 -0.00108 -0.00148 1.64864 A41 2.40979 0.00465 -0.00022 0.02112 0.02305 2.43284 A42 2.18171 -0.00484 -0.00053 -0.01835 -0.02079 2.16091 A43 1.81593 0.00265 -0.00924 0.03742 0.02704 1.84296 A44 1.93464 0.00392 0.00225 0.03353 0.03691 1.97155 A45 1.97384 -0.00480 0.00163 -0.04596 -0.04425 1.92959 A46 2.01052 -0.00475 0.01062 -0.04324 -0.03249 1.97803 A47 1.88271 0.00024 -0.00447 -0.00382 -0.00840 1.87431 A48 1.84936 0.00222 -0.00051 0.01714 0.01661 1.86597 A49 1.87009 -0.00115 0.03018 -0.00461 0.02499 1.89507 A50 1.83265 0.00484 -0.01003 0.04797 0.03914 1.87179 A51 1.90858 0.00227 -0.00031 0.02192 0.02174 1.93032 A52 1.96508 -0.00486 -0.00906 -0.04549 -0.05529 1.90979 A53 1.94671 0.00180 -0.01173 0.01741 0.00427 1.95099 A54 1.93534 -0.00246 0.00302 -0.03232 -0.03121 1.90412 A55 1.89584 0.00467 -0.02461 0.04390 0.01931 1.91515 A56 1.96729 -0.00506 -0.01025 -0.04265 -0.05301 1.91428 A57 2.04187 -0.00772 -0.00038 -0.06131 -0.06254 1.97933 A58 1.84805 0.00216 0.02570 0.01946 0.04476 1.89281 A59 1.83442 0.00552 0.02395 0.04257 0.06700 1.90142 A60 1.86267 0.00200 -0.00748 0.01093 -0.00426 1.85841 A61 1.94252 -0.00237 0.00209 -0.02713 -0.02712 1.91539 A62 1.81081 0.00402 -0.01508 0.07362 0.05742 1.86823 A63 1.91154 0.00782 0.01994 0.02924 0.04316 1.95469 A64 1.83075 0.00309 0.02778 0.01209 0.04089 1.87164 A65 2.11212 -0.01125 -0.03239 -0.08119 -0.11178 2.00034 A66 1.82566 0.00096 -0.00220 0.02216 0.01998 1.84563 D1 1.09668 -0.00600 -0.00377 -0.08673 -0.09116 1.00552 D2 -3.06523 -0.00200 -0.00101 -0.04363 -0.04547 -3.11070 D3 -1.00404 -0.00195 0.00182 -0.05130 -0.04989 -1.05392 D4 -3.07400 -0.00322 -0.00114 -0.05598 -0.05697 -3.13097 D5 -0.95273 0.00078 0.00162 -0.01288 -0.01128 -0.96401 D6 1.10846 0.00082 0.00445 -0.02055 -0.01570 1.09277 D7 -0.99645 -0.00230 -0.00344 -0.05646 -0.06003 -1.05648 D8 1.12482 0.00170 -0.00068 -0.01336 -0.01434 1.11048 D9 -3.09717 0.00175 0.00214 -0.02103 -0.01876 -3.11592 D10 -1.24760 0.00279 0.00893 0.03920 0.04809 -1.19952 D11 2.96387 -0.00286 -0.00353 -0.00923 -0.01084 2.95303 D12 0.79469 0.00547 0.01800 0.06617 0.08335 0.87804 D13 2.94737 -0.00030 -0.00335 0.00523 0.00212 2.94949 D14 0.87566 -0.00595 -0.01581 -0.04320 -0.05681 0.81885 D15 -1.29352 0.00238 0.00572 0.03220 0.03738 -1.25614 D16 0.75864 0.00535 0.01081 0.07007 0.07960 0.83824 D17 -1.31307 -0.00030 -0.00165 0.02164 0.02067 -1.29240 D18 2.80093 0.00803 0.01988 0.09704 0.11486 2.91580 D19 -0.91187 0.00235 0.01783 0.04715 0.06623 -0.84564 D20 1.83849 0.00148 0.01336 0.05307 0.06751 1.90600 D21 -3.08287 0.00421 0.00946 0.05688 0.06620 -3.01667 D22 -0.33250 0.00334 0.00499 0.06280 0.06748 -0.26502 D23 1.12631 0.00186 0.00749 0.04242 0.05006 1.17637 D24 -2.40650 0.00099 0.00302 0.04834 0.05134 -2.35516 D25 0.72775 0.00233 0.00863 0.01467 0.02406 0.75181 D26 2.88312 0.00081 -0.00293 0.01004 0.00768 2.89079 D27 -1.42477 0.00105 0.00135 0.00683 0.00864 -1.41614 D28 -2.15537 0.00153 0.01156 0.00463 0.01638 -2.13898 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.97530 0.00024 0.00428 -0.00321 0.00096 1.97626 D31 -2.82289 0.00182 0.00370 -0.00053 0.00366 -2.81923 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.82289 -0.00182 -0.00370 0.00053 -0.00366 2.81923 D35 -0.70875 -0.00504 -0.01957 -0.05103 -0.07093 -0.77968 D36 1.25122 -0.00039 0.00585 -0.01018 -0.00528 1.24594 D37 -3.09059 0.00574 0.00530 0.06165 0.06858 -3.02201 D38 -2.39547 -0.00673 -0.02257 -0.06259 -0.08447 -2.47994 D39 -0.43550 -0.00207 0.00285 -0.02174 -0.01882 -0.45432 D40 1.50588 0.00405 0.00230 0.05010 0.05504 1.56092 D41 1.48099 -0.00402 -0.01475 -0.03434 -0.04925 1.43174 D42 -2.84223 0.00064 0.01067 0.00651 0.01641 -2.82582 D43 -0.90085 0.00676 0.01012 0.07835 0.09027 -0.81059 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.89962 -0.00407 -0.01081 -0.02220 -0.03285 -1.93247 D46 1.99308 -0.00091 -0.00165 0.00844 0.00654 1.99962 D47 1.89962 0.00407 0.01081 0.02220 0.03285 1.93247 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.39049 0.00316 0.00916 0.03064 0.03939 -2.35110 D50 -1.99308 0.00091 0.00165 -0.00844 -0.00654 -1.99962 D51 2.39049 -0.00316 -0.00916 -0.03064 -0.03939 2.35110 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.04064 0.00247 -0.00635 0.03642 0.02830 1.06894 D54 -3.04439 -0.00074 -0.00469 0.01408 0.00658 -3.03780 D55 -1.07655 0.00472 0.00268 0.05227 0.05477 -1.02178 D56 -0.90669 -0.00277 -0.00369 -0.04338 -0.04784 -0.95452 D57 1.29147 -0.00598 -0.00202 -0.06573 -0.06955 1.22192 D58 -3.02388 -0.00052 0.00535 -0.02753 -0.02137 -3.04524 D59 -2.96033 0.00036 -0.00692 -0.03253 -0.03698 -2.99732 D60 -0.76217 -0.00285 -0.00525 -0.05488 -0.05870 -0.82087 D61 1.20566 0.00261 0.00212 -0.01668 -0.01051 1.19515 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.88312 -0.00081 0.00293 -0.01004 -0.00768 -2.89079 D64 2.15537 -0.00153 -0.01156 -0.00463 -0.01638 2.13898 D65 -0.72775 -0.00233 -0.00863 -0.01467 -0.02406 -0.75181 D66 -1.97530 -0.00024 -0.00428 0.00321 -0.00096 -1.97626 D67 1.42477 -0.00105 -0.00135 -0.00683 -0.00864 1.41614 D68 2.39547 0.00673 0.02257 0.06259 0.08447 2.47994 D69 0.43550 0.00207 -0.00285 0.02174 0.01882 0.45432 D70 -1.50588 -0.00405 -0.00230 -0.05010 -0.05504 -1.56092 D71 0.70875 0.00504 0.01957 0.05103 0.07093 0.77968 D72 -1.25122 0.00039 -0.00585 0.01018 0.00528 -1.24594 D73 3.09059 -0.00574 -0.00530 -0.06165 -0.06858 3.02201 D74 -1.48099 0.00402 0.01475 0.03434 0.04925 -1.43174 D75 2.84223 -0.00064 -0.01067 -0.00651 -0.01641 2.82582 D76 0.90085 -0.00676 -0.01012 -0.07835 -0.09027 0.81059 D77 -1.83849 -0.00148 -0.01336 -0.05307 -0.06751 -1.90600 D78 0.33250 -0.00334 -0.00499 -0.06280 -0.06748 0.26502 D79 2.40650 -0.00099 -0.00302 -0.04834 -0.05134 2.35516 D80 0.91187 -0.00235 -0.01783 -0.04715 -0.06623 0.84564 D81 3.08287 -0.00421 -0.00946 -0.05688 -0.06620 3.01667 D82 -1.12631 -0.00186 -0.00749 -0.04242 -0.05006 -1.17637 D83 -1.09668 0.00600 0.00377 0.08673 0.09116 -1.00552 D84 0.99645 0.00230 0.00344 0.05646 0.06003 1.05648 D85 3.07400 0.00322 0.00114 0.05598 0.05697 3.13097 D86 3.06523 0.00200 0.00101 0.04363 0.04547 3.11070 D87 -1.12482 -0.00170 0.00068 0.01336 0.01434 -1.11048 D88 0.95273 -0.00078 -0.00162 0.01288 0.01128 0.96401 D89 1.00404 0.00195 -0.00182 0.05130 0.04989 1.05392 D90 3.09717 -0.00175 -0.00214 0.02103 0.01876 3.11592 D91 -1.10846 -0.00082 -0.00445 0.02055 0.01570 -1.09277 D92 1.24760 -0.00279 -0.00893 -0.03920 -0.04809 1.19952 D93 -0.79469 -0.00547 -0.01800 -0.06617 -0.08335 -0.87804 D94 -2.96387 0.00286 0.00353 0.00923 0.01084 -2.95303 D95 -0.75864 -0.00535 -0.01081 -0.07007 -0.07960 -0.83824 D96 -2.80093 -0.00803 -0.01988 -0.09704 -0.11486 -2.91580 D97 1.31307 0.00030 0.00165 -0.02164 -0.02067 1.29240 D98 -2.94737 0.00030 0.00335 -0.00523 -0.00212 -2.94949 D99 1.29352 -0.00238 -0.00572 -0.03220 -0.03738 1.25614 D100 -0.87566 0.00595 0.01581 0.04320 0.05681 -0.81885 D101 -1.04064 -0.00247 0.00635 -0.03642 -0.02830 -1.06894 D102 0.90669 0.00277 0.00369 0.04338 0.04784 0.95452 D103 2.96033 -0.00036 0.00692 0.03253 0.03698 2.99732 D104 1.07655 -0.00472 -0.00268 -0.05227 -0.05477 1.02178 D105 3.02388 0.00052 -0.00535 0.02753 0.02137 3.04524 D106 -1.20566 -0.00261 -0.00212 0.01668 0.01051 -1.19515 D107 3.04439 0.00074 0.00469 -0.01408 -0.00658 3.03780 D108 -1.29147 0.00598 0.00202 0.06573 0.06955 -1.22192 D109 0.76217 0.00285 0.00525 0.05488 0.05870 0.82087 Item Value Threshold Converged? Maximum Force 0.015555 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.362305 0.001800 NO RMS Displacement 0.072022 0.001200 NO Predicted change in Energy=-1.939368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036016 -0.206209 0.069080 2 6 0 -0.094855 0.039333 1.613616 3 6 0 1.326880 0.069467 2.069775 4 6 0 2.363812 -0.982424 1.687125 5 6 0 2.233033 -1.328890 0.181013 6 6 0 0.724997 -1.513633 -0.189575 7 1 0 0.653333 -1.861754 -1.228083 8 1 0 0.308341 -2.314699 0.437262 9 1 0 2.603494 -0.459379 -0.383404 10 1 0 2.878902 -2.166036 -0.104951 11 6 0 3.433541 0.056454 2.221269 12 6 0 2.236343 0.952701 2.523894 13 6 0 2.346001 2.409794 2.832399 14 6 0 3.272214 3.006610 1.720965 15 6 0 4.615086 2.264265 1.752848 16 6 0 4.415014 0.790162 1.270533 17 1 0 3.934322 0.833067 0.281113 18 1 0 5.343597 0.227577 1.125736 19 1 0 5.002656 2.244230 2.781256 20 1 0 5.390226 2.738526 1.137172 21 1 0 2.780877 2.828972 0.759196 22 1 0 3.400529 4.086236 1.864337 23 1 0 1.370235 2.908012 2.898932 24 1 0 2.849677 2.563161 3.796977 25 1 0 3.969814 -0.299657 3.112912 26 1 0 2.320235 -1.901661 2.289235 27 1 0 -0.652195 0.943910 1.889080 28 1 0 -0.625861 -0.812142 2.061550 29 1 0 -1.046498 -0.232537 -0.356180 30 1 0 0.516296 0.629703 -0.371568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565038 0.000000 3 C 2.436445 1.493425 0.000000 4 C 2.996623 2.663538 1.525820 0.000000 5 C 2.534072 3.056705 2.518718 1.550972 0.000000 6 C 1.534731 2.517013 2.823673 2.547528 1.563853 7 H 2.213292 3.499881 3.880612 3.492477 2.182876 8 H 2.167918 2.662301 3.063783 2.749922 2.177595 9 H 2.689953 3.393802 2.815583 2.148979 1.100844 10 H 3.516810 4.081709 3.483630 2.208571 1.095324 11 C 4.091300 3.580379 2.112142 1.583950 2.742816 12 C 3.540170 2.664082 1.346644 2.112142 3.270284 13 C 4.489255 3.614180 2.664082 3.580379 4.584797 14 C 4.898502 4.489255 3.540170 4.091300 4.716769 15 C 5.529111 5.210878 3.966091 3.951398 4.588639 16 C 4.716769 4.584797 3.270284 2.742816 3.230863 17 H 4.109579 4.317389 3.252868 2.781974 2.752901 18 H 5.499539 5.463536 4.129192 3.264717 3.604261 19 H 6.224851 5.675348 4.329795 4.309515 5.215291 20 H 6.265492 6.131783 4.950193 4.827743 5.236982 21 H 4.198031 4.096578 3.383281 3.944837 4.233467 22 H 5.784279 5.353316 4.525114 5.176631 5.789665 23 H 4.436663 3.468118 2.957485 4.194182 5.107136 24 H 5.467527 4.450510 3.394208 4.154361 5.348224 25 H 5.031930 4.345611 2.865221 2.253505 3.559742 26 H 3.654526 3.171212 2.218167 1.099742 2.186383 27 H 2.239386 1.097619 2.171183 3.584389 4.050636 28 H 2.164488 1.098919 2.142545 3.017836 3.460740 29 H 1.096637 2.204458 3.407255 4.045694 3.499413 30 H 1.094518 2.159398 2.632692 3.201638 2.662446 6 7 8 9 10 6 C 0.000000 7 H 1.097645 0.000000 8 H 1.099197 1.759987 0.000000 9 H 2.162816 2.546226 3.063239 0.000000 10 H 2.252132 2.511408 2.631326 1.751017 0.000000 11 C 3.951398 4.827743 4.309515 2.781974 3.264717 12 C 3.966091 4.950193 4.329795 3.252868 4.129192 13 C 5.210878 6.131783 5.675348 4.317389 5.463536 14 C 5.529111 6.265492 6.224851 4.109579 5.499539 15 C 5.760062 6.450230 6.422284 4.003538 5.108162 16 C 4.588639 5.236982 5.215291 2.752901 3.604261 17 H 4.003538 4.506065 4.804222 1.970559 3.202745 18 H 5.108162 5.648393 5.682514 3.202745 3.649478 19 H 6.422284 7.200730 6.950880 4.804222 5.682514 20 H 6.450230 7.013926 7.200730 4.506065 5.648393 21 H 4.897450 5.520745 5.716155 3.485721 5.070154 22 H 6.537244 7.244911 7.250527 5.133247 6.575796 23 H 5.431956 6.347981 5.870617 4.861479 6.086489 24 H 6.084990 7.046632 6.445121 5.164488 6.131165 25 H 4.786334 5.681851 4.962447 3.757202 3.876609 26 H 2.973188 3.892516 2.765523 3.050149 2.472676 27 H 3.500996 4.392363 3.694447 4.211046 5.110436 28 H 2.717438 3.682351 2.401816 4.065830 4.337063 29 H 2.192523 2.510774 2.607785 3.657136 4.382955 30 H 2.161149 2.638134 3.060548 2.354280 3.670033 11 12 13 14 15 11 C 0.000000 12 C 1.525820 0.000000 13 C 2.663538 1.493425 0.000000 14 C 2.996623 2.436445 1.565038 0.000000 15 C 2.547528 2.823673 2.517013 1.534731 0.000000 16 C 1.550972 2.518718 3.056705 2.534072 1.563853 17 H 2.148979 2.815583 3.393802 2.689953 2.162816 18 H 2.208571 3.483630 4.081709 3.516810 2.252132 19 H 2.749922 3.063783 2.662301 2.167918 1.099197 20 H 3.492477 3.880612 3.499881 2.213292 1.097645 21 H 3.201638 2.632692 2.159398 1.094518 2.161149 22 H 4.045694 3.407255 2.204458 1.096637 2.192523 23 H 3.584389 2.171183 1.097619 2.239386 3.500996 24 H 3.017836 2.142545 1.098919 2.164488 2.717438 25 H 1.099742 2.218167 3.171212 3.654526 2.973188 26 H 2.253505 2.865221 4.345611 5.031930 4.786334 27 H 4.194182 2.957485 3.468118 4.436663 5.431956 28 H 4.154361 3.394208 4.450510 5.467527 6.084990 29 H 5.176631 4.525114 5.353316 5.784279 6.537244 30 H 3.944837 3.383281 4.096578 4.198031 4.897450 16 17 18 19 20 16 C 0.000000 17 H 1.100844 0.000000 18 H 1.095324 1.751017 0.000000 19 H 2.177595 3.063239 2.631326 0.000000 20 H 2.182876 2.546226 2.511408 1.759987 0.000000 21 H 2.662446 2.354280 3.670033 3.060548 2.638134 22 H 3.499413 3.657136 4.382955 2.607785 2.510774 23 H 4.050636 4.211046 5.110436 3.694447 4.392363 24 H 3.460740 4.065830 4.337063 2.401816 3.682351 25 H 2.186383 3.050149 2.472676 2.765523 3.892516 26 H 3.559742 3.757202 3.876609 4.962447 5.681851 27 H 5.107136 4.861479 6.086489 5.870617 6.347981 28 H 5.348224 5.164488 6.131165 6.445121 7.046632 29 H 5.789665 5.133247 6.575796 7.250527 7.244911 30 H 4.233467 3.485721 5.070154 5.716155 5.520745 21 22 23 24 25 21 H 0.000000 22 H 1.784943 0.000000 23 H 2.564104 2.565287 0.000000 24 H 3.050165 2.521566 1.764697 0.000000 25 H 4.091683 4.595551 4.134336 3.149345 0.000000 26 H 4.993205 6.099384 4.940363 4.742176 2.442534 27 H 4.076282 5.128294 2.994615 4.304085 4.940363 28 H 5.153610 6.343881 4.304085 5.146236 4.742176 29 H 5.026499 6.584721 5.128294 6.343881 6.099384 30 H 3.353168 5.026499 4.076282 5.153610 4.993205 26 27 28 29 30 26 H 0.000000 27 H 4.134336 0.000000 28 H 3.149345 1.764697 0.000000 29 H 4.595551 2.565287 2.521566 0.000000 30 H 4.091683 2.564104 3.050165 1.784943 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819074 0.922089 2.449251 2 6 0 1.528795 -0.316164 1.807090 3 6 0 0.652870 -0.737644 0.673322 4 6 0 -0.856246 -0.928989 0.791975 5 6 0 -1.472236 0.232041 1.615432 6 6 0 -0.594181 0.506714 2.880031 7 1 0 -1.096460 1.254708 3.506963 8 1 0 -0.543525 -0.415868 3.475440 9 1 0 -1.427681 1.133584 0.985280 10 1 0 -2.534769 0.067880 1.824739 11 6 0 -0.856246 -0.928989 -0.791975 12 6 0 0.652870 -0.737644 -0.673322 13 6 0 1.528795 -0.316164 -1.807090 14 6 0 0.819074 0.922089 -2.449251 15 6 0 -0.594181 0.506714 -2.880031 16 6 0 -1.472236 0.232041 -1.615432 17 1 0 -1.427681 1.133584 -0.985280 18 1 0 -2.534769 0.067880 -1.824739 19 1 0 -0.543525 -0.415868 -3.475440 20 1 0 -1.096460 1.254708 -3.506963 21 1 0 0.751824 1.694379 -1.676584 22 1 0 1.404557 1.308081 -3.292360 23 1 0 2.561966 -0.112794 -1.497307 24 1 0 1.573702 -1.102807 -2.573118 25 1 0 -1.158073 -1.895447 -1.221267 26 1 0 -1.158073 -1.895447 1.221267 27 1 0 2.561966 -0.112794 1.497307 28 1 0 1.573702 -1.102807 2.573118 29 1 0 1.404557 1.308081 3.292360 30 1 0 0.751824 1.694379 1.676584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7094302 0.7166638 0.6142183 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 735.2418413737 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.38D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.000000 0.000000 -0.015555 Ang= -1.78 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.074516708 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004072165 -0.002080142 0.010981393 2 6 0.001217675 -0.000069217 -0.003570499 3 6 0.001235854 0.000217830 0.001778801 4 6 -0.005620895 -0.001646990 -0.004702402 5 6 -0.000119332 0.010790748 0.004712762 6 6 0.017797893 -0.004483108 0.000930329 7 1 -0.002136893 0.003580517 -0.000447315 8 1 -0.002221411 -0.000549341 -0.001231624 9 1 -0.001640693 -0.003325563 -0.002406020 10 1 -0.003940676 -0.004441331 0.000221199 11 6 0.003107511 0.006829685 -0.000344081 12 6 -0.000894707 -0.001851285 0.000714957 13 6 0.001794546 0.000491018 -0.003282452 14 6 -0.003516612 -0.001540611 0.011258796 15 6 0.005110314 -0.016804773 -0.005404911 16 6 -0.011716633 -0.000472084 -0.001078074 17 1 0.003898004 0.002053396 0.000359596 18 1 0.003487876 0.002772979 0.003930468 19 1 0.000852637 0.002436050 0.000303328 20 1 -0.003155836 0.002590961 -0.000956100 21 1 0.000694840 0.004644531 -0.003177922 22 1 0.000128460 -0.000109089 -0.000280513 23 1 0.000642229 0.000168699 -0.003199584 24 1 -0.000959742 -0.000018774 0.001779847 25 1 0.000999539 -0.000731903 -0.000387463 26 1 0.000912629 -0.000816306 -0.000430859 27 1 0.001364310 0.000869955 -0.002839030 28 1 -0.000878327 0.000060293 0.001820500 29 1 0.000235690 -0.000004951 -0.000226970 30 1 -0.002606085 0.001438806 -0.004826160 ------------------------------------------------------------------- Cartesian Forces: Max 0.017797893 RMS 0.004271833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008098445 RMS 0.001688813 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.09D-02 DEPred=-1.94D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 8.4853D-01 1.8301D+00 Trust test= 1.08D+00 RLast= 6.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00635 0.00726 0.00959 0.00990 Eigenvalues --- 0.01381 0.01527 0.02155 0.02276 0.02655 Eigenvalues --- 0.02760 0.02989 0.03343 0.04064 0.04119 Eigenvalues --- 0.04493 0.04552 0.04602 0.04902 0.05156 Eigenvalues --- 0.05165 0.05241 0.05519 0.06037 0.06160 Eigenvalues --- 0.06276 0.06545 0.06617 0.06697 0.07100 Eigenvalues --- 0.07296 0.07603 0.07732 0.07749 0.07908 Eigenvalues --- 0.08099 0.08157 0.08214 0.08368 0.08416 Eigenvalues --- 0.08468 0.09004 0.10900 0.11420 0.11684 Eigenvalues --- 0.11916 0.12671 0.14970 0.15859 0.16967 Eigenvalues --- 0.20306 0.20477 0.21892 0.21992 0.23393 Eigenvalues --- 0.25362 0.26262 0.26621 0.28809 0.30119 Eigenvalues --- 0.30778 0.31360 0.31636 0.32438 0.32691 Eigenvalues --- 0.33689 0.33690 0.33750 0.33751 0.33777 Eigenvalues --- 0.33797 0.33935 0.33935 0.33988 0.34052 Eigenvalues --- 0.34782 0.34801 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35175 0.49667 RFO step: Lambda=-5.42323049D-03 EMin= 5.65259440D-03 Quartic linear search produced a step of 0.55537. Iteration 1 RMS(Cart)= 0.09370470 RMS(Int)= 0.00455672 Iteration 2 RMS(Cart)= 0.00542505 RMS(Int)= 0.00116150 Iteration 3 RMS(Cart)= 0.00001578 RMS(Int)= 0.00116140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116140 ClnCor: largest displacement from symmetrization is 9.10D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95749 -0.00506 -0.01258 -0.00977 -0.02318 2.93431 R2 2.90022 0.00183 -0.00175 0.01642 0.01466 2.91488 R3 2.07234 -0.00013 0.00296 -0.00320 -0.00024 2.07211 R4 2.06834 0.00173 0.00002 0.00746 0.00748 2.07582 R5 2.82216 -0.00021 0.00044 -0.00036 0.00016 2.82232 R6 2.07420 -0.00069 -0.00562 0.00222 -0.00340 2.07080 R7 2.07666 0.00112 0.00548 -0.00023 0.00525 2.08191 R8 2.88338 0.00046 -0.00758 0.00458 -0.00278 2.88060 R9 2.54479 -0.00107 0.00305 -0.00381 -0.00039 2.54439 R10 2.93091 -0.00301 -0.04378 0.01417 -0.02881 2.90210 R11 2.99323 0.00177 -0.00289 0.00992 0.00667 2.99990 R12 2.07821 0.00041 -0.00059 0.00237 0.00178 2.07999 R13 2.95525 -0.00810 -0.01709 -0.02099 -0.03829 2.91696 R14 2.08029 -0.00194 -0.01076 0.00166 -0.00909 2.07120 R15 2.06986 0.00101 0.00371 0.00091 0.00462 2.07448 R16 2.07425 -0.00057 -0.00889 0.00606 -0.00283 2.07142 R17 2.07718 0.00054 -0.00135 0.00375 0.00240 2.07958 R18 2.88338 0.00046 -0.00758 0.00458 -0.00278 2.88060 R19 2.93091 -0.00301 -0.04378 0.01417 -0.02881 2.90210 R20 2.07821 0.00041 -0.00059 0.00237 0.00178 2.07999 R21 2.82216 -0.00021 0.00044 -0.00036 0.00016 2.82232 R22 2.95749 -0.00506 -0.01258 -0.00977 -0.02318 2.93431 R23 2.07420 -0.00069 -0.00562 0.00222 -0.00340 2.07080 R24 2.07666 0.00112 0.00548 -0.00023 0.00525 2.08191 R25 2.90022 0.00183 -0.00175 0.01642 0.01466 2.91488 R26 2.06834 0.00173 0.00002 0.00746 0.00748 2.07582 R27 2.07234 -0.00013 0.00296 -0.00320 -0.00024 2.07211 R28 2.95525 -0.00810 -0.01709 -0.02099 -0.03829 2.91696 R29 2.07718 0.00054 -0.00135 0.00375 0.00240 2.07958 R30 2.07425 -0.00057 -0.00889 0.00606 -0.00283 2.07142 R31 2.08029 -0.00194 -0.01076 0.00166 -0.00909 2.07120 R32 2.06986 0.00101 0.00371 0.00091 0.00462 2.07448 A1 1.89507 -0.00039 0.01388 0.02228 0.03325 1.92833 A2 1.93032 0.00030 0.01207 -0.01378 -0.00072 1.92960 A3 1.87179 0.00173 0.02174 -0.00228 0.02011 1.89191 A4 1.95099 0.00086 0.00237 -0.00890 -0.00664 1.94435 A5 1.90979 -0.00097 -0.03071 0.02084 -0.01027 1.89953 A6 1.90412 -0.00151 -0.01734 -0.01738 -0.03595 1.86817 A7 1.84296 0.00168 0.01501 0.01216 0.02484 1.86780 A8 1.97803 -0.00172 -0.01805 -0.00379 -0.02101 1.95701 A9 1.87431 0.00015 -0.00467 0.00669 0.00220 1.87651 A10 1.97155 0.00102 0.02050 -0.01482 0.00679 1.97834 A11 1.92959 -0.00195 -0.02458 0.00594 -0.01791 1.91168 A12 1.86597 0.00068 0.00922 -0.00483 0.00409 1.87005 A13 2.16091 -0.00245 -0.01155 0.00227 -0.01137 2.14954 A14 2.43284 0.00215 0.01280 0.00750 0.02154 2.45437 A15 1.64864 0.00048 -0.00082 0.00226 0.00130 1.64994 A16 1.91795 0.00099 0.01612 -0.00205 0.01415 1.93211 A17 1.49295 -0.00048 0.00082 -0.00226 -0.00130 1.49165 A18 1.99545 0.00030 0.00302 0.00344 0.00622 2.00168 A19 2.13049 0.00082 -0.01079 0.02251 0.01093 2.14142 A20 1.91942 -0.00093 -0.00460 -0.00899 -0.01360 1.90582 A21 1.97182 -0.00038 -0.00015 -0.01028 -0.01023 1.96159 A22 1.91539 -0.00070 -0.01506 -0.00215 -0.01953 1.89587 A23 1.86823 0.00247 0.03189 0.02832 0.05965 1.92787 A24 1.95469 0.00178 0.02397 -0.01803 0.00018 1.95487 A25 1.87164 -0.00006 0.02271 -0.01265 0.01047 1.88211 A26 2.00034 -0.00369 -0.06208 -0.00254 -0.06430 1.93605 A27 1.84563 0.00062 0.01109 0.01034 0.02022 1.86585 A28 1.91515 0.00216 0.01072 0.01776 0.02700 1.94215 A29 1.97933 -0.00284 -0.03473 -0.00843 -0.04429 1.93504 A30 1.91428 -0.00149 -0.02944 0.01250 -0.01749 1.89679 A31 1.90142 0.00171 0.03721 -0.00748 0.03146 1.93288 A32 1.89281 -0.00007 0.02486 -0.01672 0.00864 1.90145 A33 1.85841 0.00057 -0.00237 0.00105 -0.00568 1.85273 A34 1.49295 -0.00048 0.00082 -0.00226 -0.00130 1.49165 A35 2.13049 0.00082 -0.01079 0.02251 0.01093 2.14142 A36 1.97182 -0.00038 -0.00015 -0.01028 -0.01023 1.96159 A37 1.91795 0.00099 0.01612 -0.00205 0.01415 1.93211 A38 1.99545 0.00030 0.00302 0.00344 0.00622 2.00168 A39 1.91942 -0.00093 -0.00460 -0.00899 -0.01360 1.90582 A40 1.64864 0.00048 -0.00082 0.00226 0.00130 1.64994 A41 2.43284 0.00215 0.01280 0.00750 0.02154 2.45437 A42 2.16091 -0.00245 -0.01155 0.00227 -0.01137 2.14954 A43 1.84296 0.00168 0.01501 0.01216 0.02484 1.86780 A44 1.97155 0.00102 0.02050 -0.01482 0.00679 1.97834 A45 1.92959 -0.00195 -0.02458 0.00594 -0.01791 1.91168 A46 1.97803 -0.00172 -0.01805 -0.00379 -0.02101 1.95701 A47 1.87431 0.00015 -0.00467 0.00669 0.00220 1.87651 A48 1.86597 0.00068 0.00922 -0.00483 0.00409 1.87005 A49 1.89507 -0.00039 0.01388 0.02228 0.03325 1.92833 A50 1.87179 0.00173 0.02174 -0.00228 0.02011 1.89191 A51 1.93032 0.00030 0.01207 -0.01378 -0.00072 1.92960 A52 1.90979 -0.00097 -0.03071 0.02084 -0.01027 1.89953 A53 1.95099 0.00086 0.00237 -0.00890 -0.00664 1.94435 A54 1.90412 -0.00151 -0.01734 -0.01738 -0.03595 1.86817 A55 1.91515 0.00216 0.01072 0.01776 0.02700 1.94215 A56 1.91428 -0.00149 -0.02944 0.01250 -0.01749 1.89679 A57 1.97933 -0.00284 -0.03473 -0.00843 -0.04429 1.93504 A58 1.89281 -0.00007 0.02486 -0.01672 0.00864 1.90145 A59 1.90142 0.00171 0.03721 -0.00748 0.03146 1.93288 A60 1.85841 0.00057 -0.00237 0.00105 -0.00568 1.85273 A61 1.91539 -0.00070 -0.01506 -0.00215 -0.01953 1.89587 A62 1.86823 0.00247 0.03189 0.02832 0.05965 1.92787 A63 1.95469 0.00178 0.02397 -0.01803 0.00018 1.95487 A64 1.87164 -0.00006 0.02271 -0.01265 0.01047 1.88211 A65 2.00034 -0.00369 -0.06208 -0.00254 -0.06430 1.93605 A66 1.84563 0.00062 0.01109 0.01034 0.02022 1.86585 D1 1.00552 -0.00254 -0.05063 -0.05174 -0.10236 0.90316 D2 -3.11070 -0.00115 -0.02525 -0.06414 -0.08968 3.08280 D3 -1.05392 -0.00121 -0.02771 -0.06794 -0.09534 -1.14927 D4 -3.13097 -0.00154 -0.03164 -0.05688 -0.08850 3.06372 D5 -0.96401 -0.00014 -0.00626 -0.06928 -0.07582 -1.03983 D6 1.09277 -0.00021 -0.00872 -0.07308 -0.08148 1.01129 D7 -1.05648 -0.00214 -0.03334 -0.08697 -0.12034 -1.17682 D8 1.11048 -0.00075 -0.00796 -0.09936 -0.10766 1.00282 D9 -3.11592 -0.00081 -0.01042 -0.10316 -0.11332 3.05394 D10 -1.19952 0.00116 0.02671 0.04476 0.07223 -1.12729 D11 2.95303 -0.00067 -0.00602 0.04723 0.04336 2.99639 D12 0.87804 0.00148 0.04629 0.04271 0.08840 0.96644 D13 2.94949 0.00048 0.00118 0.05262 0.05438 3.00387 D14 0.81885 -0.00134 -0.03155 0.05508 0.02551 0.84436 D15 -1.25614 0.00081 0.02076 0.05056 0.07056 -1.18558 D16 0.83824 0.00248 0.04421 0.06616 0.10982 0.94806 D17 -1.29240 0.00065 0.01148 0.06863 0.08096 -1.21144 D18 2.91580 0.00280 0.06379 0.06411 0.12600 3.04180 D19 -0.84564 0.00089 0.03678 0.01902 0.05711 -0.78853 D20 1.90600 0.00158 0.03749 0.07515 0.11393 2.01994 D21 -3.01667 0.00123 0.03676 0.02452 0.06150 -2.95517 D22 -0.26502 0.00192 0.03748 0.08065 0.11832 -0.14670 D23 1.17637 0.00104 0.02780 0.03652 0.06432 1.24070 D24 -2.35516 0.00172 0.02851 0.09265 0.12114 -2.23402 D25 0.75181 0.00023 0.01336 0.01419 0.02786 0.77966 D26 2.89079 0.00106 0.00426 0.03718 0.04117 2.93197 D27 -1.41614 0.00046 0.00480 0.02518 0.02995 -1.38619 D28 -2.13898 -0.00083 0.00910 -0.02299 -0.01332 -2.15230 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.97626 -0.00060 0.00053 -0.01200 -0.01123 1.96503 D31 -2.81923 0.00000 0.00203 -0.04607 -0.04418 -2.86341 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.81923 0.00000 -0.00203 0.04607 0.04418 2.86341 D35 -0.77968 -0.00192 -0.03939 -0.01806 -0.05723 -0.83692 D36 1.24594 -0.00099 -0.00293 -0.01855 -0.02194 1.22400 D37 -3.02201 0.00216 0.03809 0.00110 0.04059 -2.98142 D38 -2.47994 -0.00235 -0.04691 -0.02386 -0.07038 -2.55032 D39 -0.45432 -0.00142 -0.01045 -0.02435 -0.03509 -0.48940 D40 1.56092 0.00173 0.03057 -0.00470 0.02745 1.58837 D41 1.43174 -0.00149 -0.02735 -0.02161 -0.04891 1.38283 D42 -2.82582 -0.00056 0.00911 -0.02211 -0.01362 -2.83944 D43 -0.81059 0.00259 0.05013 -0.00246 0.04891 -0.76167 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.93247 -0.00100 -0.01824 0.00043 -0.01784 -1.95030 D46 1.99962 0.00007 0.00363 0.00167 0.00514 2.00476 D47 1.93247 0.00100 0.01824 -0.00043 0.01784 1.95030 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.35110 0.00107 0.02188 0.00124 0.02298 -2.32812 D50 -1.99962 -0.00007 -0.00363 -0.00167 -0.00514 -2.00476 D51 2.35110 -0.00107 -0.02188 -0.00124 -0.02298 2.32812 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.06894 0.00048 0.01572 -0.01375 0.00020 1.06914 D54 -3.03780 -0.00049 0.00366 -0.01755 -0.01551 -3.05331 D55 -1.02178 0.00106 0.03042 -0.02932 -0.00005 -1.02183 D56 -0.95452 -0.00204 -0.02657 -0.03918 -0.06604 -1.02056 D57 1.22192 -0.00302 -0.03863 -0.04297 -0.08175 1.14017 D58 -3.04524 -0.00147 -0.01187 -0.05474 -0.06629 -3.11153 D59 -2.99732 -0.00062 -0.02054 -0.04206 -0.06092 -3.05823 D60 -0.82087 -0.00160 -0.03260 -0.04585 -0.07662 -0.89750 D61 1.19515 -0.00005 -0.00584 -0.05762 -0.06116 1.13399 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.89079 -0.00106 -0.00426 -0.03718 -0.04117 -2.93197 D64 2.13898 0.00083 -0.00910 0.02299 0.01332 2.15230 D65 -0.75181 -0.00023 -0.01336 -0.01419 -0.02786 -0.77966 D66 -1.97626 0.00060 -0.00053 0.01200 0.01123 -1.96503 D67 1.41614 -0.00046 -0.00480 -0.02518 -0.02995 1.38619 D68 2.47994 0.00235 0.04691 0.02386 0.07038 2.55032 D69 0.45432 0.00142 0.01045 0.02435 0.03509 0.48940 D70 -1.56092 -0.00173 -0.03057 0.00470 -0.02745 -1.58837 D71 0.77968 0.00192 0.03939 0.01806 0.05723 0.83692 D72 -1.24594 0.00099 0.00293 0.01855 0.02194 -1.22400 D73 3.02201 -0.00216 -0.03809 -0.00110 -0.04059 2.98142 D74 -1.43174 0.00149 0.02735 0.02161 0.04891 -1.38283 D75 2.82582 0.00056 -0.00911 0.02211 0.01362 2.83944 D76 0.81059 -0.00259 -0.05013 0.00246 -0.04891 0.76167 D77 -1.90600 -0.00158 -0.03749 -0.07515 -0.11393 -2.01994 D78 0.26502 -0.00192 -0.03748 -0.08065 -0.11832 0.14670 D79 2.35516 -0.00172 -0.02851 -0.09265 -0.12114 2.23402 D80 0.84564 -0.00089 -0.03678 -0.01902 -0.05711 0.78853 D81 3.01667 -0.00123 -0.03676 -0.02452 -0.06150 2.95517 D82 -1.17637 -0.00104 -0.02780 -0.03652 -0.06432 -1.24070 D83 -1.00552 0.00254 0.05063 0.05174 0.10236 -0.90316 D84 1.05648 0.00214 0.03334 0.08697 0.12034 1.17682 D85 3.13097 0.00154 0.03164 0.05688 0.08850 -3.06372 D86 3.11070 0.00115 0.02525 0.06414 0.08968 -3.08280 D87 -1.11048 0.00075 0.00796 0.09936 0.10766 -1.00282 D88 0.96401 0.00014 0.00626 0.06928 0.07582 1.03983 D89 1.05392 0.00121 0.02771 0.06794 0.09534 1.14927 D90 3.11592 0.00081 0.01042 0.10316 0.11332 -3.05394 D91 -1.09277 0.00021 0.00872 0.07308 0.08148 -1.01129 D92 1.19952 -0.00116 -0.02671 -0.04476 -0.07223 1.12729 D93 -0.87804 -0.00148 -0.04629 -0.04271 -0.08840 -0.96644 D94 -2.95303 0.00067 0.00602 -0.04723 -0.04336 -2.99639 D95 -0.83824 -0.00248 -0.04421 -0.06616 -0.10982 -0.94806 D96 -2.91580 -0.00280 -0.06379 -0.06411 -0.12600 -3.04180 D97 1.29240 -0.00065 -0.01148 -0.06863 -0.08096 1.21144 D98 -2.94949 -0.00048 -0.00118 -0.05262 -0.05438 -3.00387 D99 1.25614 -0.00081 -0.02076 -0.05056 -0.07056 1.18558 D100 -0.81885 0.00134 0.03155 -0.05508 -0.02551 -0.84436 D101 -1.06894 -0.00048 -0.01572 0.01375 -0.00020 -1.06914 D102 0.95452 0.00204 0.02657 0.03918 0.06604 1.02056 D103 2.99732 0.00062 0.02054 0.04206 0.06092 3.05823 D104 1.02178 -0.00106 -0.03042 0.02932 0.00005 1.02183 D105 3.04524 0.00147 0.01187 0.05474 0.06629 3.11153 D106 -1.19515 0.00005 0.00584 0.05762 0.06116 -1.13399 D107 3.03780 0.00049 -0.00366 0.01755 0.01551 3.05331 D108 -1.22192 0.00302 0.03863 0.04297 0.08175 -1.14017 D109 0.82087 0.00160 0.03260 0.04585 0.07662 0.89750 Item Value Threshold Converged? Maximum Force 0.008098 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.458134 0.001800 NO RMS Displacement 0.093916 0.001200 NO Predicted change in Energy=-7.285534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125944 -0.330654 0.079830 2 6 0 -0.117983 0.045757 1.586265 3 6 0 1.311896 0.114760 2.012000 4 6 0 2.345926 -0.939893 1.634994 5 6 0 2.222765 -1.314753 0.150821 6 6 0 0.736790 -1.585122 -0.167692 7 1 0 0.619220 -1.943017 -1.197075 8 1 0 0.374006 -2.396093 0.481727 9 1 0 2.556357 -0.485011 -0.482843 10 1 0 2.843288 -2.182829 -0.107045 11 6 0 3.418037 0.101298 2.170328 12 6 0 2.221219 0.997857 2.466048 13 6 0 2.350737 2.443279 2.818962 14 6 0 3.369668 3.064143 1.825280 15 6 0 4.669487 2.234154 1.796006 16 6 0 4.415341 0.814588 1.245631 17 1 0 3.998185 0.915234 0.237099 18 1 0 5.356301 0.257708 1.147768 19 1 0 5.060275 2.155021 2.821703 20 1 0 5.445099 2.743682 1.212612 21 1 0 2.922755 3.058704 0.821844 22 1 0 3.569220 4.111226 2.082444 23 1 0 1.394311 2.978135 2.817444 24 1 0 2.774615 2.538684 3.831367 25 1 0 3.949441 -0.265040 3.061908 26 1 0 2.311011 -1.856217 2.243798 27 1 0 -0.675086 0.968420 1.784140 28 1 0 -0.626431 -0.764275 2.133136 29 1 0 -1.153173 -0.474971 -0.275570 30 1 0 0.296696 0.508382 -0.489416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552770 0.000000 3 C 2.449297 1.493508 0.000000 4 C 2.983261 2.654190 1.524350 0.000000 5 C 2.547533 3.064407 2.517375 1.535728 0.000000 6 C 1.542487 2.542984 2.823367 2.501063 1.543591 7 H 2.187572 3.499382 3.874585 3.465313 2.186984 8 H 2.162756 2.724829 3.086383 2.709061 2.167188 9 H 2.745025 3.422721 2.851780 2.176335 1.096031 10 H 3.504542 4.074680 3.480578 2.197034 1.097770 11 C 4.137217 3.584362 2.112127 1.587477 2.740855 12 C 3.601132 2.674393 1.346435 2.112127 3.272376 13 C 4.618603 3.655438 2.674393 3.584362 4.610657 14 C 5.175958 4.618603 3.601132 4.137217 4.826379 15 C 5.702601 5.268106 3.976418 3.936932 4.613873 16 C 4.826379 4.610657 3.272376 2.740855 3.246550 17 H 4.311079 4.418040 3.317706 2.850538 2.851736 18 H 5.616197 5.495907 4.138181 3.276278 3.644940 19 H 6.371288 5.726225 4.343803 4.284211 5.217701 20 H 6.463069 6.194054 4.963226 4.832392 5.289776 21 H 4.618754 4.348364 3.560637 4.121010 4.479663 22 H 6.115144 5.510871 4.590448 5.216365 5.914842 23 H 4.555633 3.521601 2.975642 4.201750 5.121143 24 H 5.542595 4.429705 3.365271 4.136221 5.357231 25 H 5.050332 4.337978 2.864122 2.250060 3.543689 26 H 3.598451 3.154341 2.221871 1.100686 2.163683 27 H 2.212199 1.095822 2.174570 3.576369 4.034620 28 H 2.157448 1.101698 2.131781 3.018922 3.514330 29 H 1.096511 2.192990 3.414282 4.013739 3.504854 30 H 1.098474 2.166663 2.728122 3.287850 2.728271 6 7 8 9 10 6 C 0.000000 7 H 1.096149 0.000000 8 H 1.100468 1.756071 0.000000 9 H 2.149509 2.527530 3.057006 0.000000 10 H 2.190495 2.488404 2.547447 1.762424 0.000000 11 C 3.936932 4.832392 4.284211 2.850538 3.276278 12 C 3.976418 4.963226 4.343803 3.317706 4.138181 13 C 5.268106 6.194054 5.726225 4.418040 5.495907 14 C 5.702601 6.463069 6.371288 4.311079 5.616197 15 C 5.823151 6.543085 6.451176 4.129447 5.144545 16 C 4.613873 5.289776 5.217701 2.851736 3.644940 17 H 4.129447 4.652296 4.915221 2.134917 3.324186 18 H 5.144545 5.725506 5.684148 3.324186 3.721023 19 H 6.451176 7.257236 6.938965 4.915221 5.684148 20 H 6.543085 7.145688 7.257236 4.652296 5.725506 21 H 5.227116 5.865110 6.030473 3.793991 5.323796 22 H 6.747900 7.490768 7.424075 5.360223 6.703429 23 H 5.492421 6.398037 5.948019 4.922970 6.106367 24 H 6.095160 7.072242 6.429233 5.272833 6.148860 25 H 4.742790 5.660823 4.897188 3.815014 3.865715 26 H 2.892568 3.835270 2.673639 3.061857 2.432376 27 H 3.510501 4.363409 3.757236 4.206412 5.087820 28 H 2.797493 3.745849 2.528015 4.129343 4.366882 29 H 2.194546 2.479054 2.568362 3.715330 4.349354 30 H 2.163319 2.571801 3.063506 2.468388 3.724775 11 12 13 14 15 11 C 0.000000 12 C 1.524350 0.000000 13 C 2.654190 1.493508 0.000000 14 C 2.983261 2.449297 1.552770 0.000000 15 C 2.501063 2.823367 2.542984 1.542487 0.000000 16 C 1.535728 2.517375 3.064407 2.547533 1.543591 17 H 2.176335 2.851780 3.422721 2.745025 2.149509 18 H 2.197034 3.480578 4.074680 3.504542 2.190495 19 H 2.709061 3.086383 2.724829 2.162756 1.100468 20 H 3.465313 3.874585 3.499382 2.187572 1.096149 21 H 3.287850 2.728122 2.166663 1.098474 2.163319 22 H 4.013739 3.414282 2.192990 1.096511 2.194546 23 H 3.576369 2.174570 1.095822 2.212199 3.510501 24 H 3.018922 2.131781 1.101698 2.157448 2.797493 25 H 1.100686 2.221871 3.154341 3.598451 2.892568 26 H 2.250060 2.864122 4.337978 5.050332 4.742790 27 H 4.201750 2.975642 3.521601 4.555633 5.492421 28 H 4.136221 3.365271 4.429705 5.542595 6.095160 29 H 5.216365 4.590448 5.510871 6.115144 6.747900 30 H 4.121010 3.560637 4.348364 4.618754 5.227116 16 17 18 19 20 16 C 0.000000 17 H 1.096031 0.000000 18 H 1.097770 1.762424 0.000000 19 H 2.167188 3.057006 2.547447 0.000000 20 H 2.186984 2.527530 2.488404 1.756071 0.000000 21 H 2.728271 2.468388 3.724775 3.063506 2.571801 22 H 3.504854 3.715330 4.349354 2.568362 2.479054 23 H 4.034620 4.206412 5.087820 3.757236 4.363409 24 H 3.514330 4.129343 4.366882 2.528015 3.745849 25 H 2.163683 3.061857 2.432376 2.673639 3.835270 26 H 3.543689 3.815014 3.865715 4.897188 5.660823 27 H 5.121143 4.922970 6.106367 5.948019 6.398037 28 H 5.357231 5.272833 6.148860 6.429233 7.072242 29 H 5.914842 5.360223 6.703429 7.424075 7.490768 30 H 4.479663 3.793991 5.323796 6.030473 5.865110 21 22 23 24 25 21 H 0.000000 22 H 1.764889 0.000000 23 H 2.514966 2.560147 0.000000 24 H 3.057711 2.482543 1.768161 0.000000 25 H 4.137541 4.500625 4.136017 3.135785 0.000000 26 H 5.152924 6.100778 4.953823 4.695791 2.426025 27 H 4.270803 5.289646 3.064160 4.307819 4.953823 28 H 5.378788 6.432462 4.307819 5.035934 4.695791 29 H 5.504940 6.992455 5.289646 6.432462 6.100778 30 H 3.888409 5.504940 4.270803 5.378788 5.152924 26 27 28 29 30 26 H 0.000000 27 H 4.136017 0.000000 28 H 3.135785 1.768161 0.000000 29 H 4.500625 2.560147 2.482543 0.000000 30 H 4.137541 2.514966 3.057711 1.764889 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800257 0.860655 2.587979 2 6 0 1.544227 -0.270543 1.827719 3 6 0 0.681432 -0.662048 0.673218 4 6 0 -0.821579 -0.885826 0.793739 5 6 0 -1.471932 0.231031 1.623275 6 6 0 -0.645996 0.432982 2.911576 7 1 0 -1.129831 1.161110 3.572844 8 1 0 -0.616672 -0.515127 3.469483 9 1 0 -1.463361 1.175636 1.067459 10 1 0 -2.520670 0.009744 1.860511 11 6 0 -0.821579 -0.885826 -0.793739 12 6 0 0.681432 -0.662048 -0.673218 13 6 0 1.544227 -0.270543 -1.827719 14 6 0 0.800257 0.860655 -2.587979 15 6 0 -0.645996 0.432982 -2.911576 16 6 0 -1.471932 0.231031 -1.623275 17 1 0 -1.463361 1.175636 -1.067459 18 1 0 -2.520670 0.009744 -1.860511 19 1 0 -0.616672 -0.515127 -3.469483 20 1 0 -1.129831 1.161110 -3.572844 21 1 0 0.771383 1.750243 -1.944204 22 1 0 1.347939 1.138981 -3.496228 23 1 0 2.556508 0.027299 -1.532080 24 1 0 1.645110 -1.123255 -2.517967 25 1 0 -1.108849 -1.862143 -1.213013 26 1 0 -1.108849 -1.862143 1.213013 27 1 0 2.556508 0.027299 1.532080 28 1 0 1.645110 -1.123255 2.517967 29 1 0 1.347939 1.138981 3.496228 30 1 0 0.771383 1.750243 1.944204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7588373 0.6974994 0.5917784 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 732.8601453885 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.22D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000000 0.000000 -0.009266 Ang= -1.06 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.081707131 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001150350 0.000540098 0.001759180 2 6 0.000420125 -0.002260472 0.000199266 3 6 0.000882529 0.000738385 -0.000285290 4 6 0.000930118 0.002091086 0.000706241 5 6 -0.000352130 -0.000929437 -0.000303500 6 6 -0.000589215 -0.000433578 0.001013257 7 1 0.000521550 0.001522368 -0.001275258 8 1 -0.000525545 -0.000901137 -0.000763997 9 1 0.001124082 0.000686576 -0.000435542 10 1 0.000009569 -0.000280830 0.000678314 11 6 -0.002092527 -0.000844385 -0.000803045 12 6 -0.000446712 -0.000552521 -0.000949014 13 6 0.001948675 -0.000776007 0.000962511 14 6 -0.001178774 -0.001721853 0.000596188 15 6 -0.000129148 0.000013220 0.001242981 16 6 0.000930718 0.000316412 0.000337059 17 1 -0.000311171 -0.000707283 -0.001152201 18 1 -0.000059337 -0.000347750 0.000643907 19 1 0.001100174 0.000677696 0.000047767 20 1 -0.000722013 0.000314669 -0.001896202 21 1 0.000293019 0.001566647 -0.000490840 22 1 0.000899581 -0.000232397 0.001366788 23 1 -0.000614911 -0.000111044 -0.001392655 24 1 -0.001523925 0.000545145 0.000599241 25 1 0.000137485 0.000141598 0.000004274 26 1 -0.000115319 -0.000103915 -0.000121957 27 1 0.000678732 0.001145289 -0.000746705 28 1 -0.000889678 0.001161100 0.000915936 29 1 -0.000337703 -0.001433998 0.000748979 30 1 -0.001138598 0.000176319 -0.001205683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260472 RMS 0.000931320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383229 RMS 0.000434938 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.19D-03 DEPred=-7.29D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 1.4270D+00 2.2127D+00 Trust test= 9.87D-01 RLast= 7.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00615 0.00707 0.00850 0.00961 Eigenvalues --- 0.01328 0.01507 0.02159 0.02286 0.02660 Eigenvalues --- 0.02684 0.02934 0.03339 0.04171 0.04328 Eigenvalues --- 0.04399 0.04479 0.04599 0.04894 0.05057 Eigenvalues --- 0.05086 0.05129 0.05392 0.05957 0.06036 Eigenvalues --- 0.06308 0.06337 0.06426 0.06776 0.07153 Eigenvalues --- 0.07473 0.07725 0.07788 0.08053 0.08061 Eigenvalues --- 0.08260 0.08274 0.08333 0.08361 0.08580 Eigenvalues --- 0.08661 0.09056 0.10989 0.11445 0.11841 Eigenvalues --- 0.12079 0.12769 0.15182 0.16075 0.17268 Eigenvalues --- 0.20511 0.20694 0.21982 0.22021 0.23554 Eigenvalues --- 0.25671 0.26233 0.26709 0.28879 0.30445 Eigenvalues --- 0.30842 0.31423 0.31770 0.32511 0.32696 Eigenvalues --- 0.33686 0.33689 0.33750 0.33755 0.33777 Eigenvalues --- 0.33801 0.33931 0.33935 0.33988 0.34179 Eigenvalues --- 0.34770 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34826 0.35204 0.49702 RFO step: Lambda=-1.80230821D-03 EMin= 5.56876127D-03 Quartic linear search produced a step of 0.33838. Iteration 1 RMS(Cart)= 0.04887182 RMS(Int)= 0.00147587 Iteration 2 RMS(Cart)= 0.00182010 RMS(Int)= 0.00033146 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00033145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033145 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93431 -0.00054 -0.00784 0.00465 -0.00349 2.93082 R2 2.91488 -0.00032 0.00496 -0.00211 0.00267 2.91755 R3 2.07211 0.00026 -0.00008 0.00112 0.00104 2.07314 R4 2.07582 0.00032 0.00253 -0.00062 0.00191 2.07772 R5 2.82232 -0.00019 0.00005 -0.00159 -0.00146 2.82086 R6 2.07080 0.00049 -0.00115 0.00235 0.00120 2.07200 R7 2.08191 0.00001 0.00178 -0.00085 0.00092 2.08283 R8 2.88060 -0.00004 -0.00094 -0.00343 -0.00415 2.87646 R9 2.54439 -0.00124 -0.00013 -0.00275 -0.00276 2.54163 R10 2.90210 0.00058 -0.00975 0.00576 -0.00370 2.89841 R11 2.99990 -0.00138 0.00226 -0.00828 -0.00615 2.99375 R12 2.07999 0.00002 0.00060 -0.00037 0.00024 2.08023 R13 2.91696 0.00073 -0.01296 0.01080 -0.00225 2.91472 R14 2.07120 0.00111 -0.00308 0.00565 0.00257 2.07377 R15 2.07448 0.00007 0.00156 -0.00055 0.00101 2.07550 R16 2.07142 0.00064 -0.00096 0.00242 0.00146 2.07288 R17 2.07958 0.00039 0.00081 0.00065 0.00146 2.08105 R18 2.88060 -0.00004 -0.00094 -0.00343 -0.00415 2.87646 R19 2.90210 0.00058 -0.00975 0.00576 -0.00370 2.89841 R20 2.07999 0.00002 0.00060 -0.00037 0.00024 2.08023 R21 2.82232 -0.00019 0.00005 -0.00159 -0.00146 2.82086 R22 2.93431 -0.00054 -0.00784 0.00465 -0.00349 2.93082 R23 2.07080 0.00049 -0.00115 0.00235 0.00120 2.07200 R24 2.08191 0.00001 0.00178 -0.00085 0.00092 2.08283 R25 2.91488 -0.00032 0.00496 -0.00211 0.00267 2.91755 R26 2.07582 0.00032 0.00253 -0.00062 0.00191 2.07772 R27 2.07211 0.00026 -0.00008 0.00112 0.00104 2.07314 R28 2.91696 0.00073 -0.01296 0.01080 -0.00225 2.91472 R29 2.07958 0.00039 0.00081 0.00065 0.00146 2.08105 R30 2.07142 0.00064 -0.00096 0.00242 0.00146 2.07288 R31 2.07120 0.00111 -0.00308 0.00565 0.00257 2.07377 R32 2.07448 0.00007 0.00156 -0.00055 0.00101 2.07550 A1 1.92833 0.00064 0.01125 0.01262 0.02224 1.95057 A2 1.92960 -0.00001 -0.00024 -0.00670 -0.00623 1.92337 A3 1.89191 0.00000 0.00681 -0.00020 0.00675 1.89866 A4 1.94435 -0.00050 -0.00225 -0.01388 -0.01573 1.92862 A5 1.89953 -0.00024 -0.00347 0.00323 -0.00034 1.89919 A6 1.86817 0.00009 -0.01217 0.00514 -0.00735 1.86082 A7 1.86780 0.00011 0.00841 0.00498 0.01219 1.88000 A8 1.95701 -0.00030 -0.00711 -0.00861 -0.01517 1.94184 A9 1.87651 0.00059 0.00074 0.01319 0.01394 1.89045 A10 1.97834 -0.00010 0.00230 -0.01409 -0.01137 1.96697 A11 1.91168 -0.00014 -0.00606 0.01007 0.00406 1.91575 A12 1.87005 -0.00011 0.00138 -0.00365 -0.00235 1.86771 A13 2.14954 -0.00008 -0.00385 0.00589 0.00117 2.15071 A14 2.45437 0.00016 0.00729 -0.00227 0.00524 2.45962 A15 1.64994 -0.00002 0.00044 -0.00087 -0.00048 1.64947 A16 1.93211 0.00007 0.00479 -0.00396 0.00068 1.93279 A17 1.49165 0.00002 -0.00044 0.00087 0.00048 1.49213 A18 2.00168 -0.00003 0.00211 -0.00186 0.00026 2.00193 A19 2.14142 -0.00012 0.00370 -0.00074 0.00275 2.14417 A20 1.90582 0.00001 -0.00460 0.00177 -0.00274 1.90308 A21 1.96159 0.00004 -0.00346 0.00282 -0.00054 1.96105 A22 1.89587 -0.00021 -0.00661 0.00476 -0.00266 1.89321 A23 1.92787 -0.00063 0.02018 -0.01705 0.00309 1.93097 A24 1.95487 0.00017 0.00006 -0.00671 -0.00737 1.94750 A25 1.88211 0.00073 0.00354 0.00742 0.01108 1.89319 A26 1.93605 -0.00002 -0.02176 0.01620 -0.00562 1.93043 A27 1.86585 -0.00001 0.00684 -0.00443 0.00220 1.86805 A28 1.94215 -0.00008 0.00914 0.00882 0.01697 1.95912 A29 1.93504 -0.00026 -0.01499 -0.00390 -0.01869 1.91635 A30 1.89679 0.00005 -0.00592 0.00864 0.00267 1.89946 A31 1.93288 0.00010 0.01065 -0.01537 -0.00406 1.92881 A32 1.90145 0.00004 0.00292 -0.00163 0.00142 1.90287 A33 1.85273 0.00017 -0.00192 0.00366 0.00122 1.85395 A34 1.49165 0.00002 -0.00044 0.00087 0.00048 1.49213 A35 2.14142 -0.00012 0.00370 -0.00074 0.00275 2.14417 A36 1.96159 0.00004 -0.00346 0.00282 -0.00054 1.96105 A37 1.93211 0.00007 0.00479 -0.00396 0.00068 1.93279 A38 2.00168 -0.00003 0.00211 -0.00186 0.00026 2.00193 A39 1.90582 0.00001 -0.00460 0.00177 -0.00274 1.90308 A40 1.64994 -0.00002 0.00044 -0.00087 -0.00048 1.64947 A41 2.45437 0.00016 0.00729 -0.00227 0.00524 2.45962 A42 2.14954 -0.00008 -0.00385 0.00589 0.00117 2.15071 A43 1.86780 0.00011 0.00841 0.00498 0.01219 1.88000 A44 1.97834 -0.00010 0.00230 -0.01409 -0.01137 1.96697 A45 1.91168 -0.00014 -0.00606 0.01007 0.00406 1.91575 A46 1.95701 -0.00030 -0.00711 -0.00861 -0.01517 1.94184 A47 1.87651 0.00059 0.00074 0.01319 0.01394 1.89045 A48 1.87005 -0.00011 0.00138 -0.00365 -0.00235 1.86771 A49 1.92833 0.00064 0.01125 0.01262 0.02224 1.95057 A50 1.89191 0.00000 0.00681 -0.00020 0.00675 1.89866 A51 1.92960 -0.00001 -0.00024 -0.00670 -0.00623 1.92337 A52 1.89953 -0.00024 -0.00347 0.00323 -0.00034 1.89919 A53 1.94435 -0.00050 -0.00225 -0.01388 -0.01573 1.92862 A54 1.86817 0.00009 -0.01217 0.00514 -0.00735 1.86082 A55 1.94215 -0.00008 0.00914 0.00882 0.01697 1.95912 A56 1.89679 0.00005 -0.00592 0.00864 0.00267 1.89946 A57 1.93504 -0.00026 -0.01499 -0.00390 -0.01869 1.91635 A58 1.90145 0.00004 0.00292 -0.00163 0.00142 1.90287 A59 1.93288 0.00010 0.01065 -0.01537 -0.00406 1.92881 A60 1.85273 0.00017 -0.00192 0.00366 0.00122 1.85395 A61 1.89587 -0.00021 -0.00661 0.00476 -0.00266 1.89321 A62 1.92787 -0.00063 0.02018 -0.01705 0.00309 1.93097 A63 1.95487 0.00017 0.00006 -0.00671 -0.00737 1.94750 A64 1.88211 0.00073 0.00354 0.00742 0.01108 1.89319 A65 1.93605 -0.00002 -0.02176 0.01620 -0.00562 1.93043 A66 1.86585 -0.00001 0.00684 -0.00443 0.00220 1.86805 D1 0.90316 -0.00026 -0.03464 -0.02741 -0.06200 0.84116 D2 3.08280 -0.00051 -0.03035 -0.04734 -0.07771 3.00509 D3 -1.14927 -0.00045 -0.03226 -0.04846 -0.08065 -1.22991 D4 3.06372 -0.00045 -0.02995 -0.04098 -0.07097 2.99275 D5 -1.03983 -0.00069 -0.02566 -0.06091 -0.08668 -1.12651 D6 1.01129 -0.00064 -0.02757 -0.06202 -0.08961 0.92168 D7 -1.17682 -0.00035 -0.04072 -0.03867 -0.07939 -1.25621 D8 1.00282 -0.00059 -0.03643 -0.05860 -0.09510 0.90772 D9 3.05394 -0.00053 -0.03835 -0.05972 -0.09803 2.95591 D10 -1.12729 0.00052 0.02444 0.03593 0.06055 -1.06674 D11 2.99639 0.00063 0.01467 0.05226 0.06730 3.06369 D12 0.96644 0.00055 0.02991 0.04491 0.07474 1.04118 D13 3.00387 0.00042 0.01840 0.04529 0.06396 3.06783 D14 0.84436 0.00053 0.00863 0.06162 0.07071 0.91507 D15 -1.18558 0.00045 0.02388 0.05427 0.07815 -1.10743 D16 0.94806 0.00075 0.03716 0.04520 0.08225 1.03032 D17 -1.21144 0.00086 0.02740 0.06152 0.08900 -1.12244 D18 3.04180 0.00078 0.04264 0.05418 0.09644 3.13824 D19 -0.78853 0.00013 0.01933 0.00556 0.02524 -0.76330 D20 2.01994 0.00044 0.03855 0.02111 0.06003 2.07996 D21 -2.95517 0.00050 0.02081 0.02224 0.04324 -2.91193 D22 -0.14670 0.00081 0.04004 0.03779 0.07803 -0.06867 D23 1.24070 0.00080 0.02177 0.02905 0.05080 1.29149 D24 -2.23402 0.00111 0.04099 0.04460 0.08559 -2.14844 D25 0.77966 0.00034 0.00943 0.01005 0.01942 0.79909 D26 2.93197 0.00023 0.01393 0.00899 0.02269 2.95466 D27 -1.38619 0.00029 0.01013 0.01231 0.02235 -1.36385 D28 -2.15230 0.00010 -0.00451 0.00106 -0.00327 -2.15557 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96503 0.00006 -0.00380 0.00333 -0.00035 1.96468 D31 -2.86341 -0.00024 -0.01495 -0.01396 -0.02897 -2.89238 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.86341 0.00024 0.01495 0.01396 0.02897 2.89238 D35 -0.83692 -0.00016 -0.01937 -0.00150 -0.02072 -0.85763 D36 1.22400 0.00023 -0.00742 0.00047 -0.00703 1.21697 D37 -2.98142 -0.00010 0.01374 -0.02090 -0.00701 -2.98842 D38 -2.55032 -0.00019 -0.02381 0.00052 -0.02312 -2.57343 D39 -0.48940 0.00021 -0.01187 0.00249 -0.00943 -0.49883 D40 1.58837 -0.00012 0.00929 -0.01888 -0.00941 1.57896 D41 1.38283 -0.00015 -0.01655 -0.00547 -0.02191 1.36092 D42 -2.83944 0.00025 -0.00461 -0.00349 -0.00823 -2.84767 D43 -0.76167 -0.00008 0.01655 -0.02486 -0.00820 -0.76987 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95030 -0.00008 -0.00604 0.00430 -0.00161 -1.95191 D46 2.00476 -0.00002 0.00174 -0.00137 0.00042 2.00518 D47 1.95030 0.00008 0.00604 -0.00430 0.00161 1.95191 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32812 0.00006 0.00777 -0.00567 0.00203 -2.32609 D50 -2.00476 0.00002 -0.00174 0.00137 -0.00042 -2.00518 D51 2.32812 -0.00006 -0.00777 0.00567 -0.00203 2.32609 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.06914 -0.00051 0.00007 -0.01835 -0.01876 1.05037 D54 -3.05331 -0.00083 -0.00525 -0.02817 -0.03375 -3.08706 D55 -1.02183 -0.00054 -0.00002 -0.03347 -0.03375 -1.05558 D56 -1.02056 -0.00005 -0.02235 -0.00488 -0.02734 -1.04790 D57 1.14017 -0.00037 -0.02766 -0.01469 -0.04233 1.09785 D58 -3.11153 -0.00009 -0.02243 -0.02000 -0.04233 3.12933 D59 -3.05823 -0.00046 -0.02061 -0.01288 -0.03340 -3.09163 D60 -0.89750 -0.00077 -0.02593 -0.02269 -0.04839 -0.94588 D61 1.13399 -0.00049 -0.02070 -0.02800 -0.04839 1.08560 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.93197 -0.00023 -0.01393 -0.00899 -0.02269 -2.95466 D64 2.15230 -0.00010 0.00451 -0.00106 0.00327 2.15557 D65 -0.77966 -0.00034 -0.00943 -0.01005 -0.01942 -0.79909 D66 -1.96503 -0.00006 0.00380 -0.00333 0.00035 -1.96468 D67 1.38619 -0.00029 -0.01013 -0.01231 -0.02235 1.36385 D68 2.55032 0.00019 0.02381 -0.00052 0.02312 2.57343 D69 0.48940 -0.00021 0.01187 -0.00249 0.00943 0.49883 D70 -1.58837 0.00012 -0.00929 0.01888 0.00941 -1.57896 D71 0.83692 0.00016 0.01937 0.00150 0.02072 0.85763 D72 -1.22400 -0.00023 0.00742 -0.00047 0.00703 -1.21697 D73 2.98142 0.00010 -0.01374 0.02090 0.00701 2.98842 D74 -1.38283 0.00015 0.01655 0.00547 0.02191 -1.36092 D75 2.83944 -0.00025 0.00461 0.00349 0.00823 2.84767 D76 0.76167 0.00008 -0.01655 0.02486 0.00820 0.76987 D77 -2.01994 -0.00044 -0.03855 -0.02111 -0.06003 -2.07996 D78 0.14670 -0.00081 -0.04004 -0.03779 -0.07803 0.06867 D79 2.23402 -0.00111 -0.04099 -0.04460 -0.08559 2.14844 D80 0.78853 -0.00013 -0.01933 -0.00556 -0.02524 0.76330 D81 2.95517 -0.00050 -0.02081 -0.02224 -0.04324 2.91193 D82 -1.24070 -0.00080 -0.02177 -0.02905 -0.05080 -1.29149 D83 -0.90316 0.00026 0.03464 0.02741 0.06200 -0.84116 D84 1.17682 0.00035 0.04072 0.03867 0.07939 1.25621 D85 -3.06372 0.00045 0.02995 0.04098 0.07097 -2.99275 D86 -3.08280 0.00051 0.03035 0.04734 0.07771 -3.00509 D87 -1.00282 0.00059 0.03643 0.05860 0.09510 -0.90772 D88 1.03983 0.00069 0.02566 0.06091 0.08668 1.12651 D89 1.14927 0.00045 0.03226 0.04846 0.08065 1.22991 D90 -3.05394 0.00053 0.03835 0.05972 0.09803 -2.95591 D91 -1.01129 0.00064 0.02757 0.06202 0.08961 -0.92168 D92 1.12729 -0.00052 -0.02444 -0.03593 -0.06055 1.06674 D93 -0.96644 -0.00055 -0.02991 -0.04491 -0.07474 -1.04118 D94 -2.99639 -0.00063 -0.01467 -0.05226 -0.06730 -3.06369 D95 -0.94806 -0.00075 -0.03716 -0.04520 -0.08225 -1.03032 D96 -3.04180 -0.00078 -0.04264 -0.05418 -0.09644 -3.13824 D97 1.21144 -0.00086 -0.02740 -0.06152 -0.08900 1.12244 D98 -3.00387 -0.00042 -0.01840 -0.04529 -0.06396 -3.06783 D99 1.18558 -0.00045 -0.02388 -0.05427 -0.07815 1.10743 D100 -0.84436 -0.00053 -0.00863 -0.06162 -0.07071 -0.91507 D101 -1.06914 0.00051 -0.00007 0.01835 0.01876 -1.05037 D102 1.02056 0.00005 0.02235 0.00488 0.02734 1.04790 D103 3.05823 0.00046 0.02061 0.01288 0.03340 3.09163 D104 1.02183 0.00054 0.00002 0.03347 0.03375 1.05558 D105 3.11153 0.00009 0.02243 0.02000 0.04233 -3.12933 D106 -1.13399 0.00049 0.02070 0.02800 0.04839 -1.08560 D107 3.05331 0.00083 0.00525 0.02817 0.03375 3.08706 D108 -1.14017 0.00037 0.02766 0.01469 0.04233 -1.09785 D109 0.89750 0.00077 0.02593 0.02269 0.04839 0.94588 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.254519 0.001800 NO RMS Displacement 0.048897 0.001200 NO Predicted change in Energy=-1.427688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167667 -0.390338 0.090670 2 6 0 -0.124910 0.052422 1.576434 3 6 0 1.308473 0.133134 1.985285 4 6 0 2.340580 -0.924665 1.620904 5 6 0 2.222944 -1.311391 0.141358 6 6 0 0.742042 -1.610347 -0.169386 7 1 0 0.627111 -1.944900 -1.207703 8 1 0 0.404357 -2.446663 0.462501 9 1 0 2.553325 -0.485765 -0.501646 10 1 0 2.851448 -2.178962 -0.100675 11 6 0 3.410495 0.114394 2.155141 12 6 0 2.216809 1.015274 2.438840 13 6 0 2.348703 2.454695 2.811573 14 6 0 3.413942 3.087976 1.879061 15 6 0 4.693066 2.226728 1.803463 16 6 0 4.416688 0.819085 1.236752 17 1 0 4.007151 0.926133 0.224287 18 1 0 5.350690 0.248202 1.147262 19 1 0 5.116496 2.129577 2.815395 20 1 0 5.452300 2.741129 1.201640 21 1 0 2.989507 3.181928 0.869163 22 1 0 3.654453 4.104555 2.214117 23 1 0 1.396899 2.995853 2.753009 24 1 0 2.704336 2.539366 3.851367 25 1 0 3.935893 -0.249038 3.051612 26 1 0 2.300336 -1.837426 2.234936 27 1 0 -0.661206 0.997104 1.725343 28 1 0 -0.642315 -0.710766 2.180297 29 1 0 -1.199756 -0.609657 -0.209716 30 1 0 0.171839 0.445522 -0.537772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550922 0.000000 3 C 2.458165 1.492735 0.000000 4 C 2.986373 2.652417 1.522155 0.000000 5 C 2.562407 3.071131 2.514553 1.533771 0.000000 6 C 1.543899 2.562088 2.828989 2.496121 1.542402 7 H 2.175800 3.508026 3.870096 3.460906 2.183570 8 H 2.166552 2.786826 3.129162 2.721643 2.167771 9 H 2.786349 3.432346 2.849126 2.177870 1.097390 10 H 3.514377 4.080499 3.475311 2.190453 1.098306 11 C 4.161735 3.582991 2.108957 1.584225 2.738332 12 C 3.629790 2.674785 1.344975 2.108957 3.269837 13 C 4.672220 3.662683 2.674785 3.582991 4.618362 14 C 5.303294 4.672220 3.629790 4.161735 4.877758 15 C 5.780088 5.290751 3.983926 3.936851 4.624109 16 C 4.877758 4.618362 3.269837 2.738332 3.248281 17 H 4.379504 4.434591 3.318557 2.855425 2.863003 18 H 5.654767 5.495881 4.129775 3.265076 3.636890 19 H 6.457281 5.772515 4.379031 4.296616 5.231002 20 H 6.528734 6.202813 4.958532 4.826658 5.289222 21 H 4.830618 4.471423 3.656055 4.224964 4.615976 22 H 6.270700 5.577634 4.618243 5.231750 5.973108 23 H 4.582816 3.516251 2.965194 4.188395 5.104451 24 H 5.565465 4.400550 3.349723 4.136035 5.368820 25 H 5.062248 4.330953 2.861197 2.246869 3.540109 26 H 3.575329 3.144354 2.220186 1.100812 2.160039 27 H 2.200166 1.096455 2.166483 3.565785 4.019513 28 H 2.166681 1.102187 2.134425 3.042422 3.567594 29 H 1.097060 2.187230 3.414817 3.998047 3.511489 30 H 1.099484 2.170818 2.784841 3.352720 2.784779 6 7 8 9 10 6 C 0.000000 7 H 1.096921 0.000000 8 H 1.101244 1.758114 0.000000 9 H 2.157736 2.517516 3.064762 0.000000 10 H 2.185781 2.495590 2.525289 1.765381 0.000000 11 C 3.936851 4.826658 4.296616 2.855425 3.265076 12 C 3.983926 4.958532 4.379031 3.318557 4.129775 13 C 5.290751 6.202813 5.772515 4.434591 5.495881 14 C 5.780088 6.528734 6.457281 4.379504 5.654767 15 C 5.850288 6.557560 6.483193 4.153269 5.140759 16 C 4.624109 5.289222 5.231002 2.863003 3.636890 17 H 4.153269 4.660267 4.940913 2.152683 3.329093 18 H 5.140759 5.715571 5.674276 3.329093 3.700632 19 H 6.483193 7.276074 6.977273 4.940913 5.674276 20 H 6.557560 7.144666 7.276074 4.660267 5.715571 21 H 5.394031 6.014868 6.207206 3.939714 5.449659 22 H 6.842757 7.580867 7.519956 5.445997 6.744305 23 H 5.494207 6.378938 5.987700 4.904260 6.085880 24 H 6.102226 7.072318 6.452504 5.303107 6.156532 25 H 4.735892 5.653826 4.899470 3.820102 3.851953 26 H 2.874127 3.829228 2.665976 3.062658 2.423933 27 H 3.515382 4.349472 3.819651 4.182295 5.075478 28 H 2.871707 3.822704 2.657007 4.177985 4.423213 29 H 2.184854 2.473114 2.529752 3.766455 4.345902 30 H 2.165049 2.523925 3.069095 2.557358 3.776146 11 12 13 14 15 11 C 0.000000 12 C 1.522155 0.000000 13 C 2.652417 1.492735 0.000000 14 C 2.986373 2.458165 1.550922 0.000000 15 C 2.496121 2.828989 2.562088 1.543899 0.000000 16 C 1.533771 2.514553 3.071131 2.562407 1.542402 17 H 2.177870 2.849126 3.432346 2.786349 2.157736 18 H 2.190453 3.475311 4.080499 3.514377 2.185781 19 H 2.721643 3.129162 2.786826 2.166552 1.101244 20 H 3.460906 3.870096 3.508026 2.175800 1.096921 21 H 3.352720 2.784841 2.170818 1.099484 2.165049 22 H 3.998047 3.414817 2.187230 1.097060 2.184854 23 H 3.565785 2.166483 1.096455 2.200166 3.515382 24 H 3.042422 2.134425 1.102187 2.166681 2.871707 25 H 1.100812 2.220186 3.144354 3.575329 2.874127 26 H 2.246869 2.861197 4.330953 5.062248 4.735892 27 H 4.188395 2.965194 3.516251 4.582816 5.494207 28 H 4.136035 3.349723 4.400550 5.565465 6.102226 29 H 5.231750 4.618243 5.577634 6.270700 6.842757 30 H 4.224964 3.656055 4.471423 4.830618 5.394031 16 17 18 19 20 16 C 0.000000 17 H 1.097390 0.000000 18 H 1.098306 1.765381 0.000000 19 H 2.167771 3.064762 2.525289 0.000000 20 H 2.183570 2.517516 2.495590 1.758114 0.000000 21 H 2.784779 2.557358 3.776146 3.069095 2.523925 22 H 3.511489 3.766455 4.345902 2.529752 2.473114 23 H 4.019513 4.182295 5.075478 3.819651 4.349472 24 H 3.567594 4.177985 4.423213 2.657007 3.822704 25 H 2.160039 3.062658 2.423933 2.665976 3.829228 26 H 3.540109 3.820102 3.851953 4.899470 5.653826 27 H 5.104451 4.904260 6.085880 5.987700 6.378938 28 H 5.368820 5.303107 6.156532 6.452504 7.072318 29 H 5.973108 5.445997 6.744305 7.519956 7.580867 30 H 4.615976 3.939714 5.449659 6.207206 6.014868 21 22 23 24 25 21 H 0.000000 22 H 1.761333 0.000000 23 H 2.473842 2.572192 0.000000 24 H 3.063943 2.456242 1.767530 0.000000 25 H 4.174956 4.442339 4.130977 3.151434 0.000000 26 H 5.247304 6.094358 4.944207 4.683201 2.421773 27 H 4.339839 5.340417 3.047440 4.269124 4.944207 28 H 5.482906 6.453733 4.269124 4.955391 4.683201 29 H 5.752392 7.187635 5.340417 6.453733 6.094358 30 H 4.172126 5.752392 4.339839 5.482906 5.247304 26 27 28 29 30 26 H 0.000000 27 H 4.130977 0.000000 28 H 3.151434 1.767530 0.000000 29 H 4.442339 2.572192 2.456242 0.000000 30 H 4.174956 2.473842 3.063943 1.761333 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795125 0.826265 2.651647 2 6 0 1.551851 -0.250685 1.831341 3 6 0 0.689836 -0.627839 0.672487 4 6 0 -0.807443 -0.874422 0.792113 5 6 0 -1.474686 0.227834 1.624141 6 6 0 -0.667489 0.414458 2.925144 7 1 0 -1.148110 1.158358 3.572333 8 1 0 -0.670940 -0.531692 3.488637 9 1 0 -1.475983 1.178718 1.076342 10 1 0 -2.521765 -0.014544 1.850316 11 6 0 -0.807443 -0.874422 -0.792113 12 6 0 0.689836 -0.627839 -0.672487 13 6 0 1.551851 -0.250685 -1.831341 14 6 0 0.795125 0.826265 -2.651647 15 6 0 -0.667489 0.414458 -2.925144 16 6 0 -1.474686 0.227834 -1.624141 17 1 0 -1.475983 1.178718 -1.076342 18 1 0 -2.521765 -0.014544 -1.850316 19 1 0 -0.670940 -0.531692 -3.488637 20 1 0 -1.148110 1.158358 -3.572333 21 1 0 0.798213 1.769116 -2.086063 22 1 0 1.321251 1.023864 -3.593817 23 1 0 2.541744 0.106658 -1.523720 24 1 0 1.712556 -1.128874 -2.477696 25 1 0 -1.080128 -1.855268 -1.210887 26 1 0 -1.080128 -1.855268 1.210887 27 1 0 2.541744 0.106658 1.523720 28 1 0 1.712556 -1.128874 2.477696 29 1 0 1.321251 1.023864 3.593817 30 1 0 0.798213 1.769116 2.086063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7744505 0.6893308 0.5822967 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 731.3783984587 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.14D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003633 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.083405876 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242937 -0.000048032 -0.000248882 2 6 0.000091180 -0.000130359 0.000689762 3 6 -0.000498658 -0.000556379 -0.000588996 4 6 0.000993649 0.001342228 0.000615843 5 6 0.000203467 -0.001113086 -0.000147835 6 6 -0.002065026 -0.000532986 0.000256114 7 1 0.000523204 0.000596528 -0.000588988 8 1 -0.000047971 -0.000194199 -0.000615549 9 1 0.000264399 0.000267988 0.000079820 10 1 -0.000058811 0.000214239 -0.000101455 11 6 -0.001382360 -0.000965256 -0.000570560 12 6 0.000717402 0.000624609 0.000018214 13 6 -0.000190690 -0.000404099 0.000549017 14 6 0.000265032 -0.000997733 -0.000737175 15 6 0.000174227 0.001641686 0.001374231 16 6 0.001071284 -0.000270297 0.000285489 17 1 -0.000250556 -0.000232116 -0.000177311 18 1 -0.000148746 0.000126898 -0.000146362 19 1 0.000448206 0.000287669 -0.000367795 20 1 -0.000214254 -0.000119662 -0.000957221 21 1 0.000036102 0.000188626 0.000216720 22 1 0.000386513 -0.000275937 0.000869019 23 1 -0.000345311 0.000110326 -0.000271478 24 1 -0.000596149 0.000178253 -0.000223423 25 1 0.000034499 0.000112082 0.000141228 26 1 -0.000160593 -0.000077384 0.000043813 27 1 -0.000004397 0.000441407 -0.000101251 28 1 -0.000108483 0.000651854 0.000020081 29 1 -0.000117445 -0.000765360 0.000617380 30 1 -0.000262648 -0.000101508 0.000067547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065026 RMS 0.000585821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922965 RMS 0.000273161 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.70D-03 DEPred=-1.43D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 2.4000D+00 1.6784D+00 Trust test= 1.19D+00 RLast= 5.59D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00492 0.00548 0.00698 0.00772 0.00938 Eigenvalues --- 0.01294 0.01495 0.02173 0.02285 0.02650 Eigenvalues --- 0.02653 0.02915 0.03333 0.04178 0.04291 Eigenvalues --- 0.04349 0.04470 0.04617 0.04860 0.05038 Eigenvalues --- 0.05039 0.05106 0.05350 0.05870 0.05935 Eigenvalues --- 0.06179 0.06194 0.06392 0.06837 0.07196 Eigenvalues --- 0.07497 0.07749 0.07797 0.08215 0.08249 Eigenvalues --- 0.08362 0.08388 0.08482 0.08484 0.08687 Eigenvalues --- 0.08750 0.09134 0.11035 0.11492 0.11952 Eigenvalues --- 0.12184 0.12889 0.15343 0.16253 0.17477 Eigenvalues --- 0.20748 0.20794 0.21960 0.22037 0.23524 Eigenvalues --- 0.25854 0.26359 0.26757 0.28927 0.30403 Eigenvalues --- 0.30889 0.31474 0.31809 0.32513 0.32699 Eigenvalues --- 0.33689 0.33705 0.33750 0.33756 0.33777 Eigenvalues --- 0.33802 0.33935 0.33942 0.33988 0.34140 Eigenvalues --- 0.34792 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.35178 0.49799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.73728924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48118 -0.48118 Iteration 1 RMS(Cart)= 0.02546378 RMS(Int)= 0.00039703 Iteration 2 RMS(Cart)= 0.00048609 RMS(Int)= 0.00012658 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012658 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93082 0.00025 -0.00168 0.00271 0.00094 2.93176 R2 2.91755 -0.00050 0.00128 -0.00217 -0.00100 2.91655 R3 2.07314 0.00009 0.00050 0.00008 0.00058 2.07372 R4 2.07772 -0.00019 0.00092 -0.00142 -0.00050 2.07722 R5 2.82086 -0.00022 -0.00070 -0.00106 -0.00174 2.81912 R6 2.07200 0.00037 0.00058 0.00096 0.00153 2.07353 R7 2.08283 -0.00040 0.00044 -0.00179 -0.00134 2.08149 R8 2.87646 0.00007 -0.00200 0.00020 -0.00168 2.87478 R9 2.54163 0.00023 -0.00133 0.00160 0.00029 2.54193 R10 2.89841 0.00088 -0.00178 0.00467 0.00298 2.90138 R11 2.99375 -0.00022 -0.00296 0.00134 -0.00164 2.99212 R12 2.08023 0.00010 0.00011 0.00035 0.00046 2.08070 R13 2.91472 0.00092 -0.00108 0.00408 0.00298 2.91770 R14 2.07377 0.00023 0.00124 -0.00052 0.00072 2.07448 R15 2.07550 -0.00018 0.00049 -0.00091 -0.00042 2.07508 R16 2.07288 0.00032 0.00070 0.00042 0.00112 2.07400 R17 2.08105 -0.00019 0.00070 -0.00141 -0.00070 2.08035 R18 2.87646 0.00007 -0.00200 0.00020 -0.00168 2.87478 R19 2.89841 0.00088 -0.00178 0.00467 0.00298 2.90138 R20 2.08023 0.00010 0.00011 0.00035 0.00046 2.08070 R21 2.82086 -0.00022 -0.00070 -0.00106 -0.00174 2.81912 R22 2.93082 0.00025 -0.00168 0.00271 0.00094 2.93176 R23 2.07200 0.00037 0.00058 0.00096 0.00153 2.07353 R24 2.08283 -0.00040 0.00044 -0.00179 -0.00134 2.08149 R25 2.91755 -0.00050 0.00128 -0.00217 -0.00100 2.91655 R26 2.07772 -0.00019 0.00092 -0.00142 -0.00050 2.07722 R27 2.07314 0.00009 0.00050 0.00008 0.00058 2.07372 R28 2.91472 0.00092 -0.00108 0.00408 0.00298 2.91770 R29 2.08105 -0.00019 0.00070 -0.00141 -0.00070 2.08035 R30 2.07288 0.00032 0.00070 0.00042 0.00112 2.07400 R31 2.07377 0.00023 0.00124 -0.00052 0.00072 2.07448 R32 2.07550 -0.00018 0.00049 -0.00091 -0.00042 2.07508 A1 1.95057 0.00084 0.01070 0.00530 0.01538 1.96595 A2 1.92337 -0.00017 -0.00300 -0.00333 -0.00601 1.91736 A3 1.89866 -0.00044 0.00325 -0.00409 -0.00081 1.89785 A4 1.92862 -0.00052 -0.00757 -0.00312 -0.01043 1.91819 A5 1.89919 -0.00007 -0.00016 0.00022 0.00000 1.89919 A6 1.86082 0.00034 -0.00353 0.00502 0.00136 1.86218 A7 1.88000 -0.00026 0.00587 -0.00020 0.00514 1.88513 A8 1.94184 0.00017 -0.00730 0.00148 -0.00563 1.93620 A9 1.89045 0.00009 0.00671 -0.00152 0.00522 1.89568 A10 1.96697 0.00001 -0.00547 0.00158 -0.00369 1.96328 A11 1.91575 0.00013 0.00196 -0.00014 0.00175 1.91750 A12 1.86771 -0.00013 -0.00113 -0.00133 -0.00247 1.86523 A13 2.15071 0.00032 0.00056 0.00283 0.00309 2.15380 A14 2.45962 -0.00022 0.00252 -0.00270 -0.00011 2.45951 A15 1.64947 -0.00008 -0.00023 -0.00005 -0.00029 1.64918 A16 1.93279 -0.00020 0.00033 -0.00207 -0.00182 1.93097 A17 1.49213 0.00008 0.00023 0.00005 0.00029 1.49242 A18 2.00193 0.00002 0.00012 -0.00222 -0.00208 1.99985 A19 2.14417 0.00009 0.00132 0.00359 0.00496 2.14913 A20 1.90308 0.00001 -0.00132 -0.00016 -0.00149 1.90159 A21 1.96105 0.00000 -0.00026 0.00021 -0.00006 1.96099 A22 1.89321 0.00025 -0.00128 0.00520 0.00365 1.89686 A23 1.93097 -0.00056 0.00149 -0.00627 -0.00476 1.92620 A24 1.94750 0.00028 -0.00355 0.00558 0.00213 1.94963 A25 1.89319 0.00015 0.00533 -0.00479 0.00061 1.89379 A26 1.93043 -0.00014 -0.00270 0.00177 -0.00087 1.92956 A27 1.86805 0.00001 0.00106 -0.00195 -0.00092 1.86712 A28 1.95912 -0.00060 0.00817 -0.00318 0.00446 1.96358 A29 1.91635 0.00025 -0.00899 0.00119 -0.00760 1.90874 A30 1.89946 0.00025 0.00129 0.00484 0.00614 1.90560 A31 1.92881 -0.00002 -0.00195 -0.00601 -0.00776 1.92105 A32 1.90287 0.00017 0.00068 0.00210 0.00281 1.90568 A33 1.85395 -0.00002 0.00059 0.00152 0.00205 1.85601 A34 1.49213 0.00008 0.00023 0.00005 0.00029 1.49242 A35 2.14417 0.00009 0.00132 0.00359 0.00496 2.14913 A36 1.96105 0.00000 -0.00026 0.00021 -0.00006 1.96099 A37 1.93279 -0.00020 0.00033 -0.00207 -0.00182 1.93097 A38 2.00193 0.00002 0.00012 -0.00222 -0.00208 1.99985 A39 1.90308 0.00001 -0.00132 -0.00016 -0.00149 1.90159 A40 1.64947 -0.00008 -0.00023 -0.00005 -0.00029 1.64918 A41 2.45962 -0.00022 0.00252 -0.00270 -0.00011 2.45951 A42 2.15071 0.00032 0.00056 0.00283 0.00309 2.15380 A43 1.88000 -0.00026 0.00587 -0.00020 0.00514 1.88513 A44 1.96697 0.00001 -0.00547 0.00158 -0.00369 1.96328 A45 1.91575 0.00013 0.00196 -0.00014 0.00175 1.91750 A46 1.94184 0.00017 -0.00730 0.00148 -0.00563 1.93620 A47 1.89045 0.00009 0.00671 -0.00152 0.00522 1.89568 A48 1.86771 -0.00013 -0.00113 -0.00133 -0.00247 1.86523 A49 1.95057 0.00084 0.01070 0.00530 0.01538 1.96595 A50 1.89866 -0.00044 0.00325 -0.00409 -0.00081 1.89785 A51 1.92337 -0.00017 -0.00300 -0.00333 -0.00601 1.91736 A52 1.89919 -0.00007 -0.00016 0.00022 0.00000 1.89919 A53 1.92862 -0.00052 -0.00757 -0.00312 -0.01043 1.91819 A54 1.86082 0.00034 -0.00353 0.00502 0.00136 1.86218 A55 1.95912 -0.00060 0.00817 -0.00318 0.00446 1.96358 A56 1.89946 0.00025 0.00129 0.00484 0.00614 1.90560 A57 1.91635 0.00025 -0.00899 0.00119 -0.00760 1.90874 A58 1.90287 0.00017 0.00068 0.00210 0.00281 1.90568 A59 1.92881 -0.00002 -0.00195 -0.00601 -0.00776 1.92105 A60 1.85395 -0.00002 0.00059 0.00152 0.00205 1.85601 A61 1.89321 0.00025 -0.00128 0.00520 0.00365 1.89686 A62 1.93097 -0.00056 0.00149 -0.00627 -0.00476 1.92620 A63 1.94750 0.00028 -0.00355 0.00558 0.00213 1.94963 A64 1.89319 0.00015 0.00533 -0.00479 0.00061 1.89379 A65 1.93043 -0.00014 -0.00270 0.00177 -0.00087 1.92956 A66 1.86805 0.00001 0.00106 -0.00195 -0.00092 1.86712 D1 0.84116 0.00006 -0.02984 -0.00215 -0.03204 0.80912 D2 3.00509 0.00001 -0.03739 0.00065 -0.03680 2.96828 D3 -1.22991 0.00001 -0.03881 -0.00104 -0.03988 -1.26979 D4 2.99275 -0.00014 -0.03415 -0.00483 -0.03904 2.95371 D5 -1.12651 -0.00019 -0.04171 -0.00203 -0.04380 -1.17031 D6 0.92168 -0.00019 -0.04312 -0.00372 -0.04688 0.87480 D7 -1.25621 -0.00008 -0.03820 -0.00304 -0.04124 -1.29745 D8 0.90772 -0.00013 -0.04576 -0.00024 -0.04601 0.86171 D9 2.95591 -0.00014 -0.04717 -0.00193 -0.04909 2.90682 D10 -1.06674 0.00023 0.02914 0.00579 0.03495 -1.03178 D11 3.06369 0.00048 0.03238 0.01489 0.04732 3.11101 D12 1.04118 0.00023 0.03596 0.00968 0.04563 1.08681 D13 3.06783 0.00023 0.03078 0.00857 0.03945 3.10727 D14 0.91507 0.00048 0.03402 0.01768 0.05181 0.96688 D15 -1.10743 0.00023 0.03760 0.01247 0.05012 -1.05732 D16 1.03032 0.00016 0.03958 0.00416 0.04370 1.07402 D17 -1.12244 0.00041 0.04283 0.01326 0.05606 -1.06638 D18 3.13824 0.00016 0.04641 0.00805 0.05437 -3.09057 D19 -0.76330 0.00026 0.01214 0.00330 0.01548 -0.74781 D20 2.07996 0.00035 0.02888 0.00407 0.03298 2.11294 D21 -2.91193 0.00022 0.02081 0.00054 0.02140 -2.89053 D22 -0.06867 0.00031 0.03755 0.00131 0.03890 -0.02977 D23 1.29149 0.00028 0.02444 0.00129 0.02570 1.31720 D24 -2.14844 0.00037 0.04118 0.00206 0.04320 -2.10523 D25 0.79909 -0.00009 0.00935 -0.00373 0.00557 0.80466 D26 2.95466 0.00000 0.01092 -0.00016 0.01076 2.96542 D27 -1.36385 0.00004 0.01075 -0.00013 0.01061 -1.35323 D28 -2.15557 -0.00009 -0.00157 -0.00358 -0.00519 -2.16076 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96468 0.00004 -0.00017 0.00002 -0.00015 1.96453 D31 -2.89238 -0.00013 -0.01394 -0.00111 -0.01498 -2.90737 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.89238 0.00013 0.01394 0.00111 0.01498 2.90737 D35 -0.85763 0.00009 -0.00997 0.00308 -0.00685 -0.86448 D36 1.21697 0.00009 -0.00338 -0.00327 -0.00669 1.21028 D37 -2.98842 -0.00009 -0.00337 -0.00625 -0.00962 -2.99804 D38 -2.57343 0.00009 -0.01112 0.00277 -0.00829 -2.58173 D39 -0.49883 0.00009 -0.00454 -0.00358 -0.00813 -0.50696 D40 1.57896 -0.00009 -0.00453 -0.00656 -0.01106 1.56790 D41 1.36092 -0.00002 -0.01054 -0.00140 -0.01191 1.34900 D42 -2.84767 -0.00002 -0.00396 -0.00775 -0.01175 -2.85942 D43 -0.76987 -0.00020 -0.00395 -0.01073 -0.01468 -0.78456 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95191 0.00018 -0.00077 0.00184 0.00113 -1.95079 D46 2.00518 0.00006 0.00020 -0.00237 -0.00214 2.00304 D47 1.95191 -0.00018 0.00077 -0.00184 -0.00113 1.95079 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32609 -0.00012 0.00098 -0.00421 -0.00327 -2.32936 D50 -2.00518 -0.00006 -0.00020 0.00237 0.00214 -2.00304 D51 2.32609 0.00012 -0.00098 0.00421 0.00327 2.32936 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.05037 -0.00042 -0.00903 -0.00539 -0.01453 1.03584 D54 -3.08706 -0.00053 -0.01624 -0.01050 -0.02683 -3.11389 D55 -1.05558 -0.00046 -0.01624 -0.01086 -0.02713 -1.08271 D56 -1.04790 0.00002 -0.01316 0.00192 -0.01127 -1.05917 D57 1.09785 -0.00009 -0.02037 -0.00319 -0.02357 1.07428 D58 3.12933 -0.00002 -0.02037 -0.00355 -0.02387 3.10546 D59 -3.09163 0.00001 -0.01607 0.00612 -0.01002 -3.10165 D60 -0.94588 -0.00010 -0.02328 0.00101 -0.02231 -0.96820 D61 1.08560 -0.00004 -0.02328 0.00065 -0.02262 1.06298 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.95466 0.00000 -0.01092 0.00016 -0.01076 -2.96542 D64 2.15557 0.00009 0.00157 0.00358 0.00519 2.16076 D65 -0.79909 0.00009 -0.00935 0.00373 -0.00557 -0.80466 D66 -1.96468 -0.00004 0.00017 -0.00002 0.00015 -1.96453 D67 1.36385 -0.00004 -0.01075 0.00013 -0.01061 1.35323 D68 2.57343 -0.00009 0.01112 -0.00277 0.00829 2.58173 D69 0.49883 -0.00009 0.00454 0.00358 0.00813 0.50696 D70 -1.57896 0.00009 0.00453 0.00656 0.01106 -1.56790 D71 0.85763 -0.00009 0.00997 -0.00308 0.00685 0.86448 D72 -1.21697 -0.00009 0.00338 0.00327 0.00669 -1.21028 D73 2.98842 0.00009 0.00337 0.00625 0.00962 2.99804 D74 -1.36092 0.00002 0.01054 0.00140 0.01191 -1.34900 D75 2.84767 0.00002 0.00396 0.00775 0.01175 2.85942 D76 0.76987 0.00020 0.00395 0.01073 0.01468 0.78456 D77 -2.07996 -0.00035 -0.02888 -0.00407 -0.03298 -2.11294 D78 0.06867 -0.00031 -0.03755 -0.00131 -0.03890 0.02977 D79 2.14844 -0.00037 -0.04118 -0.00206 -0.04320 2.10523 D80 0.76330 -0.00026 -0.01214 -0.00330 -0.01548 0.74781 D81 2.91193 -0.00022 -0.02081 -0.00054 -0.02140 2.89053 D82 -1.29149 -0.00028 -0.02444 -0.00129 -0.02570 -1.31720 D83 -0.84116 -0.00006 0.02984 0.00215 0.03204 -0.80912 D84 1.25621 0.00008 0.03820 0.00304 0.04124 1.29745 D85 -2.99275 0.00014 0.03415 0.00483 0.03904 -2.95371 D86 -3.00509 -0.00001 0.03739 -0.00065 0.03680 -2.96828 D87 -0.90772 0.00013 0.04576 0.00024 0.04601 -0.86171 D88 1.12651 0.00019 0.04171 0.00203 0.04380 1.17031 D89 1.22991 -0.00001 0.03881 0.00104 0.03988 1.26979 D90 -2.95591 0.00014 0.04717 0.00193 0.04909 -2.90682 D91 -0.92168 0.00019 0.04312 0.00372 0.04688 -0.87480 D92 1.06674 -0.00023 -0.02914 -0.00579 -0.03495 1.03178 D93 -1.04118 -0.00023 -0.03596 -0.00968 -0.04563 -1.08681 D94 -3.06369 -0.00048 -0.03238 -0.01489 -0.04732 -3.11101 D95 -1.03032 -0.00016 -0.03958 -0.00416 -0.04370 -1.07402 D96 -3.13824 -0.00016 -0.04641 -0.00805 -0.05437 3.09057 D97 1.12244 -0.00041 -0.04283 -0.01326 -0.05606 1.06638 D98 -3.06783 -0.00023 -0.03078 -0.00857 -0.03945 -3.10727 D99 1.10743 -0.00023 -0.03760 -0.01247 -0.05012 1.05732 D100 -0.91507 -0.00048 -0.03402 -0.01768 -0.05181 -0.96688 D101 -1.05037 0.00042 0.00903 0.00539 0.01453 -1.03584 D102 1.04790 -0.00002 0.01316 -0.00192 0.01127 1.05917 D103 3.09163 -0.00001 0.01607 -0.00612 0.01002 3.10165 D104 1.05558 0.00046 0.01624 0.01086 0.02713 1.08271 D105 -3.12933 0.00002 0.02037 0.00355 0.02387 -3.10546 D106 -1.08560 0.00004 0.02328 -0.00065 0.02262 -1.06298 D107 3.08706 0.00053 0.01624 0.01050 0.02683 3.11389 D108 -1.09785 0.00009 0.02037 0.00319 0.02357 -1.07428 D109 0.94588 0.00010 0.02328 -0.00101 0.02231 0.96820 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.131510 0.001800 NO RMS Displacement 0.025464 0.001200 NO Predicted change in Energy=-2.928370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186796 -0.421592 0.097171 2 6 0 -0.127109 0.058481 1.571237 3 6 0 1.307572 0.140900 1.971755 4 6 0 2.338687 -0.919496 1.615925 5 6 0 2.219175 -1.315880 0.137451 6 6 0 0.739009 -1.626487 -0.173211 7 1 0 0.631612 -1.940343 -1.219393 8 1 0 0.411602 -2.479278 0.441175 9 1 0 2.544429 -0.489009 -0.507214 10 1 0 2.853218 -2.179274 -0.104057 11 6 0 3.408018 0.118995 2.149869 12 6 0 2.216013 1.023141 2.425363 13 6 0 2.345509 2.459788 2.805880 14 6 0 3.436989 3.097682 1.906622 15 6 0 4.708840 2.228853 1.809029 16 6 0 4.422114 0.823525 1.237436 17 1 0 4.011781 0.936024 0.225473 18 1 0 5.352663 0.248087 1.143981 19 1 0 5.155739 2.128037 2.810047 20 1 0 5.453983 2.742950 1.188543 21 1 0 3.025206 3.238042 0.897160 22 1 0 3.694263 4.095596 2.283709 23 1 0 1.397089 3.004477 2.717539 24 1 0 2.664213 2.541286 3.857086 25 1 0 3.927782 -0.241109 3.051255 26 1 0 2.292762 -1.828975 2.234846 27 1 0 -0.652673 1.013831 1.694040 28 1 0 -0.650143 -0.677483 2.202141 29 1 0 -1.220023 -0.676960 -0.170122 30 1 0 0.112508 0.409348 -0.557226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551420 0.000000 3 C 2.462437 1.491816 0.000000 4 C 2.988743 2.653033 1.521267 0.000000 5 C 2.567114 3.074030 2.513543 1.535346 0.000000 6 C 1.543371 2.575340 2.836864 2.501962 1.543982 7 H 2.170193 3.515476 3.869357 3.463418 2.179757 8 H 2.170367 2.829747 3.163980 2.743467 2.170959 9 H 2.798110 3.428822 2.841107 2.176090 1.097770 10 H 3.517332 4.086136 3.475806 2.193199 1.098083 11 C 4.174744 3.582680 2.108098 1.583360 2.742634 12 C 3.644341 2.674008 1.345130 2.108098 3.271937 13 C 4.695958 3.661210 2.674008 3.582680 4.625164 14 C 5.365745 4.695958 3.644341 4.174744 4.908418 15 C 5.824309 5.305984 3.994328 3.945506 4.643031 16 C 4.908418 4.625164 3.271937 2.742634 3.261894 17 H 4.414479 4.439771 3.315791 2.859292 2.879627 18 H 5.677138 5.499673 4.130310 3.266501 3.643877 19 H 6.511757 5.807426 4.411331 4.318468 5.256114 20 H 6.559254 6.204951 4.957501 4.827135 5.295553 21 H 4.934558 4.527811 3.700987 4.274699 4.686688 22 H 6.344175 5.604355 4.629603 5.237811 6.005529 23 H 4.594885 3.509427 2.960453 4.183028 5.098840 24 H 5.571701 4.379601 3.340179 4.135913 5.376939 25 H 5.068426 4.326933 2.859503 2.246242 3.544675 26 H 3.563508 3.139848 2.218158 1.101057 2.160498 27 H 2.197150 1.097266 2.163722 3.562596 4.012236 28 H 2.170499 1.101475 2.134356 3.055376 3.592142 29 H 1.097367 2.183499 3.412516 3.989135 3.511538 30 H 1.099218 2.170456 2.809979 3.382939 2.810166 6 7 8 9 10 6 C 0.000000 7 H 1.097514 0.000000 8 H 1.100872 1.759643 0.000000 9 H 2.159850 2.504483 3.067501 0.000000 10 H 2.186375 2.497318 2.519676 1.764903 0.000000 11 C 3.945506 4.827135 4.318468 2.859292 3.266501 12 C 3.994328 4.957501 4.411331 3.315791 4.130310 13 C 5.305984 6.204951 5.807426 4.439771 5.499673 14 C 5.824309 6.559254 6.511757 4.414479 5.677138 15 C 5.878136 6.570946 6.519492 4.175696 5.151197 16 C 4.643031 5.295553 5.256114 2.879627 3.643877 17 H 4.175696 4.667619 4.967101 2.172710 3.340051 18 H 5.151197 5.715163 5.687402 3.340051 3.700934 19 H 6.519492 7.297659 7.024652 4.967101 5.687402 20 H 6.570946 7.140494 7.297659 4.667619 5.715163 21 H 5.480514 6.084798 6.302903 4.011773 5.511745 22 H 6.892910 7.621293 7.576262 5.489078 6.766297 23 H 5.498666 6.366839 6.018686 4.890795 6.078898 24 H 6.109012 7.070156 6.476786 5.314523 6.165230 25 H 4.741806 5.656021 4.917869 3.825941 3.855797 26 H 2.872959 3.834527 2.679349 3.062310 2.430492 27 H 3.520608 4.343342 3.860590 4.162392 5.071523 28 H 2.910782 3.865825 2.734002 4.193020 4.455049 29 H 2.177020 2.475006 2.506837 3.784184 4.341958 30 H 2.164392 2.495793 3.070899 2.593026 3.797079 11 12 13 14 15 11 C 0.000000 12 C 1.521267 0.000000 13 C 2.653033 1.491816 0.000000 14 C 2.988743 2.462437 1.551420 0.000000 15 C 2.501962 2.836864 2.575340 1.543371 0.000000 16 C 1.535346 2.513543 3.074030 2.567114 1.543982 17 H 2.176090 2.841107 3.428822 2.798110 2.159850 18 H 2.193199 3.475806 4.086136 3.517332 2.186375 19 H 2.743467 3.163980 2.829747 2.170367 1.100872 20 H 3.463418 3.869357 3.515476 2.170193 1.097514 21 H 3.382939 2.809979 2.170456 1.099218 2.164392 22 H 3.989135 3.412516 2.183499 1.097367 2.177020 23 H 3.562596 2.163722 1.097266 2.197150 3.520608 24 H 3.055376 2.134356 1.101475 2.170499 2.910782 25 H 1.101057 2.218158 3.139848 3.563508 2.872959 26 H 2.246242 2.859503 4.326933 5.068426 4.741806 27 H 4.183028 2.960453 3.509427 4.594885 5.498666 28 H 4.135913 3.340179 4.379601 5.571701 6.109012 29 H 5.237811 4.629603 5.604355 6.344175 6.892910 30 H 4.274699 3.700987 4.527811 4.934558 5.480514 16 17 18 19 20 16 C 0.000000 17 H 1.097770 0.000000 18 H 1.098083 1.764903 0.000000 19 H 2.170959 3.067501 2.519676 0.000000 20 H 2.179757 2.504483 2.497318 1.759643 0.000000 21 H 2.810166 2.593026 3.797079 3.070899 2.495793 22 H 3.511538 3.784184 4.341958 2.506837 2.475006 23 H 4.012236 4.162392 5.071523 3.860590 4.343342 24 H 3.592142 4.193020 4.455049 2.734002 3.865825 25 H 2.160498 3.062310 2.430492 2.679349 3.834527 26 H 3.544675 3.825941 3.855797 4.917869 5.656021 27 H 5.098840 4.890795 6.078898 6.018686 6.366839 28 H 5.376939 5.314523 6.165230 6.476786 7.070156 29 H 6.005529 5.489078 6.766297 7.576262 7.621293 30 H 4.686688 4.011773 5.511745 6.302903 6.084798 21 22 23 24 25 21 H 0.000000 22 H 1.762258 0.000000 23 H 2.453385 2.579876 0.000000 24 H 3.062180 2.439753 1.765989 0.000000 25 H 4.190377 4.410291 4.129117 3.160331 0.000000 26 H 5.291554 6.088278 4.939381 4.676411 2.420978 27 H 4.371376 5.361048 3.035086 4.244246 4.939381 28 H 5.526527 6.454672 4.244246 4.907573 4.676411 29 H 5.872674 7.276591 5.361048 6.454672 6.088278 30 H 4.312836 5.872674 4.371376 5.526527 5.291554 26 27 28 29 30 26 H 0.000000 27 H 4.129117 0.000000 28 H 3.160331 1.765989 0.000000 29 H 4.410291 2.579876 2.439753 0.000000 30 H 4.190377 2.453385 3.062180 1.762258 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792277 0.807196 2.682873 2 6 0 1.556212 -0.240156 1.830605 3 6 0 0.692101 -0.611333 0.672565 4 6 0 -0.802249 -0.870142 0.791680 5 6 0 -1.475868 0.224918 1.630947 6 6 0 -0.676292 0.407618 2.939068 7 1 0 -1.155234 1.167069 3.570247 8 1 0 -0.700815 -0.531899 3.512326 9 1 0 -1.475540 1.178080 1.086355 10 1 0 -2.523865 -0.018595 1.850467 11 6 0 -0.802249 -0.870142 -0.791680 12 6 0 0.692101 -0.611333 -0.672565 13 6 0 1.556212 -0.240156 -1.830605 14 6 0 0.792277 0.807196 -2.682873 15 6 0 -0.676292 0.407618 -2.939068 16 6 0 -1.475868 0.224918 -1.630947 17 1 0 -1.475540 1.178080 -1.086355 18 1 0 -2.523865 -0.018595 -1.850467 19 1 0 -0.700815 -0.531899 -3.512326 20 1 0 -1.155234 1.167069 -3.570247 21 1 0 0.810513 1.771972 -2.156418 22 1 0 1.310121 0.959577 -3.638296 23 1 0 2.534008 0.147009 -1.517543 24 1 0 1.748503 -1.127803 -2.453786 25 1 0 -1.064773 -1.854016 -1.210489 26 1 0 -1.064773 -1.854016 1.210489 27 1 0 2.534008 0.147009 1.517543 28 1 0 1.748503 -1.127803 2.453786 29 1 0 1.310121 0.959577 3.638296 30 1 0 0.810513 1.771972 2.156418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7820801 0.6838887 0.5767078 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.2638814457 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.13D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001473 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.083723062 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070492 -0.000251849 -0.000381722 2 6 0.000145838 0.000327082 0.000326811 3 6 -0.000179340 -0.000104988 -0.000164644 4 6 0.000118803 0.000061213 -0.000385467 5 6 0.000383839 -0.000067590 0.000412756 6 6 -0.000448473 -0.000023268 0.000206996 7 1 0.000161225 0.000107824 -0.000038215 8 1 -0.000019350 0.000046653 -0.000213247 9 1 0.000068846 0.000175029 -0.000012995 10 1 -0.000033145 0.000066247 -0.000001367 11 6 0.000131778 0.000073813 -0.000378989 12 6 0.000152259 0.000217048 0.000000931 13 6 -0.000425818 -0.000228088 0.000041368 14 6 0.000390796 0.000196135 -0.000151389 15 6 -0.000113043 0.000302489 0.000374485 16 6 -0.000094430 -0.000532066 0.000173943 17 1 -0.000143096 -0.000030800 -0.000118823 18 1 -0.000060976 0.000039219 -0.000015263 19 1 0.000054103 0.000117988 -0.000176570 20 1 -0.000063961 -0.000110868 -0.000150656 21 1 0.000061650 -0.000107148 0.000086461 22 1 -0.000110846 -0.000026961 0.000131683 23 1 0.000086899 -0.000007020 0.000001359 24 1 -0.000036953 0.000012257 0.000047397 25 1 -0.000013772 -0.000096062 0.000041481 26 1 0.000064998 -0.000019563 0.000080813 27 1 0.000013229 -0.000078565 -0.000035427 28 1 -0.000035691 0.000013482 0.000048027 29 1 -0.000045826 0.000036183 0.000164148 30 1 0.000060953 -0.000107826 0.000086113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532066 RMS 0.000179904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403873 RMS 0.000084233 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.17D-04 DEPred=-2.93D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 2.8227D+00 9.3207D-01 Trust test= 1.08D+00 RLast= 3.11D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00452 0.00542 0.00692 0.00752 0.00924 Eigenvalues --- 0.01273 0.01488 0.02166 0.02281 0.02619 Eigenvalues --- 0.02641 0.02905 0.03326 0.04163 0.04256 Eigenvalues --- 0.04324 0.04438 0.04601 0.04861 0.05019 Eigenvalues --- 0.05026 0.05099 0.05328 0.05830 0.05890 Eigenvalues --- 0.06106 0.06131 0.06370 0.06877 0.07228 Eigenvalues --- 0.07518 0.07780 0.07838 0.08305 0.08369 Eigenvalues --- 0.08443 0.08502 0.08519 0.08538 0.08732 Eigenvalues --- 0.08797 0.09164 0.11061 0.11534 0.12010 Eigenvalues --- 0.12235 0.12937 0.15458 0.16419 0.17597 Eigenvalues --- 0.20699 0.20852 0.22046 0.22462 0.23466 Eigenvalues --- 0.25942 0.26307 0.26784 0.28953 0.30253 Eigenvalues --- 0.30916 0.31503 0.31807 0.32518 0.32700 Eigenvalues --- 0.33689 0.33712 0.33750 0.33755 0.33777 Eigenvalues --- 0.33842 0.33935 0.33935 0.33988 0.34116 Eigenvalues --- 0.34781 0.34803 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.35200 0.49809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.21605734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08769 -0.06789 -0.01980 Iteration 1 RMS(Cart)= 0.00322837 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 ClnCor: largest displacement from symmetrization is 9.42D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93176 0.00019 0.00001 0.00087 0.00088 2.93264 R2 2.91655 -0.00010 -0.00003 -0.00018 -0.00022 2.91633 R3 2.07372 -0.00001 0.00007 -0.00006 0.00001 2.07374 R4 2.07722 -0.00011 -0.00001 -0.00033 -0.00034 2.07688 R5 2.81912 -0.00013 -0.00018 -0.00051 -0.00068 2.81844 R6 2.07353 -0.00007 0.00016 -0.00032 -0.00016 2.07337 R7 2.08149 0.00003 -0.00010 0.00014 0.00004 2.08153 R8 2.87478 0.00007 -0.00023 0.00018 -0.00004 2.87474 R9 2.54193 0.00000 -0.00003 -0.00004 -0.00007 2.54186 R10 2.90138 -0.00040 0.00019 -0.00229 -0.00210 2.89929 R11 2.99212 -0.00028 -0.00027 -0.00085 -0.00111 2.99100 R12 2.08070 0.00006 0.00005 0.00019 0.00023 2.08093 R13 2.91770 0.00031 0.00022 0.00101 0.00123 2.91893 R14 2.07448 0.00015 0.00011 0.00039 0.00050 2.07499 R15 2.07508 -0.00007 -0.00002 -0.00020 -0.00022 2.07486 R16 2.07400 -0.00001 0.00013 -0.00010 0.00002 2.07402 R17 2.08035 -0.00015 -0.00003 -0.00045 -0.00048 2.07987 R18 2.87478 0.00007 -0.00023 0.00018 -0.00004 2.87474 R19 2.90138 -0.00040 0.00019 -0.00229 -0.00210 2.89929 R20 2.08070 0.00006 0.00005 0.00019 0.00023 2.08093 R21 2.81912 -0.00013 -0.00018 -0.00051 -0.00068 2.81844 R22 2.93176 0.00019 0.00001 0.00087 0.00088 2.93264 R23 2.07353 -0.00007 0.00016 -0.00032 -0.00016 2.07337 R24 2.08149 0.00003 -0.00010 0.00014 0.00004 2.08153 R25 2.91655 -0.00010 -0.00003 -0.00018 -0.00022 2.91633 R26 2.07722 -0.00011 -0.00001 -0.00033 -0.00034 2.07688 R27 2.07372 -0.00001 0.00007 -0.00006 0.00001 2.07374 R28 2.91770 0.00031 0.00022 0.00101 0.00123 2.91893 R29 2.08035 -0.00015 -0.00003 -0.00045 -0.00048 2.07987 R30 2.07400 -0.00001 0.00013 -0.00010 0.00002 2.07402 R31 2.07448 0.00015 0.00011 0.00039 0.00050 2.07499 R32 2.07508 -0.00007 -0.00002 -0.00020 -0.00022 2.07486 A1 1.96595 0.00006 0.00179 0.00013 0.00186 1.96782 A2 1.91736 -0.00005 -0.00065 -0.00038 -0.00101 1.91635 A3 1.89785 -0.00007 0.00006 -0.00100 -0.00094 1.89691 A4 1.91819 0.00007 -0.00123 0.00189 0.00069 1.91888 A5 1.89919 -0.00007 -0.00001 -0.00137 -0.00138 1.89781 A6 1.86218 0.00006 -0.00003 0.00073 0.00069 1.86287 A7 1.88513 -0.00015 0.00069 -0.00044 0.00020 1.88533 A8 1.93620 0.00002 -0.00079 -0.00017 -0.00095 1.93525 A9 1.89568 0.00005 0.00073 0.00009 0.00083 1.89651 A10 1.96328 0.00006 -0.00055 0.00053 0.00000 1.96328 A11 1.91750 0.00006 0.00023 0.00011 0.00034 1.91784 A12 1.86523 -0.00003 -0.00026 -0.00011 -0.00038 1.86485 A13 2.15380 0.00016 0.00029 0.00053 0.00080 2.15459 A14 2.45951 -0.00011 0.00009 -0.00047 -0.00037 2.45914 A15 1.64918 -0.00005 -0.00003 -0.00015 -0.00018 1.64900 A16 1.93097 -0.00001 -0.00015 -0.00018 -0.00033 1.93064 A17 1.49242 0.00005 0.00003 0.00015 0.00018 1.49260 A18 1.99985 -0.00003 -0.00018 0.00064 0.00046 2.00032 A19 2.14913 -0.00014 0.00049 -0.00145 -0.00096 2.14818 A20 1.90159 0.00011 -0.00019 0.00113 0.00094 1.90254 A21 1.96099 -0.00001 -0.00002 -0.00041 -0.00043 1.96057 A22 1.89686 0.00002 0.00027 0.00059 0.00083 1.89769 A23 1.92620 -0.00009 -0.00036 -0.00123 -0.00158 1.92462 A24 1.94963 0.00002 0.00004 0.00044 0.00049 1.95012 A25 1.89379 0.00002 0.00027 -0.00039 -0.00011 1.89368 A26 1.92956 0.00001 -0.00019 0.00044 0.00026 1.92981 A27 1.86712 0.00001 -0.00004 0.00011 0.00007 1.86719 A28 1.96358 -0.00004 0.00073 0.00045 0.00113 1.96471 A29 1.90874 0.00004 -0.00104 0.00003 -0.00098 1.90776 A30 1.90560 0.00003 0.00059 0.00055 0.00114 1.90675 A31 1.92105 -0.00007 -0.00076 -0.00179 -0.00253 1.91852 A32 1.90568 0.00004 0.00027 0.00085 0.00112 1.90680 A33 1.85601 0.00000 0.00020 -0.00011 0.00009 1.85609 A34 1.49242 0.00005 0.00003 0.00015 0.00018 1.49260 A35 2.14913 -0.00014 0.00049 -0.00145 -0.00096 2.14818 A36 1.96099 -0.00001 -0.00002 -0.00041 -0.00043 1.96057 A37 1.93097 -0.00001 -0.00015 -0.00018 -0.00033 1.93064 A38 1.99985 -0.00003 -0.00018 0.00064 0.00046 2.00032 A39 1.90159 0.00011 -0.00019 0.00113 0.00094 1.90254 A40 1.64918 -0.00005 -0.00003 -0.00015 -0.00018 1.64900 A41 2.45951 -0.00011 0.00009 -0.00047 -0.00037 2.45914 A42 2.15380 0.00016 0.00029 0.00053 0.00080 2.15459 A43 1.88513 -0.00015 0.00069 -0.00044 0.00020 1.88533 A44 1.96328 0.00006 -0.00055 0.00053 0.00000 1.96328 A45 1.91750 0.00006 0.00023 0.00011 0.00034 1.91784 A46 1.93620 0.00002 -0.00079 -0.00017 -0.00095 1.93525 A47 1.89568 0.00005 0.00073 0.00009 0.00083 1.89651 A48 1.86523 -0.00003 -0.00026 -0.00011 -0.00038 1.86485 A49 1.96595 0.00006 0.00179 0.00013 0.00186 1.96782 A50 1.89785 -0.00007 0.00006 -0.00100 -0.00094 1.89691 A51 1.91736 -0.00005 -0.00065 -0.00038 -0.00101 1.91635 A52 1.89919 -0.00007 -0.00001 -0.00137 -0.00138 1.89781 A53 1.91819 0.00007 -0.00123 0.00189 0.00069 1.91888 A54 1.86218 0.00006 -0.00003 0.00073 0.00069 1.86287 A55 1.96358 -0.00004 0.00073 0.00045 0.00113 1.96471 A56 1.90560 0.00003 0.00059 0.00055 0.00114 1.90675 A57 1.90874 0.00004 -0.00104 0.00003 -0.00098 1.90776 A58 1.90568 0.00004 0.00027 0.00085 0.00112 1.90680 A59 1.92105 -0.00007 -0.00076 -0.00179 -0.00253 1.91852 A60 1.85601 0.00000 0.00020 -0.00011 0.00009 1.85609 A61 1.89686 0.00002 0.00027 0.00059 0.00083 1.89769 A62 1.92620 -0.00009 -0.00036 -0.00123 -0.00158 1.92462 A63 1.94963 0.00002 0.00004 0.00044 0.00049 1.95012 A64 1.89379 0.00002 0.00027 -0.00039 -0.00011 1.89368 A65 1.92956 0.00001 -0.00019 0.00044 0.00026 1.92981 A66 1.86712 0.00001 -0.00004 0.00011 0.00007 1.86719 D1 0.80912 -0.00005 -0.00404 -0.00069 -0.00473 0.80439 D2 2.96828 -0.00006 -0.00477 -0.00044 -0.00521 2.96307 D3 -1.26979 -0.00006 -0.00509 -0.00062 -0.00572 -1.27551 D4 2.95371 0.00005 -0.00483 0.00156 -0.00327 2.95044 D5 -1.17031 0.00004 -0.00556 0.00181 -0.00376 -1.17406 D6 0.87480 0.00004 -0.00589 0.00163 -0.00426 0.87054 D7 -1.29745 0.00005 -0.00519 0.00165 -0.00354 -1.30099 D8 0.86171 0.00004 -0.00592 0.00189 -0.00403 0.85769 D9 2.90682 0.00004 -0.00625 0.00171 -0.00453 2.90229 D10 -1.03178 0.00007 0.00426 0.00175 0.00601 -1.02577 D11 3.11101 0.00015 0.00548 0.00370 0.00918 3.12019 D12 1.08681 0.00012 0.00548 0.00351 0.00899 1.09580 D13 3.10727 0.00004 0.00473 0.00077 0.00550 3.11278 D14 0.96688 0.00012 0.00594 0.00272 0.00867 0.97555 D15 -1.05732 0.00009 0.00594 0.00253 0.00847 -1.04884 D16 1.07402 -0.00003 0.00546 -0.00038 0.00508 1.07910 D17 -1.06638 0.00005 0.00668 0.00158 0.00825 -1.05812 D18 -3.09057 0.00002 0.00668 0.00138 0.00805 -3.08252 D19 -0.74781 0.00002 0.00186 -0.00066 0.00120 -0.74661 D20 2.11294 0.00001 0.00408 -0.00124 0.00284 2.11578 D21 -2.89053 0.00006 0.00273 -0.00047 0.00226 -2.88826 D22 -0.02977 0.00005 0.00496 -0.00105 0.00391 -0.02586 D23 1.31720 0.00003 0.00326 -0.00075 0.00251 1.31970 D24 -2.10523 0.00001 0.00548 -0.00133 0.00415 -2.10108 D25 0.80466 0.00010 0.00087 0.00108 0.00195 0.80661 D26 2.96542 -0.00003 0.00139 -0.00046 0.00094 2.96636 D27 -1.35323 -0.00002 0.00137 -0.00077 0.00060 -1.35263 D28 -2.16076 0.00013 -0.00052 0.00154 0.00101 -2.15975 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96453 0.00001 -0.00002 -0.00032 -0.00034 1.96419 D31 -2.90737 -0.00001 -0.00189 0.00039 -0.00149 -2.90886 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.90737 0.00001 0.00189 -0.00039 0.00149 2.90886 D35 -0.86448 0.00002 -0.00101 0.00033 -0.00068 -0.86516 D36 1.21028 0.00001 -0.00073 -0.00052 -0.00125 1.20903 D37 -2.99804 -0.00002 -0.00098 -0.00091 -0.00189 -2.99993 D38 -2.58173 0.00003 -0.00119 0.00096 -0.00022 -2.58195 D39 -0.50696 0.00001 -0.00090 0.00011 -0.00079 -0.50775 D40 1.56790 -0.00001 -0.00116 -0.00028 -0.00143 1.56647 D41 1.34900 0.00006 -0.00148 0.00185 0.00037 1.34938 D42 -2.85942 0.00005 -0.00119 0.00100 -0.00020 -2.85962 D43 -0.78456 0.00002 -0.00145 0.00061 -0.00084 -0.78539 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95079 0.00000 0.00007 0.00037 0.00044 -1.95034 D46 2.00304 -0.00001 -0.00018 0.00071 0.00054 2.00357 D47 1.95079 0.00000 -0.00007 -0.00037 -0.00044 1.95034 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32936 -0.00001 -0.00025 0.00034 0.00009 -2.32927 D50 -2.00304 0.00001 0.00018 -0.00071 -0.00054 -2.00357 D51 2.32936 0.00001 0.00025 -0.00034 -0.00009 2.32927 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.03584 -0.00002 -0.00165 -0.00110 -0.00276 1.03308 D54 -3.11389 -0.00004 -0.00302 -0.00203 -0.00506 -3.11895 D55 -1.08271 -0.00007 -0.00305 -0.00269 -0.00574 -1.08845 D56 -1.05917 0.00006 -0.00153 0.00027 -0.00126 -1.06044 D57 1.07428 0.00004 -0.00290 -0.00066 -0.00357 1.07071 D58 3.10546 0.00002 -0.00293 -0.00132 -0.00425 3.10121 D59 -3.10165 0.00002 -0.00154 0.00012 -0.00142 -3.10307 D60 -0.96820 0.00000 -0.00291 -0.00081 -0.00373 -0.97192 D61 1.06298 -0.00002 -0.00294 -0.00147 -0.00441 1.05857 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.96542 0.00003 -0.00139 0.00046 -0.00094 -2.96636 D64 2.16076 -0.00013 0.00052 -0.00154 -0.00101 2.15975 D65 -0.80466 -0.00010 -0.00087 -0.00108 -0.00195 -0.80661 D66 -1.96453 -0.00001 0.00002 0.00032 0.00034 -1.96419 D67 1.35323 0.00002 -0.00137 0.00077 -0.00060 1.35263 D68 2.58173 -0.00003 0.00119 -0.00096 0.00022 2.58195 D69 0.50696 -0.00001 0.00090 -0.00011 0.00079 0.50775 D70 -1.56790 0.00001 0.00116 0.00028 0.00143 -1.56647 D71 0.86448 -0.00002 0.00101 -0.00033 0.00068 0.86516 D72 -1.21028 -0.00001 0.00073 0.00052 0.00125 -1.20903 D73 2.99804 0.00002 0.00098 0.00091 0.00189 2.99993 D74 -1.34900 -0.00006 0.00148 -0.00185 -0.00037 -1.34938 D75 2.85942 -0.00005 0.00119 -0.00100 0.00020 2.85962 D76 0.78456 -0.00002 0.00145 -0.00061 0.00084 0.78539 D77 -2.11294 -0.00001 -0.00408 0.00124 -0.00284 -2.11578 D78 0.02977 -0.00005 -0.00496 0.00105 -0.00391 0.02586 D79 2.10523 -0.00001 -0.00548 0.00133 -0.00415 2.10108 D80 0.74781 -0.00002 -0.00186 0.00066 -0.00120 0.74661 D81 2.89053 -0.00006 -0.00273 0.00047 -0.00226 2.88826 D82 -1.31720 -0.00003 -0.00326 0.00075 -0.00251 -1.31970 D83 -0.80912 0.00005 0.00404 0.00069 0.00473 -0.80439 D84 1.29745 -0.00005 0.00519 -0.00165 0.00354 1.30099 D85 -2.95371 -0.00005 0.00483 -0.00156 0.00327 -2.95044 D86 -2.96828 0.00006 0.00477 0.00044 0.00521 -2.96307 D87 -0.86171 -0.00004 0.00592 -0.00189 0.00403 -0.85769 D88 1.17031 -0.00004 0.00556 -0.00181 0.00376 1.17406 D89 1.26979 0.00006 0.00509 0.00062 0.00572 1.27551 D90 -2.90682 -0.00004 0.00625 -0.00171 0.00453 -2.90229 D91 -0.87480 -0.00004 0.00589 -0.00163 0.00426 -0.87054 D92 1.03178 -0.00007 -0.00426 -0.00175 -0.00601 1.02577 D93 -1.08681 -0.00012 -0.00548 -0.00351 -0.00899 -1.09580 D94 -3.11101 -0.00015 -0.00548 -0.00370 -0.00918 -3.12019 D95 -1.07402 0.00003 -0.00546 0.00038 -0.00508 -1.07910 D96 3.09057 -0.00002 -0.00668 -0.00138 -0.00805 3.08252 D97 1.06638 -0.00005 -0.00668 -0.00158 -0.00825 1.05812 D98 -3.10727 -0.00004 -0.00473 -0.00077 -0.00550 -3.11278 D99 1.05732 -0.00009 -0.00594 -0.00253 -0.00847 1.04884 D100 -0.96688 -0.00012 -0.00594 -0.00272 -0.00867 -0.97555 D101 -1.03584 0.00002 0.00165 0.00110 0.00276 -1.03308 D102 1.05917 -0.00006 0.00153 -0.00027 0.00126 1.06044 D103 3.10165 -0.00002 0.00154 -0.00012 0.00142 3.10307 D104 1.08271 0.00007 0.00305 0.00269 0.00574 1.08845 D105 -3.10546 -0.00002 0.00293 0.00132 0.00425 -3.10121 D106 -1.06298 0.00002 0.00294 0.00147 0.00441 -1.05857 D107 3.11389 0.00004 0.00302 0.00203 0.00506 3.11895 D108 -1.07428 -0.00004 0.00290 0.00066 0.00357 -1.07071 D109 0.96820 0.00000 0.00291 0.00081 0.00373 0.97192 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.014242 0.001800 NO RMS Displacement 0.003228 0.001200 NO Predicted change in Energy=-9.910509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188103 -0.424051 0.098119 2 6 0 -0.127234 0.059465 1.571500 3 6 0 1.307284 0.141437 1.971341 4 6 0 2.338466 -0.919343 1.616944 5 6 0 2.220583 -1.315037 0.139308 6 6 0 0.740470 -1.626212 -0.174263 7 1 0 0.637050 -1.934404 -1.222541 8 1 0 0.412941 -2.482854 0.434216 9 1 0 2.546196 -0.486554 -0.503557 10 1 0 2.855715 -2.177376 -0.102581 11 6 0 3.407398 0.118761 2.150690 12 6 0 2.215700 1.023654 2.424937 13 6 0 2.344506 2.459920 2.805705 14 6 0 3.438621 3.098077 1.909037 15 6 0 4.709204 2.228063 1.807430 16 6 0 4.420645 0.821574 1.237856 17 1 0 4.008095 0.933183 0.226408 18 1 0 5.350529 0.245486 1.143145 19 1 0 5.162195 2.129429 2.805643 20 1 0 5.450633 2.740354 1.181007 21 1 0 3.027386 3.241557 0.899986 22 1 0 3.696666 4.094439 2.289703 23 1 0 1.396728 3.005004 2.714008 24 1 0 2.659324 2.541732 3.858078 25 1 0 3.926666 -0.241594 3.052413 26 1 0 2.292566 -1.828566 2.236464 27 1 0 -0.651563 1.015786 1.691243 28 1 0 -0.651419 -0.673529 2.204938 29 1 0 -1.221517 -0.681902 -0.166075 30 1 0 0.108299 0.406657 -0.557591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551884 0.000000 3 C 2.462706 1.491454 0.000000 4 C 2.989263 2.653264 1.521245 0.000000 5 C 2.568526 3.074521 2.512325 1.534236 0.000000 6 C 1.543253 2.577228 2.837160 2.502335 1.544633 7 H 2.169374 3.516576 3.867714 3.462346 2.178491 8 H 2.170919 2.837004 3.170096 2.747919 2.172173 9 H 2.800413 3.428006 2.838026 2.174162 1.098036 10 H 3.518417 4.087052 3.475009 2.192479 1.097967 11 C 4.175563 3.582262 2.107880 1.582770 2.740432 12 C 3.645299 2.673454 1.345093 2.107880 3.270107 13 C 4.697065 3.659911 2.673454 3.582262 4.623346 14 C 5.370097 4.697065 3.645299 4.175563 4.908273 15 C 5.825725 5.305621 3.994237 3.944977 4.639981 16 C 4.908273 4.623346 3.270107 2.740432 3.257635 17 H 4.412099 4.435493 3.311500 2.855364 2.873548 18 H 5.675985 5.497634 4.128506 3.264021 3.638610 19 H 6.517410 5.812566 4.416844 4.322205 5.256117 20 H 6.556024 6.200988 4.954426 4.823795 5.288152 21 H 4.941563 4.530814 3.703687 4.278052 4.689575 22 H 6.349112 5.605269 4.629981 5.237874 6.005452 23 H 4.594887 3.507704 2.959657 4.182214 5.096133 24 H 5.571445 4.376642 3.339042 4.135779 5.375538 25 H 5.068773 4.326412 2.859474 2.245505 3.542482 26 H 3.563552 3.140425 2.218554 1.101180 2.160314 27 H 2.196808 1.097182 2.163336 3.562375 4.011292 28 H 2.171540 1.101496 2.134304 3.057053 3.595380 29 H 1.097374 2.183174 3.411931 3.988611 3.513143 30 H 1.099038 2.170033 2.811299 3.385340 2.812765 6 7 8 9 10 6 C 0.000000 7 H 1.097526 0.000000 8 H 1.100617 1.759508 0.000000 9 H 2.160532 2.501608 3.068453 0.000000 10 H 2.187049 2.497162 2.519645 1.765067 0.000000 11 C 3.944977 4.823795 4.322205 2.855364 3.264021 12 C 3.994237 4.954426 4.416844 3.311500 4.128506 13 C 5.305621 6.200988 5.812566 4.435493 5.497634 14 C 5.825725 6.556024 6.517410 4.412099 5.675985 15 C 5.876512 6.564243 6.521988 4.169941 5.146985 16 C 4.639981 5.288152 5.256117 2.873548 3.638610 17 H 4.169941 4.656871 4.963630 2.164636 3.333435 18 H 5.146985 5.706598 5.685612 3.333435 3.694075 19 H 6.521988 7.295062 7.032228 4.963630 5.685612 20 H 6.564243 7.127480 7.295062 4.656871 5.706598 21 H 5.484448 6.083535 6.310400 4.012517 5.513570 22 H 6.894641 7.618665 7.581983 5.487384 6.765049 23 H 5.497358 6.361704 6.023444 4.885179 6.076091 24 H 6.108480 7.066687 6.481939 5.311042 6.164038 25 H 4.741355 5.653530 4.921835 3.822384 3.853333 26 H 2.874292 3.836228 2.684992 3.061542 2.431036 27 H 3.521082 4.342151 3.867010 4.159307 5.071005 28 H 2.916428 3.872669 2.746266 4.194716 4.459393 29 H 2.177425 2.477732 2.505042 3.787838 4.343305 30 H 2.163131 2.490442 3.070141 2.596938 3.799021 11 12 13 14 15 11 C 0.000000 12 C 1.521245 0.000000 13 C 2.653264 1.491454 0.000000 14 C 2.989263 2.462706 1.551884 0.000000 15 C 2.502335 2.837160 2.577228 1.543253 0.000000 16 C 1.534236 2.512325 3.074521 2.568526 1.544633 17 H 2.174162 2.838026 3.428006 2.800413 2.160532 18 H 2.192479 3.475009 4.087052 3.518417 2.187049 19 H 2.747919 3.170096 2.837004 2.170919 1.100617 20 H 3.462346 3.867714 3.516576 2.169374 1.097526 21 H 3.385340 2.811299 2.170033 1.099038 2.163131 22 H 3.988611 3.411931 2.183174 1.097374 2.177425 23 H 3.562375 2.163336 1.097182 2.196808 3.521082 24 H 3.057053 2.134304 1.101496 2.171540 2.916428 25 H 1.101180 2.218554 3.140425 3.563552 2.874292 26 H 2.245505 2.859474 4.326412 5.068773 4.741355 27 H 4.182214 2.959657 3.507704 4.594887 5.497358 28 H 4.135779 3.339042 4.376642 5.571445 6.108480 29 H 5.237874 4.629981 5.605269 6.349112 6.894641 30 H 4.278052 3.703687 4.530814 4.941563 5.484448 16 17 18 19 20 16 C 0.000000 17 H 1.098036 0.000000 18 H 1.097967 1.765067 0.000000 19 H 2.172173 3.068453 2.519645 0.000000 20 H 2.178491 2.501608 2.497162 1.759508 0.000000 21 H 2.812765 2.596938 3.799021 3.070141 2.490442 22 H 3.513143 3.787838 4.343305 2.505042 2.477732 23 H 4.011292 4.159307 5.071005 3.867010 4.342151 24 H 3.595380 4.194716 4.459393 2.746266 3.872669 25 H 2.160314 3.061542 2.431036 2.684992 3.836228 26 H 3.542482 3.822384 3.853333 4.921835 5.653530 27 H 5.096133 4.885179 6.076091 6.023444 6.361704 28 H 5.375538 5.311042 6.164038 6.481939 7.066687 29 H 6.005452 5.487384 6.765049 7.581983 7.618665 30 H 4.689575 4.012517 5.513570 6.310400 6.083535 21 22 23 24 25 21 H 0.000000 22 H 1.762571 0.000000 23 H 2.450649 2.580043 0.000000 24 H 3.061949 2.438602 1.765691 0.000000 25 H 4.192134 4.408607 4.129830 3.162618 0.000000 26 H 5.294552 6.087390 4.939025 4.675857 2.419614 27 H 4.372049 5.361284 3.032909 4.240951 4.939025 28 H 5.528509 6.453414 4.240951 4.902224 4.675857 29 H 5.880748 7.282363 5.361284 6.453414 6.087390 30 H 4.322298 5.880748 4.372049 5.528509 5.294552 26 27 28 29 30 26 H 0.000000 27 H 4.129830 0.000000 28 H 3.162618 1.765691 0.000000 29 H 4.408607 2.580043 2.438602 0.000000 30 H 4.192134 2.450649 3.061949 1.762571 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791950 0.805630 2.685049 2 6 0 1.556963 -0.239318 1.829955 3 6 0 0.692552 -0.610307 0.672547 4 6 0 -0.801492 -0.870877 0.791385 5 6 0 -1.475849 0.223577 1.628817 6 6 0 -0.677730 0.408696 2.938256 7 1 0 -1.157283 1.172478 3.563740 8 1 0 -0.706301 -0.527585 3.516114 9 1 0 -1.474419 1.175952 1.082318 10 1 0 -2.524130 -0.019361 1.847038 11 6 0 -0.801492 -0.870877 -0.791385 12 6 0 0.692552 -0.610307 -0.672547 13 6 0 1.556963 -0.239318 -1.829955 14 6 0 0.791950 0.805630 -2.685049 15 6 0 -0.677730 0.408696 -2.938256 16 6 0 -1.475849 0.223577 -1.628817 17 1 0 -1.474419 1.175952 -1.082318 18 1 0 -2.524130 -0.019361 -1.847038 19 1 0 -0.706301 -0.527585 -3.516114 20 1 0 -1.157283 1.172478 -3.563740 21 1 0 0.811507 1.771565 -2.161149 22 1 0 1.309601 0.954215 -3.641181 23 1 0 2.533214 0.151142 -1.516454 24 1 0 1.752909 -1.127610 -2.451112 25 1 0 -1.063458 -1.855202 -1.209807 26 1 0 -1.063458 -1.855202 1.209807 27 1 0 2.533214 0.151142 1.516454 28 1 0 1.752909 -1.127610 2.451112 29 1 0 1.309601 0.954215 3.641181 30 1 0 0.811507 1.771565 2.161149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7818052 0.6840515 0.5767025 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.2888574971 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.12D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000183 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.083732753 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006833 -0.000083170 -0.000144549 2 6 0.000067530 0.000130521 0.000114779 3 6 -0.000086380 -0.000092688 0.000015733 4 6 -0.000008699 -0.000086513 -0.000003426 5 6 0.000083254 0.000101577 0.000046325 6 6 -0.000127510 -0.000039732 -0.000023322 7 1 0.000007701 0.000011855 -0.000012429 8 1 0.000019245 -0.000001476 -0.000044239 9 1 -0.000052578 -0.000028573 -0.000040832 10 1 -0.000048586 -0.000013593 -0.000053147 11 6 0.000077439 -0.000002859 0.000039585 12 6 0.000067363 0.000056621 0.000092501 13 6 -0.000161982 -0.000092371 0.000000178 14 6 0.000140121 0.000046274 -0.000077995 15 6 0.000034628 0.000117730 0.000057638 16 6 -0.000103779 -0.000080062 -0.000047065 17 1 0.000039296 0.000060651 0.000005043 18 1 0.000031985 0.000064654 -0.000012915 19 1 0.000023147 0.000002314 -0.000042291 20 1 -0.000004165 0.000000331 -0.000018354 21 1 -0.000016112 -0.000006961 0.000007822 22 1 -0.000021318 -0.000035945 0.000014281 23 1 0.000028120 0.000005368 0.000014060 24 1 0.000028604 -0.000009473 0.000015479 25 1 -0.000040504 -0.000006970 0.000013371 26 1 -0.000003471 0.000028994 0.000031863 27 1 -0.000008691 -0.000030381 -0.000004320 28 1 0.000003853 -0.000033511 0.000003121 29 1 0.000023468 0.000007549 0.000036643 30 1 0.000001190 0.000009841 0.000016461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161982 RMS 0.000056555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124815 RMS 0.000026596 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -9.69D-06 DEPred=-9.91D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 2.8227D+00 1.3103D-01 Trust test= 9.78D-01 RLast= 4.37D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00449 0.00541 0.00692 0.00731 0.00922 Eigenvalues --- 0.01273 0.01487 0.02132 0.02281 0.02555 Eigenvalues --- 0.02639 0.02905 0.03383 0.04165 0.04262 Eigenvalues --- 0.04319 0.04438 0.04598 0.04862 0.05004 Eigenvalues --- 0.05019 0.05096 0.05328 0.05824 0.05880 Eigenvalues --- 0.06099 0.06124 0.06264 0.06881 0.07230 Eigenvalues --- 0.07634 0.07785 0.07841 0.08340 0.08379 Eigenvalues --- 0.08457 0.08500 0.08529 0.08575 0.08734 Eigenvalues --- 0.08774 0.09172 0.11046 0.11536 0.12046 Eigenvalues --- 0.12243 0.13089 0.15470 0.16645 0.17614 Eigenvalues --- 0.20645 0.20857 0.22046 0.22868 0.24155 Eigenvalues --- 0.25951 0.26005 0.26787 0.28951 0.30106 Eigenvalues --- 0.30919 0.31507 0.31769 0.32521 0.32700 Eigenvalues --- 0.33689 0.33712 0.33750 0.33762 0.33777 Eigenvalues --- 0.33826 0.33935 0.33939 0.33988 0.34236 Eigenvalues --- 0.34738 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34845 0.35214 0.49855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.79213065D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99811 0.05635 -0.07935 0.02489 Iteration 1 RMS(Cart)= 0.00055961 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000595 ClnCor: largest displacement from symmetrization is 9.35D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93264 0.00012 0.00014 0.00038 0.00052 2.93315 R2 2.91633 -0.00004 -0.00012 -0.00006 -0.00018 2.91615 R3 2.07374 -0.00003 0.00001 -0.00010 -0.00009 2.07364 R4 2.07688 0.00000 -0.00007 0.00005 -0.00002 2.07686 R5 2.81844 -0.00003 -0.00006 -0.00009 -0.00015 2.81829 R6 2.07337 -0.00002 0.00005 -0.00012 -0.00006 2.07331 R7 2.08153 0.00002 -0.00010 0.00014 0.00005 2.08157 R8 2.87474 -0.00001 0.00001 0.00001 0.00002 2.87475 R9 2.54186 0.00008 0.00008 0.00002 0.00010 2.54196 R10 2.89929 0.00010 0.00026 0.00005 0.00031 2.89959 R11 2.99100 0.00010 0.00007 0.00030 0.00037 2.99137 R12 2.08093 0.00000 0.00002 -0.00001 0.00001 2.08094 R13 2.91893 0.00005 0.00022 0.00011 0.00032 2.91926 R14 2.07499 -0.00002 -0.00003 0.00002 0.00000 2.07498 R15 2.07486 0.00000 -0.00005 0.00002 -0.00003 2.07483 R16 2.07402 0.00001 0.00002 0.00000 0.00003 2.07405 R17 2.07987 -0.00003 -0.00007 -0.00003 -0.00011 2.07976 R18 2.87474 -0.00001 0.00001 0.00001 0.00002 2.87475 R19 2.89929 0.00010 0.00026 0.00005 0.00031 2.89959 R20 2.08093 0.00000 0.00002 -0.00001 0.00001 2.08094 R21 2.81844 -0.00003 -0.00006 -0.00009 -0.00015 2.81829 R22 2.93264 0.00012 0.00014 0.00038 0.00052 2.93315 R23 2.07337 -0.00002 0.00005 -0.00012 -0.00006 2.07331 R24 2.08153 0.00002 -0.00010 0.00014 0.00005 2.08157 R25 2.91633 -0.00004 -0.00012 -0.00006 -0.00018 2.91615 R26 2.07688 0.00000 -0.00007 0.00005 -0.00002 2.07686 R27 2.07374 -0.00003 0.00001 -0.00010 -0.00009 2.07364 R28 2.91893 0.00005 0.00022 0.00011 0.00032 2.91926 R29 2.07987 -0.00003 -0.00007 -0.00003 -0.00011 2.07976 R30 2.07402 0.00001 0.00002 0.00000 0.00003 2.07405 R31 2.07499 -0.00002 -0.00003 0.00002 0.00000 2.07498 R32 2.07486 0.00000 -0.00005 0.00002 -0.00003 2.07483 A1 1.96782 0.00002 0.00028 -0.00005 0.00026 1.96808 A2 1.91635 -0.00001 -0.00017 -0.00005 -0.00023 1.91612 A3 1.89691 -0.00002 -0.00021 0.00000 -0.00021 1.89670 A4 1.91888 -0.00001 -0.00018 0.00027 0.00008 1.91897 A5 1.89781 0.00001 0.00001 -0.00010 -0.00008 1.89773 A6 1.86287 0.00001 0.00026 -0.00008 0.00018 1.86305 A7 1.88533 0.00001 -0.00002 0.00018 0.00018 1.88552 A8 1.93525 -0.00001 0.00007 -0.00028 -0.00022 1.93503 A9 1.89651 -0.00002 -0.00006 -0.00006 -0.00012 1.89638 A10 1.96328 0.00000 0.00008 0.00011 0.00018 1.96346 A11 1.91784 0.00001 -0.00001 -0.00002 -0.00002 1.91782 A12 1.86485 0.00001 -0.00008 0.00006 -0.00002 1.86484 A13 2.15459 0.00001 0.00014 -0.00003 0.00012 2.15472 A14 2.45914 -0.00002 -0.00014 -0.00011 -0.00025 2.45889 A15 1.64900 0.00000 0.00000 0.00005 0.00005 1.64904 A16 1.93064 -0.00002 -0.00012 -0.00003 -0.00014 1.93050 A17 1.49260 0.00000 0.00000 -0.00005 -0.00005 1.49255 A18 2.00032 0.00000 -0.00012 -0.00020 -0.00032 1.99999 A19 2.14818 0.00002 0.00020 -0.00015 0.00005 2.14823 A20 1.90254 0.00002 -0.00001 0.00044 0.00042 1.90295 A21 1.96057 -0.00001 0.00001 -0.00016 -0.00015 1.96042 A22 1.89769 0.00004 0.00026 0.00026 0.00054 1.89822 A23 1.92462 0.00002 -0.00033 0.00053 0.00020 1.92482 A24 1.95012 0.00002 0.00030 0.00010 0.00039 1.95051 A25 1.89368 -0.00005 -0.00024 -0.00033 -0.00058 1.89310 A26 1.92981 -0.00005 0.00009 -0.00065 -0.00056 1.92925 A27 1.86719 0.00001 -0.00011 0.00007 -0.00003 1.86716 A28 1.96471 -0.00005 -0.00018 -0.00007 -0.00023 1.96448 A29 1.90776 0.00002 0.00005 -0.00010 -0.00006 1.90770 A30 1.90675 0.00003 0.00027 0.00020 0.00047 1.90721 A31 1.91852 0.00002 -0.00032 -0.00004 -0.00036 1.91816 A32 1.90680 0.00000 0.00012 0.00011 0.00023 1.90703 A33 1.85609 -0.00001 0.00008 -0.00010 -0.00002 1.85608 A34 1.49260 0.00000 0.00000 -0.00005 -0.00005 1.49255 A35 2.14818 0.00002 0.00020 -0.00015 0.00005 2.14823 A36 1.96057 -0.00001 0.00001 -0.00016 -0.00015 1.96042 A37 1.93064 -0.00002 -0.00012 -0.00003 -0.00014 1.93050 A38 2.00032 0.00000 -0.00012 -0.00020 -0.00032 1.99999 A39 1.90254 0.00002 -0.00001 0.00044 0.00042 1.90295 A40 1.64900 0.00000 0.00000 0.00005 0.00005 1.64904 A41 2.45914 -0.00002 -0.00014 -0.00011 -0.00025 2.45889 A42 2.15459 0.00001 0.00014 -0.00003 0.00012 2.15472 A43 1.88533 0.00001 -0.00002 0.00018 0.00018 1.88552 A44 1.96328 0.00000 0.00008 0.00011 0.00018 1.96346 A45 1.91784 0.00001 -0.00001 -0.00002 -0.00002 1.91782 A46 1.93525 -0.00001 0.00007 -0.00028 -0.00022 1.93503 A47 1.89651 -0.00002 -0.00006 -0.00006 -0.00012 1.89638 A48 1.86485 0.00001 -0.00008 0.00006 -0.00002 1.86484 A49 1.96782 0.00002 0.00028 -0.00005 0.00026 1.96808 A50 1.89691 -0.00002 -0.00021 0.00000 -0.00021 1.89670 A51 1.91635 -0.00001 -0.00017 -0.00005 -0.00023 1.91612 A52 1.89781 0.00001 0.00001 -0.00010 -0.00008 1.89773 A53 1.91888 -0.00001 -0.00018 0.00027 0.00008 1.91897 A54 1.86287 0.00001 0.00026 -0.00008 0.00018 1.86305 A55 1.96471 -0.00005 -0.00018 -0.00007 -0.00023 1.96448 A56 1.90675 0.00003 0.00027 0.00020 0.00047 1.90721 A57 1.90776 0.00002 0.00005 -0.00010 -0.00006 1.90770 A58 1.90680 0.00000 0.00012 0.00011 0.00023 1.90703 A59 1.91852 0.00002 -0.00032 -0.00004 -0.00036 1.91816 A60 1.85609 -0.00001 0.00008 -0.00010 -0.00002 1.85608 A61 1.89769 0.00004 0.00026 0.00026 0.00054 1.89822 A62 1.92462 0.00002 -0.00033 0.00053 0.00020 1.92482 A63 1.95012 0.00002 0.00030 0.00010 0.00039 1.95051 A64 1.89368 -0.00005 -0.00024 -0.00033 -0.00058 1.89310 A65 1.92981 -0.00005 0.00009 -0.00065 -0.00056 1.92925 A66 1.86719 0.00001 -0.00011 0.00007 -0.00003 1.86716 D1 0.80439 0.00001 -0.00019 -0.00006 -0.00025 0.80414 D2 2.96307 0.00002 -0.00006 0.00002 -0.00004 2.96303 D3 -1.27551 0.00001 -0.00015 -0.00011 -0.00026 -1.27577 D4 2.95044 0.00001 -0.00035 0.00022 -0.00013 2.95031 D5 -1.17406 0.00002 -0.00022 0.00030 0.00008 -1.17398 D6 0.87054 0.00001 -0.00031 0.00017 -0.00014 0.87040 D7 -1.30099 0.00001 -0.00026 0.00010 -0.00016 -1.30116 D8 0.85769 0.00001 -0.00013 0.00018 0.00005 0.85773 D9 2.90229 0.00000 -0.00022 0.00005 -0.00017 2.90211 D10 -1.02577 0.00001 0.00038 0.00025 0.00063 -1.02514 D11 3.12019 0.00002 0.00088 0.00041 0.00129 3.12149 D12 1.09580 0.00001 0.00061 0.00048 0.00109 1.09689 D13 3.11278 0.00002 0.00055 0.00015 0.00069 3.11346 D14 0.97555 0.00002 0.00105 0.00031 0.00135 0.97690 D15 -1.04884 0.00001 0.00077 0.00038 0.00114 -1.04770 D16 1.07910 0.00000 0.00032 0.00014 0.00047 1.07957 D17 -1.05812 0.00001 0.00082 0.00031 0.00113 -1.05699 D18 -3.08252 0.00000 0.00055 0.00038 0.00093 -3.08159 D19 -0.74661 0.00002 0.00021 0.00012 0.00032 -0.74629 D20 2.11578 0.00000 0.00030 -0.00051 -0.00022 2.11556 D21 -2.88826 0.00002 0.00008 0.00028 0.00036 -2.88791 D22 -0.02586 0.00001 0.00017 -0.00035 -0.00019 -0.02605 D23 1.31970 0.00000 0.00013 0.00014 0.00027 1.31998 D24 -2.10108 -0.00001 0.00021 -0.00049 -0.00027 -2.10135 D25 0.80661 -0.00002 -0.00018 -0.00023 -0.00041 0.80620 D26 2.96636 -0.00001 0.00002 -0.00041 -0.00039 2.96596 D27 -1.35263 -0.00003 0.00002 -0.00063 -0.00061 -1.35325 D28 -2.15975 -0.00001 -0.00020 0.00019 -0.00002 -2.15977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96419 -0.00002 0.00000 -0.00022 -0.00022 1.96398 D31 -2.90886 0.00001 -0.00009 0.00053 0.00043 -2.90842 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.90886 -0.00001 0.00009 -0.00053 -0.00043 2.90842 D35 -0.86516 0.00000 0.00014 0.00011 0.00025 -0.86491 D36 1.20903 -0.00002 -0.00019 0.00018 -0.00001 1.20903 D37 -2.99993 0.00002 -0.00035 0.00068 0.00033 -2.99960 D38 -2.58195 0.00001 0.00012 0.00026 0.00038 -2.58157 D39 -0.50775 -0.00001 -0.00021 0.00033 0.00012 -0.50763 D40 1.56647 0.00003 -0.00037 0.00083 0.00046 1.56693 D41 1.34938 -0.00001 -0.00010 0.00014 0.00004 1.34941 D42 -2.85962 -0.00003 -0.00043 0.00021 -0.00022 -2.85984 D43 -0.78539 0.00001 -0.00059 0.00071 0.00012 -0.78527 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95034 0.00003 0.00010 0.00010 0.00019 -1.95015 D46 2.00357 -0.00001 -0.00013 -0.00026 -0.00039 2.00319 D47 1.95034 -0.00003 -0.00010 -0.00010 -0.00019 1.95015 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32927 -0.00004 -0.00023 -0.00035 -0.00058 -2.32985 D50 -2.00357 0.00001 0.00013 0.00026 0.00039 -2.00319 D51 2.32927 0.00004 0.00023 0.00035 0.00058 2.32985 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.03308 0.00000 -0.00032 -0.00010 -0.00041 1.03267 D54 -3.11895 0.00000 -0.00061 -0.00030 -0.00091 -3.11986 D55 -1.08845 -0.00001 -0.00063 -0.00038 -0.00101 -1.08946 D56 -1.06044 -0.00002 0.00007 -0.00070 -0.00063 -1.06106 D57 1.07071 -0.00003 -0.00022 -0.00090 -0.00112 1.06959 D58 3.10121 -0.00003 -0.00024 -0.00098 -0.00122 3.09999 D59 -3.10307 0.00003 0.00029 -0.00022 0.00007 -3.10300 D60 -0.97192 0.00002 0.00000 -0.00042 -0.00042 -0.97235 D61 1.05857 0.00002 -0.00002 -0.00050 -0.00052 1.05805 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.96636 0.00001 -0.00002 0.00041 0.00039 -2.96596 D64 2.15975 0.00001 0.00020 -0.00019 0.00002 2.15977 D65 -0.80661 0.00002 0.00018 0.00023 0.00041 -0.80620 D66 -1.96419 0.00002 0.00000 0.00022 0.00022 -1.96398 D67 1.35263 0.00003 -0.00002 0.00063 0.00061 1.35325 D68 2.58195 -0.00001 -0.00012 -0.00026 -0.00038 2.58157 D69 0.50775 0.00001 0.00021 -0.00033 -0.00012 0.50763 D70 -1.56647 -0.00003 0.00037 -0.00083 -0.00046 -1.56693 D71 0.86516 0.00000 -0.00014 -0.00011 -0.00025 0.86491 D72 -1.20903 0.00002 0.00019 -0.00018 0.00001 -1.20903 D73 2.99993 -0.00002 0.00035 -0.00068 -0.00033 2.99960 D74 -1.34938 0.00001 0.00010 -0.00014 -0.00004 -1.34941 D75 2.85962 0.00003 0.00043 -0.00021 0.00022 2.85984 D76 0.78539 -0.00001 0.00059 -0.00071 -0.00012 0.78527 D77 -2.11578 0.00000 -0.00030 0.00051 0.00022 -2.11556 D78 0.02586 -0.00001 -0.00017 0.00035 0.00019 0.02605 D79 2.10108 0.00001 -0.00021 0.00049 0.00027 2.10135 D80 0.74661 -0.00002 -0.00021 -0.00012 -0.00032 0.74629 D81 2.88826 -0.00002 -0.00008 -0.00028 -0.00036 2.88791 D82 -1.31970 0.00000 -0.00013 -0.00014 -0.00027 -1.31998 D83 -0.80439 -0.00001 0.00019 0.00006 0.00025 -0.80414 D84 1.30099 -0.00001 0.00026 -0.00010 0.00016 1.30116 D85 -2.95044 -0.00001 0.00035 -0.00022 0.00013 -2.95031 D86 -2.96307 -0.00002 0.00006 -0.00002 0.00004 -2.96303 D87 -0.85769 -0.00001 0.00013 -0.00018 -0.00005 -0.85773 D88 1.17406 -0.00002 0.00022 -0.00030 -0.00008 1.17398 D89 1.27551 -0.00001 0.00015 0.00011 0.00026 1.27577 D90 -2.90229 0.00000 0.00022 -0.00005 0.00017 -2.90211 D91 -0.87054 -0.00001 0.00031 -0.00017 0.00014 -0.87040 D92 1.02577 -0.00001 -0.00038 -0.00025 -0.00063 1.02514 D93 -1.09580 -0.00001 -0.00061 -0.00048 -0.00109 -1.09689 D94 -3.12019 -0.00002 -0.00088 -0.00041 -0.00129 -3.12149 D95 -1.07910 0.00000 -0.00032 -0.00014 -0.00047 -1.07957 D96 3.08252 0.00000 -0.00055 -0.00038 -0.00093 3.08159 D97 1.05812 -0.00001 -0.00082 -0.00031 -0.00113 1.05699 D98 -3.11278 -0.00002 -0.00055 -0.00015 -0.00069 -3.11346 D99 1.04884 -0.00001 -0.00077 -0.00038 -0.00114 1.04770 D100 -0.97555 -0.00002 -0.00105 -0.00031 -0.00135 -0.97690 D101 -1.03308 0.00000 0.00032 0.00010 0.00041 -1.03267 D102 1.06044 0.00002 -0.00007 0.00070 0.00063 1.06106 D103 3.10307 -0.00003 -0.00029 0.00022 -0.00007 3.10300 D104 1.08845 0.00001 0.00063 0.00038 0.00101 1.08946 D105 -3.10121 0.00003 0.00024 0.00098 0.00122 -3.09999 D106 -1.05857 -0.00002 0.00002 0.00050 0.00052 -1.05805 D107 3.11895 0.00000 0.00061 0.00030 0.00091 3.11986 D108 -1.07071 0.00003 0.00022 0.00090 0.00112 -1.06959 D109 0.97192 -0.00002 0.00000 0.00042 0.00042 0.97235 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-6.093576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188030 -0.424033 0.098059 2 6 0 -0.127027 0.059562 1.571697 3 6 0 1.307358 0.141072 1.971824 4 6 0 2.338496 -0.919756 1.617403 5 6 0 2.220378 -1.315361 0.139591 6 6 0 0.740184 -1.626258 -0.174721 7 1 0 0.637437 -1.933348 -1.223404 8 1 0 0.412319 -2.483524 0.432595 9 1 0 2.545914 -0.486966 -0.503423 10 1 0 2.855018 -2.177906 -0.102781 11 6 0 3.407559 0.118474 2.151214 12 6 0 2.215811 1.023325 2.425438 13 6 0 2.344349 2.459663 2.805720 14 6 0 3.438639 3.098042 1.908950 15 6 0 4.709429 2.228512 1.807226 16 6 0 4.420785 0.821586 1.238312 17 1 0 4.008374 0.933316 0.226821 18 1 0 5.351028 0.246119 1.143542 19 1 0 5.163472 2.130604 2.804970 20 1 0 5.450125 2.740541 1.179697 21 1 0 3.027285 3.241262 0.899924 22 1 0 3.696261 4.094426 2.289701 23 1 0 1.396628 3.004735 2.713753 24 1 0 2.659079 2.541853 3.858115 25 1 0 3.926465 -0.241853 3.053160 26 1 0 2.292437 -1.828755 2.237247 27 1 0 -0.651218 1.015950 1.691210 28 1 0 -0.651565 -0.673311 2.205024 29 1 0 -1.221540 -0.681544 -0.165886 30 1 0 0.108580 0.406733 -0.557462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552158 0.000000 3 C 2.463031 1.491376 0.000000 4 C 2.989562 2.653291 1.521255 0.000000 5 C 2.568388 3.074353 2.512345 1.534399 0.000000 6 C 1.543158 2.577600 2.837745 2.503089 1.544805 7 H 2.169261 3.516914 3.868009 3.462825 2.178386 8 H 2.171137 2.838263 3.171565 2.749418 2.172449 9 H 2.800035 3.427744 2.838186 2.174450 1.098034 10 H 3.518032 4.086897 3.475182 2.192890 1.097951 11 C 4.175885 3.582262 2.107970 1.582963 2.740786 12 C 3.645544 2.673312 1.345148 2.107970 3.270255 13 C 4.696816 3.659371 2.673312 3.582262 4.623247 14 C 5.370016 4.696816 3.645544 4.175885 4.908454 15 C 5.826007 5.305764 3.994821 3.945751 4.640627 16 C 4.908454 4.623247 3.270255 2.740786 3.258146 17 H 4.412344 4.435502 3.311823 2.855886 2.874211 18 H 5.676557 5.497927 4.128965 3.264836 3.639657 19 H 6.518598 5.813739 4.418370 4.323830 5.257445 20 H 6.555400 6.200479 4.954516 4.824065 5.288046 21 H 4.941217 4.530362 3.703822 4.278233 4.689565 22 H 6.348818 5.604747 4.630002 5.238085 6.005580 23 H 4.594502 3.507116 2.959560 4.182192 5.095891 24 H 5.571404 4.376284 3.339012 4.135977 5.375684 25 H 5.069013 4.326243 2.859309 2.245573 3.542886 26 H 3.563999 3.140462 2.218344 1.101185 2.160770 27 H 2.196867 1.097149 2.163371 3.562414 4.011058 28 H 2.171706 1.101520 2.134240 3.057204 3.595316 29 H 1.097324 2.183207 3.412011 3.988824 3.513095 30 H 1.099026 2.170105 2.811571 3.385578 2.812682 6 7 8 9 10 6 C 0.000000 7 H 1.097541 0.000000 8 H 1.100560 1.759461 0.000000 9 H 2.160253 2.500536 3.068323 0.000000 10 H 2.186781 2.496652 2.519287 1.765032 0.000000 11 C 3.945751 4.824065 4.323830 2.855886 3.264836 12 C 3.994821 4.954516 4.418370 3.311823 4.128965 13 C 5.305764 6.200479 5.813739 4.435502 5.497927 14 C 5.826007 6.555400 6.518598 4.412344 5.676557 15 C 5.877268 6.564064 6.523654 4.170578 5.148154 16 C 4.640627 5.288046 5.257445 2.874211 3.639657 17 H 4.170578 4.656623 4.964751 2.165466 3.334452 18 H 5.148154 5.707053 5.687463 3.334452 3.695847 19 H 6.523654 7.295787 7.035041 4.964751 5.687463 20 H 6.564064 7.126157 7.295787 4.656623 5.707053 21 H 5.484382 6.082474 6.311071 4.012578 5.513844 22 H 6.894780 7.617898 7.583043 5.487621 6.765634 23 H 5.497300 6.360994 6.024412 4.884983 6.076144 24 H 6.108935 7.066563 6.483559 5.311268 6.164675 25 H 4.742171 5.654014 4.923584 3.822994 3.854383 26 H 2.875428 3.837457 2.687069 3.062013 2.431900 27 H 3.521216 4.342115 3.868015 4.158945 5.070779 28 H 2.916892 3.873414 2.747767 4.194554 4.459360 29 H 2.177366 2.478135 2.504956 3.787546 4.342971 30 H 2.162977 2.489809 3.070189 2.596578 3.798686 11 12 13 14 15 11 C 0.000000 12 C 1.521255 0.000000 13 C 2.653291 1.491376 0.000000 14 C 2.989562 2.463031 1.552158 0.000000 15 C 2.503089 2.837745 2.577600 1.543158 0.000000 16 C 1.534399 2.512345 3.074353 2.568388 1.544805 17 H 2.174450 2.838186 3.427744 2.800035 2.160253 18 H 2.192890 3.475182 4.086897 3.518032 2.186781 19 H 2.749418 3.171565 2.838263 2.171137 1.100560 20 H 3.462825 3.868009 3.516914 2.169261 1.097541 21 H 3.385578 2.811571 2.170105 1.099026 2.162977 22 H 3.988824 3.412011 2.183207 1.097324 2.177366 23 H 3.562414 2.163371 1.097149 2.196867 3.521216 24 H 3.057204 2.134240 1.101520 2.171706 2.916892 25 H 1.101185 2.218344 3.140462 3.563999 2.875428 26 H 2.245573 2.859309 4.326243 5.069013 4.742171 27 H 4.182192 2.959560 3.507116 4.594502 5.497300 28 H 4.135977 3.339012 4.376284 5.571404 6.108935 29 H 5.238085 4.630002 5.604747 6.348818 6.894780 30 H 4.278233 3.703822 4.530362 4.941217 5.484382 16 17 18 19 20 16 C 0.000000 17 H 1.098034 0.000000 18 H 1.097951 1.765032 0.000000 19 H 2.172449 3.068323 2.519287 0.000000 20 H 2.178386 2.500536 2.496652 1.759461 0.000000 21 H 2.812682 2.596578 3.798686 3.070189 2.489809 22 H 3.513095 3.787546 4.342971 2.504956 2.478135 23 H 4.011058 4.158945 5.070779 3.868015 4.342115 24 H 3.595316 4.194554 4.459360 2.747767 3.873414 25 H 2.160770 3.062013 2.431900 2.687069 3.837457 26 H 3.542886 3.822994 3.854383 4.923584 5.654014 27 H 5.095891 4.884983 6.076144 6.024412 6.360994 28 H 5.375684 5.311268 6.164675 6.483559 7.066563 29 H 6.005580 5.487621 6.765634 7.583043 7.617898 30 H 4.689565 4.012578 5.513844 6.311071 6.082474 21 22 23 24 25 21 H 0.000000 22 H 1.762640 0.000000 23 H 2.450503 2.579837 0.000000 24 H 3.061968 2.438473 1.765675 0.000000 25 H 4.192498 4.408988 4.129843 3.162790 0.000000 26 H 5.294668 6.087491 4.938842 4.675880 2.419508 27 H 4.371445 5.360577 3.032249 4.240510 4.938842 28 H 5.528210 6.453068 4.240510 4.902077 4.675880 29 H 5.880210 7.281797 5.360577 6.453068 6.087491 30 H 4.321732 5.880210 4.371445 5.528210 5.294668 26 27 28 29 30 26 H 0.000000 27 H 4.129843 0.000000 28 H 3.162790 1.765675 0.000000 29 H 4.408988 2.579837 2.438473 0.000000 30 H 4.192498 2.450503 3.061968 1.762640 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791926 0.805811 2.685008 2 6 0 1.556952 -0.239346 1.829685 3 6 0 0.692469 -0.610783 0.672574 4 6 0 -0.801586 -0.871317 0.791482 5 6 0 -1.475754 0.223361 1.629073 6 6 0 -0.677682 0.409244 2.938634 7 1 0 -1.157226 1.173903 3.563078 8 1 0 -0.706805 -0.526317 3.517521 9 1 0 -1.474348 1.175826 1.082733 10 1 0 -2.523972 -0.019210 1.847923 11 6 0 -0.801586 -0.871317 -0.791482 12 6 0 0.692469 -0.610783 -0.672574 13 6 0 1.556952 -0.239346 -1.829685 14 6 0 0.791926 0.805811 -2.685008 15 6 0 -0.677682 0.409244 -2.938634 16 6 0 -1.475754 0.223361 -1.629073 17 1 0 -1.474348 1.175826 -1.082733 18 1 0 -2.523972 -0.019210 -1.847923 19 1 0 -0.706805 -0.526317 -3.517521 20 1 0 -1.157226 1.173903 -3.563078 21 1 0 0.811455 1.771602 -2.160866 22 1 0 1.309935 0.954338 -3.640898 23 1 0 2.533066 0.151316 -1.516125 24 1 0 1.753165 -1.127472 -2.451039 25 1 0 -1.063214 -1.855800 -1.209754 26 1 0 -1.063214 -1.855800 1.209754 27 1 0 2.533066 0.151316 1.516125 28 1 0 1.753165 -1.127472 2.451039 29 1 0 1.309935 0.954338 3.640898 30 1 0 0.811455 1.771602 2.160866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7815110 0.6839456 0.5766703 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.2483009123 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.13D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.083733397 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004743 -0.000027533 -0.000015175 2 6 0.000019817 0.000013268 0.000027647 3 6 -0.000009280 -0.000004469 -0.000001119 4 6 -0.000032303 -0.000062876 -0.000049872 5 6 0.000021287 0.000056208 0.000029691 6 6 -0.000022313 0.000018026 0.000010012 7 1 0.000000050 0.000006481 -0.000001340 8 1 0.000004168 -0.000002044 -0.000004173 9 1 -0.000014784 -0.000011256 -0.000002183 10 1 -0.000003706 -0.000004556 -0.000013801 11 6 0.000075582 0.000041898 0.000003998 12 6 0.000003654 0.000008092 0.000005339 13 6 -0.000022608 -0.000027933 0.000006463 14 6 0.000031720 -0.000001334 -0.000001705 15 6 -0.000022488 0.000017856 0.000009924 16 6 -0.000061450 -0.000024142 -0.000011622 17 1 0.000009668 0.000012491 0.000010027 18 1 0.000009997 0.000008752 -0.000006959 19 1 0.000004078 -0.000002132 -0.000004218 20 1 -0.000005127 0.000001453 -0.000003925 21 1 -0.000012968 0.000007429 0.000003405 22 1 -0.000016561 -0.000002187 0.000007628 23 1 0.000006029 -0.000001597 0.000010704 24 1 0.000024968 -0.000004240 0.000005312 25 1 0.000002223 -0.000008459 -0.000021031 26 1 0.000017269 0.000006152 -0.000013519 27 1 -0.000002932 -0.000010299 0.000006230 28 1 0.000003529 -0.000025061 -0.000005394 29 1 -0.000002990 0.000010992 0.000014404 30 1 -0.000009271 0.000011020 0.000005251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075582 RMS 0.000019958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041961 RMS 0.000006920 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.43D-07 DEPred=-6.09D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.41D-03 DXMaxT set to 1.68D+00 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00474 0.00541 0.00682 0.00692 0.00922 Eigenvalues --- 0.01276 0.01487 0.02050 0.02281 0.02603 Eigenvalues --- 0.02638 0.02904 0.03404 0.04164 0.04271 Eigenvalues --- 0.04319 0.04437 0.04586 0.04818 0.05019 Eigenvalues --- 0.05043 0.05091 0.05327 0.05823 0.05886 Eigenvalues --- 0.06067 0.06098 0.06132 0.06882 0.07204 Eigenvalues --- 0.07602 0.07790 0.07844 0.07942 0.08381 Eigenvalues --- 0.08459 0.08498 0.08527 0.08603 0.08734 Eigenvalues --- 0.08762 0.09171 0.11096 0.11537 0.12057 Eigenvalues --- 0.12243 0.13000 0.15471 0.16683 0.17616 Eigenvalues --- 0.20515 0.20857 0.22046 0.23204 0.24373 Eigenvalues --- 0.25949 0.26787 0.27863 0.29007 0.30016 Eigenvalues --- 0.30920 0.31508 0.31722 0.32522 0.32700 Eigenvalues --- 0.33689 0.33700 0.33750 0.33773 0.33777 Eigenvalues --- 0.33806 0.33935 0.33957 0.33988 0.34271 Eigenvalues --- 0.34760 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34821 0.35252 0.49825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.69211623D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13102 -0.10603 -0.03789 0.01301 -0.00011 Iteration 1 RMS(Cart)= 0.00038883 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000075 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93315 0.00000 0.00008 -0.00005 0.00003 2.93318 R2 2.91615 -0.00002 -0.00002 -0.00006 -0.00008 2.91607 R3 2.07364 0.00000 -0.00002 0.00000 -0.00002 2.07362 R4 2.07686 0.00001 0.00000 0.00003 0.00002 2.07688 R5 2.81829 -0.00001 -0.00001 -0.00003 -0.00004 2.81825 R6 2.07331 0.00000 -0.00003 0.00002 -0.00001 2.07330 R7 2.08157 0.00000 0.00002 -0.00001 0.00002 2.08159 R8 2.87475 0.00000 0.00002 0.00002 0.00004 2.87480 R9 2.54196 0.00001 0.00001 0.00001 0.00001 2.54197 R10 2.89959 -0.00004 -0.00005 -0.00012 -0.00017 2.89943 R11 2.99137 0.00003 0.00004 0.00015 0.00019 2.99156 R12 2.08094 -0.00001 0.00000 -0.00004 -0.00004 2.08090 R13 2.91926 0.00000 0.00003 0.00002 0.00006 2.91932 R14 2.07498 -0.00002 0.00000 -0.00006 -0.00006 2.07493 R15 2.07483 0.00001 0.00000 0.00002 0.00002 2.07485 R16 2.07405 0.00000 -0.00001 0.00001 0.00000 2.07405 R17 2.07976 0.00000 -0.00002 0.00002 0.00000 2.07976 R18 2.87475 0.00000 0.00002 0.00002 0.00004 2.87480 R19 2.89959 -0.00004 -0.00005 -0.00012 -0.00017 2.89943 R20 2.08094 -0.00001 0.00000 -0.00004 -0.00004 2.08090 R21 2.81829 -0.00001 -0.00001 -0.00003 -0.00004 2.81825 R22 2.93315 0.00000 0.00008 -0.00005 0.00003 2.93318 R23 2.07331 0.00000 -0.00003 0.00002 -0.00001 2.07330 R24 2.08157 0.00000 0.00002 -0.00001 0.00002 2.08159 R25 2.91615 -0.00002 -0.00002 -0.00006 -0.00008 2.91607 R26 2.07686 0.00001 0.00000 0.00003 0.00002 2.07688 R27 2.07364 0.00000 -0.00002 0.00000 -0.00002 2.07362 R28 2.91926 0.00000 0.00003 0.00002 0.00006 2.91932 R29 2.07976 0.00000 -0.00002 0.00002 0.00000 2.07976 R30 2.07405 0.00000 -0.00001 0.00001 0.00000 2.07405 R31 2.07498 -0.00002 0.00000 -0.00006 -0.00006 2.07493 R32 2.07483 0.00001 0.00000 0.00002 0.00002 2.07485 A1 1.96808 -0.00001 -0.00012 -0.00003 -0.00014 1.96793 A2 1.91612 0.00000 0.00002 -0.00010 -0.00008 1.91603 A3 1.89670 0.00000 -0.00004 0.00004 -0.00001 1.89669 A4 1.91897 0.00001 0.00016 -0.00002 0.00014 1.91911 A5 1.89773 0.00001 -0.00005 0.00014 0.00010 1.89782 A6 1.86305 0.00000 0.00002 -0.00002 0.00000 1.86305 A7 1.88552 0.00000 -0.00004 -0.00002 -0.00005 1.88546 A8 1.93503 -0.00001 0.00002 -0.00004 -0.00002 1.93501 A9 1.89638 -0.00001 -0.00006 -0.00013 -0.00019 1.89619 A10 1.96346 0.00000 0.00007 0.00005 0.00011 1.96357 A11 1.91782 0.00001 -0.00002 0.00007 0.00006 1.91788 A12 1.86484 0.00001 0.00002 0.00007 0.00009 1.86493 A13 2.15472 0.00000 0.00000 0.00000 0.00000 2.15472 A14 2.45889 0.00000 -0.00004 -0.00004 -0.00008 2.45881 A15 1.64904 0.00000 0.00001 0.00003 0.00003 1.64907 A16 1.93050 0.00000 0.00000 0.00001 0.00001 1.93051 A17 1.49255 0.00000 -0.00001 -0.00003 -0.00003 1.49252 A18 1.99999 0.00000 0.00000 0.00006 0.00006 2.00005 A19 2.14823 0.00000 -0.00008 0.00002 -0.00006 2.14817 A20 1.90295 0.00000 0.00010 -0.00002 0.00007 1.90303 A21 1.96042 0.00000 -0.00003 -0.00003 -0.00006 1.96036 A22 1.89822 0.00000 0.00004 0.00005 0.00009 1.89832 A23 1.92482 0.00001 0.00005 0.00006 0.00010 1.92492 A24 1.95051 0.00000 0.00004 -0.00002 0.00002 1.95053 A25 1.89310 -0.00001 -0.00008 0.00000 -0.00008 1.89302 A26 1.92925 0.00000 -0.00006 -0.00009 -0.00014 1.92911 A27 1.86716 0.00000 0.00001 0.00000 0.00001 1.86716 A28 1.96448 0.00000 -0.00006 0.00002 -0.00004 1.96444 A29 1.90770 0.00000 0.00006 0.00000 0.00006 1.90776 A30 1.90721 0.00000 0.00001 0.00002 0.00003 1.90725 A31 1.91816 0.00000 -0.00001 -0.00006 -0.00007 1.91809 A32 1.90703 0.00000 0.00002 0.00000 0.00002 1.90706 A33 1.85608 0.00000 -0.00003 0.00002 -0.00001 1.85606 A34 1.49255 0.00000 -0.00001 -0.00003 -0.00003 1.49252 A35 2.14823 0.00000 -0.00008 0.00002 -0.00006 2.14817 A36 1.96042 0.00000 -0.00003 -0.00003 -0.00006 1.96036 A37 1.93050 0.00000 0.00000 0.00001 0.00001 1.93051 A38 1.99999 0.00000 0.00000 0.00006 0.00006 2.00005 A39 1.90295 0.00000 0.00010 -0.00002 0.00007 1.90303 A40 1.64904 0.00000 0.00001 0.00003 0.00003 1.64907 A41 2.45889 0.00000 -0.00004 -0.00004 -0.00008 2.45881 A42 2.15472 0.00000 0.00000 0.00000 0.00000 2.15472 A43 1.88552 0.00000 -0.00004 -0.00002 -0.00005 1.88546 A44 1.96346 0.00000 0.00007 0.00005 0.00011 1.96357 A45 1.91782 0.00001 -0.00002 0.00007 0.00006 1.91788 A46 1.93503 -0.00001 0.00002 -0.00004 -0.00002 1.93501 A47 1.89638 -0.00001 -0.00006 -0.00013 -0.00019 1.89619 A48 1.86484 0.00001 0.00002 0.00007 0.00009 1.86493 A49 1.96808 -0.00001 -0.00012 -0.00003 -0.00014 1.96793 A50 1.89670 0.00000 -0.00004 0.00004 -0.00001 1.89669 A51 1.91612 0.00000 0.00002 -0.00010 -0.00008 1.91603 A52 1.89773 0.00001 -0.00005 0.00014 0.00010 1.89782 A53 1.91897 0.00001 0.00016 -0.00002 0.00014 1.91911 A54 1.86305 0.00000 0.00002 -0.00002 0.00000 1.86305 A55 1.96448 0.00000 -0.00006 0.00002 -0.00004 1.96444 A56 1.90721 0.00000 0.00001 0.00002 0.00003 1.90725 A57 1.90770 0.00000 0.00006 0.00000 0.00006 1.90776 A58 1.90703 0.00000 0.00002 0.00000 0.00002 1.90706 A59 1.91816 0.00000 -0.00001 -0.00006 -0.00007 1.91809 A60 1.85608 0.00000 -0.00003 0.00002 -0.00001 1.85606 A61 1.89822 0.00000 0.00004 0.00005 0.00009 1.89832 A62 1.92482 0.00001 0.00005 0.00006 0.00010 1.92492 A63 1.95051 0.00000 0.00004 -0.00002 0.00002 1.95053 A64 1.89310 -0.00001 -0.00008 0.00000 -0.00008 1.89302 A65 1.92925 0.00000 -0.00006 -0.00009 -0.00014 1.92911 A66 1.86716 0.00000 0.00001 0.00000 0.00001 1.86716 D1 0.80414 0.00000 0.00026 0.00012 0.00037 0.80451 D2 2.96303 0.00000 0.00033 0.00013 0.00047 2.96350 D3 -1.27577 0.00000 0.00033 0.00011 0.00044 -1.27533 D4 2.95031 0.00001 0.00040 0.00000 0.00040 2.95071 D5 -1.17398 0.00001 0.00047 0.00001 0.00049 -1.17350 D6 0.87040 0.00000 0.00047 -0.00001 0.00046 0.87086 D7 -1.30116 0.00000 0.00041 -0.00006 0.00035 -1.30081 D8 0.85773 0.00000 0.00049 -0.00005 0.00044 0.85817 D9 2.90211 0.00000 0.00049 -0.00007 0.00042 2.90253 D10 -1.02514 0.00000 -0.00021 -0.00003 -0.00024 -1.02539 D11 3.12149 0.00000 -0.00020 0.00003 -0.00017 3.12131 D12 1.09689 0.00000 -0.00021 0.00000 -0.00021 1.09667 D13 3.11346 0.00000 -0.00027 0.00013 -0.00014 3.11332 D14 0.97690 0.00001 -0.00027 0.00020 -0.00007 0.97683 D15 -1.04770 0.00000 -0.00028 0.00017 -0.00011 -1.04781 D16 1.07957 0.00000 -0.00037 0.00009 -0.00028 1.07929 D17 -1.05699 0.00000 -0.00036 0.00015 -0.00021 -1.05720 D18 -3.08159 0.00000 -0.00037 0.00012 -0.00025 -3.08184 D19 -0.74629 0.00000 -0.00012 -0.00007 -0.00020 -0.74649 D20 2.11556 0.00000 -0.00038 -0.00013 -0.00050 2.11506 D21 -2.88791 0.00000 -0.00017 -0.00004 -0.00021 -2.88811 D22 -0.02605 0.00000 -0.00042 -0.00009 -0.00051 -0.02656 D23 1.31998 -0.00001 -0.00023 -0.00020 -0.00043 1.31955 D24 -2.10135 -0.00001 -0.00048 -0.00025 -0.00073 -2.10209 D25 0.80620 0.00000 -0.00007 -0.00005 -0.00013 0.80607 D26 2.96596 0.00000 -0.00016 -0.00004 -0.00021 2.96576 D27 -1.35325 0.00000 -0.00020 -0.00008 -0.00028 -1.35353 D28 -2.15977 0.00000 0.00009 -0.00001 0.00008 -2.15969 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96398 0.00000 -0.00004 -0.00004 -0.00007 1.96390 D31 -2.90842 0.00000 0.00021 0.00004 0.00025 -2.90817 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.90842 0.00000 -0.00021 -0.00004 -0.00025 2.90817 D35 -0.86491 0.00000 0.00010 0.00014 0.00024 -0.86467 D36 1.20903 0.00000 0.00005 0.00021 0.00026 1.20929 D37 -2.99960 0.00000 0.00012 0.00023 0.00035 -2.99925 D38 -2.58157 0.00001 0.00015 0.00016 0.00030 -2.58126 D39 -0.50763 0.00000 0.00010 0.00022 0.00032 -0.50731 D40 1.56693 0.00001 0.00017 0.00025 0.00041 1.56734 D41 1.34941 0.00000 0.00017 0.00021 0.00038 1.34979 D42 -2.85984 0.00000 0.00012 0.00028 0.00040 -2.85944 D43 -0.78527 0.00001 0.00018 0.00030 0.00049 -0.78479 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95015 0.00000 0.00002 0.00000 0.00002 -1.95013 D46 2.00319 0.00000 -0.00001 0.00006 0.00005 2.00323 D47 1.95015 0.00000 -0.00002 0.00000 -0.00002 1.95013 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32985 0.00000 -0.00003 0.00006 0.00003 -2.32982 D50 -2.00319 0.00000 0.00001 -0.00006 -0.00005 -2.00323 D51 2.32985 0.00000 0.00003 -0.00006 -0.00003 2.32982 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.03267 0.00001 0.00006 -0.00008 -0.00002 1.03266 D54 -3.11986 0.00001 0.00010 -0.00011 -0.00001 -3.11987 D55 -1.08946 0.00000 0.00007 -0.00012 -0.00005 -1.08951 D56 -1.06106 0.00000 0.00003 -0.00018 -0.00015 -1.06121 D57 1.06959 0.00000 0.00006 -0.00021 -0.00014 1.06945 D58 3.09999 0.00000 0.00004 -0.00022 -0.00018 3.09981 D59 -3.10300 0.00000 0.00010 -0.00013 -0.00003 -3.10303 D60 -0.97235 0.00000 0.00013 -0.00016 -0.00002 -0.97237 D61 1.05805 0.00000 0.00011 -0.00017 -0.00006 1.05799 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.96596 0.00000 0.00016 0.00004 0.00021 -2.96576 D64 2.15977 0.00000 -0.00009 0.00001 -0.00008 2.15969 D65 -0.80620 0.00000 0.00007 0.00005 0.00013 -0.80607 D66 -1.96398 0.00000 0.00004 0.00004 0.00007 -1.96390 D67 1.35325 0.00000 0.00020 0.00008 0.00028 1.35353 D68 2.58157 -0.00001 -0.00015 -0.00016 -0.00030 2.58126 D69 0.50763 0.00000 -0.00010 -0.00022 -0.00032 0.50731 D70 -1.56693 -0.00001 -0.00017 -0.00025 -0.00041 -1.56734 D71 0.86491 0.00000 -0.00010 -0.00014 -0.00024 0.86467 D72 -1.20903 0.00000 -0.00005 -0.00021 -0.00026 -1.20929 D73 2.99960 0.00000 -0.00012 -0.00023 -0.00035 2.99925 D74 -1.34941 0.00000 -0.00017 -0.00021 -0.00038 -1.34979 D75 2.85984 0.00000 -0.00012 -0.00028 -0.00040 2.85944 D76 0.78527 -0.00001 -0.00018 -0.00030 -0.00049 0.78479 D77 -2.11556 0.00000 0.00038 0.00013 0.00050 -2.11506 D78 0.02605 0.00000 0.00042 0.00009 0.00051 0.02656 D79 2.10135 0.00001 0.00048 0.00025 0.00073 2.10209 D80 0.74629 0.00000 0.00012 0.00007 0.00020 0.74649 D81 2.88791 0.00000 0.00017 0.00004 0.00021 2.88811 D82 -1.31998 0.00001 0.00023 0.00020 0.00043 -1.31955 D83 -0.80414 0.00000 -0.00026 -0.00012 -0.00037 -0.80451 D84 1.30116 0.00000 -0.00041 0.00006 -0.00035 1.30081 D85 -2.95031 -0.00001 -0.00040 0.00000 -0.00040 -2.95071 D86 -2.96303 0.00000 -0.00033 -0.00013 -0.00047 -2.96350 D87 -0.85773 0.00000 -0.00049 0.00005 -0.00044 -0.85817 D88 1.17398 -0.00001 -0.00047 -0.00001 -0.00049 1.17350 D89 1.27577 0.00000 -0.00033 -0.00011 -0.00044 1.27533 D90 -2.90211 0.00000 -0.00049 0.00007 -0.00042 -2.90253 D91 -0.87040 0.00000 -0.00047 0.00001 -0.00046 -0.87086 D92 1.02514 0.00000 0.00021 0.00003 0.00024 1.02539 D93 -1.09689 0.00000 0.00021 0.00000 0.00021 -1.09667 D94 -3.12149 0.00000 0.00020 -0.00003 0.00017 -3.12131 D95 -1.07957 0.00000 0.00037 -0.00009 0.00028 -1.07929 D96 3.08159 0.00000 0.00037 -0.00012 0.00025 3.08184 D97 1.05699 0.00000 0.00036 -0.00015 0.00021 1.05720 D98 -3.11346 0.00000 0.00027 -0.00013 0.00014 -3.11332 D99 1.04770 0.00000 0.00028 -0.00017 0.00011 1.04781 D100 -0.97690 -0.00001 0.00027 -0.00020 0.00007 -0.97683 D101 -1.03267 -0.00001 -0.00006 0.00008 0.00002 -1.03266 D102 1.06106 0.00000 -0.00003 0.00018 0.00015 1.06121 D103 3.10300 0.00000 -0.00010 0.00013 0.00003 3.10303 D104 1.08946 0.00000 -0.00007 0.00012 0.00005 1.08951 D105 -3.09999 0.00000 -0.00004 0.00022 0.00018 -3.09981 D106 -1.05805 0.00000 -0.00011 0.00017 0.00006 -1.05799 D107 3.11986 -0.00001 -0.00010 0.00011 0.00001 3.11987 D108 -1.06959 0.00000 -0.00006 0.00021 0.00014 -1.06945 D109 0.97235 0.00000 -0.00013 0.00016 0.00002 0.97237 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-5.460825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187734 -0.423526 0.097986 2 6 0 -0.126923 0.059520 1.571829 3 6 0 1.307409 0.140876 1.972091 4 6 0 2.338537 -0.919957 1.617558 5 6 0 2.220425 -1.315399 0.139796 6 6 0 0.740179 -1.625932 -0.174783 7 1 0 0.637600 -1.932885 -1.223521 8 1 0 0.412010 -2.483206 0.432356 9 1 0 2.546205 -0.487133 -0.503208 10 1 0 2.854779 -2.178163 -0.102591 11 6 0 3.407669 0.118341 2.151404 12 6 0 2.215867 1.023133 2.425708 13 6 0 2.344335 2.459507 2.805793 14 6 0 3.438249 3.097882 1.908534 15 6 0 4.709168 2.228590 1.807037 16 6 0 4.420729 0.821448 1.238466 17 1 0 4.008450 0.932940 0.226929 18 1 0 5.351148 0.246210 1.143911 19 1 0 5.163273 2.131028 2.804785 20 1 0 5.449782 2.740512 1.179327 21 1 0 3.026625 3.240588 0.899533 22 1 0 3.695551 4.094489 2.288882 23 1 0 1.396567 3.004538 2.714146 24 1 0 2.659647 2.541910 3.858009 25 1 0 3.926611 -0.242084 3.053268 26 1 0 2.292606 -1.828964 2.237366 27 1 0 -0.651227 1.015802 1.691629 28 1 0 -0.651517 -0.673759 2.204658 29 1 0 -1.221285 -0.680544 -0.166223 30 1 0 0.109296 0.407396 -0.557165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552174 0.000000 3 C 2.462980 1.491355 0.000000 4 C 2.989580 2.653292 1.521277 0.000000 5 C 2.568349 3.074275 2.512298 1.534310 0.000000 6 C 1.543116 2.577454 2.837680 2.503125 1.544836 7 H 2.169267 3.516838 3.867953 3.462793 2.178360 8 H 2.171124 2.838011 3.171487 2.749538 2.172494 9 H 2.799982 3.427860 2.838330 2.174423 1.098003 10 H 3.517935 4.086742 3.475140 2.192830 1.097961 11 C 4.175772 3.582278 2.108021 1.583066 2.740753 12 C 3.645327 2.673261 1.345155 2.108021 3.270191 13 C 4.696325 3.659197 2.673261 3.582278 4.623074 14 C 5.368999 4.696325 3.645327 4.175772 4.908012 15 C 5.825308 5.305465 3.994716 3.945775 4.640408 16 C 4.908012 4.623074 3.270191 2.740753 3.257995 17 H 4.411869 4.435418 3.311884 2.855817 2.873962 18 H 5.676418 5.497930 4.129020 3.264983 3.639822 19 H 6.518112 5.813562 4.418345 4.324020 5.257412 20 H 6.554542 6.200114 4.954375 4.823995 5.287701 21 H 4.939668 4.529464 3.703283 4.277752 4.688729 22 H 6.347628 5.604146 4.629756 5.238018 6.005119 23 H 4.594118 3.506999 2.959587 4.182280 5.095868 24 H 5.571280 4.376511 3.339191 4.136092 5.375580 25 H 5.068969 4.326288 2.859339 2.245608 3.542795 26 H 3.564307 3.140610 2.218389 1.101165 2.160731 27 H 2.196859 1.097143 2.163426 3.562491 4.011118 28 H 2.171584 1.101530 2.134270 3.057077 3.594914 29 H 1.097312 2.183151 3.411951 3.988925 3.513126 30 H 1.099037 2.170123 2.811342 3.385381 2.812587 6 7 8 9 10 6 C 0.000000 7 H 1.097539 0.000000 8 H 1.100560 1.759452 0.000000 9 H 2.160197 2.500363 3.068285 0.000000 10 H 2.186710 2.496502 2.519194 1.765020 0.000000 11 C 3.945775 4.823995 4.324020 2.855817 3.264983 12 C 3.994716 4.954375 4.418345 3.311884 4.129020 13 C 5.305465 6.200114 5.813562 4.435418 5.497930 14 C 5.825308 6.554542 6.518112 4.411869 5.676418 15 C 5.876888 6.563521 6.523521 4.170227 5.148292 16 C 4.640408 5.287701 5.257412 2.873962 3.639822 17 H 4.170227 4.656112 4.964538 2.165149 3.334442 18 H 5.148292 5.707077 5.687804 3.334442 3.696379 19 H 6.523521 7.295502 7.035203 4.964538 5.687804 20 H 6.563521 7.125406 7.295502 4.656112 5.707077 21 H 5.483157 6.081087 6.310015 4.011782 5.513316 22 H 6.893989 7.616907 7.582507 5.487078 6.765516 23 H 5.497090 6.360769 6.024222 4.885161 6.076247 24 H 6.108901 7.066428 6.483731 5.311138 6.164699 25 H 4.742225 5.653965 4.923843 3.822838 3.854436 26 H 2.875711 3.837653 2.687515 3.061955 2.431744 27 H 3.521117 4.342111 3.867726 4.159290 5.070771 28 H 2.916366 3.872935 2.747043 4.194376 4.458783 29 H 2.177424 2.478243 2.505103 3.787472 4.342949 30 H 2.163019 2.489990 3.070240 2.596462 3.798609 11 12 13 14 15 11 C 0.000000 12 C 1.521277 0.000000 13 C 2.653292 1.491355 0.000000 14 C 2.989580 2.462980 1.552174 0.000000 15 C 2.503125 2.837680 2.577454 1.543116 0.000000 16 C 1.534310 2.512298 3.074275 2.568349 1.544836 17 H 2.174423 2.838330 3.427860 2.799982 2.160197 18 H 2.192830 3.475140 4.086742 3.517935 2.186710 19 H 2.749538 3.171487 2.838011 2.171124 1.100560 20 H 3.462793 3.867953 3.516838 2.169267 1.097539 21 H 3.385381 2.811342 2.170123 1.099037 2.163019 22 H 3.988925 3.411951 2.183151 1.097312 2.177424 23 H 3.562491 2.163426 1.097143 2.196859 3.521117 24 H 3.057077 2.134270 1.101530 2.171584 2.916366 25 H 1.101165 2.218389 3.140610 3.564307 2.875711 26 H 2.245608 2.859339 4.326288 5.068969 4.742225 27 H 4.182280 2.959587 3.506999 4.594118 5.497090 28 H 4.136092 3.339191 4.376511 5.571280 6.108901 29 H 5.238018 4.629756 5.604146 6.347628 6.893989 30 H 4.277752 3.703283 4.529464 4.939668 5.483157 16 17 18 19 20 16 C 0.000000 17 H 1.098003 0.000000 18 H 1.097961 1.765020 0.000000 19 H 2.172494 3.068285 2.519194 0.000000 20 H 2.178360 2.500363 2.496502 1.759452 0.000000 21 H 2.812587 2.596462 3.798609 3.070240 2.489990 22 H 3.513126 3.787472 4.342949 2.505103 2.478243 23 H 4.011118 4.159290 5.070771 3.867726 4.342111 24 H 3.594914 4.194376 4.458783 2.747043 3.872935 25 H 2.160731 3.061955 2.431744 2.687515 3.837653 26 H 3.542795 3.822838 3.854436 4.923843 5.653965 27 H 5.095868 4.885161 6.076247 6.024222 6.360769 28 H 5.375580 5.311138 6.164699 6.483731 7.066428 29 H 6.005119 5.487078 6.765516 7.582507 7.616907 30 H 4.688729 4.011782 5.513316 6.310015 6.081087 21 22 23 24 25 21 H 0.000000 22 H 1.762640 0.000000 23 H 2.450638 2.579568 0.000000 24 H 3.061928 2.438392 1.765734 0.000000 25 H 4.192559 4.409482 4.129973 3.162820 0.000000 26 H 5.294237 6.087545 4.938921 4.676082 2.419475 27 H 4.370776 5.359991 3.032173 4.240766 4.938921 28 H 5.527585 6.452928 4.240766 4.902846 4.676082 29 H 5.878423 7.280368 5.359991 6.452928 6.087545 30 H 4.319694 5.878423 4.370776 5.527585 5.294237 26 27 28 29 30 26 H 0.000000 27 H 4.129973 0.000000 28 H 3.162820 1.765734 0.000000 29 H 4.409482 2.579568 2.438392 0.000000 30 H 4.192559 2.450638 3.061928 1.762640 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792041 0.806081 2.684500 2 6 0 1.556873 -0.239586 1.829599 3 6 0 0.692355 -0.611135 0.672578 4 6 0 -0.801759 -0.871436 0.791533 5 6 0 -1.475720 0.223341 1.628997 6 6 0 -0.677480 0.409565 2.938444 7 1 0 -1.157020 1.174376 3.562703 8 1 0 -0.706535 -0.525831 3.517601 9 1 0 -1.474476 1.175723 1.082574 10 1 0 -2.523880 -0.019216 1.848189 11 6 0 -0.801759 -0.871436 -0.791533 12 6 0 0.692355 -0.611135 -0.672578 13 6 0 1.556873 -0.239586 -1.829599 14 6 0 0.792041 0.806081 -2.684500 15 6 0 -0.677480 0.409565 -2.938444 16 6 0 -1.475720 0.223341 -1.628997 17 1 0 -1.474476 1.175723 -1.082574 18 1 0 -2.523880 -0.019216 -1.848189 19 1 0 -0.706535 -0.525831 -3.517601 20 1 0 -1.157020 1.174376 -3.562703 21 1 0 0.811573 1.771607 -2.159847 22 1 0 1.310282 0.955035 -3.640184 23 1 0 2.533150 0.150690 -1.516086 24 1 0 1.752633 -1.127494 -2.451423 25 1 0 -1.063589 -1.855872 -1.209738 26 1 0 -1.063589 -1.855872 1.209738 27 1 0 2.533150 0.150690 1.516086 28 1 0 1.752633 -1.127494 2.451423 29 1 0 1.310282 0.955035 3.640184 30 1 0 0.811573 1.771607 2.159847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7813245 0.6840238 0.5767566 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.2616527819 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.13D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.083733553 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002989 -0.000005259 0.000004381 2 6 0.000004071 -0.000007738 0.000010353 3 6 0.000009463 0.000002541 0.000007979 4 6 -0.000008857 -0.000012469 -0.000007621 5 6 0.000000218 0.000007885 -0.000009216 6 6 -0.000007228 0.000015002 -0.000002818 7 1 -0.000002164 0.000006512 -0.000003156 8 1 0.000002906 0.000000253 -0.000001918 9 1 -0.000005800 0.000004539 -0.000007695 10 1 0.000002015 0.000004838 -0.000011426 11 6 0.000013740 0.000009476 0.000003662 12 6 -0.000005055 -0.000011559 0.000000730 13 6 0.000002497 -0.000009267 0.000009567 14 6 0.000002926 -0.000005320 0.000004349 15 6 -0.000012641 0.000009745 -0.000005521 16 6 -0.000002769 0.000004985 -0.000010708 17 1 -0.000001025 0.000009176 -0.000005311 18 1 0.000001096 0.000003945 -0.000011885 19 1 0.000000904 -0.000001690 -0.000002917 20 1 -0.000004521 0.000004222 -0.000004333 21 1 -0.000005001 0.000005639 0.000007181 22 1 -0.000003262 0.000003490 0.000008338 23 1 -0.000000224 -0.000008337 0.000013274 24 1 0.000008048 -0.000009137 0.000004487 25 1 0.000005993 -0.000004684 -0.000010562 26 1 0.000009486 -0.000001291 -0.000008817 27 1 0.000001320 -0.000006838 0.000014045 28 1 0.000006757 -0.000010390 0.000003843 29 1 -0.000007176 -0.000000312 0.000006384 30 1 -0.000008705 0.000002041 0.000005331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015002 RMS 0.000007069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007328 RMS 0.000001876 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.56D-07 DEPred=-5.46D-08 R= 2.86D+00 Trust test= 2.86D+00 RLast= 3.18D-03 DXMaxT set to 1.68D+00 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00433 0.00541 0.00642 0.00692 0.00922 Eigenvalues --- 0.01269 0.01487 0.02017 0.02281 0.02611 Eigenvalues --- 0.02639 0.02904 0.03407 0.04164 0.04297 Eigenvalues --- 0.04320 0.04437 0.04602 0.04830 0.05019 Eigenvalues --- 0.05035 0.05083 0.05327 0.05823 0.05859 Eigenvalues --- 0.06046 0.06100 0.06130 0.06882 0.07113 Eigenvalues --- 0.07682 0.07791 0.07844 0.07958 0.08380 Eigenvalues --- 0.08458 0.08526 0.08526 0.08583 0.08733 Eigenvalues --- 0.08831 0.09170 0.11079 0.11537 0.12048 Eigenvalues --- 0.12243 0.12954 0.15470 0.16897 0.17615 Eigenvalues --- 0.20856 0.20865 0.22046 0.22129 0.24585 Eigenvalues --- 0.25948 0.26787 0.28041 0.28995 0.30110 Eigenvalues --- 0.30920 0.31507 0.31527 0.32509 0.32700 Eigenvalues --- 0.33689 0.33722 0.33750 0.33755 0.33777 Eigenvalues --- 0.33828 0.33918 0.33935 0.33988 0.34187 Eigenvalues --- 0.34773 0.34801 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34950 0.35254 0.50101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11507 -0.10747 -0.01076 0.00219 0.00098 Iteration 1 RMS(Cart)= 0.00010651 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.61D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93318 0.00000 0.00000 0.00002 0.00002 2.93320 R2 2.91607 -0.00001 -0.00001 -0.00002 -0.00003 2.91603 R3 2.07362 0.00000 0.00000 0.00001 0.00001 2.07363 R4 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R5 2.81825 0.00000 0.00000 -0.00001 -0.00001 2.81824 R6 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R7 2.08159 0.00000 0.00000 -0.00001 0.00000 2.08159 R8 2.87480 0.00000 0.00001 -0.00001 0.00000 2.87479 R9 2.54197 -0.00001 0.00000 -0.00002 -0.00001 2.54196 R10 2.89943 0.00000 -0.00001 0.00002 0.00001 2.89943 R11 2.99156 0.00001 0.00003 0.00003 0.00006 2.99162 R12 2.08090 0.00000 -0.00001 0.00000 -0.00001 2.08089 R13 2.91932 0.00000 0.00000 0.00000 0.00001 2.91932 R14 2.07493 0.00000 -0.00001 0.00000 -0.00001 2.07492 R15 2.07485 0.00000 0.00000 0.00001 0.00001 2.07485 R16 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 R17 2.07976 0.00000 0.00000 0.00000 0.00000 2.07976 R18 2.87480 0.00000 0.00001 -0.00001 0.00000 2.87479 R19 2.89943 0.00000 -0.00001 0.00002 0.00001 2.89943 R20 2.08090 0.00000 -0.00001 0.00000 -0.00001 2.08089 R21 2.81825 0.00000 0.00000 -0.00001 -0.00001 2.81824 R22 2.93318 0.00000 0.00000 0.00002 0.00002 2.93320 R23 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R24 2.08159 0.00000 0.00000 -0.00001 0.00000 2.08159 R25 2.91607 -0.00001 -0.00001 -0.00002 -0.00003 2.91603 R26 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R27 2.07362 0.00000 0.00000 0.00001 0.00001 2.07363 R28 2.91932 0.00000 0.00000 0.00000 0.00001 2.91932 R29 2.07976 0.00000 0.00000 0.00000 0.00000 2.07976 R30 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 R31 2.07493 0.00000 -0.00001 0.00000 -0.00001 2.07492 R32 2.07485 0.00000 0.00000 0.00001 0.00001 2.07485 A1 1.96793 0.00000 -0.00004 -0.00001 -0.00005 1.96789 A2 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A3 1.89669 0.00000 0.00000 0.00003 0.00003 1.89672 A4 1.91911 0.00000 0.00003 0.00000 0.00002 1.91913 A5 1.89782 0.00000 0.00001 0.00000 0.00002 1.89784 A6 1.86305 0.00000 0.00000 -0.00002 -0.00002 1.86304 A7 1.88546 0.00000 -0.00001 0.00001 0.00000 1.88546 A8 1.93501 0.00000 0.00000 0.00001 0.00002 1.93502 A9 1.89619 0.00000 -0.00003 -0.00001 -0.00004 1.89615 A10 1.96357 0.00000 0.00002 -0.00002 0.00000 1.96357 A11 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A12 1.86493 0.00000 0.00001 0.00000 0.00002 1.86494 A13 2.15472 0.00000 0.00000 -0.00001 -0.00001 2.15471 A14 2.45881 0.00000 -0.00001 0.00000 -0.00001 2.45880 A15 1.64907 0.00000 0.00000 0.00001 0.00001 1.64908 A16 1.93051 0.00000 0.00000 0.00001 0.00002 1.93053 A17 1.49252 0.00000 0.00000 -0.00001 -0.00001 1.49251 A18 2.00005 0.00000 0.00000 0.00000 0.00001 2.00006 A19 2.14817 0.00000 -0.00001 -0.00001 -0.00002 2.14815 A20 1.90303 0.00000 0.00001 0.00001 0.00002 1.90305 A21 1.96036 0.00000 -0.00001 -0.00001 -0.00002 1.96034 A22 1.89832 0.00000 0.00001 0.00000 0.00001 1.89833 A23 1.92492 0.00000 0.00002 0.00002 0.00004 1.92497 A24 1.95053 0.00000 0.00000 -0.00002 -0.00002 1.95051 A25 1.89302 0.00000 -0.00001 0.00000 -0.00002 1.89301 A26 1.92911 0.00000 -0.00002 0.00002 0.00000 1.92910 A27 1.86716 0.00000 0.00000 -0.00001 -0.00001 1.86715 A28 1.96444 0.00000 -0.00001 0.00004 0.00002 1.96446 A29 1.90776 0.00000 0.00002 0.00002 0.00004 1.90781 A30 1.90725 0.00000 0.00000 -0.00002 -0.00003 1.90722 A31 1.91809 0.00000 0.00000 -0.00003 -0.00002 1.91806 A32 1.90706 0.00000 0.00000 -0.00002 -0.00002 1.90703 A33 1.85606 0.00000 0.00000 0.00001 0.00001 1.85607 A34 1.49252 0.00000 0.00000 -0.00001 -0.00001 1.49251 A35 2.14817 0.00000 -0.00001 -0.00001 -0.00002 2.14815 A36 1.96036 0.00000 -0.00001 -0.00001 -0.00002 1.96034 A37 1.93051 0.00000 0.00000 0.00001 0.00002 1.93053 A38 2.00005 0.00000 0.00000 0.00000 0.00001 2.00006 A39 1.90303 0.00000 0.00001 0.00001 0.00002 1.90305 A40 1.64907 0.00000 0.00000 0.00001 0.00001 1.64908 A41 2.45881 0.00000 -0.00001 0.00000 -0.00001 2.45880 A42 2.15472 0.00000 0.00000 -0.00001 -0.00001 2.15471 A43 1.88546 0.00000 -0.00001 0.00001 0.00000 1.88546 A44 1.96357 0.00000 0.00002 -0.00002 0.00000 1.96357 A45 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A46 1.93501 0.00000 0.00000 0.00001 0.00002 1.93502 A47 1.89619 0.00000 -0.00003 -0.00001 -0.00004 1.89615 A48 1.86493 0.00000 0.00001 0.00000 0.00002 1.86494 A49 1.96793 0.00000 -0.00004 -0.00001 -0.00005 1.96789 A50 1.89669 0.00000 0.00000 0.00003 0.00003 1.89672 A51 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A52 1.89782 0.00000 0.00001 0.00000 0.00002 1.89784 A53 1.91911 0.00000 0.00003 0.00000 0.00002 1.91913 A54 1.86305 0.00000 0.00000 -0.00002 -0.00002 1.86304 A55 1.96444 0.00000 -0.00001 0.00004 0.00002 1.96446 A56 1.90725 0.00000 0.00000 -0.00002 -0.00003 1.90722 A57 1.90776 0.00000 0.00002 0.00002 0.00004 1.90781 A58 1.90706 0.00000 0.00000 -0.00002 -0.00002 1.90703 A59 1.91809 0.00000 0.00000 -0.00003 -0.00002 1.91806 A60 1.85606 0.00000 0.00000 0.00001 0.00001 1.85607 A61 1.89832 0.00000 0.00001 0.00000 0.00001 1.89833 A62 1.92492 0.00000 0.00002 0.00002 0.00004 1.92497 A63 1.95053 0.00000 0.00000 -0.00002 -0.00002 1.95051 A64 1.89302 0.00000 -0.00001 0.00000 -0.00002 1.89301 A65 1.92911 0.00000 -0.00002 0.00002 0.00000 1.92910 A66 1.86716 0.00000 0.00000 -0.00001 -0.00001 1.86715 D1 0.80451 0.00000 0.00009 0.00001 0.00009 0.80461 D2 2.96350 0.00000 0.00011 0.00000 0.00011 2.96360 D3 -1.27533 0.00000 0.00011 0.00001 0.00011 -1.27522 D4 2.95071 0.00000 0.00009 0.00000 0.00009 2.95080 D5 -1.17350 0.00000 0.00011 -0.00001 0.00010 -1.17339 D6 0.87086 0.00000 0.00011 0.00000 0.00011 0.87097 D7 -1.30081 0.00000 0.00009 -0.00001 0.00009 -1.30072 D8 0.85817 0.00000 0.00011 -0.00001 0.00010 0.85827 D9 2.90253 0.00000 0.00011 0.00000 0.00010 2.90264 D10 -1.02539 0.00000 -0.00008 0.00003 -0.00005 -1.02544 D11 3.12131 0.00000 -0.00009 0.00002 -0.00006 3.12125 D12 1.09667 0.00000 -0.00009 0.00001 -0.00008 1.09659 D13 3.11332 0.00000 -0.00007 0.00003 -0.00003 3.11329 D14 0.97683 0.00000 -0.00008 0.00003 -0.00005 0.97679 D15 -1.04781 0.00000 -0.00008 0.00002 -0.00006 -1.04787 D16 1.07929 0.00000 -0.00009 0.00005 -0.00003 1.07925 D17 -1.05720 0.00000 -0.00010 0.00005 -0.00005 -1.05725 D18 -3.08184 0.00000 -0.00010 0.00004 -0.00006 -3.08190 D19 -0.74649 0.00000 -0.00004 -0.00003 -0.00007 -0.74656 D20 2.11506 0.00000 -0.00010 -0.00005 -0.00015 2.11491 D21 -2.88811 0.00000 -0.00005 -0.00004 -0.00009 -2.88820 D22 -0.02656 0.00000 -0.00011 -0.00006 -0.00017 -0.02674 D23 1.31955 0.00000 -0.00008 -0.00003 -0.00011 1.31943 D24 -2.10209 0.00000 -0.00014 -0.00005 -0.00020 -2.10228 D25 0.80607 0.00000 -0.00003 0.00000 -0.00003 0.80604 D26 2.96576 0.00000 -0.00004 -0.00001 -0.00005 2.96570 D27 -1.35353 0.00000 -0.00005 -0.00003 -0.00008 -1.35360 D28 -2.15969 0.00000 0.00001 0.00002 0.00003 -2.15966 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96390 0.00000 -0.00001 -0.00001 -0.00002 1.96388 D31 -2.90817 0.00000 0.00005 0.00002 0.00007 -2.90810 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.90817 0.00000 -0.00005 -0.00002 -0.00007 2.90810 D35 -0.86467 0.00000 0.00004 0.00005 0.00008 -0.86458 D36 1.20929 0.00000 0.00004 0.00006 0.00010 1.20938 D37 -2.99925 0.00000 0.00006 0.00004 0.00010 -2.99915 D38 -2.58126 0.00000 0.00005 0.00005 0.00010 -2.58116 D39 -0.50731 0.00000 0.00005 0.00006 0.00011 -0.50719 D40 1.56734 0.00000 0.00007 0.00005 0.00011 1.56746 D41 1.34979 0.00000 0.00005 0.00007 0.00012 1.34991 D42 -2.85944 0.00000 0.00006 0.00008 0.00013 -2.85930 D43 -0.78479 0.00000 0.00007 0.00006 0.00014 -0.78465 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95013 0.00000 0.00000 -0.00001 -0.00001 -1.95014 D46 2.00323 0.00000 0.00000 0.00000 0.00000 2.00324 D47 1.95013 0.00000 0.00000 0.00001 0.00001 1.95014 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32982 0.00000 0.00000 0.00001 0.00001 -2.32981 D50 -2.00323 0.00000 0.00000 0.00000 0.00000 -2.00324 D51 2.32982 0.00000 0.00000 -0.00001 -0.00001 2.32981 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.03266 0.00000 0.00002 -0.00005 -0.00003 1.03262 D54 -3.11987 0.00000 0.00003 -0.00002 0.00002 -3.11985 D55 -1.08951 0.00000 0.00003 -0.00003 0.00000 -1.08951 D56 -1.06121 0.00000 -0.00001 -0.00008 -0.00008 -1.06129 D57 1.06945 0.00000 0.00001 -0.00004 -0.00003 1.06942 D58 3.09981 0.00000 0.00001 -0.00006 -0.00005 3.09976 D59 -3.10303 0.00000 0.00001 -0.00007 -0.00006 -3.10309 D60 -0.97237 0.00000 0.00003 -0.00004 -0.00001 -0.97238 D61 1.05799 0.00000 0.00002 -0.00005 -0.00003 1.05796 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.96576 0.00000 0.00004 0.00001 0.00005 -2.96570 D64 2.15969 0.00000 -0.00001 -0.00002 -0.00003 2.15966 D65 -0.80607 0.00000 0.00003 0.00000 0.00003 -0.80604 D66 -1.96390 0.00000 0.00001 0.00001 0.00002 -1.96388 D67 1.35353 0.00000 0.00005 0.00003 0.00008 1.35360 D68 2.58126 0.00000 -0.00005 -0.00005 -0.00010 2.58116 D69 0.50731 0.00000 -0.00005 -0.00006 -0.00011 0.50719 D70 -1.56734 0.00000 -0.00007 -0.00005 -0.00011 -1.56746 D71 0.86467 0.00000 -0.00004 -0.00005 -0.00008 0.86458 D72 -1.20929 0.00000 -0.00004 -0.00006 -0.00010 -1.20938 D73 2.99925 0.00000 -0.00006 -0.00004 -0.00010 2.99915 D74 -1.34979 0.00000 -0.00005 -0.00007 -0.00012 -1.34991 D75 2.85944 0.00000 -0.00006 -0.00008 -0.00013 2.85930 D76 0.78479 0.00000 -0.00007 -0.00006 -0.00014 0.78465 D77 -2.11506 0.00000 0.00010 0.00005 0.00015 -2.11491 D78 0.02656 0.00000 0.00011 0.00006 0.00017 0.02674 D79 2.10209 0.00000 0.00014 0.00005 0.00020 2.10228 D80 0.74649 0.00000 0.00004 0.00003 0.00007 0.74656 D81 2.88811 0.00000 0.00005 0.00004 0.00009 2.88820 D82 -1.31955 0.00000 0.00008 0.00003 0.00011 -1.31943 D83 -0.80451 0.00000 -0.00009 -0.00001 -0.00009 -0.80461 D84 1.30081 0.00000 -0.00009 0.00001 -0.00009 1.30072 D85 -2.95071 0.00000 -0.00009 0.00000 -0.00009 -2.95080 D86 -2.96350 0.00000 -0.00011 0.00000 -0.00011 -2.96360 D87 -0.85817 0.00000 -0.00011 0.00001 -0.00010 -0.85827 D88 1.17350 0.00000 -0.00011 0.00001 -0.00010 1.17339 D89 1.27533 0.00000 -0.00011 -0.00001 -0.00011 1.27522 D90 -2.90253 0.00000 -0.00011 0.00000 -0.00010 -2.90264 D91 -0.87086 0.00000 -0.00011 0.00000 -0.00011 -0.87097 D92 1.02539 0.00000 0.00008 -0.00003 0.00005 1.02544 D93 -1.09667 0.00000 0.00009 -0.00001 0.00008 -1.09659 D94 -3.12131 0.00000 0.00009 -0.00002 0.00006 -3.12125 D95 -1.07929 0.00000 0.00009 -0.00005 0.00003 -1.07925 D96 3.08184 0.00000 0.00010 -0.00004 0.00006 3.08190 D97 1.05720 0.00000 0.00010 -0.00005 0.00005 1.05725 D98 -3.11332 0.00000 0.00007 -0.00003 0.00003 -3.11329 D99 1.04781 0.00000 0.00008 -0.00002 0.00006 1.04787 D100 -0.97683 0.00000 0.00008 -0.00003 0.00005 -0.97679 D101 -1.03266 0.00000 -0.00002 0.00005 0.00003 -1.03262 D102 1.06121 0.00000 0.00001 0.00008 0.00008 1.06129 D103 3.10303 0.00000 -0.00001 0.00007 0.00006 3.10309 D104 1.08951 0.00000 -0.00003 0.00003 0.00000 1.08951 D105 -3.09981 0.00000 -0.00001 0.00006 0.00005 -3.09976 D106 -1.05799 0.00000 -0.00002 0.00005 0.00003 -1.05796 D107 3.11987 0.00000 -0.00003 0.00002 -0.00002 3.11985 D108 -1.06945 0.00000 -0.00001 0.00004 0.00003 -1.06942 D109 0.97237 0.00000 -0.00003 0.00004 0.00001 0.97238 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.112684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5522 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5431 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,30) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4914 -DE/DX = 0.0 ! ! R6 R(2,27) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,28) 1.1015 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5213 -DE/DX = 0.0 ! ! R9 R(3,12) 1.3452 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5831 -DE/DX = 0.0 ! ! R12 R(4,26) 1.1012 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5448 -DE/DX = 0.0 ! ! R14 R(5,9) 1.098 -DE/DX = 0.0 ! ! R15 R(5,10) 1.098 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0975 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1006 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5213 -DE/DX = 0.0 ! ! R19 R(11,16) 1.5343 -DE/DX = 0.0 ! ! R20 R(11,25) 1.1012 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4914 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5522 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0971 -DE/DX = 0.0 ! ! R24 R(13,24) 1.1015 -DE/DX = 0.0 ! ! R25 R(14,15) 1.5431 -DE/DX = 0.0 ! ! R26 R(14,21) 1.099 -DE/DX = 0.0 ! ! R27 R(14,22) 1.0973 -DE/DX = 0.0 ! ! R28 R(15,16) 1.5448 -DE/DX = 0.0 ! ! R29 R(15,19) 1.1006 -DE/DX = 0.0 ! ! R30 R(15,20) 1.0975 -DE/DX = 0.0 ! ! R31 R(16,17) 1.098 -DE/DX = 0.0 ! ! R32 R(16,18) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7543 -DE/DX = 0.0 ! ! A2 A(2,1,29) 109.7807 -DE/DX = 0.0 ! ! A3 A(2,1,30) 108.6724 -DE/DX = 0.0 ! ! A4 A(6,1,29) 109.9569 -DE/DX = 0.0 ! ! A5 A(6,1,30) 108.7371 -DE/DX = 0.0 ! ! A6 A(29,1,30) 106.7451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0291 -DE/DX = 0.0 ! ! A8 A(1,2,27) 110.8676 -DE/DX = 0.0 ! ! A9 A(1,2,28) 108.6437 -DE/DX = 0.0 ! ! A10 A(3,2,27) 112.5045 -DE/DX = 0.0 ! ! A11 A(3,2,28) 109.8865 -DE/DX = 0.0 ! ! A12 A(27,2,28) 106.8524 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4562 -DE/DX = 0.0 ! ! A14 A(2,3,12) 140.8793 -DE/DX = 0.0 ! ! A15 A(4,3,12) 94.4848 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6102 -DE/DX = 0.0 ! ! A17 A(3,4,11) 85.5152 -DE/DX = 0.0 ! ! A18 A(3,4,26) 114.5946 -DE/DX = 0.0 ! ! A19 A(5,4,11) 123.081 -DE/DX = 0.0 ! ! A20 A(5,4,26) 109.0354 -DE/DX = 0.0 ! ! A21 A(11,4,26) 112.3203 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.7656 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.29 -DE/DX = 0.0 ! ! A24 A(4,5,10) 111.7571 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.4622 -DE/DX = 0.0 ! ! A26 A(6,5,10) 110.5297 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.9806 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.5542 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.3069 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.2771 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.8983 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.2662 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.3447 -DE/DX = 0.0 ! ! A34 A(4,11,12) 85.5152 -DE/DX = 0.0 ! ! A35 A(4,11,16) 123.081 -DE/DX = 0.0 ! ! A36 A(4,11,25) 112.3203 -DE/DX = 0.0 ! ! A37 A(12,11,16) 110.6102 -DE/DX = 0.0 ! ! A38 A(12,11,25) 114.5946 -DE/DX = 0.0 ! ! A39 A(16,11,25) 109.0354 -DE/DX = 0.0 ! ! A40 A(3,12,11) 94.4848 -DE/DX = 0.0 ! ! A41 A(3,12,13) 140.8793 -DE/DX = 0.0 ! ! A42 A(11,12,13) 123.4562 -DE/DX = 0.0 ! ! A43 A(12,13,14) 108.0291 -DE/DX = 0.0 ! ! A44 A(12,13,23) 112.5045 -DE/DX = 0.0 ! ! A45 A(12,13,24) 109.8865 -DE/DX = 0.0 ! ! A46 A(14,13,23) 110.8676 -DE/DX = 0.0 ! ! A47 A(14,13,24) 108.6437 -DE/DX = 0.0 ! ! A48 A(23,13,24) 106.8524 -DE/DX = 0.0 ! ! A49 A(13,14,15) 112.7543 -DE/DX = 0.0 ! ! A50 A(13,14,21) 108.6724 -DE/DX = 0.0 ! ! A51 A(13,14,22) 109.7807 -DE/DX = 0.0 ! ! A52 A(15,14,21) 108.7371 -DE/DX = 0.0 ! ! A53 A(15,14,22) 109.9569 -DE/DX = 0.0 ! ! A54 A(21,14,22) 106.7451 -DE/DX = 0.0 ! ! A55 A(14,15,16) 112.5542 -DE/DX = 0.0 ! ! A56 A(14,15,19) 109.2771 -DE/DX = 0.0 ! ! A57 A(14,15,20) 109.3069 -DE/DX = 0.0 ! ! A58 A(16,15,19) 109.2662 -DE/DX = 0.0 ! ! A59 A(16,15,20) 109.8983 -DE/DX = 0.0 ! ! A60 A(19,15,20) 106.3447 -DE/DX = 0.0 ! ! A61 A(11,16,15) 108.7656 -DE/DX = 0.0 ! ! A62 A(11,16,17) 110.29 -DE/DX = 0.0 ! ! A63 A(11,16,18) 111.7571 -DE/DX = 0.0 ! ! A64 A(15,16,17) 108.4622 -DE/DX = 0.0 ! ! A65 A(15,16,18) 110.5297 -DE/DX = 0.0 ! ! A66 A(17,16,18) 106.9806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 46.0951 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 169.7958 -DE/DX = 0.0 ! ! D3 D(6,1,2,28) -73.0712 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) 169.063 -DE/DX = 0.0 ! ! D5 D(29,1,2,27) -67.2363 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) 49.8967 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -74.5309 -DE/DX = 0.0 ! ! D8 D(30,1,2,27) 49.1698 -DE/DX = 0.0 ! ! D9 D(30,1,2,28) 166.3028 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -58.7503 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.838 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 62.8347 -DE/DX = 0.0 ! ! D13 D(29,1,6,5) 178.3801 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) 55.9685 -DE/DX = 0.0 ! ! D15 D(29,1,6,8) -60.0348 -DE/DX = 0.0 ! ! D16 D(30,1,6,5) 61.8387 -DE/DX = 0.0 ! ! D17 D(30,1,6,7) -60.573 -DE/DX = 0.0 ! ! D18 D(30,1,6,8) -176.5763 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -42.7706 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 121.184 -DE/DX = 0.0 ! ! D21 D(27,2,3,4) -165.4767 -DE/DX = 0.0 ! ! D22 D(27,2,3,12) -1.5221 -DE/DX = 0.0 ! ! D23 D(28,2,3,4) 75.6046 -DE/DX = 0.0 ! ! D24 D(28,2,3,12) -120.4407 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 46.1843 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 169.9254 -DE/DX = 0.0 ! ! D27 D(2,3,4,26) -77.5513 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) -123.7411 -DE/DX = 0.0 ! ! D29 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D30 D(12,3,4,26) 112.5233 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -166.6259 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(4,3,12,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,3,12,13) 166.6259 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -49.5419 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 69.2871 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) -171.8442 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -147.8954 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) -29.0665 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 89.8022 -DE/DX = 0.0 ! ! D41 D(26,4,5,6) 77.3374 -DE/DX = 0.0 ! ! D42 D(26,4,5,9) -163.8337 -DE/DX = 0.0 ! ! D43 D(26,4,5,10) -44.965 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,11,16) -111.7344 -DE/DX = 0.0 ! ! D46 D(3,4,11,25) 114.7769 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) 111.7344 -DE/DX = 0.0 ! ! D48 D(5,4,11,16) 0.0 -DE/DX = 0.0 ! ! D49 D(5,4,11,25) -133.4888 -DE/DX = 0.0 ! ! D50 D(26,4,11,12) -114.7769 -DE/DX = 0.0 ! ! D51 D(26,4,11,16) 133.4888 -DE/DX = 0.0 ! ! D52 D(26,4,11,25) 0.0 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 59.1669 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -178.7553 -DE/DX = 0.0 ! ! D55 D(4,5,6,8) -62.4243 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) -60.8029 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 61.2749 -DE/DX = 0.0 ! ! D58 D(9,5,6,8) 177.6058 -DE/DX = 0.0 ! ! D59 D(10,5,6,1) -177.7905 -DE/DX = 0.0 ! ! D60 D(10,5,6,7) -55.7127 -DE/DX = 0.0 ! ! D61 D(10,5,6,8) 60.6183 -DE/DX = 0.0 ! ! D62 D(4,11,12,3) 0.0 -DE/DX = 0.0 ! ! D63 D(4,11,12,13) -169.9254 -DE/DX = 0.0 ! ! D64 D(16,11,12,3) 123.7411 -DE/DX = 0.0 ! ! D65 D(16,11,12,13) -46.1843 -DE/DX = 0.0 ! ! D66 D(25,11,12,3) -112.5233 -DE/DX = 0.0 ! ! D67 D(25,11,12,13) 77.5513 -DE/DX = 0.0 ! ! D68 D(4,11,16,15) 147.8954 -DE/DX = 0.0 ! ! D69 D(4,11,16,17) 29.0665 -DE/DX = 0.0 ! ! D70 D(4,11,16,18) -89.8022 -DE/DX = 0.0 ! ! D71 D(12,11,16,15) 49.5419 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) -69.2871 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) 171.8442 -DE/DX = 0.0 ! ! D74 D(25,11,16,15) -77.3374 -DE/DX = 0.0 ! ! D75 D(25,11,16,17) 163.8337 -DE/DX = 0.0 ! ! D76 D(25,11,16,18) 44.965 -DE/DX = 0.0 ! ! D77 D(3,12,13,14) -121.184 -DE/DX = 0.0 ! ! D78 D(3,12,13,23) 1.5221 -DE/DX = 0.0 ! ! D79 D(3,12,13,24) 120.4407 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) 42.7706 -DE/DX = 0.0 ! ! D81 D(11,12,13,23) 165.4767 -DE/DX = 0.0 ! ! D82 D(11,12,13,24) -75.6046 -DE/DX = 0.0 ! ! D83 D(12,13,14,15) -46.0951 -DE/DX = 0.0 ! ! D84 D(12,13,14,21) 74.5309 -DE/DX = 0.0 ! ! D85 D(12,13,14,22) -169.063 -DE/DX = 0.0 ! ! D86 D(23,13,14,15) -169.7958 -DE/DX = 0.0 ! ! D87 D(23,13,14,21) -49.1698 -DE/DX = 0.0 ! ! D88 D(23,13,14,22) 67.2363 -DE/DX = 0.0 ! ! D89 D(24,13,14,15) 73.0712 -DE/DX = 0.0 ! ! D90 D(24,13,14,21) -166.3028 -DE/DX = 0.0 ! ! D91 D(24,13,14,22) -49.8967 -DE/DX = 0.0 ! ! D92 D(13,14,15,16) 58.7503 -DE/DX = 0.0 ! ! D93 D(13,14,15,19) -62.8347 -DE/DX = 0.0 ! ! D94 D(13,14,15,20) -178.838 -DE/DX = 0.0 ! ! D95 D(21,14,15,16) -61.8387 -DE/DX = 0.0 ! ! D96 D(21,14,15,19) 176.5763 -DE/DX = 0.0 ! ! D97 D(21,14,15,20) 60.573 -DE/DX = 0.0 ! ! D98 D(22,14,15,16) -178.3801 -DE/DX = 0.0 ! ! D99 D(22,14,15,19) 60.0348 -DE/DX = 0.0 ! ! D100 D(22,14,15,20) -55.9685 -DE/DX = 0.0 ! ! D101 D(14,15,16,11) -59.1669 -DE/DX = 0.0 ! ! D102 D(14,15,16,17) 60.8029 -DE/DX = 0.0 ! ! D103 D(14,15,16,18) 177.7905 -DE/DX = 0.0 ! ! D104 D(19,15,16,11) 62.4243 -DE/DX = 0.0 ! ! D105 D(19,15,16,17) -177.6058 -DE/DX = 0.0 ! ! D106 D(19,15,16,18) -60.6183 -DE/DX = 0.0 ! ! D107 D(20,15,16,11) 178.7553 -DE/DX = 0.0 ! ! D108 D(20,15,16,17) -61.2749 -DE/DX = 0.0 ! ! D109 D(20,15,16,18) 55.7127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187734 -0.423526 0.097986 2 6 0 -0.126923 0.059520 1.571829 3 6 0 1.307409 0.140876 1.972091 4 6 0 2.338537 -0.919957 1.617558 5 6 0 2.220425 -1.315399 0.139796 6 6 0 0.740179 -1.625932 -0.174783 7 1 0 0.637600 -1.932885 -1.223521 8 1 0 0.412010 -2.483206 0.432356 9 1 0 2.546205 -0.487133 -0.503208 10 1 0 2.854779 -2.178163 -0.102591 11 6 0 3.407669 0.118341 2.151404 12 6 0 2.215867 1.023133 2.425708 13 6 0 2.344335 2.459507 2.805793 14 6 0 3.438249 3.097882 1.908534 15 6 0 4.709168 2.228590 1.807037 16 6 0 4.420729 0.821448 1.238466 17 1 0 4.008450 0.932940 0.226929 18 1 0 5.351148 0.246210 1.143911 19 1 0 5.163273 2.131028 2.804785 20 1 0 5.449782 2.740512 1.179327 21 1 0 3.026625 3.240588 0.899533 22 1 0 3.695551 4.094489 2.288882 23 1 0 1.396567 3.004538 2.714146 24 1 0 2.659647 2.541910 3.858009 25 1 0 3.926611 -0.242084 3.053268 26 1 0 2.292606 -1.828964 2.237366 27 1 0 -0.651227 1.015802 1.691629 28 1 0 -0.651517 -0.673759 2.204658 29 1 0 -1.221285 -0.680544 -0.166223 30 1 0 0.109296 0.407396 -0.557165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552174 0.000000 3 C 2.462980 1.491355 0.000000 4 C 2.989580 2.653292 1.521277 0.000000 5 C 2.568349 3.074275 2.512298 1.534310 0.000000 6 C 1.543116 2.577454 2.837680 2.503125 1.544836 7 H 2.169267 3.516838 3.867953 3.462793 2.178360 8 H 2.171124 2.838011 3.171487 2.749538 2.172494 9 H 2.799982 3.427860 2.838330 2.174423 1.098003 10 H 3.517935 4.086742 3.475140 2.192830 1.097961 11 C 4.175772 3.582278 2.108021 1.583066 2.740753 12 C 3.645327 2.673261 1.345155 2.108021 3.270191 13 C 4.696325 3.659197 2.673261 3.582278 4.623074 14 C 5.368999 4.696325 3.645327 4.175772 4.908012 15 C 5.825308 5.305465 3.994716 3.945775 4.640408 16 C 4.908012 4.623074 3.270191 2.740753 3.257995 17 H 4.411869 4.435418 3.311884 2.855817 2.873962 18 H 5.676418 5.497930 4.129020 3.264983 3.639822 19 H 6.518112 5.813562 4.418345 4.324020 5.257412 20 H 6.554542 6.200114 4.954375 4.823995 5.287701 21 H 4.939668 4.529464 3.703283 4.277752 4.688729 22 H 6.347628 5.604146 4.629756 5.238018 6.005119 23 H 4.594118 3.506999 2.959587 4.182280 5.095868 24 H 5.571280 4.376511 3.339191 4.136092 5.375580 25 H 5.068969 4.326288 2.859339 2.245608 3.542795 26 H 3.564307 3.140610 2.218389 1.101165 2.160731 27 H 2.196859 1.097143 2.163426 3.562491 4.011118 28 H 2.171584 1.101530 2.134270 3.057077 3.594914 29 H 1.097312 2.183151 3.411951 3.988925 3.513126 30 H 1.099037 2.170123 2.811342 3.385381 2.812587 6 7 8 9 10 6 C 0.000000 7 H 1.097539 0.000000 8 H 1.100560 1.759452 0.000000 9 H 2.160197 2.500363 3.068285 0.000000 10 H 2.186710 2.496502 2.519194 1.765020 0.000000 11 C 3.945775 4.823995 4.324020 2.855817 3.264983 12 C 3.994716 4.954375 4.418345 3.311884 4.129020 13 C 5.305465 6.200114 5.813562 4.435418 5.497930 14 C 5.825308 6.554542 6.518112 4.411869 5.676418 15 C 5.876888 6.563521 6.523521 4.170227 5.148292 16 C 4.640408 5.287701 5.257412 2.873962 3.639822 17 H 4.170227 4.656112 4.964538 2.165149 3.334442 18 H 5.148292 5.707077 5.687804 3.334442 3.696379 19 H 6.523521 7.295502 7.035203 4.964538 5.687804 20 H 6.563521 7.125406 7.295502 4.656112 5.707077 21 H 5.483157 6.081087 6.310015 4.011782 5.513316 22 H 6.893989 7.616907 7.582507 5.487078 6.765516 23 H 5.497090 6.360769 6.024222 4.885161 6.076247 24 H 6.108901 7.066428 6.483731 5.311138 6.164699 25 H 4.742225 5.653965 4.923843 3.822838 3.854436 26 H 2.875711 3.837653 2.687515 3.061955 2.431744 27 H 3.521117 4.342111 3.867726 4.159290 5.070771 28 H 2.916366 3.872935 2.747043 4.194376 4.458783 29 H 2.177424 2.478243 2.505103 3.787472 4.342949 30 H 2.163019 2.489990 3.070240 2.596462 3.798609 11 12 13 14 15 11 C 0.000000 12 C 1.521277 0.000000 13 C 2.653292 1.491355 0.000000 14 C 2.989580 2.462980 1.552174 0.000000 15 C 2.503125 2.837680 2.577454 1.543116 0.000000 16 C 1.534310 2.512298 3.074275 2.568349 1.544836 17 H 2.174423 2.838330 3.427860 2.799982 2.160197 18 H 2.192830 3.475140 4.086742 3.517935 2.186710 19 H 2.749538 3.171487 2.838011 2.171124 1.100560 20 H 3.462793 3.867953 3.516838 2.169267 1.097539 21 H 3.385381 2.811342 2.170123 1.099037 2.163019 22 H 3.988925 3.411951 2.183151 1.097312 2.177424 23 H 3.562491 2.163426 1.097143 2.196859 3.521117 24 H 3.057077 2.134270 1.101530 2.171584 2.916366 25 H 1.101165 2.218389 3.140610 3.564307 2.875711 26 H 2.245608 2.859339 4.326288 5.068969 4.742225 27 H 4.182280 2.959587 3.506999 4.594118 5.497090 28 H 4.136092 3.339191 4.376511 5.571280 6.108901 29 H 5.238018 4.629756 5.604146 6.347628 6.893989 30 H 4.277752 3.703283 4.529464 4.939668 5.483157 16 17 18 19 20 16 C 0.000000 17 H 1.098003 0.000000 18 H 1.097961 1.765020 0.000000 19 H 2.172494 3.068285 2.519194 0.000000 20 H 2.178360 2.500363 2.496502 1.759452 0.000000 21 H 2.812587 2.596462 3.798609 3.070240 2.489990 22 H 3.513126 3.787472 4.342949 2.505103 2.478243 23 H 4.011118 4.159290 5.070771 3.867726 4.342111 24 H 3.594914 4.194376 4.458783 2.747043 3.872935 25 H 2.160731 3.061955 2.431744 2.687515 3.837653 26 H 3.542795 3.822838 3.854436 4.923843 5.653965 27 H 5.095868 4.885161 6.076247 6.024222 6.360769 28 H 5.375580 5.311138 6.164699 6.483731 7.066428 29 H 6.005119 5.487078 6.765516 7.582507 7.616907 30 H 4.688729 4.011782 5.513316 6.310015 6.081087 21 22 23 24 25 21 H 0.000000 22 H 1.762640 0.000000 23 H 2.450638 2.579568 0.000000 24 H 3.061928 2.438392 1.765734 0.000000 25 H 4.192559 4.409482 4.129973 3.162820 0.000000 26 H 5.294237 6.087545 4.938921 4.676082 2.419475 27 H 4.370776 5.359991 3.032173 4.240766 4.938921 28 H 5.527585 6.452928 4.240766 4.902846 4.676082 29 H 5.878423 7.280368 5.359991 6.452928 6.087545 30 H 4.319694 5.878423 4.370776 5.527585 5.294237 26 27 28 29 30 26 H 0.000000 27 H 4.129973 0.000000 28 H 3.162820 1.765734 0.000000 29 H 4.409482 2.579568 2.438392 0.000000 30 H 4.192559 2.450638 3.061928 1.762640 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792041 0.806081 2.684500 2 6 0 1.556873 -0.239586 1.829599 3 6 0 0.692355 -0.611135 0.672578 4 6 0 -0.801759 -0.871436 0.791533 5 6 0 -1.475720 0.223341 1.628997 6 6 0 -0.677480 0.409565 2.938444 7 1 0 -1.157020 1.174376 3.562703 8 1 0 -0.706535 -0.525831 3.517601 9 1 0 -1.474476 1.175723 1.082574 10 1 0 -2.523880 -0.019216 1.848189 11 6 0 -0.801759 -0.871436 -0.791533 12 6 0 0.692355 -0.611135 -0.672578 13 6 0 1.556873 -0.239586 -1.829599 14 6 0 0.792041 0.806081 -2.684500 15 6 0 -0.677480 0.409565 -2.938444 16 6 0 -1.475720 0.223341 -1.628997 17 1 0 -1.474476 1.175723 -1.082574 18 1 0 -2.523880 -0.019216 -1.848189 19 1 0 -0.706535 -0.525831 -3.517601 20 1 0 -1.157020 1.174376 -3.562703 21 1 0 0.811573 1.771607 -2.159847 22 1 0 1.310282 0.955035 -3.640184 23 1 0 2.533150 0.150690 -1.516086 24 1 0 1.752633 -1.127494 -2.451423 25 1 0 -1.063589 -1.855872 -1.209738 26 1 0 -1.063589 -1.855872 1.209738 27 1 0 2.533150 0.150690 1.516086 28 1 0 1.752633 -1.127494 2.451423 29 1 0 1.310282 0.955035 3.640184 30 1 0 0.811573 1.771607 2.159847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7813245 0.6840238 0.5767566 ********************************************************************** 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') 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') 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Alpha occ. eigenvalues -- -10.18051 -10.18051 -10.17928 -10.17928 -10.17687 Alpha occ. eigenvalues -- -10.17687 -10.17564 -10.17550 -10.17338 -10.17337 Alpha occ. eigenvalues -- -10.16995 -10.16915 -0.86416 -0.80505 -0.77212 Alpha occ. eigenvalues -- -0.74482 -0.72544 -0.67527 -0.63306 -0.61506 Alpha occ. eigenvalues -- -0.57100 -0.55545 -0.55388 -0.48489 -0.47667 Alpha occ. eigenvalues -- -0.45535 -0.43780 -0.43387 -0.42148 -0.41591 Alpha occ. eigenvalues -- -0.40294 -0.40269 -0.37336 -0.36999 -0.36079 Alpha occ. eigenvalues -- -0.34203 -0.34110 -0.33975 -0.32854 -0.31781 Alpha occ. eigenvalues -- -0.30903 -0.30269 -0.27822 -0.26229 -0.21475 Alpha virt. eigenvalues -- 0.03260 0.09363 0.10706 0.10916 0.11847 Alpha virt. eigenvalues -- 0.13953 0.13971 0.14952 0.15361 0.16146 Alpha virt. eigenvalues -- 0.16892 0.16984 0.17020 0.17975 0.18175 Alpha virt. eigenvalues -- 0.18534 0.18817 0.20284 0.20520 0.22355 Alpha virt. eigenvalues -- 0.22682 0.23269 0.24397 0.25441 0.25584 Alpha virt. eigenvalues -- 0.27472 0.27556 0.28535 0.28831 0.32392 Alpha virt. eigenvalues -- 0.34053 0.40979 0.47658 0.49882 0.50466 Alpha virt. eigenvalues -- 0.53101 0.53690 0.54518 0.54760 0.55542 Alpha virt. eigenvalues -- 0.56639 0.58534 0.58611 0.61848 0.62537 Alpha virt. eigenvalues -- 0.63525 0.64624 0.64776 0.66189 0.66195 Alpha virt. eigenvalues -- 0.69519 0.69772 0.72649 0.74940 0.76247 Alpha virt. eigenvalues -- 0.77358 0.79777 0.80775 0.80862 0.81108 Alpha virt. eigenvalues -- 0.82955 0.83865 0.84537 0.86856 0.87145 Alpha virt. eigenvalues -- 0.87162 0.87497 0.88988 0.89557 0.90658 Alpha virt. eigenvalues -- 0.90753 0.91334 0.92544 0.93905 0.94140 Alpha virt. eigenvalues -- 0.95414 0.95458 0.96052 0.97307 1.02386 Alpha virt. eigenvalues -- 1.02979 1.05058 1.05781 1.08010 1.10720 Alpha virt. eigenvalues -- 1.16309 1.17577 1.21105 1.25848 1.26322 Alpha virt. eigenvalues -- 1.27491 1.35038 1.38748 1.41408 1.48176 Alpha virt. eigenvalues -- 1.51659 1.53299 1.57581 1.58629 1.62326 Alpha virt. eigenvalues -- 1.64192 1.66896 1.67462 1.68613 1.68993 Alpha virt. eigenvalues -- 1.74330 1.74858 1.80122 1.80735 1.83841 Alpha virt. eigenvalues -- 1.87104 1.88235 1.88501 1.90995 1.93543 Alpha virt. eigenvalues -- 1.95885 1.97928 1.99871 1.99968 2.00415 Alpha virt. eigenvalues -- 2.01702 2.04290 2.06491 2.07256 2.09145 Alpha virt. eigenvalues -- 2.10557 2.13927 2.14248 2.17331 2.19136 Alpha virt. eigenvalues -- 2.23526 2.27752 2.28107 2.32493 2.32815 Alpha virt. eigenvalues -- 2.35699 2.36366 2.36677 2.38928 2.39797 Alpha virt. eigenvalues -- 2.40414 2.42197 2.47490 2.49575 2.55466 Alpha virt. eigenvalues -- 2.56394 2.57655 2.61062 2.61097 2.64014 Alpha virt. eigenvalues -- 2.66906 2.70139 2.71358 2.74458 2.76424 Alpha virt. eigenvalues -- 2.82791 2.88915 3.04941 3.24569 4.09087 Alpha virt. eigenvalues -- 4.16158 4.20554 4.22576 4.31284 4.43877 Alpha virt. eigenvalues -- 4.46614 4.53552 4.55264 4.58193 4.68601 Alpha virt. eigenvalues -- 4.92123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019574 0.361043 -0.037960 -0.014173 -0.039987 0.386821 2 C 0.361043 5.178819 0.367516 -0.093836 -0.007233 -0.043220 3 C -0.037960 0.367516 4.857166 0.312173 -0.030985 -0.020895 4 C -0.014173 -0.093836 0.312173 5.175075 0.353546 -0.037230 5 C -0.039987 -0.007233 -0.030985 0.353546 5.042677 0.370369 6 C 0.386821 -0.043220 -0.020895 -0.037230 0.370369 5.022963 7 H -0.032867 0.004357 0.000451 0.004343 -0.032044 0.367971 8 H -0.043444 -0.001778 -0.002331 -0.003605 -0.041632 0.369361 9 H -0.005882 0.000150 0.000476 -0.041870 0.365828 -0.040691 10 H 0.004480 -0.000168 0.004578 -0.027776 0.358983 -0.034573 11 C -0.000101 0.023644 -0.037294 0.241521 -0.010858 0.003276 12 C 0.001451 -0.092808 0.682782 -0.037294 -0.012935 0.000489 13 C 0.000082 -0.008808 -0.092808 0.023644 -0.000432 0.000022 14 C 0.000013 0.000082 0.001451 -0.000101 0.000058 0.000003 15 C 0.000003 0.000022 0.000489 0.003276 0.000341 -0.000004 16 C 0.000058 -0.000432 -0.012935 -0.010858 -0.004310 0.000341 17 H -0.000033 -0.000173 0.001995 -0.006166 -0.000267 -0.000240 18 H -0.000001 0.000015 0.000491 -0.001348 0.000001 -0.000006 19 H 0.000000 -0.000002 -0.000148 0.000050 -0.000009 0.000000 20 H 0.000000 0.000000 -0.000015 -0.000121 0.000003 0.000000 21 H -0.000012 -0.000038 0.000714 -0.000036 -0.000047 -0.000002 22 H 0.000000 -0.000001 -0.000067 0.000012 -0.000001 0.000000 23 H -0.000023 0.002199 -0.001512 -0.000468 0.000014 0.000000 24 H -0.000005 -0.000043 0.001943 -0.000433 -0.000012 -0.000001 25 H -0.000015 -0.000771 -0.007410 -0.021521 0.001101 -0.000131 26 H -0.000330 0.002048 -0.025572 0.333039 -0.049819 -0.004195 27 H -0.030846 0.352901 -0.026231 0.005251 -0.000190 0.004288 28 H -0.041493 0.358130 -0.034164 -0.001782 -0.000130 -0.004781 29 H 0.364508 -0.032791 0.004476 0.000224 0.004581 -0.033405 30 H 0.368653 -0.037115 -0.001943 -0.000857 -0.004553 -0.042034 7 8 9 10 11 12 1 C -0.032867 -0.043444 -0.005882 0.004480 -0.000101 0.001451 2 C 0.004357 -0.001778 0.000150 -0.000168 0.023644 -0.092808 3 C 0.000451 -0.002331 0.000476 0.004578 -0.037294 0.682782 4 C 0.004343 -0.003605 -0.041870 -0.027776 0.241521 -0.037294 5 C -0.032044 -0.041632 0.365828 0.358983 -0.010858 -0.012935 6 C 0.367971 0.369361 -0.040691 -0.034573 0.003276 0.000489 7 H 0.607428 -0.037662 -0.003647 -0.002452 -0.000121 -0.000015 8 H -0.037662 0.617467 0.005930 -0.003154 0.000050 -0.000148 9 H -0.003647 0.005930 0.610358 -0.036280 -0.006166 0.001995 10 H -0.002452 -0.003154 -0.036280 0.615079 -0.001348 0.000491 11 C -0.000121 0.000050 -0.006166 -0.001348 5.175075 0.312173 12 C -0.000015 -0.000148 0.001995 0.000491 0.312173 4.857166 13 C 0.000000 -0.000002 -0.000173 0.000015 -0.093836 0.367516 14 C 0.000000 0.000000 -0.000033 -0.000001 -0.014173 -0.037960 15 C 0.000000 0.000000 -0.000240 -0.000006 -0.037230 -0.020895 16 C 0.000003 -0.000009 -0.000267 0.000001 0.353546 -0.030985 17 H 0.000011 0.000004 0.007252 0.000235 -0.041870 0.000476 18 H 0.000000 0.000000 0.000235 -0.000038 -0.027776 0.004578 19 H 0.000000 0.000000 0.000004 0.000000 -0.003605 -0.002331 20 H 0.000000 0.000000 0.000011 0.000000 0.004343 0.000451 21 H 0.000000 0.000000 0.000077 0.000000 -0.000857 -0.001943 22 H 0.000000 0.000000 0.000000 0.000000 0.000224 0.004476 23 H 0.000000 0.000000 0.000002 0.000000 0.005251 -0.026231 24 H 0.000000 0.000000 0.000004 0.000000 -0.001782 -0.034164 25 H 0.000001 0.000005 0.000143 0.000231 0.333039 -0.025572 26 H -0.000148 0.004707 0.006420 -0.005298 -0.021521 -0.007410 27 H -0.000133 -0.000032 -0.000023 0.000012 -0.000468 -0.001512 28 H -0.000091 0.004542 0.000124 0.000014 -0.000433 0.001943 29 H -0.002841 -0.003242 0.000035 -0.000141 0.000012 -0.000067 30 H -0.003950 0.006081 0.005722 0.000036 -0.000036 0.000714 13 14 15 16 17 18 1 C 0.000082 0.000013 0.000003 0.000058 -0.000033 -0.000001 2 C -0.008808 0.000082 0.000022 -0.000432 -0.000173 0.000015 3 C -0.092808 0.001451 0.000489 -0.012935 0.001995 0.000491 4 C 0.023644 -0.000101 0.003276 -0.010858 -0.006166 -0.001348 5 C -0.000432 0.000058 0.000341 -0.004310 -0.000267 0.000001 6 C 0.000022 0.000003 -0.000004 0.000341 -0.000240 -0.000006 7 H 0.000000 0.000000 0.000000 0.000003 0.000011 0.000000 8 H -0.000002 0.000000 0.000000 -0.000009 0.000004 0.000000 9 H -0.000173 -0.000033 -0.000240 -0.000267 0.007252 0.000235 10 H 0.000015 -0.000001 -0.000006 0.000001 0.000235 -0.000038 11 C -0.093836 -0.014173 -0.037230 0.353546 -0.041870 -0.027776 12 C 0.367516 -0.037960 -0.020895 -0.030985 0.000476 0.004578 13 C 5.178819 0.361043 -0.043220 -0.007233 0.000150 -0.000168 14 C 0.361043 5.019574 0.386821 -0.039987 -0.005882 0.004480 15 C -0.043220 0.386821 5.022963 0.370369 -0.040691 -0.034573 16 C -0.007233 -0.039987 0.370369 5.042677 0.365828 0.358983 17 H 0.000150 -0.005882 -0.040691 0.365828 0.610358 -0.036280 18 H -0.000168 0.004480 -0.034573 0.358983 -0.036280 0.615079 19 H -0.001778 -0.043444 0.369361 -0.041632 0.005930 -0.003154 20 H 0.004357 -0.032867 0.367971 -0.032044 -0.003647 -0.002452 21 H -0.037115 0.368653 -0.042034 -0.004553 0.005722 0.000036 22 H -0.032791 0.364508 -0.033405 0.004581 0.000035 -0.000141 23 H 0.352901 -0.030846 0.004288 -0.000190 -0.000023 0.000012 24 H 0.358130 -0.041493 -0.004781 -0.000130 0.000124 0.000014 25 H 0.002048 -0.000330 -0.004195 -0.049819 0.006420 -0.005298 26 H -0.000771 -0.000015 -0.000131 0.001101 0.000143 0.000231 27 H 0.002199 -0.000023 0.000000 0.000014 0.000002 0.000000 28 H -0.000043 -0.000005 -0.000001 -0.000012 0.000004 0.000000 29 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 30 H -0.000038 -0.000012 -0.000002 -0.000047 0.000077 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000012 0.000000 -0.000023 -0.000005 2 C -0.000002 0.000000 -0.000038 -0.000001 0.002199 -0.000043 3 C -0.000148 -0.000015 0.000714 -0.000067 -0.001512 0.001943 4 C 0.000050 -0.000121 -0.000036 0.000012 -0.000468 -0.000433 5 C -0.000009 0.000003 -0.000047 -0.000001 0.000014 -0.000012 6 C 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000004 0.000011 0.000077 0.000000 0.000002 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.003605 0.004343 -0.000857 0.000224 0.005251 -0.001782 12 C -0.002331 0.000451 -0.001943 0.004476 -0.026231 -0.034164 13 C -0.001778 0.004357 -0.037115 -0.032791 0.352901 0.358130 14 C -0.043444 -0.032867 0.368653 0.364508 -0.030846 -0.041493 15 C 0.369361 0.367971 -0.042034 -0.033405 0.004288 -0.004781 16 C -0.041632 -0.032044 -0.004553 0.004581 -0.000190 -0.000130 17 H 0.005930 -0.003647 0.005722 0.000035 -0.000023 0.000124 18 H -0.003154 -0.002452 0.000036 -0.000141 0.000012 0.000014 19 H 0.617467 -0.037662 0.006081 -0.003242 -0.000032 0.004542 20 H -0.037662 0.607428 -0.003950 -0.002841 -0.000133 -0.000091 21 H 0.006081 -0.003950 0.611117 -0.036123 -0.005166 0.006063 22 H -0.003242 -0.002841 -0.036123 0.609869 -0.000852 -0.005090 23 H -0.000032 -0.000133 -0.005166 -0.000852 0.598988 -0.036648 24 H 0.004542 -0.000091 0.006063 -0.005090 -0.036648 0.611521 25 H 0.004707 -0.000148 0.000116 0.000023 -0.000125 0.001936 26 H 0.000005 0.000001 0.000005 0.000000 0.000002 0.000070 27 H 0.000000 0.000000 -0.000016 0.000001 0.000978 -0.000074 28 H 0.000000 0.000000 0.000002 0.000000 -0.000074 0.000026 29 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 30 H 0.000000 0.000000 0.000039 0.000000 -0.000016 0.000002 25 26 27 28 29 30 1 C -0.000015 -0.000330 -0.030846 -0.041493 0.364508 0.368653 2 C -0.000771 0.002048 0.352901 0.358130 -0.032791 -0.037115 3 C -0.007410 -0.025572 -0.026231 -0.034164 0.004476 -0.001943 4 C -0.021521 0.333039 0.005251 -0.001782 0.000224 -0.000857 5 C 0.001101 -0.049819 -0.000190 -0.000130 0.004581 -0.004553 6 C -0.000131 -0.004195 0.004288 -0.004781 -0.033405 -0.042034 7 H 0.000001 -0.000148 -0.000133 -0.000091 -0.002841 -0.003950 8 H 0.000005 0.004707 -0.000032 0.004542 -0.003242 0.006081 9 H 0.000143 0.006420 -0.000023 0.000124 0.000035 0.005722 10 H 0.000231 -0.005298 0.000012 0.000014 -0.000141 0.000036 11 C 0.333039 -0.021521 -0.000468 -0.000433 0.000012 -0.000036 12 C -0.025572 -0.007410 -0.001512 0.001943 -0.000067 0.000714 13 C 0.002048 -0.000771 0.002199 -0.000043 -0.000001 -0.000038 14 C -0.000330 -0.000015 -0.000023 -0.000005 0.000000 -0.000012 15 C -0.004195 -0.000131 0.000000 -0.000001 0.000000 -0.000002 16 C -0.049819 0.001101 0.000014 -0.000012 -0.000001 -0.000047 17 H 0.006420 0.000143 0.000002 0.000004 0.000000 0.000077 18 H -0.005298 0.000231 0.000000 0.000000 0.000000 0.000000 19 H 0.004707 0.000005 0.000000 0.000000 0.000000 0.000000 20 H -0.000148 0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000116 0.000005 -0.000016 0.000002 0.000000 0.000039 22 H 0.000023 0.000000 0.000001 0.000000 0.000000 0.000000 23 H -0.000125 0.000002 0.000978 -0.000074 0.000001 -0.000016 24 H 0.001936 0.000070 -0.000074 0.000026 0.000000 0.000002 25 H 0.651075 -0.000420 0.000002 0.000070 0.000000 0.000005 26 H -0.000420 0.651075 -0.000125 0.001936 0.000023 0.000116 27 H 0.000002 -0.000125 0.598988 -0.036648 -0.000852 -0.005166 28 H 0.000070 0.001936 -0.036648 0.611521 -0.005090 0.006063 29 H 0.000000 0.000023 -0.000852 -0.005090 0.609869 -0.036123 30 H 0.000005 0.000116 -0.005166 0.006063 -0.036123 0.611117 Mulliken charges: 1 1 C -0.259513 2 C -0.331709 3 C 0.095570 4 C -0.152679 5 C -0.262057 6 C -0.264499 7 H 0.131404 8 H 0.128891 9 H 0.130511 10 H 0.127080 11 C -0.152679 12 C 0.095570 13 C -0.331709 14 C -0.259513 15 C -0.264499 16 C -0.262057 17 H 0.130511 18 H 0.127080 19 H 0.128891 20 H 0.131404 21 H 0.133267 22 H 0.130823 23 H 0.137704 24 H 0.140372 25 H 0.114834 26 H 0.114834 27 H 0.137704 28 H 0.140372 29 H 0.130823 30 H 0.133267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004578 2 C -0.053633 3 C 0.095570 4 C -0.037845 5 C -0.004466 6 C -0.004204 11 C -0.037845 12 C 0.095570 13 C -0.053633 14 C 0.004578 15 C -0.004204 16 C -0.004466 Electronic spatial extent (au): = 2188.4543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1521 Y= 0.3260 Z= 0.0000 Tot= 0.3597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4956 YY= -74.9623 ZZ= -72.8019 XY= 0.4823 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4090 YY= -0.8757 ZZ= 1.2847 XY= 0.4823 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3621 YYY= 1.5715 ZZZ= 0.0000 XYY= -1.5305 XXY= 0.7750 XXZ= 0.0000 XZZ= 2.1405 YZZ= -1.5337 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.5481 YYYY= -312.4090 ZZZZ= -1999.2454 XXXY= 4.6066 XXXZ= 0.0000 YYYX= 0.8557 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.4321 XXZZ= -449.9950 YYZZ= -382.0530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3706 N-N= 7.302616527819D+02 E-N=-2.542903477128D+03 KE= 4.634414715975D+02 Symmetry A' KE= 2.349841215148D+02 Symmetry A" KE= 2.284573500827D+02 B after Tr= 0.015649 -0.015949 -0.000321 Rot= 1.000000 -0.000472 -0.000458 -0.000236 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 C,4,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 C,12,B12,3,A11,2,D10,0 C,13,B13,12,A12,3,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 H,16,B16,15,A15,14,D14,0 H,16,B17,15,A16,14,D15,0 H,15,B18,16,A17,11,D16,0 H,15,B19,16,A18,11,D17,0 H,14,B20,13,A19,12,D18,0 H,14,B21,13,A20,12,D19,0 H,13,B22,12,A21,3,D20,0 H,13,B23,12,A22,3,D21,0 H,11,B24,12,A23,3,D22,0 H,4,B25,3,A24,2,D23,0 H,2,B26,1,A25,6,D24,0 H,2,B27,1,A26,6,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.55217397 B2=1.49135451 B3=1.521277 B4=1.53430965 B5=1.54483586 B6=1.09753938 B7=1.10056006 B8=1.09800346 B9=1.09796082 B10=1.58306637 B11=1.34515508 B12=1.49135451 B13=1.55217397 B14=1.54311562 B15=1.54483586 B16=1.09800346 B17=1.09796082 B18=1.10056006 B19=1.09753938 B20=1.09903702 B21=1.09731176 B22=1.09714293 B23=1.10153012 B24=1.10116536 B25=1.10116536 B26=1.09714293 B27=1.10153012 B28=1.09731176 B29=1.09903702 A1=108.02912443 A2=123.45623788 A3=110.61017675 A4=108.76560842 A5=109.89827655 A6=109.26622401 A7=110.2899648 A8=111.75710396 A9=85.51520129 A10=140.87934243 A11=140.87934243 A12=108.02912443 A13=112.75430077 A14=112.55416996 A15=108.46219123 A16=110.52965044 A17=109.26622401 A18=109.89827655 A19=108.67240042 A20=109.78069964 A21=112.50446788 A22=109.88646175 A23=114.59462399 A24=114.59462399 A25=110.86763327 A26=108.64370779 A27=109.78069964 A28=108.67240042 D1=-42.77064736 D2=46.18427764 D3=-49.54185328 D4=-178.75528865 D5=-62.42432538 D6=69.28710798 D7=-171.84422943 D8=169.92539705 D9=121.18402426 D10=0. D11=-121.18402426 D12=-46.09512593 D13=58.7503409 D14=60.80292157 D15=177.79048033 D16=62.42432538 D17=178.75528865 D18=74.53092518 D19=-169.06298779 D20=1.52206134 D21=120.44074713 D22=-112.52326906 D23=-77.55133389 D24=169.79582654 D25=-73.07116813 D26=169.06298779 D27=-74.53092518 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C12H18\BESSELMAN\30-Apr-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H18 cis two chair s?\\0,1\C,-0.1866648517,-0.4238050822,0.0963881499\C,-0.1258543552,0.0 592407897,1.5702310195\C,1.308478176,0.1405964795,1.9704930899\C,2.339 6058058,-0.920236149,1.6159600679\C,2.2214939973,-1.3156783684,0.13819 78585\C,0.7412483024,-1.6262109203,-0.1763813275\H,0.6386694071,-1.933 163661,-1.2251187938\H,0.4130790591,-2.4834854461,0.4307576783\H,2.547 2736739,-0.4874123999,-0.5048065576\H,2.8558477406,-2.1784423473,-0.10 41894635\C,3.4087383071,0.1180622138,2.1498058549\C,2.2169359916,1.022 8540682,2.424109809\C,2.3454045087,2.4592277224,2.804195127\C,3.439318 1175,3.0976033268,1.9069361682\C,4.7102366559,2.228310483,1.8054382395 \C,4.4217984433,0.8211685623,1.236867347\H,4.0095188135,0.9326611014,0 .2253306389\H,5.3522173734,0.2459311513,1.1423131069\H,5.1643415764,2. 1307490728,2.8031871706\H,5.4508508664,2.7402328773,1.1777291178\H,3.0 276942158,3.2403091914,0.8979350966\H,3.6966201057,4.0942097427,2.2872 839398\H,1.3976362306,3.0042585637,2.7125474844\H,2.6607159618,2.54163 09228,3.8564104067\H,3.9276804424,-0.2423628202,3.0516694815\H,2.29367 47336,-1.8292432584,2.2357677459\H,-0.6501580061,1.0155233969,1.690030 3273\H,-0.6504480969,-0.6740380583,2.2030596945\H,-1.2202161636,-0.680 823326,-0.1678208523\H,0.1103655005,0.407117211,-0.5587633405\\Version =EM64L-G09RevD.01\State=1-A'\HF=-468.0837336\RMSD=8.810e-09\RMSF=7.069 e-06\Dipole=-0.0497479,0.0974055,-0.089818\Quadrupole=0.2930464,0.3554 675,-0.6485139,0.4262197,0.4970175,0.3127525\PG=CS [X(C12H18)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 19 minutes 55.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 09:55:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" ---------------------- C12H18 cis two chairs? ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1877339256,-0.4235260245,0.0979864323 C,0,-0.1269234291,0.0595198474,1.5718293019 C,0,1.3074091021,0.1408755371,1.9720913724 C,0,2.338536732,-0.9199570913,1.6175583504 C,0,2.2204249235,-1.3153993107,0.1397961409 C,0,0.7401792286,-1.6259318626,-0.1747830451 H,0,0.6376003332,-1.9328846034,-1.2235205113 H,0,0.4120099853,-2.4832063885,0.4323559607 H,0,2.5462046001,-0.4871333422,-0.5032082752 H,0,2.8547786668,-2.1781632896,-0.1025911811 C,0,3.4076692333,0.1183412715,2.1514041373 C,0,2.2158669178,1.0231331259,2.4257080914 C,0,2.3443354348,2.45950678,2.8057934095 C,0,3.4382490437,3.0978823844,1.9085344506 C,0,4.709167582,2.2285895407,1.8070365219 C,0,4.4207293695,0.82144762,1.2384656295 H,0,4.0084497397,0.932940159,0.2269289214 H,0,5.3511482996,0.2462102089,1.1439113894 H,0,5.1632725025,2.1310281304,2.8047854531 H,0,5.4497817925,2.7405119349,1.1793274002 H,0,3.0266251419,3.2405882491,0.899533379 H,0,3.6955510319,4.0944888004,2.2888822223 H,0,1.3965671568,3.0045376213,2.7141457668 H,0,2.659646888,2.5419099804,3.8580086892 H,0,3.9266113686,-0.2420837625,3.053267764 H,0,2.2926056598,-1.8289642007,2.2373660284 H,0,-0.6512270799,1.0158024546,1.6916286098 H,0,-0.6515171708,-0.6737590007,2.2046579769 H,0,-1.2212852375,-0.6805442683,-0.1662225698 H,0,0.1092964266,0.4073962686,-0.557165058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5522 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5431 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0973 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4914 calculate D2E/DX2 analytically ! ! R6 R(2,27) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,28) 1.1015 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5213 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.3452 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5343 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5831 calculate D2E/DX2 analytically ! ! R12 R(4,26) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5448 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.098 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.098 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5213 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.5343 calculate D2E/DX2 analytically ! ! R20 R(11,25) 1.1012 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4914 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5522 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(13,24) 1.1015 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.5431 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.099 calculate D2E/DX2 analytically ! ! R27 R(14,22) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.5448 calculate D2E/DX2 analytically ! ! R29 R(15,19) 1.1006 calculate D2E/DX2 analytically ! ! R30 R(15,20) 1.0975 calculate D2E/DX2 analytically ! ! R31 R(16,17) 1.098 calculate D2E/DX2 analytically ! ! R32 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7543 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 109.7807 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 108.6724 calculate D2E/DX2 analytically ! ! A4 A(6,1,29) 109.9569 calculate D2E/DX2 analytically ! ! A5 A(6,1,30) 108.7371 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 106.7451 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0291 calculate D2E/DX2 analytically ! ! A8 A(1,2,27) 110.8676 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 108.6437 calculate D2E/DX2 analytically ! ! A10 A(3,2,27) 112.5045 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 109.8865 calculate D2E/DX2 analytically ! ! A12 A(27,2,28) 106.8524 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.4562 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 140.8793 calculate D2E/DX2 analytically ! ! A15 A(4,3,12) 94.4848 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.6102 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 85.5152 calculate D2E/DX2 analytically ! ! A18 A(3,4,26) 114.5946 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 123.081 calculate D2E/DX2 analytically ! ! A20 A(5,4,26) 109.0354 calculate D2E/DX2 analytically ! ! A21 A(11,4,26) 112.3203 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.7656 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 110.29 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 111.7571 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 108.4622 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 110.5297 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.9806 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.5542 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.3069 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.2771 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.8983 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 109.2662 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.3447 calculate D2E/DX2 analytically ! ! A34 A(4,11,12) 85.5152 calculate D2E/DX2 analytically ! ! A35 A(4,11,16) 123.081 calculate D2E/DX2 analytically ! ! A36 A(4,11,25) 112.3203 calculate D2E/DX2 analytically ! ! A37 A(12,11,16) 110.6102 calculate D2E/DX2 analytically ! ! A38 A(12,11,25) 114.5946 calculate D2E/DX2 analytically ! ! A39 A(16,11,25) 109.0354 calculate D2E/DX2 analytically ! ! A40 A(3,12,11) 94.4848 calculate D2E/DX2 analytically ! ! A41 A(3,12,13) 140.8793 calculate D2E/DX2 analytically ! ! A42 A(11,12,13) 123.4562 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 108.0291 calculate D2E/DX2 analytically ! ! A44 A(12,13,23) 112.5045 calculate D2E/DX2 analytically ! ! A45 A(12,13,24) 109.8865 calculate D2E/DX2 analytically ! ! A46 A(14,13,23) 110.8676 calculate D2E/DX2 analytically ! ! A47 A(14,13,24) 108.6437 calculate D2E/DX2 analytically ! ! A48 A(23,13,24) 106.8524 calculate D2E/DX2 analytically ! ! A49 A(13,14,15) 112.7543 calculate D2E/DX2 analytically ! ! A50 A(13,14,21) 108.6724 calculate D2E/DX2 analytically ! ! A51 A(13,14,22) 109.7807 calculate D2E/DX2 analytically ! ! A52 A(15,14,21) 108.7371 calculate D2E/DX2 analytically ! ! A53 A(15,14,22) 109.9569 calculate D2E/DX2 analytically ! ! A54 A(21,14,22) 106.7451 calculate D2E/DX2 analytically ! ! A55 A(14,15,16) 112.5542 calculate D2E/DX2 analytically ! ! A56 A(14,15,19) 109.2771 calculate D2E/DX2 analytically ! ! A57 A(14,15,20) 109.3069 calculate D2E/DX2 analytically ! ! A58 A(16,15,19) 109.2662 calculate D2E/DX2 analytically ! ! A59 A(16,15,20) 109.8983 calculate D2E/DX2 analytically ! ! A60 A(19,15,20) 106.3447 calculate D2E/DX2 analytically ! ! A61 A(11,16,15) 108.7656 calculate D2E/DX2 analytically ! ! A62 A(11,16,17) 110.29 calculate D2E/DX2 analytically ! ! A63 A(11,16,18) 111.7571 calculate D2E/DX2 analytically ! ! A64 A(15,16,17) 108.4622 calculate D2E/DX2 analytically ! ! A65 A(15,16,18) 110.5297 calculate D2E/DX2 analytically ! ! A66 A(17,16,18) 106.9806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 46.0951 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,27) 169.7958 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,28) -73.0712 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,3) 169.063 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,27) -67.2363 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,28) 49.8967 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) -74.5309 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,27) 49.1698 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,28) 166.3028 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -58.7503 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.838 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 62.8347 calculate D2E/DX2 analytically ! ! D13 D(29,1,6,5) 178.3801 calculate D2E/DX2 analytically ! ! D14 D(29,1,6,7) 55.9685 calculate D2E/DX2 analytically ! ! D15 D(29,1,6,8) -60.0348 calculate D2E/DX2 analytically ! ! D16 D(30,1,6,5) 61.8387 calculate D2E/DX2 analytically ! ! D17 D(30,1,6,7) -60.573 calculate D2E/DX2 analytically ! ! D18 D(30,1,6,8) -176.5763 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -42.7706 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 121.184 calculate D2E/DX2 analytically ! ! D21 D(27,2,3,4) -165.4767 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,12) -1.5221 calculate D2E/DX2 analytically ! ! D23 D(28,2,3,4) 75.6046 calculate D2E/DX2 analytically ! ! D24 D(28,2,3,12) -120.4407 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 46.1843 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 169.9254 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,26) -77.5513 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) -123.7411 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,26) 112.5233 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -166.6259 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,3,12,13) 166.6259 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -49.5419 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 69.2871 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,10) -171.8442 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,6) -147.8954 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,9) -29.0665 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 89.8022 calculate D2E/DX2 analytically ! ! D41 D(26,4,5,6) 77.3374 calculate D2E/DX2 analytically ! ! D42 D(26,4,5,9) -163.8337 calculate D2E/DX2 analytically ! ! D43 D(26,4,5,10) -44.965 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,16) -111.7344 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,25) 114.7769 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) 111.7344 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,16) 0.0 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,25) -133.4888 calculate D2E/DX2 analytically ! ! D50 D(26,4,11,12) -114.7769 calculate D2E/DX2 analytically ! ! D51 D(26,4,11,16) 133.4888 calculate D2E/DX2 analytically ! ! D52 D(26,4,11,25) 0.0 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 59.1669 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -178.7553 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,8) -62.4243 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) -60.8029 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 61.2749 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,8) 177.6058 calculate D2E/DX2 analytically ! ! D59 D(10,5,6,1) -177.7905 calculate D2E/DX2 analytically ! ! D60 D(10,5,6,7) -55.7127 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,8) 60.6183 calculate D2E/DX2 analytically ! ! D62 D(4,11,12,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(4,11,12,13) -169.9254 calculate D2E/DX2 analytically ! ! D64 D(16,11,12,3) 123.7411 calculate D2E/DX2 analytically ! ! D65 D(16,11,12,13) -46.1843 calculate D2E/DX2 analytically ! ! D66 D(25,11,12,3) -112.5233 calculate D2E/DX2 analytically ! ! D67 D(25,11,12,13) 77.5513 calculate D2E/DX2 analytically ! ! D68 D(4,11,16,15) 147.8954 calculate D2E/DX2 analytically ! ! D69 D(4,11,16,17) 29.0665 calculate D2E/DX2 analytically ! ! D70 D(4,11,16,18) -89.8022 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,15) 49.5419 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,17) -69.2871 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,18) 171.8442 calculate D2E/DX2 analytically ! ! D74 D(25,11,16,15) -77.3374 calculate D2E/DX2 analytically ! ! D75 D(25,11,16,17) 163.8337 calculate D2E/DX2 analytically ! ! D76 D(25,11,16,18) 44.965 calculate D2E/DX2 analytically ! ! D77 D(3,12,13,14) -121.184 calculate D2E/DX2 analytically ! ! D78 D(3,12,13,23) 1.5221 calculate D2E/DX2 analytically ! ! D79 D(3,12,13,24) 120.4407 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,14) 42.7706 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,23) 165.4767 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,24) -75.6046 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,15) -46.0951 calculate D2E/DX2 analytically ! ! D84 D(12,13,14,21) 74.5309 calculate D2E/DX2 analytically ! ! D85 D(12,13,14,22) -169.063 calculate D2E/DX2 analytically ! ! D86 D(23,13,14,15) -169.7958 calculate D2E/DX2 analytically ! ! D87 D(23,13,14,21) -49.1698 calculate D2E/DX2 analytically ! ! D88 D(23,13,14,22) 67.2363 calculate D2E/DX2 analytically ! ! D89 D(24,13,14,15) 73.0712 calculate D2E/DX2 analytically ! ! D90 D(24,13,14,21) -166.3028 calculate D2E/DX2 analytically ! ! D91 D(24,13,14,22) -49.8967 calculate D2E/DX2 analytically ! ! D92 D(13,14,15,16) 58.7503 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,19) -62.8347 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,20) -178.838 calculate D2E/DX2 analytically ! ! D95 D(21,14,15,16) -61.8387 calculate D2E/DX2 analytically ! ! D96 D(21,14,15,19) 176.5763 calculate D2E/DX2 analytically ! ! D97 D(21,14,15,20) 60.573 calculate D2E/DX2 analytically ! ! D98 D(22,14,15,16) -178.3801 calculate D2E/DX2 analytically ! ! D99 D(22,14,15,19) 60.0348 calculate D2E/DX2 analytically ! ! D100 D(22,14,15,20) -55.9685 calculate D2E/DX2 analytically ! ! D101 D(14,15,16,11) -59.1669 calculate D2E/DX2 analytically ! ! D102 D(14,15,16,17) 60.8029 calculate D2E/DX2 analytically ! ! D103 D(14,15,16,18) 177.7905 calculate D2E/DX2 analytically ! ! D104 D(19,15,16,11) 62.4243 calculate D2E/DX2 analytically ! ! D105 D(19,15,16,17) -177.6058 calculate D2E/DX2 analytically ! ! D106 D(19,15,16,18) -60.6183 calculate D2E/DX2 analytically ! ! D107 D(20,15,16,11) 178.7553 calculate D2E/DX2 analytically ! ! D108 D(20,15,16,17) -61.2749 calculate D2E/DX2 analytically ! ! D109 D(20,15,16,18) 55.7127 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 -0.187734 -0.423526 0.097986 2 6 0 -0.126923 0.059520 1.571829 3 6 0 1.307409 0.140876 1.972091 4 6 0 2.338537 -0.919957 1.617558 5 6 0 2.220425 -1.315399 0.139796 6 6 0 0.740179 -1.625932 -0.174783 7 1 0 0.637600 -1.932885 -1.223521 8 1 0 0.412010 -2.483206 0.432356 9 1 0 2.546205 -0.487133 -0.503208 10 1 0 2.854779 -2.178163 -0.102591 11 6 0 3.407669 0.118341 2.151404 12 6 0 2.215867 1.023133 2.425708 13 6 0 2.344335 2.459507 2.805793 14 6 0 3.438249 3.097882 1.908534 15 6 0 4.709168 2.228590 1.807037 16 6 0 4.420729 0.821448 1.238466 17 1 0 4.008450 0.932940 0.226929 18 1 0 5.351148 0.246210 1.143911 19 1 0 5.163273 2.131028 2.804785 20 1 0 5.449782 2.740512 1.179327 21 1 0 3.026625 3.240588 0.899533 22 1 0 3.695551 4.094489 2.288882 23 1 0 1.396567 3.004538 2.714146 24 1 0 2.659647 2.541910 3.858009 25 1 0 3.926611 -0.242084 3.053268 26 1 0 2.292606 -1.828964 2.237366 27 1 0 -0.651227 1.015802 1.691629 28 1 0 -0.651517 -0.673759 2.204658 29 1 0 -1.221285 -0.680544 -0.166223 30 1 0 0.109296 0.407396 -0.557165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552174 0.000000 3 C 2.462980 1.491355 0.000000 4 C 2.989580 2.653292 1.521277 0.000000 5 C 2.568349 3.074275 2.512298 1.534310 0.000000 6 C 1.543116 2.577454 2.837680 2.503125 1.544836 7 H 2.169267 3.516838 3.867953 3.462793 2.178360 8 H 2.171124 2.838011 3.171487 2.749538 2.172494 9 H 2.799982 3.427860 2.838330 2.174423 1.098003 10 H 3.517935 4.086742 3.475140 2.192830 1.097961 11 C 4.175772 3.582278 2.108021 1.583066 2.740753 12 C 3.645327 2.673261 1.345155 2.108021 3.270191 13 C 4.696325 3.659197 2.673261 3.582278 4.623074 14 C 5.368999 4.696325 3.645327 4.175772 4.908012 15 C 5.825308 5.305465 3.994716 3.945775 4.640408 16 C 4.908012 4.623074 3.270191 2.740753 3.257995 17 H 4.411869 4.435418 3.311884 2.855817 2.873962 18 H 5.676418 5.497930 4.129020 3.264983 3.639822 19 H 6.518112 5.813562 4.418345 4.324020 5.257412 20 H 6.554542 6.200114 4.954375 4.823995 5.287701 21 H 4.939668 4.529464 3.703283 4.277752 4.688729 22 H 6.347628 5.604146 4.629756 5.238018 6.005119 23 H 4.594118 3.506999 2.959587 4.182280 5.095868 24 H 5.571280 4.376511 3.339191 4.136092 5.375580 25 H 5.068969 4.326288 2.859339 2.245608 3.542795 26 H 3.564307 3.140610 2.218389 1.101165 2.160731 27 H 2.196859 1.097143 2.163426 3.562491 4.011118 28 H 2.171584 1.101530 2.134270 3.057077 3.594914 29 H 1.097312 2.183151 3.411951 3.988925 3.513126 30 H 1.099037 2.170123 2.811342 3.385381 2.812587 6 7 8 9 10 6 C 0.000000 7 H 1.097539 0.000000 8 H 1.100560 1.759452 0.000000 9 H 2.160197 2.500363 3.068285 0.000000 10 H 2.186710 2.496502 2.519194 1.765020 0.000000 11 C 3.945775 4.823995 4.324020 2.855817 3.264983 12 C 3.994716 4.954375 4.418345 3.311884 4.129020 13 C 5.305465 6.200114 5.813562 4.435418 5.497930 14 C 5.825308 6.554542 6.518112 4.411869 5.676418 15 C 5.876888 6.563521 6.523521 4.170227 5.148292 16 C 4.640408 5.287701 5.257412 2.873962 3.639822 17 H 4.170227 4.656112 4.964538 2.165149 3.334442 18 H 5.148292 5.707077 5.687804 3.334442 3.696379 19 H 6.523521 7.295502 7.035203 4.964538 5.687804 20 H 6.563521 7.125406 7.295502 4.656112 5.707077 21 H 5.483157 6.081087 6.310015 4.011782 5.513316 22 H 6.893989 7.616907 7.582507 5.487078 6.765516 23 H 5.497090 6.360769 6.024222 4.885161 6.076247 24 H 6.108901 7.066428 6.483731 5.311138 6.164699 25 H 4.742225 5.653965 4.923843 3.822838 3.854436 26 H 2.875711 3.837653 2.687515 3.061955 2.431744 27 H 3.521117 4.342111 3.867726 4.159290 5.070771 28 H 2.916366 3.872935 2.747043 4.194376 4.458783 29 H 2.177424 2.478243 2.505103 3.787472 4.342949 30 H 2.163019 2.489990 3.070240 2.596462 3.798609 11 12 13 14 15 11 C 0.000000 12 C 1.521277 0.000000 13 C 2.653292 1.491355 0.000000 14 C 2.989580 2.462980 1.552174 0.000000 15 C 2.503125 2.837680 2.577454 1.543116 0.000000 16 C 1.534310 2.512298 3.074275 2.568349 1.544836 17 H 2.174423 2.838330 3.427860 2.799982 2.160197 18 H 2.192830 3.475140 4.086742 3.517935 2.186710 19 H 2.749538 3.171487 2.838011 2.171124 1.100560 20 H 3.462793 3.867953 3.516838 2.169267 1.097539 21 H 3.385381 2.811342 2.170123 1.099037 2.163019 22 H 3.988925 3.411951 2.183151 1.097312 2.177424 23 H 3.562491 2.163426 1.097143 2.196859 3.521117 24 H 3.057077 2.134270 1.101530 2.171584 2.916366 25 H 1.101165 2.218389 3.140610 3.564307 2.875711 26 H 2.245608 2.859339 4.326288 5.068969 4.742225 27 H 4.182280 2.959587 3.506999 4.594118 5.497090 28 H 4.136092 3.339191 4.376511 5.571280 6.108901 29 H 5.238018 4.629756 5.604146 6.347628 6.893989 30 H 4.277752 3.703283 4.529464 4.939668 5.483157 16 17 18 19 20 16 C 0.000000 17 H 1.098003 0.000000 18 H 1.097961 1.765020 0.000000 19 H 2.172494 3.068285 2.519194 0.000000 20 H 2.178360 2.500363 2.496502 1.759452 0.000000 21 H 2.812587 2.596462 3.798609 3.070240 2.489990 22 H 3.513126 3.787472 4.342949 2.505103 2.478243 23 H 4.011118 4.159290 5.070771 3.867726 4.342111 24 H 3.594914 4.194376 4.458783 2.747043 3.872935 25 H 2.160731 3.061955 2.431744 2.687515 3.837653 26 H 3.542795 3.822838 3.854436 4.923843 5.653965 27 H 5.095868 4.885161 6.076247 6.024222 6.360769 28 H 5.375580 5.311138 6.164699 6.483731 7.066428 29 H 6.005119 5.487078 6.765516 7.582507 7.616907 30 H 4.688729 4.011782 5.513316 6.310015 6.081087 21 22 23 24 25 21 H 0.000000 22 H 1.762640 0.000000 23 H 2.450638 2.579568 0.000000 24 H 3.061928 2.438392 1.765734 0.000000 25 H 4.192559 4.409482 4.129973 3.162820 0.000000 26 H 5.294237 6.087545 4.938921 4.676082 2.419475 27 H 4.370776 5.359991 3.032173 4.240766 4.938921 28 H 5.527585 6.452928 4.240766 4.902846 4.676082 29 H 5.878423 7.280368 5.359991 6.452928 6.087545 30 H 4.319694 5.878423 4.370776 5.527585 5.294237 26 27 28 29 30 26 H 0.000000 27 H 4.129973 0.000000 28 H 3.162820 1.765734 0.000000 29 H 4.409482 2.579568 2.438392 0.000000 30 H 4.192559 2.450638 3.061928 1.762640 0.000000 Stoichiometry C12H18 Framework group CS[X(C12H18)] Deg. of freedom 42 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792041 0.806081 2.684500 2 6 0 1.556873 -0.239586 1.829599 3 6 0 0.692355 -0.611135 0.672578 4 6 0 -0.801759 -0.871436 0.791533 5 6 0 -1.475720 0.223341 1.628997 6 6 0 -0.677480 0.409565 2.938444 7 1 0 -1.157020 1.174376 3.562703 8 1 0 -0.706535 -0.525831 3.517601 9 1 0 -1.474476 1.175723 1.082574 10 1 0 -2.523880 -0.019216 1.848189 11 6 0 -0.801759 -0.871436 -0.791533 12 6 0 0.692355 -0.611135 -0.672578 13 6 0 1.556873 -0.239586 -1.829599 14 6 0 0.792041 0.806081 -2.684500 15 6 0 -0.677480 0.409565 -2.938444 16 6 0 -1.475720 0.223341 -1.628997 17 1 0 -1.474476 1.175723 -1.082574 18 1 0 -2.523880 -0.019216 -1.848189 19 1 0 -0.706535 -0.525831 -3.517601 20 1 0 -1.157020 1.174376 -3.562703 21 1 0 0.811573 1.771607 -2.159847 22 1 0 1.310282 0.955035 -3.640184 23 1 0 2.533150 0.150690 -1.516086 24 1 0 1.752633 -1.127494 -2.451423 25 1 0 -1.063589 -1.855872 -1.209738 26 1 0 -1.063589 -1.855872 1.209738 27 1 0 2.533150 0.150690 1.516086 28 1 0 1.752633 -1.127494 2.451423 29 1 0 1.310282 0.955035 3.640184 30 1 0 0.811573 1.771607 2.159847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7813245 0.6840238 0.5767566 Standard basis: 6-31G(d) (6D, 7F) There are 108 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 108 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 730.2616527819 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 216 RedAO= T EigKep= 4.13D-04 NBF= 108 108 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 108 108 Initial guess from the checkpoint file: "/scratch/webmo-13362/264071/Gau-29942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.083733553 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 216 NOA= 45 NOB= 45 NVA= 171 NVB= 171 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.60D-14 2.08D-09 XBig12= 1.19D+02 7.21D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 48 vectors produced by pass 1 Test12= 1.60D-14 2.08D-09 XBig12= 2.88D+01 2.05D+00. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 48 vectors produced by pass 2 Test12= 1.60D-14 2.08D-09 XBig12= 7.45D-01 1.33D-01. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 48 vectors produced by pass 3 Test12= 1.60D-14 2.08D-09 XBig12= 8.58D-03 1.25D-02. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 48 vectors produced by pass 4 Test12= 1.60D-14 2.08D-09 XBig12= 2.55D-05 5.80D-04. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 47 vectors produced by pass 5 Test12= 1.60D-14 2.08D-09 XBig12= 3.36D-08 1.65D-05. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 14 vectors produced by pass 6 Test12= 1.60D-14 2.08D-09 XBig12= 3.67D-11 6.52D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 2.08D-09 XBig12= 5.09D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 48 vectors. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18051 -10.18051 -10.17928 -10.17928 -10.17687 Alpha occ. eigenvalues -- -10.17687 -10.17564 -10.17550 -10.17338 -10.17337 Alpha occ. eigenvalues -- -10.16995 -10.16915 -0.86416 -0.80505 -0.77212 Alpha occ. eigenvalues -- -0.74482 -0.72544 -0.67527 -0.63306 -0.61506 Alpha occ. eigenvalues -- -0.57100 -0.55545 -0.55388 -0.48489 -0.47667 Alpha occ. eigenvalues -- -0.45535 -0.43780 -0.43387 -0.42148 -0.41591 Alpha occ. eigenvalues -- -0.40294 -0.40269 -0.37336 -0.36999 -0.36079 Alpha occ. eigenvalues -- -0.34203 -0.34110 -0.33975 -0.32854 -0.31781 Alpha occ. eigenvalues -- -0.30903 -0.30269 -0.27822 -0.26230 -0.21475 Alpha virt. eigenvalues -- 0.03260 0.09363 0.10706 0.10916 0.11847 Alpha virt. eigenvalues -- 0.13953 0.13971 0.14952 0.15361 0.16146 Alpha virt. eigenvalues -- 0.16892 0.16984 0.17020 0.17975 0.18175 Alpha virt. eigenvalues -- 0.18534 0.18817 0.20284 0.20520 0.22355 Alpha virt. eigenvalues -- 0.22682 0.23269 0.24397 0.25441 0.25584 Alpha virt. eigenvalues -- 0.27472 0.27556 0.28535 0.28831 0.32392 Alpha virt. eigenvalues -- 0.34053 0.40979 0.47658 0.49882 0.50466 Alpha virt. eigenvalues -- 0.53101 0.53690 0.54518 0.54760 0.55542 Alpha virt. eigenvalues -- 0.56639 0.58534 0.58611 0.61848 0.62537 Alpha virt. eigenvalues -- 0.63525 0.64624 0.64776 0.66189 0.66195 Alpha virt. eigenvalues -- 0.69519 0.69772 0.72648 0.74940 0.76247 Alpha virt. eigenvalues -- 0.77358 0.79777 0.80775 0.80862 0.81108 Alpha virt. eigenvalues -- 0.82955 0.83865 0.84537 0.86856 0.87145 Alpha virt. eigenvalues -- 0.87162 0.87497 0.88988 0.89557 0.90658 Alpha virt. eigenvalues -- 0.90753 0.91334 0.92543 0.93905 0.94140 Alpha virt. eigenvalues -- 0.95414 0.95458 0.96052 0.97307 1.02386 Alpha virt. eigenvalues -- 1.02979 1.05058 1.05781 1.08010 1.10720 Alpha virt. eigenvalues -- 1.16309 1.17577 1.21105 1.25848 1.26322 Alpha virt. eigenvalues -- 1.27491 1.35038 1.38748 1.41408 1.48176 Alpha virt. eigenvalues -- 1.51659 1.53299 1.57581 1.58629 1.62326 Alpha virt. eigenvalues -- 1.64192 1.66896 1.67462 1.68613 1.68993 Alpha virt. eigenvalues -- 1.74330 1.74858 1.80122 1.80735 1.83841 Alpha virt. eigenvalues -- 1.87104 1.88235 1.88501 1.90995 1.93543 Alpha virt. eigenvalues -- 1.95885 1.97928 1.99871 1.99968 2.00415 Alpha virt. eigenvalues -- 2.01702 2.04290 2.06491 2.07256 2.09145 Alpha virt. eigenvalues -- 2.10557 2.13927 2.14248 2.17331 2.19136 Alpha virt. eigenvalues -- 2.23526 2.27752 2.28107 2.32493 2.32815 Alpha virt. eigenvalues -- 2.35699 2.36366 2.36677 2.38928 2.39797 Alpha virt. eigenvalues -- 2.40414 2.42197 2.47490 2.49575 2.55466 Alpha virt. eigenvalues -- 2.56394 2.57655 2.61062 2.61097 2.64014 Alpha virt. eigenvalues -- 2.66906 2.70139 2.71358 2.74458 2.76424 Alpha virt. eigenvalues -- 2.82791 2.88915 3.04941 3.24569 4.09087 Alpha virt. eigenvalues -- 4.16158 4.20554 4.22576 4.31284 4.43877 Alpha virt. eigenvalues -- 4.46614 4.53552 4.55264 4.58193 4.68601 Alpha virt. eigenvalues -- 4.92123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019575 0.361043 -0.037960 -0.014173 -0.039987 0.386821 2 C 0.361043 5.178820 0.367516 -0.093836 -0.007233 -0.043221 3 C -0.037960 0.367516 4.857167 0.312173 -0.030985 -0.020895 4 C -0.014173 -0.093836 0.312173 5.175074 0.353546 -0.037230 5 C -0.039987 -0.007233 -0.030985 0.353546 5.042677 0.370369 6 C 0.386821 -0.043221 -0.020895 -0.037230 0.370369 5.022962 7 H -0.032867 0.004357 0.000451 0.004343 -0.032044 0.367971 8 H -0.043444 -0.001778 -0.002331 -0.003605 -0.041632 0.369361 9 H -0.005882 0.000150 0.000476 -0.041870 0.365828 -0.040691 10 H 0.004480 -0.000168 0.004578 -0.027776 0.358983 -0.034573 11 C -0.000101 0.023644 -0.037294 0.241521 -0.010858 0.003276 12 C 0.001451 -0.092808 0.682782 -0.037294 -0.012935 0.000489 13 C 0.000082 -0.008808 -0.092808 0.023644 -0.000432 0.000022 14 C 0.000013 0.000082 0.001451 -0.000101 0.000058 0.000003 15 C 0.000003 0.000022 0.000489 0.003276 0.000341 -0.000004 16 C 0.000058 -0.000432 -0.012935 -0.010858 -0.004310 0.000341 17 H -0.000033 -0.000173 0.001995 -0.006166 -0.000267 -0.000240 18 H -0.000001 0.000015 0.000491 -0.001348 0.000001 -0.000006 19 H 0.000000 -0.000002 -0.000148 0.000050 -0.000009 0.000000 20 H 0.000000 0.000000 -0.000015 -0.000121 0.000003 0.000000 21 H -0.000012 -0.000038 0.000714 -0.000036 -0.000047 -0.000002 22 H 0.000000 -0.000001 -0.000067 0.000012 -0.000001 0.000000 23 H -0.000023 0.002199 -0.001512 -0.000468 0.000014 0.000000 24 H -0.000005 -0.000043 0.001943 -0.000433 -0.000012 -0.000001 25 H -0.000015 -0.000771 -0.007410 -0.021521 0.001101 -0.000131 26 H -0.000330 0.002048 -0.025572 0.333039 -0.049819 -0.004194 27 H -0.030846 0.352901 -0.026231 0.005251 -0.000190 0.004288 28 H -0.041493 0.358130 -0.034164 -0.001782 -0.000130 -0.004781 29 H 0.364508 -0.032791 0.004476 0.000224 0.004581 -0.033405 30 H 0.368653 -0.037115 -0.001943 -0.000857 -0.004553 -0.042034 7 8 9 10 11 12 1 C -0.032867 -0.043444 -0.005882 0.004480 -0.000101 0.001451 2 C 0.004357 -0.001778 0.000150 -0.000168 0.023644 -0.092808 3 C 0.000451 -0.002331 0.000476 0.004578 -0.037294 0.682782 4 C 0.004343 -0.003605 -0.041870 -0.027776 0.241521 -0.037294 5 C -0.032044 -0.041632 0.365828 0.358983 -0.010858 -0.012935 6 C 0.367971 0.369361 -0.040691 -0.034573 0.003276 0.000489 7 H 0.607428 -0.037662 -0.003647 -0.002452 -0.000121 -0.000015 8 H -0.037662 0.617467 0.005930 -0.003154 0.000050 -0.000148 9 H -0.003647 0.005930 0.610358 -0.036280 -0.006166 0.001995 10 H -0.002452 -0.003154 -0.036280 0.615079 -0.001348 0.000491 11 C -0.000121 0.000050 -0.006166 -0.001348 5.175074 0.312173 12 C -0.000015 -0.000148 0.001995 0.000491 0.312173 4.857167 13 C 0.000000 -0.000002 -0.000173 0.000015 -0.093836 0.367516 14 C 0.000000 0.000000 -0.000033 -0.000001 -0.014173 -0.037960 15 C 0.000000 0.000000 -0.000240 -0.000006 -0.037230 -0.020895 16 C 0.000003 -0.000009 -0.000267 0.000001 0.353546 -0.030985 17 H 0.000011 0.000004 0.007252 0.000235 -0.041870 0.000476 18 H 0.000000 0.000000 0.000235 -0.000038 -0.027776 0.004578 19 H 0.000000 0.000000 0.000004 0.000000 -0.003605 -0.002331 20 H 0.000000 0.000000 0.000011 0.000000 0.004343 0.000451 21 H 0.000000 0.000000 0.000077 0.000000 -0.000857 -0.001943 22 H 0.000000 0.000000 0.000000 0.000000 0.000224 0.004476 23 H 0.000000 0.000000 0.000002 0.000000 0.005251 -0.026231 24 H 0.000000 0.000000 0.000004 0.000000 -0.001782 -0.034164 25 H 0.000001 0.000005 0.000143 0.000231 0.333039 -0.025572 26 H -0.000148 0.004707 0.006420 -0.005298 -0.021521 -0.007410 27 H -0.000133 -0.000032 -0.000023 0.000012 -0.000468 -0.001512 28 H -0.000091 0.004542 0.000124 0.000014 -0.000433 0.001943 29 H -0.002841 -0.003242 0.000035 -0.000141 0.000012 -0.000067 30 H -0.003950 0.006081 0.005722 0.000036 -0.000036 0.000714 13 14 15 16 17 18 1 C 0.000082 0.000013 0.000003 0.000058 -0.000033 -0.000001 2 C -0.008808 0.000082 0.000022 -0.000432 -0.000173 0.000015 3 C -0.092808 0.001451 0.000489 -0.012935 0.001995 0.000491 4 C 0.023644 -0.000101 0.003276 -0.010858 -0.006166 -0.001348 5 C -0.000432 0.000058 0.000341 -0.004310 -0.000267 0.000001 6 C 0.000022 0.000003 -0.000004 0.000341 -0.000240 -0.000006 7 H 0.000000 0.000000 0.000000 0.000003 0.000011 0.000000 8 H -0.000002 0.000000 0.000000 -0.000009 0.000004 0.000000 9 H -0.000173 -0.000033 -0.000240 -0.000267 0.007252 0.000235 10 H 0.000015 -0.000001 -0.000006 0.000001 0.000235 -0.000038 11 C -0.093836 -0.014173 -0.037230 0.353546 -0.041870 -0.027776 12 C 0.367516 -0.037960 -0.020895 -0.030985 0.000476 0.004578 13 C 5.178820 0.361043 -0.043221 -0.007233 0.000150 -0.000168 14 C 0.361043 5.019575 0.386821 -0.039987 -0.005882 0.004480 15 C -0.043221 0.386821 5.022962 0.370369 -0.040691 -0.034573 16 C -0.007233 -0.039987 0.370369 5.042677 0.365828 0.358983 17 H 0.000150 -0.005882 -0.040691 0.365828 0.610358 -0.036280 18 H -0.000168 0.004480 -0.034573 0.358983 -0.036280 0.615079 19 H -0.001778 -0.043444 0.369361 -0.041632 0.005930 -0.003154 20 H 0.004357 -0.032867 0.367971 -0.032044 -0.003647 -0.002452 21 H -0.037115 0.368653 -0.042034 -0.004553 0.005722 0.000036 22 H -0.032791 0.364508 -0.033405 0.004581 0.000035 -0.000141 23 H 0.352901 -0.030846 0.004288 -0.000190 -0.000023 0.000012 24 H 0.358130 -0.041493 -0.004781 -0.000130 0.000124 0.000014 25 H 0.002048 -0.000330 -0.004194 -0.049819 0.006420 -0.005298 26 H -0.000771 -0.000015 -0.000131 0.001101 0.000143 0.000231 27 H 0.002199 -0.000023 0.000000 0.000014 0.000002 0.000000 28 H -0.000043 -0.000005 -0.000001 -0.000012 0.000004 0.000000 29 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 30 H -0.000038 -0.000012 -0.000002 -0.000047 0.000077 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000012 0.000000 -0.000023 -0.000005 2 C -0.000002 0.000000 -0.000038 -0.000001 0.002199 -0.000043 3 C -0.000148 -0.000015 0.000714 -0.000067 -0.001512 0.001943 4 C 0.000050 -0.000121 -0.000036 0.000012 -0.000468 -0.000433 5 C -0.000009 0.000003 -0.000047 -0.000001 0.000014 -0.000012 6 C 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000004 0.000011 0.000077 0.000000 0.000002 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.003605 0.004343 -0.000857 0.000224 0.005251 -0.001782 12 C -0.002331 0.000451 -0.001943 0.004476 -0.026231 -0.034164 13 C -0.001778 0.004357 -0.037115 -0.032791 0.352901 0.358130 14 C -0.043444 -0.032867 0.368653 0.364508 -0.030846 -0.041493 15 C 0.369361 0.367971 -0.042034 -0.033405 0.004288 -0.004781 16 C -0.041632 -0.032044 -0.004553 0.004581 -0.000190 -0.000130 17 H 0.005930 -0.003647 0.005722 0.000035 -0.000023 0.000124 18 H -0.003154 -0.002452 0.000036 -0.000141 0.000012 0.000014 19 H 0.617467 -0.037662 0.006081 -0.003242 -0.000032 0.004542 20 H -0.037662 0.607428 -0.003950 -0.002841 -0.000133 -0.000091 21 H 0.006081 -0.003950 0.611116 -0.036123 -0.005166 0.006063 22 H -0.003242 -0.002841 -0.036123 0.609869 -0.000852 -0.005090 23 H -0.000032 -0.000133 -0.005166 -0.000852 0.598988 -0.036648 24 H 0.004542 -0.000091 0.006063 -0.005090 -0.036648 0.611521 25 H 0.004707 -0.000148 0.000116 0.000023 -0.000125 0.001936 26 H 0.000005 0.000001 0.000005 0.000000 0.000002 0.000070 27 H 0.000000 0.000000 -0.000016 0.000001 0.000978 -0.000074 28 H 0.000000 0.000000 0.000002 0.000000 -0.000074 0.000026 29 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 30 H 0.000000 0.000000 0.000039 0.000000 -0.000016 0.000002 25 26 27 28 29 30 1 C -0.000015 -0.000330 -0.030846 -0.041493 0.364508 0.368653 2 C -0.000771 0.002048 0.352901 0.358130 -0.032791 -0.037115 3 C -0.007410 -0.025572 -0.026231 -0.034164 0.004476 -0.001943 4 C -0.021521 0.333039 0.005251 -0.001782 0.000224 -0.000857 5 C 0.001101 -0.049819 -0.000190 -0.000130 0.004581 -0.004553 6 C -0.000131 -0.004194 0.004288 -0.004781 -0.033405 -0.042034 7 H 0.000001 -0.000148 -0.000133 -0.000091 -0.002841 -0.003950 8 H 0.000005 0.004707 -0.000032 0.004542 -0.003242 0.006081 9 H 0.000143 0.006420 -0.000023 0.000124 0.000035 0.005722 10 H 0.000231 -0.005298 0.000012 0.000014 -0.000141 0.000036 11 C 0.333039 -0.021521 -0.000468 -0.000433 0.000012 -0.000036 12 C -0.025572 -0.007410 -0.001512 0.001943 -0.000067 0.000714 13 C 0.002048 -0.000771 0.002199 -0.000043 -0.000001 -0.000038 14 C -0.000330 -0.000015 -0.000023 -0.000005 0.000000 -0.000012 15 C -0.004194 -0.000131 0.000000 -0.000001 0.000000 -0.000002 16 C -0.049819 0.001101 0.000014 -0.000012 -0.000001 -0.000047 17 H 0.006420 0.000143 0.000002 0.000004 0.000000 0.000077 18 H -0.005298 0.000231 0.000000 0.000000 0.000000 0.000000 19 H 0.004707 0.000005 0.000000 0.000000 0.000000 0.000000 20 H -0.000148 0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000116 0.000005 -0.000016 0.000002 0.000000 0.000039 22 H 0.000023 0.000000 0.000001 0.000000 0.000000 0.000000 23 H -0.000125 0.000002 0.000978 -0.000074 0.000001 -0.000016 24 H 0.001936 0.000070 -0.000074 0.000026 0.000000 0.000002 25 H 0.651074 -0.000420 0.000002 0.000070 0.000000 0.000005 26 H -0.000420 0.651074 -0.000125 0.001936 0.000023 0.000116 27 H 0.000002 -0.000125 0.598988 -0.036648 -0.000852 -0.005166 28 H 0.000070 0.001936 -0.036648 0.611521 -0.005090 0.006063 29 H 0.000000 0.000023 -0.000852 -0.005090 0.609869 -0.036123 30 H 0.000005 0.000116 -0.005166 0.006063 -0.036123 0.611116 Mulliken charges: 1 1 C -0.259513 2 C -0.331709 3 C 0.095569 4 C -0.152679 5 C -0.262057 6 C -0.264498 7 H 0.131404 8 H 0.128891 9 H 0.130511 10 H 0.127081 11 C -0.152679 12 C 0.095569 13 C -0.331709 14 C -0.259513 15 C -0.264498 16 C -0.262057 17 H 0.130511 18 H 0.127081 19 H 0.128891 20 H 0.131404 21 H 0.133268 22 H 0.130823 23 H 0.137704 24 H 0.140372 25 H 0.114834 26 H 0.114834 27 H 0.137704 28 H 0.140372 29 H 0.130823 30 H 0.133268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004578 2 C -0.053633 3 C 0.095569 4 C -0.037845 5 C -0.004466 6 C -0.004203 11 C -0.037845 12 C 0.095569 13 C -0.053633 14 C 0.004578 15 C -0.004203 16 C -0.004466 APT charges: 1 1 C 0.124337 2 C 0.107607 3 C 0.013463 4 C 0.063980 5 C 0.108925 6 C 0.126716 7 H -0.064183 8 H -0.052542 9 H -0.035874 10 H -0.071438 11 C 0.063980 12 C 0.013463 13 C 0.107607 14 C 0.124337 15 C 0.126716 16 C 0.108925 17 H -0.035874 18 H -0.071438 19 H -0.052542 20 H -0.064183 21 H -0.045302 22 H -0.070759 23 H -0.051948 24 H -0.064189 25 H -0.088793 26 H -0.088793 27 H -0.051948 28 H -0.064189 29 H -0.070759 30 H -0.045302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008276 2 C -0.008530 3 C 0.013463 4 C -0.024813 5 C 0.001613 6 C 0.009991 11 C -0.024813 12 C 0.013463 13 C -0.008530 14 C 0.008276 15 C 0.009991 16 C 0.001613 Electronic spatial extent (au): = 2188.4542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1521 Y= 0.3260 Z= 0.0000 Tot= 0.3597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4956 YY= -74.9623 ZZ= -72.8018 XY= 0.4823 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4090 YY= -0.8757 ZZ= 1.2847 XY= 0.4823 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3621 YYY= 1.5715 ZZZ= 0.0000 XYY= -1.5305 XXY= 0.7750 XXZ= 0.0000 XZZ= 2.1405 YZZ= -1.5337 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.5479 YYYY= -312.4090 ZZZZ= -1999.2447 XXXY= 4.6067 XXXZ= 0.0000 YYYX= 0.8557 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.4320 XXZZ= -449.9948 YYZZ= -382.0529 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3706 N-N= 7.302616527819D+02 E-N=-2.542903499246D+03 KE= 4.634414761506D+02 Symmetry A' KE= 2.349841241745D+02 Symmetry A" KE= 2.284573519761D+02 Exact polarizability: 114.244 2.044 96.387 0.000 0.000 150.040 Approx polarizability: 160.775 3.448 150.462 0.000 0.000 200.707 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -10.4683 -9.0065 -0.0007 -0.0006 -0.0004 7.2182 Low frequencies --- 91.2693 93.5099 168.6661 Diagonal vibrational polarizability: 1.3282863 2.4774740 2.7164107 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 -- 91.2231 93.5027 168.6568 Red. masses -- 2.6633 3.1144 2.2275 Frc consts -- 0.0131 0.0160 0.0373 IR Inten -- 0.0001 0.2406 0.1156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.02 -0.11 0.18 -0.01 -0.04 0.10 2 6 0.00 0.15 -0.06 0.00 0.02 0.04 0.03 0.11 -0.05 3 6 0.00 0.05 -0.02 0.01 0.11 0.00 0.00 0.07 -0.03 4 6 0.01 -0.02 0.00 0.02 0.09 0.00 0.01 0.06 0.00 5 6 -0.06 -0.12 0.07 0.01 0.05 0.04 0.04 0.11 -0.04 6 6 -0.02 -0.09 0.04 -0.03 -0.12 0.09 -0.02 -0.06 0.01 7 1 -0.06 -0.16 0.09 -0.03 -0.19 0.17 -0.03 -0.12 0.09 8 1 0.12 -0.11 0.01 -0.06 -0.20 -0.03 -0.06 -0.13 -0.10 9 1 -0.21 -0.10 0.12 0.08 0.09 0.12 0.19 0.13 -0.01 10 1 -0.02 -0.25 0.12 -0.01 0.07 -0.03 0.00 0.21 -0.13 11 6 -0.01 0.02 0.00 0.02 0.09 0.00 -0.01 -0.06 0.00 12 6 0.00 -0.05 -0.02 0.01 0.11 0.00 0.00 -0.07 -0.03 13 6 0.00 -0.15 -0.06 0.00 0.02 -0.04 -0.03 -0.11 -0.05 14 6 0.07 -0.08 -0.04 -0.02 -0.11 -0.18 0.01 0.04 0.10 15 6 0.02 0.09 0.04 -0.03 -0.12 -0.09 0.02 0.06 0.01 16 6 0.06 0.12 0.07 0.01 0.05 -0.04 -0.04 -0.11 -0.04 17 1 0.21 0.10 0.12 0.08 0.09 -0.12 -0.19 -0.13 -0.01 18 1 0.02 0.25 0.12 -0.01 0.07 0.03 0.00 -0.21 -0.13 19 1 -0.12 0.11 0.01 -0.06 -0.20 0.03 0.06 0.13 -0.10 20 1 0.06 0.16 0.09 -0.03 -0.19 -0.17 0.03 0.12 0.09 21 1 0.21 -0.07 -0.05 0.00 -0.03 -0.33 0.00 -0.05 0.27 22 1 0.04 -0.15 -0.06 -0.04 -0.26 -0.22 0.02 0.20 0.14 23 1 0.05 -0.25 -0.10 -0.01 0.09 -0.08 0.04 -0.24 -0.09 24 1 -0.12 -0.18 -0.05 0.04 -0.05 0.07 -0.18 -0.08 -0.14 25 1 -0.10 0.06 -0.05 0.04 0.08 0.02 -0.01 -0.09 0.07 26 1 0.10 -0.06 -0.05 0.04 0.08 -0.02 0.01 0.09 0.07 27 1 -0.05 0.25 -0.10 -0.01 0.09 0.08 -0.04 0.24 -0.09 28 1 0.12 0.18 -0.05 0.04 -0.05 -0.07 0.18 0.08 -0.14 29 1 -0.04 0.15 -0.06 -0.04 -0.26 0.22 -0.02 -0.20 0.14 30 1 -0.21 0.07 -0.05 0.00 -0.03 0.33 0.00 0.05 0.27 4 5 6 A' A' A" Frequencies -- 188.9577 244.1307 307.3223 Red. masses -- 2.7834 2.0856 1.7537 Frc consts -- 0.0586 0.0732 0.0976 IR Inten -- 0.0423 0.4055 0.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.06 0.02 0.02 0.01 -0.02 0.06 -0.06 2 6 0.02 0.05 -0.11 -0.03 -0.07 0.08 -0.01 -0.01 0.05 3 6 -0.09 0.00 -0.01 0.01 0.07 0.00 0.00 -0.04 0.05 4 6 -0.10 0.03 0.01 0.02 0.03 0.01 -0.02 0.00 0.00 5 6 -0.03 -0.01 0.13 -0.04 -0.07 0.11 0.04 0.06 -0.02 6 6 0.11 -0.08 0.06 0.03 0.05 0.07 0.04 -0.10 0.00 7 1 0.13 -0.17 0.19 0.03 0.10 0.01 0.00 -0.27 0.16 8 1 0.23 -0.14 -0.02 0.05 0.10 0.16 0.16 -0.22 -0.18 9 1 -0.09 0.02 0.17 -0.25 -0.07 0.12 0.21 0.08 0.02 10 1 0.00 -0.03 0.22 0.02 -0.24 0.21 0.00 0.19 -0.09 11 6 -0.10 0.03 -0.01 0.02 0.03 -0.01 0.02 0.00 0.00 12 6 -0.09 0.00 0.01 0.01 0.07 0.00 0.00 0.04 0.05 13 6 0.02 0.05 0.11 -0.03 -0.07 -0.08 0.01 0.01 0.05 14 6 0.06 0.02 0.06 0.02 0.02 -0.01 0.02 -0.06 -0.06 15 6 0.11 -0.08 -0.06 0.03 0.05 -0.07 -0.04 0.10 0.00 16 6 -0.03 -0.01 -0.13 -0.04 -0.07 -0.11 -0.04 -0.06 -0.02 17 1 -0.09 0.02 -0.17 -0.25 -0.07 -0.12 -0.21 -0.08 0.02 18 1 0.00 -0.03 -0.22 0.02 -0.24 -0.21 0.00 -0.19 -0.09 19 1 0.23 -0.14 0.02 0.05 0.10 -0.16 -0.16 0.22 -0.18 20 1 0.13 -0.17 -0.19 0.03 0.10 -0.01 0.00 0.27 0.16 21 1 -0.05 0.02 0.06 0.04 -0.03 0.08 0.15 0.01 -0.20 22 1 0.13 0.06 0.10 0.04 0.09 0.01 0.00 -0.24 -0.11 23 1 -0.05 0.10 0.26 0.07 -0.22 -0.20 -0.01 0.06 0.03 24 1 0.16 0.08 0.11 -0.25 -0.12 -0.09 0.05 -0.04 0.13 25 1 -0.10 0.01 0.02 0.11 -0.01 0.04 0.10 -0.03 0.02 26 1 -0.10 0.01 -0.02 0.11 -0.01 -0.04 -0.10 0.03 0.02 27 1 -0.05 0.10 -0.26 0.07 -0.22 0.20 0.01 -0.06 0.03 28 1 0.16 0.08 -0.11 -0.25 -0.12 0.09 -0.05 0.04 0.13 29 1 0.13 0.06 -0.10 0.04 0.09 -0.01 0.00 0.24 -0.11 30 1 -0.05 0.02 -0.06 0.04 -0.03 -0.08 -0.15 -0.01 -0.20 7 8 9 A' A" A' Frequencies -- 307.9081 385.2557 387.8080 Red. masses -- 1.7970 2.4749 3.7005 Frc consts -- 0.1004 0.2164 0.3279 IR Inten -- 0.0934 1.9511 1.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.08 -0.01 0.01 -0.02 -0.03 0.10 0.10 2 6 0.02 0.03 -0.06 -0.10 -0.04 -0.02 -0.10 0.05 0.06 3 6 -0.04 0.01 0.00 -0.02 0.13 -0.11 -0.02 -0.13 0.01 4 6 -0.02 -0.06 0.02 0.02 0.10 -0.02 -0.02 -0.11 0.03 5 6 -0.02 -0.05 0.01 -0.03 0.06 0.06 0.15 0.00 0.07 6 6 0.00 0.10 0.00 0.01 -0.01 0.06 0.02 0.04 0.16 7 1 0.03 0.24 -0.16 0.02 -0.06 0.13 -0.07 0.05 0.07 8 1 -0.12 0.20 0.16 0.06 -0.05 0.00 0.05 0.07 0.21 9 1 -0.10 -0.09 -0.05 -0.10 0.11 0.14 0.38 -0.01 0.04 10 1 0.00 -0.08 0.09 0.00 -0.03 0.08 0.08 0.22 -0.03 11 6 -0.02 -0.06 -0.02 -0.02 -0.10 -0.02 -0.02 -0.11 -0.03 12 6 -0.04 0.01 0.00 0.02 -0.13 -0.11 -0.02 -0.13 -0.01 13 6 0.02 0.03 0.06 0.10 0.04 -0.02 -0.10 0.05 -0.06 14 6 0.06 -0.04 -0.08 0.01 -0.01 -0.02 -0.03 0.10 -0.10 15 6 0.00 0.10 0.00 -0.01 0.01 0.06 0.02 0.04 -0.16 16 6 -0.02 -0.05 -0.01 0.03 -0.06 0.06 0.15 0.00 -0.07 17 1 -0.10 -0.09 0.05 0.10 -0.11 0.14 0.38 -0.01 -0.04 18 1 0.00 -0.08 -0.09 0.00 0.03 0.08 0.08 0.22 0.03 19 1 -0.12 0.20 -0.16 -0.06 0.05 0.00 0.05 0.07 -0.21 20 1 0.03 0.24 0.16 -0.02 0.06 0.13 -0.07 0.05 -0.07 21 1 0.18 0.04 -0.24 0.03 0.00 -0.04 -0.10 0.09 -0.08 22 1 0.03 -0.25 -0.12 -0.05 -0.02 -0.05 0.08 0.11 -0.04 23 1 -0.05 0.13 0.15 -0.04 0.25 0.19 -0.09 0.02 -0.06 24 1 0.16 0.02 0.13 0.43 0.15 -0.06 -0.10 0.10 -0.14 25 1 0.02 -0.07 -0.02 -0.13 -0.12 0.08 -0.10 -0.09 -0.04 26 1 0.02 -0.07 0.02 0.13 0.12 0.08 -0.10 -0.09 0.04 27 1 -0.05 0.13 -0.15 0.04 -0.25 0.19 -0.09 0.02 0.06 28 1 0.16 0.02 -0.13 -0.43 -0.15 -0.06 -0.10 0.10 0.14 29 1 0.03 -0.25 0.12 0.05 0.02 -0.05 0.08 0.11 0.04 30 1 0.18 0.04 0.24 -0.03 0.00 -0.04 -0.10 0.09 0.08 10 11 12 A' A" A" Frequencies -- 444.3999 444.5430 450.0660 Red. masses -- 2.6654 2.3681 3.2016 Frc consts -- 0.3101 0.2757 0.3821 IR Inten -- 1.8036 0.0033 0.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.03 -0.09 -0.04 -0.05 0.03 0.12 0.11 2 6 -0.08 0.01 0.01 -0.02 -0.02 -0.04 -0.09 0.06 0.05 3 6 -0.09 0.13 -0.01 0.05 -0.03 -0.07 0.00 0.02 -0.04 4 6 -0.04 -0.09 -0.01 0.08 -0.04 0.06 0.04 -0.08 -0.09 5 6 0.03 -0.03 -0.07 0.10 -0.01 0.02 0.15 -0.10 -0.05 6 6 0.08 -0.03 -0.09 -0.08 0.01 0.10 0.06 0.01 0.00 7 1 -0.01 -0.18 0.01 -0.05 0.16 -0.06 -0.10 -0.04 -0.07 8 1 0.19 -0.11 -0.21 -0.17 0.10 0.24 0.13 0.02 0.03 9 1 0.10 -0.07 -0.14 0.34 -0.02 0.00 0.23 -0.12 -0.09 10 1 0.02 0.08 -0.01 0.03 0.14 -0.19 0.13 0.00 -0.06 11 6 -0.04 -0.09 0.01 -0.08 0.04 0.06 -0.04 0.08 -0.09 12 6 -0.09 0.13 0.01 -0.05 0.03 -0.07 0.00 -0.02 -0.04 13 6 -0.08 0.01 -0.01 0.02 0.02 -0.04 0.09 -0.06 0.05 14 6 0.07 0.06 -0.03 0.09 0.04 -0.05 -0.03 -0.12 0.11 15 6 0.08 -0.03 0.09 0.08 -0.01 0.10 -0.06 -0.01 0.00 16 6 0.03 -0.03 0.07 -0.10 0.01 0.02 -0.15 0.10 -0.05 17 1 0.10 -0.07 0.14 -0.34 0.02 0.00 -0.23 0.12 -0.09 18 1 0.02 0.08 0.01 -0.03 -0.14 -0.19 -0.13 0.00 -0.06 19 1 0.19 -0.11 0.21 0.17 -0.10 0.24 -0.13 -0.02 0.03 20 1 -0.01 -0.18 -0.01 0.05 -0.16 -0.06 0.10 0.04 -0.07 21 1 0.16 0.12 -0.13 0.21 0.10 -0.16 -0.08 -0.17 0.21 22 1 0.02 -0.09 -0.09 -0.01 -0.12 -0.13 -0.04 0.04 0.13 23 1 0.03 -0.23 -0.07 0.03 -0.07 0.03 0.00 0.10 0.14 24 1 -0.34 -0.06 0.00 -0.02 0.02 -0.05 0.27 -0.04 0.09 25 1 0.06 -0.09 -0.06 -0.11 0.04 0.07 -0.08 0.13 -0.18 26 1 0.06 -0.09 0.06 0.11 -0.04 0.07 0.08 -0.13 -0.18 27 1 0.03 -0.23 0.07 -0.03 0.07 0.03 0.00 -0.10 0.14 28 1 -0.34 -0.06 0.00 0.02 -0.02 -0.05 -0.27 0.04 0.09 29 1 0.02 -0.09 0.09 0.01 0.12 -0.13 0.04 -0.04 0.13 30 1 0.16 0.12 0.13 -0.21 -0.10 -0.16 0.08 0.17 0.21 13 14 15 A" A' A" Frequencies -- 512.9080 538.9953 671.6195 Red. masses -- 3.0714 2.0658 2.3667 Frc consts -- 0.4761 0.3536 0.6290 IR Inten -- 1.3601 1.6311 0.7193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.07 -0.07 -0.03 0.03 -0.02 2 6 0.12 0.00 0.08 -0.01 -0.03 -0.07 -0.10 0.00 -0.08 3 6 0.12 0.10 0.00 -0.04 0.14 -0.02 0.01 -0.12 -0.03 4 6 0.14 0.02 0.10 0.02 -0.03 0.02 0.03 -0.05 0.14 5 6 0.00 -0.04 -0.07 0.06 -0.02 0.00 -0.01 0.02 0.02 6 6 -0.02 -0.04 -0.11 -0.02 -0.01 0.06 -0.01 0.03 -0.04 7 1 -0.04 -0.10 -0.04 0.04 0.15 -0.10 -0.04 -0.16 0.17 8 1 0.00 -0.08 -0.18 -0.13 0.09 0.21 0.13 -0.10 -0.24 9 1 -0.07 -0.07 -0.13 0.31 -0.02 -0.01 -0.06 -0.05 -0.10 10 1 0.02 -0.16 -0.11 -0.01 0.18 -0.14 0.00 -0.03 0.03 11 6 -0.14 -0.02 0.10 0.02 -0.03 -0.02 -0.03 0.05 0.14 12 6 -0.12 -0.10 0.00 -0.04 0.14 0.02 -0.01 0.12 -0.03 13 6 -0.12 0.00 0.08 -0.01 -0.03 0.07 0.10 0.00 -0.08 14 6 0.00 0.00 -0.01 -0.03 -0.07 0.07 0.03 -0.03 -0.02 15 6 0.02 0.04 -0.11 -0.02 -0.01 -0.06 0.01 -0.03 -0.04 16 6 0.00 0.04 -0.07 0.06 -0.02 0.00 0.01 -0.02 0.02 17 1 0.07 0.07 -0.13 0.31 -0.02 0.01 0.06 0.05 -0.10 18 1 -0.02 0.16 -0.11 -0.01 0.18 0.14 0.00 0.03 0.03 19 1 0.00 0.08 -0.18 -0.13 0.09 -0.21 -0.13 0.10 -0.24 20 1 0.04 0.10 -0.04 0.04 0.15 0.10 0.04 0.16 0.17 21 1 -0.04 0.01 -0.02 -0.15 -0.15 0.22 -0.13 -0.17 0.24 22 1 0.12 -0.03 0.05 0.06 0.12 0.15 0.03 0.32 0.03 23 1 -0.21 0.09 0.28 -0.01 0.00 0.05 0.07 0.08 -0.07 24 1 0.10 0.06 0.06 -0.03 -0.10 0.17 0.15 -0.05 0.02 25 1 -0.28 -0.02 0.20 0.15 -0.06 -0.04 -0.01 0.03 0.17 26 1 0.28 0.02 0.20 0.15 -0.06 0.04 0.01 -0.03 0.17 27 1 0.21 -0.09 0.28 -0.01 0.00 -0.05 -0.07 -0.08 -0.07 28 1 -0.10 -0.06 0.06 -0.03 -0.10 -0.17 -0.15 0.05 0.02 29 1 -0.12 0.03 0.05 0.06 0.12 -0.15 -0.03 -0.32 0.03 30 1 0.04 -0.01 -0.02 -0.15 -0.15 -0.22 0.13 0.17 0.24 16 17 18 A" A' A' Frequencies -- 706.0529 707.2190 777.5621 Red. masses -- 3.1424 2.8694 2.4156 Frc consts -- 0.9230 0.8456 0.8605 IR Inten -- 0.2069 0.0464 0.6506 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 0.01 0.05 0.01 0.02 -0.04 2 6 -0.05 0.01 -0.04 0.16 -0.01 0.14 0.03 -0.01 -0.06 3 6 -0.13 0.18 0.08 -0.02 0.05 0.03 0.04 0.00 -0.01 4 6 -0.07 -0.09 0.12 -0.12 -0.09 0.02 0.06 -0.10 0.11 5 6 -0.02 -0.06 -0.01 -0.08 0.01 0.00 -0.10 0.08 0.04 6 6 0.01 -0.03 -0.05 0.00 -0.01 0.00 -0.06 0.05 0.06 7 1 0.07 0.05 -0.11 0.03 0.02 -0.02 0.02 -0.13 0.35 8 1 -0.01 0.02 0.05 -0.05 0.01 0.03 0.07 -0.10 -0.17 9 1 0.35 -0.15 -0.15 0.12 -0.03 -0.06 0.00 0.02 -0.07 10 1 -0.13 0.30 -0.09 -0.13 0.25 0.02 -0.14 0.13 -0.05 11 6 0.07 0.09 0.12 -0.12 -0.09 -0.02 0.06 -0.10 -0.11 12 6 0.13 -0.18 0.08 -0.02 0.05 -0.03 0.04 0.00 0.01 13 6 0.05 -0.01 -0.04 0.16 -0.01 -0.14 0.03 -0.01 0.06 14 6 -0.03 0.04 -0.05 0.05 0.01 -0.05 0.01 0.02 0.04 15 6 -0.01 0.03 -0.05 0.00 -0.01 0.00 -0.06 0.05 -0.06 16 6 0.02 0.06 -0.01 -0.08 0.01 0.00 -0.10 0.08 -0.04 17 1 -0.35 0.15 -0.15 0.12 -0.03 0.06 0.00 0.02 0.07 18 1 0.13 -0.30 -0.09 -0.13 0.25 -0.02 -0.14 0.13 0.05 19 1 0.01 -0.02 0.05 -0.05 0.01 -0.03 0.07 -0.10 0.17 20 1 -0.07 -0.05 -0.11 0.03 0.02 0.02 0.02 -0.13 -0.35 21 1 -0.03 0.04 -0.05 -0.04 -0.12 0.20 0.10 0.08 -0.09 22 1 -0.01 0.03 -0.04 -0.05 0.35 -0.06 0.03 -0.16 0.02 23 1 0.04 0.08 -0.13 0.10 0.10 -0.08 0.10 -0.12 -0.03 24 1 0.11 0.06 -0.13 0.28 -0.02 -0.08 -0.13 -0.02 0.02 25 1 -0.10 0.16 0.06 -0.08 -0.08 -0.05 0.18 -0.07 -0.27 26 1 0.10 -0.16 0.06 -0.08 -0.08 0.05 0.18 -0.07 0.27 27 1 -0.04 -0.08 -0.13 0.10 0.10 0.08 0.10 -0.12 0.03 28 1 -0.11 -0.06 -0.13 0.28 -0.02 0.08 -0.13 -0.02 -0.02 29 1 0.01 -0.03 -0.04 -0.05 0.35 0.06 0.03 -0.16 -0.02 30 1 0.03 -0.04 -0.05 -0.04 -0.12 -0.20 0.10 0.08 0.09 19 20 21 A" A' A" Frequencies -- 798.0607 826.2935 839.2588 Red. masses -- 2.2674 1.6234 1.8048 Frc consts -- 0.8509 0.6531 0.7490 IR Inten -- 0.2541 0.4995 2.5112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.04 0.05 -0.02 0.06 0.05 0.07 2 6 -0.11 0.00 0.04 0.07 0.03 -0.05 0.00 -0.08 -0.03 3 6 -0.06 0.02 0.05 0.03 -0.02 0.00 -0.05 0.02 0.00 4 6 0.05 0.05 0.02 -0.04 0.04 -0.04 0.04 -0.01 0.01 5 6 0.11 0.00 -0.01 -0.04 -0.06 0.00 -0.01 -0.01 -0.06 6 6 0.07 0.00 -0.07 -0.04 -0.05 0.03 -0.06 0.04 0.07 7 1 0.05 0.02 -0.11 -0.03 0.08 -0.13 -0.18 -0.16 0.22 8 1 -0.02 0.00 -0.08 -0.03 0.07 0.22 0.02 -0.10 -0.14 9 1 -0.20 0.01 0.00 0.21 0.00 0.08 -0.09 -0.06 -0.15 10 1 0.21 -0.24 0.17 -0.13 0.13 -0.19 0.00 -0.13 -0.13 11 6 -0.05 -0.05 0.02 -0.04 0.04 0.04 -0.04 0.01 0.01 12 6 0.06 -0.02 0.05 0.03 -0.02 0.00 0.05 -0.02 0.00 13 6 0.11 0.00 0.04 0.07 0.03 0.05 0.00 0.08 -0.03 14 6 0.05 0.07 0.00 0.04 0.05 0.02 -0.06 -0.05 0.07 15 6 -0.07 0.00 -0.07 -0.04 -0.05 -0.03 0.06 -0.04 0.07 16 6 -0.11 0.00 -0.01 -0.04 -0.06 0.00 0.01 0.01 -0.06 17 1 0.20 -0.01 0.00 0.21 0.00 -0.08 0.09 0.06 -0.15 18 1 -0.21 0.24 0.17 -0.13 0.13 0.19 0.00 0.13 -0.13 19 1 0.02 0.00 -0.08 -0.03 0.07 -0.22 -0.02 0.10 -0.14 20 1 -0.05 -0.02 -0.11 -0.03 0.08 0.13 0.18 0.16 0.22 21 1 0.06 0.14 -0.13 0.02 0.16 -0.17 -0.04 0.07 -0.16 22 1 0.03 -0.06 -0.03 0.00 -0.14 -0.02 -0.16 -0.25 -0.02 23 1 0.26 -0.23 -0.11 0.21 -0.25 -0.05 0.10 0.00 -0.24 24 1 -0.19 0.00 -0.05 -0.23 0.05 -0.08 -0.19 0.10 -0.13 25 1 -0.08 -0.09 0.14 -0.09 0.00 0.15 -0.10 0.02 0.04 26 1 0.08 0.09 0.14 -0.09 0.00 -0.15 0.10 -0.02 0.04 27 1 -0.26 0.23 -0.11 0.21 -0.25 0.05 -0.10 0.00 -0.24 28 1 0.19 0.00 -0.05 -0.23 0.05 0.08 0.19 -0.10 -0.13 29 1 -0.03 0.06 -0.03 0.00 -0.14 0.02 0.16 0.25 -0.02 30 1 -0.06 -0.14 -0.13 0.02 0.16 0.17 0.04 -0.07 -0.16 22 23 24 A' A" A' Frequencies -- 842.4197 892.3801 916.6160 Red. masses -- 2.2586 1.8430 1.6198 Frc consts -- 0.9444 0.8647 0.8018 IR Inten -- 0.7658 1.6915 1.9447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.08 -0.05 -0.04 0.01 0.05 -0.04 0.03 2 6 -0.01 0.08 0.05 0.01 -0.01 0.05 -0.02 0.08 -0.02 3 6 0.04 0.00 0.00 0.04 0.04 -0.07 0.02 -0.02 0.00 4 6 -0.04 -0.03 0.04 -0.03 -0.10 -0.01 0.00 -0.04 0.00 5 6 0.00 0.03 0.09 -0.01 0.04 0.04 -0.03 0.06 -0.07 6 6 0.07 -0.02 -0.09 0.03 0.08 -0.01 0.03 -0.05 0.03 7 1 0.24 0.13 -0.14 0.05 -0.10 0.23 0.15 0.11 -0.07 8 1 0.01 0.07 0.05 0.13 -0.06 -0.23 -0.28 -0.01 0.07 9 1 0.09 0.02 0.08 0.01 -0.07 -0.14 -0.25 0.07 -0.04 10 1 -0.01 0.18 0.20 -0.01 0.17 0.19 0.04 -0.14 0.06 11 6 -0.04 -0.03 -0.04 0.03 0.10 -0.01 0.00 -0.04 0.00 12 6 0.04 0.00 0.00 -0.04 -0.04 -0.07 0.02 -0.02 0.00 13 6 -0.01 0.08 -0.05 -0.01 0.01 0.05 -0.02 0.08 0.02 14 6 -0.08 -0.09 0.08 0.05 0.04 0.01 0.05 -0.04 -0.03 15 6 0.07 -0.02 0.09 -0.03 -0.08 -0.01 0.03 -0.05 -0.03 16 6 0.00 0.03 -0.09 0.01 -0.04 0.04 -0.03 0.06 0.07 17 1 0.09 0.02 -0.08 -0.01 0.07 -0.14 -0.25 0.07 0.04 18 1 -0.01 0.18 -0.20 0.01 -0.17 0.19 0.04 -0.14 -0.06 19 1 0.01 0.07 -0.05 -0.13 0.06 -0.23 -0.28 -0.01 -0.07 20 1 0.24 0.13 0.14 -0.05 0.10 0.23 0.15 0.11 0.07 21 1 -0.02 0.02 -0.12 -0.05 0.11 -0.11 -0.25 -0.07 0.04 22 1 -0.20 -0.27 -0.01 0.08 -0.06 0.02 0.22 0.16 0.08 23 1 0.05 0.09 -0.26 0.04 -0.25 0.20 0.09 -0.10 -0.10 24 1 -0.14 0.10 -0.12 -0.13 0.08 -0.09 -0.24 0.04 -0.01 25 1 -0.02 -0.03 -0.07 0.00 0.16 -0.17 -0.07 0.03 -0.12 26 1 -0.02 -0.03 0.07 0.00 -0.16 -0.17 -0.07 0.03 0.12 27 1 0.05 0.09 0.26 -0.04 0.25 0.20 0.09 -0.10 0.10 28 1 -0.14 0.10 0.12 0.13 -0.08 -0.09 -0.24 0.04 0.01 29 1 -0.20 -0.27 0.01 -0.08 0.06 0.02 0.22 0.16 -0.08 30 1 -0.02 0.02 0.12 0.05 -0.11 -0.11 -0.25 -0.07 -0.04 25 26 27 A" A' A" Frequencies -- 939.1724 940.8988 944.0276 Red. masses -- 1.5796 2.1203 2.3573 Frc consts -- 0.8209 1.1059 1.2378 IR Inten -- 1.9610 2.2430 0.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.07 -0.06 0.05 0.05 -0.07 0.08 0.06 2 6 -0.01 0.06 -0.03 0.10 -0.03 -0.07 0.09 -0.08 -0.06 3 6 0.01 -0.03 -0.03 -0.03 0.00 -0.01 -0.03 0.02 -0.02 4 6 -0.04 -0.05 0.05 -0.02 -0.01 0.06 -0.06 0.00 0.02 5 6 -0.01 0.04 -0.05 0.10 0.03 0.06 0.09 0.01 0.08 6 6 0.03 -0.03 0.00 -0.05 -0.01 -0.06 -0.05 -0.01 -0.09 7 1 0.08 0.06 -0.08 -0.17 -0.02 -0.15 -0.25 -0.05 -0.19 8 1 -0.29 -0.03 -0.02 -0.17 -0.02 -0.08 -0.06 0.01 -0.06 9 1 -0.20 -0.03 -0.15 -0.11 0.03 0.06 0.00 0.03 0.13 10 1 0.06 -0.06 0.16 0.18 -0.09 0.27 0.13 0.03 0.27 11 6 0.04 0.05 0.05 -0.02 -0.01 -0.06 0.06 0.00 0.02 12 6 -0.01 0.03 -0.03 -0.03 0.00 0.01 0.03 -0.02 -0.02 13 6 0.01 -0.06 -0.03 0.10 -0.03 0.07 -0.09 0.08 -0.06 14 6 -0.04 0.02 0.07 -0.06 0.05 -0.05 0.07 -0.08 0.06 15 6 -0.03 0.03 0.00 -0.05 -0.01 0.06 0.05 0.01 -0.09 16 6 0.01 -0.04 -0.05 0.10 0.03 -0.06 -0.09 -0.01 0.08 17 1 0.20 0.03 -0.15 -0.11 0.03 -0.06 0.00 -0.03 0.13 18 1 -0.06 0.06 0.16 0.18 -0.09 -0.27 -0.13 -0.03 0.27 19 1 0.29 0.03 -0.02 -0.17 -0.02 0.08 0.06 -0.01 -0.06 20 1 -0.08 -0.06 -0.08 -0.17 -0.02 0.15 0.25 0.05 -0.19 21 1 0.29 0.09 -0.07 -0.17 0.05 -0.05 0.07 -0.06 0.02 22 1 -0.17 -0.24 -0.05 -0.18 0.13 -0.10 0.25 -0.15 0.14 23 1 -0.09 0.09 0.09 0.19 -0.24 0.06 -0.10 0.18 -0.15 24 1 0.20 -0.01 -0.04 -0.11 -0.08 0.07 -0.02 0.13 -0.12 25 1 0.12 0.04 0.03 -0.05 0.03 -0.14 0.11 -0.02 0.03 26 1 -0.12 -0.04 0.03 -0.05 0.03 0.14 -0.11 0.02 0.03 27 1 0.09 -0.09 0.09 0.19 -0.24 -0.06 0.10 -0.18 -0.15 28 1 -0.20 0.01 -0.04 -0.11 -0.08 -0.07 0.02 -0.13 -0.12 29 1 0.17 0.24 -0.05 -0.18 0.13 0.10 -0.25 0.15 0.14 30 1 -0.29 -0.09 -0.07 -0.17 0.05 0.05 -0.07 0.06 0.02 28 29 30 A' A" A' Frequencies -- 990.9466 999.2685 1057.3883 Red. masses -- 1.9303 2.2661 2.2978 Frc consts -- 1.1168 1.3332 1.5137 IR Inten -- 2.0978 3.6666 0.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 -0.03 -0.05 -0.08 -0.09 0.03 0.10 2 6 0.04 0.02 -0.03 0.06 0.03 -0.04 -0.02 -0.05 -0.08 3 6 0.05 0.03 -0.02 -0.03 0.06 0.10 0.06 -0.01 -0.02 4 6 -0.07 -0.05 -0.10 -0.01 -0.04 -0.04 0.04 -0.02 -0.08 5 6 0.05 0.00 -0.01 0.10 0.03 -0.02 -0.09 0.02 0.00 6 6 -0.02 0.08 0.06 -0.06 0.05 0.07 0.11 0.01 -0.02 7 1 -0.06 -0.10 0.25 -0.01 -0.06 0.24 0.22 0.07 -0.01 8 1 0.06 -0.06 -0.17 -0.09 -0.09 -0.15 0.11 0.06 0.06 9 1 -0.09 -0.06 -0.12 -0.19 -0.03 -0.11 0.06 0.01 -0.03 10 1 0.08 -0.04 0.10 0.18 -0.23 0.06 -0.12 0.23 0.09 11 6 -0.07 -0.05 0.10 0.01 0.04 -0.04 0.04 -0.02 0.08 12 6 0.05 0.03 0.02 0.03 -0.06 0.10 0.06 -0.01 0.02 13 6 0.04 0.02 0.03 -0.06 -0.03 -0.04 -0.02 -0.05 0.08 14 6 -0.04 -0.04 0.02 0.03 0.05 -0.08 -0.09 0.03 -0.10 15 6 -0.02 0.08 -0.06 0.06 -0.05 0.07 0.11 0.01 0.02 16 6 0.05 0.00 0.01 -0.10 -0.03 -0.02 -0.09 0.02 0.00 17 1 -0.09 -0.06 0.12 0.19 0.03 -0.11 0.06 0.01 0.03 18 1 0.08 -0.04 -0.10 -0.18 0.23 0.06 -0.12 0.23 -0.09 19 1 0.06 -0.06 0.17 0.09 0.09 -0.15 0.11 0.06 -0.06 20 1 -0.06 -0.10 -0.25 0.01 0.06 0.24 0.22 0.07 0.01 21 1 0.02 -0.04 0.02 0.04 -0.05 0.10 -0.23 -0.01 -0.02 22 1 0.05 -0.07 0.06 -0.06 0.24 -0.11 -0.19 0.20 -0.13 23 1 0.12 0.04 -0.22 -0.15 0.14 0.04 -0.02 -0.09 0.13 24 1 -0.12 -0.08 0.11 0.18 -0.05 0.08 -0.02 -0.14 0.20 25 1 -0.27 -0.09 0.33 0.13 0.04 -0.13 0.11 -0.09 0.19 26 1 -0.27 -0.09 -0.33 -0.13 -0.04 -0.13 0.11 -0.09 -0.19 27 1 0.12 0.04 0.22 0.15 -0.14 0.04 -0.02 -0.09 -0.13 28 1 -0.12 -0.08 -0.11 -0.18 0.05 0.08 -0.02 -0.14 -0.20 29 1 0.05 -0.07 -0.06 0.06 -0.24 -0.11 -0.19 0.20 0.13 30 1 0.02 -0.04 -0.02 -0.04 0.05 0.10 -0.23 -0.01 0.02 31 32 33 A" A' A" Frequencies -- 1063.5622 1067.2260 1075.2317 Red. masses -- 1.7789 1.9212 1.7873 Frc consts -- 1.1855 1.2892 1.2175 IR Inten -- 1.7142 0.3609 0.2304 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.04 0.09 -0.01 0.03 -0.05 0.01 0.00 2 6 -0.04 0.04 0.03 -0.07 0.04 -0.02 0.02 -0.02 -0.01 3 6 0.02 0.00 -0.02 0.06 -0.02 -0.01 0.01 0.02 -0.03 4 6 -0.04 0.01 0.02 0.01 0.00 -0.02 -0.10 0.03 0.07 5 6 0.04 -0.02 0.04 -0.02 -0.01 0.10 0.02 -0.05 -0.09 6 6 -0.10 -0.01 -0.03 -0.07 -0.01 -0.08 0.05 0.01 0.05 7 1 -0.35 -0.11 -0.11 -0.23 -0.08 -0.11 -0.06 -0.01 -0.01 8 1 -0.08 -0.04 -0.08 -0.18 -0.05 -0.16 0.28 0.06 0.14 9 1 0.04 0.03 0.14 0.14 -0.04 0.04 -0.05 -0.01 -0.01 10 1 0.04 0.01 0.06 -0.06 0.26 0.21 0.03 -0.18 -0.17 11 6 0.04 -0.01 0.02 0.01 0.00 0.02 0.10 -0.03 0.07 12 6 -0.02 0.00 -0.02 0.06 -0.02 0.01 -0.01 -0.02 -0.03 13 6 0.04 -0.04 0.03 -0.07 0.04 0.02 -0.02 0.02 -0.01 14 6 -0.10 0.01 -0.04 0.09 -0.01 -0.03 0.05 -0.01 0.00 15 6 0.10 0.01 -0.03 -0.07 -0.01 0.08 -0.05 -0.01 0.05 16 6 -0.04 0.02 0.04 -0.02 -0.01 -0.10 -0.02 0.05 -0.09 17 1 -0.04 -0.03 0.14 0.14 -0.04 -0.04 0.05 0.01 -0.01 18 1 -0.04 -0.01 0.06 -0.06 0.26 -0.21 -0.03 0.18 -0.17 19 1 0.08 0.04 -0.08 -0.18 -0.05 0.16 -0.28 -0.06 0.14 20 1 0.35 0.11 -0.11 -0.23 -0.08 0.11 0.06 0.01 -0.01 21 1 -0.26 0.07 -0.14 0.08 -0.11 0.16 -0.08 0.00 0.00 22 1 -0.26 0.04 -0.12 0.22 0.13 0.07 0.04 0.05 0.01 23 1 0.04 -0.17 0.18 -0.06 0.05 -0.03 -0.02 -0.14 0.19 24 1 0.00 -0.01 -0.02 -0.06 -0.04 0.13 -0.01 0.10 -0.13 25 1 0.17 -0.04 0.01 0.05 -0.08 0.19 0.39 -0.15 0.16 26 1 -0.17 0.04 0.01 0.05 -0.08 -0.19 -0.39 0.15 0.16 27 1 -0.04 0.17 0.18 -0.06 0.05 0.03 0.02 0.14 0.19 28 1 0.00 0.01 -0.02 -0.06 -0.04 -0.13 0.01 -0.10 -0.13 29 1 0.26 -0.04 -0.12 0.22 0.13 -0.07 -0.04 -0.05 0.01 30 1 0.26 -0.07 -0.14 0.08 -0.11 -0.16 0.08 0.00 0.00 34 35 36 A' A' A" Frequencies -- 1104.2723 1114.0242 1142.7933 Red. masses -- 2.2777 1.1404 2.0849 Frc consts -- 1.6364 0.8338 1.6042 IR Inten -- 0.2927 0.7703 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.05 -0.01 0.01 0.02 0.00 0.07 -0.05 2 6 0.02 0.06 -0.02 -0.01 0.01 -0.02 0.00 -0.09 0.06 3 6 -0.04 -0.05 0.00 0.05 -0.01 -0.02 0.00 0.07 -0.07 4 6 -0.01 0.11 0.13 -0.03 -0.01 0.02 -0.01 -0.08 0.02 5 6 0.00 -0.09 0.00 -0.01 0.00 -0.02 0.00 0.07 -0.04 6 6 0.03 0.06 -0.02 0.01 -0.01 0.00 0.00 -0.07 0.04 7 1 0.12 -0.03 0.15 -0.16 -0.03 -0.12 0.00 0.07 -0.13 8 1 0.07 -0.03 -0.16 0.24 0.07 0.14 -0.17 0.00 0.14 9 1 0.17 -0.24 -0.26 -0.01 0.12 0.19 -0.18 0.08 0.00 10 1 -0.06 -0.03 -0.21 -0.01 -0.06 -0.08 0.06 -0.04 0.13 11 6 -0.01 0.11 -0.13 -0.03 -0.01 -0.02 0.01 0.08 0.02 12 6 -0.04 -0.05 0.00 0.05 -0.01 0.02 0.00 -0.07 -0.07 13 6 0.02 0.06 0.02 -0.01 0.01 0.02 0.00 0.09 0.06 14 6 -0.01 -0.06 -0.05 -0.01 0.01 -0.02 0.00 -0.07 -0.05 15 6 0.03 0.06 0.02 0.01 -0.01 0.00 0.00 0.07 0.04 16 6 0.00 -0.09 0.00 -0.01 0.00 0.02 0.00 -0.07 -0.04 17 1 0.17 -0.24 0.26 -0.01 0.12 -0.19 0.18 -0.08 0.00 18 1 -0.06 -0.03 0.21 -0.01 -0.06 0.08 -0.06 0.04 0.13 19 1 0.07 -0.03 0.16 0.24 0.07 -0.14 0.17 0.00 0.14 20 1 0.12 -0.03 -0.15 -0.16 -0.03 0.12 0.00 -0.07 -0.13 21 1 -0.10 -0.13 0.10 0.18 -0.06 0.11 0.02 -0.19 0.18 22 1 -0.07 0.18 -0.05 -0.02 0.04 -0.02 -0.11 0.19 -0.07 23 1 0.11 -0.02 -0.17 0.00 0.14 -0.19 0.12 -0.12 -0.06 24 1 -0.17 -0.05 0.12 -0.04 -0.18 0.27 -0.26 -0.13 0.27 25 1 -0.06 0.04 0.05 -0.15 0.12 -0.25 0.01 0.07 0.05 26 1 -0.06 0.04 -0.05 -0.15 0.12 0.25 -0.01 -0.07 0.05 27 1 0.11 -0.02 0.17 0.00 0.14 0.19 -0.12 0.12 -0.06 28 1 -0.17 -0.05 -0.12 -0.04 -0.18 -0.27 0.26 0.13 0.27 29 1 -0.07 0.18 0.05 -0.02 0.04 0.02 0.11 -0.19 -0.07 30 1 -0.10 -0.13 -0.10 0.18 -0.06 -0.11 -0.02 0.19 0.18 37 38 39 A' A" A" Frequencies -- 1157.4714 1166.1922 1195.8377 Red. masses -- 1.4617 1.4179 2.0398 Frc consts -- 1.1538 1.1362 1.7186 IR Inten -- 0.6144 0.0119 17.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.03 0.00 0.00 -0.05 0.03 0.02 2 6 0.00 0.05 0.02 -0.02 0.03 0.02 -0.03 -0.03 -0.06 3 6 -0.05 0.00 0.02 -0.01 0.02 -0.01 0.11 0.03 0.11 4 6 0.07 -0.05 -0.02 0.06 -0.08 0.01 0.07 -0.03 -0.01 5 6 0.01 0.04 0.05 0.00 0.05 0.02 -0.04 0.04 -0.04 6 6 -0.04 -0.01 -0.02 -0.03 -0.02 -0.02 0.04 -0.02 0.00 7 1 0.20 0.05 0.10 0.18 0.06 0.04 -0.22 -0.03 -0.18 8 1 0.04 0.01 0.01 0.04 0.03 0.06 0.12 0.05 0.11 9 1 -0.01 0.11 0.18 -0.07 0.18 0.24 -0.05 0.13 0.12 10 1 -0.01 -0.15 -0.23 0.00 -0.19 -0.24 -0.02 0.14 0.20 11 6 0.07 -0.05 0.02 -0.06 0.08 0.01 -0.07 0.03 -0.01 12 6 -0.05 0.00 -0.02 0.01 -0.02 -0.01 -0.11 -0.03 0.11 13 6 0.00 0.05 -0.02 0.02 -0.03 0.02 0.03 0.03 -0.06 14 6 0.04 -0.02 0.01 -0.03 0.00 0.00 0.05 -0.03 0.02 15 6 -0.04 -0.01 0.02 0.03 0.02 -0.02 -0.04 0.02 0.00 16 6 0.01 0.04 -0.05 0.00 -0.05 0.02 0.04 -0.04 -0.04 17 1 -0.01 0.11 -0.18 0.07 -0.18 0.24 0.05 -0.13 0.12 18 1 -0.01 -0.15 0.23 0.00 0.19 -0.24 0.02 -0.14 0.20 19 1 0.04 0.01 -0.01 -0.04 -0.03 0.06 -0.12 -0.05 0.11 20 1 0.20 0.05 -0.10 -0.18 -0.06 0.04 0.22 0.03 -0.18 21 1 0.14 -0.07 0.10 -0.14 0.04 -0.08 -0.02 0.00 -0.01 22 1 -0.29 0.12 -0.15 0.24 -0.10 0.13 -0.24 0.09 -0.12 23 1 0.02 -0.12 0.12 0.02 0.05 -0.08 0.04 -0.05 0.02 24 1 -0.06 -0.06 0.11 0.04 0.08 -0.14 0.06 0.18 -0.27 25 1 -0.25 -0.04 0.19 0.29 0.05 -0.13 0.06 0.08 -0.21 26 1 -0.25 -0.04 -0.19 -0.29 -0.05 -0.13 -0.06 -0.08 -0.21 27 1 0.02 -0.12 -0.12 -0.02 -0.05 -0.08 -0.04 0.05 0.02 28 1 -0.06 -0.06 -0.11 -0.04 -0.08 -0.14 -0.06 -0.18 -0.27 29 1 -0.29 0.12 0.15 -0.24 0.10 0.13 0.24 -0.09 -0.12 30 1 0.14 -0.07 -0.10 0.14 -0.04 -0.08 0.02 0.00 -0.01 40 41 42 A' A" A' Frequencies -- 1211.1647 1229.8761 1259.9259 Red. masses -- 1.6300 1.4081 1.8226 Frc consts -- 1.4088 1.2549 1.7046 IR Inten -- 0.5519 0.3319 1.3374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 0.01 0.01 0.03 0.01 -0.01 2 6 0.03 0.05 -0.01 -0.03 -0.04 0.00 -0.05 0.00 0.02 3 6 -0.05 -0.05 0.00 0.05 0.04 -0.01 0.13 0.03 -0.01 4 6 -0.03 0.01 -0.12 0.03 0.07 0.03 -0.10 0.01 -0.02 5 6 0.01 -0.01 0.01 0.00 -0.04 0.04 0.04 -0.04 0.02 6 6 -0.02 0.04 0.00 0.01 0.01 -0.02 -0.03 0.00 0.00 7 1 -0.06 -0.05 0.07 0.13 0.03 0.05 0.25 0.05 0.16 8 1 0.13 0.01 -0.03 -0.17 -0.05 -0.13 -0.14 -0.04 -0.08 9 1 0.02 0.07 0.13 0.11 -0.14 -0.14 0.03 -0.10 -0.08 10 1 0.00 0.02 -0.01 -0.03 0.00 -0.08 0.01 -0.06 -0.08 11 6 -0.03 0.01 0.12 -0.03 -0.07 0.03 -0.10 0.01 0.02 12 6 -0.05 -0.05 0.00 -0.05 -0.04 -0.01 0.13 0.03 0.01 13 6 0.03 0.05 0.01 0.03 0.04 0.00 -0.05 0.00 -0.02 14 6 0.01 -0.05 -0.01 -0.01 -0.01 0.01 0.03 0.01 0.01 15 6 -0.02 0.04 0.00 -0.01 -0.01 -0.02 -0.03 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.04 0.04 0.04 -0.04 -0.02 17 1 0.02 0.07 -0.13 -0.11 0.14 -0.14 0.03 -0.10 0.08 18 1 0.00 0.02 0.01 0.03 0.00 -0.08 0.01 -0.06 0.08 19 1 0.13 0.01 0.03 0.17 0.05 -0.13 -0.14 -0.04 0.08 20 1 -0.06 -0.05 -0.07 -0.13 -0.03 0.05 0.25 0.05 -0.16 21 1 0.06 -0.11 0.09 0.17 -0.06 0.08 0.00 0.01 0.00 22 1 -0.11 0.08 -0.05 -0.08 0.01 -0.03 -0.17 0.05 -0.08 23 1 0.10 -0.08 -0.04 0.08 0.02 -0.14 -0.10 -0.17 0.34 24 1 -0.09 0.06 -0.05 -0.07 -0.04 0.09 0.04 -0.02 0.05 25 1 0.52 0.02 -0.26 0.41 -0.04 -0.32 -0.03 0.14 -0.32 26 1 0.52 0.02 0.26 -0.41 0.04 -0.32 -0.03 0.14 0.32 27 1 0.10 -0.08 0.04 -0.08 -0.02 -0.14 -0.10 -0.17 -0.34 28 1 -0.09 0.06 0.05 0.07 0.04 0.09 0.04 -0.02 -0.05 29 1 -0.11 0.08 0.05 0.08 -0.01 -0.03 -0.17 0.05 0.08 30 1 0.06 -0.11 -0.09 -0.17 0.06 0.08 0.00 0.01 0.00 43 44 45 A" A' A" Frequencies -- 1270.8313 1277.7173 1293.0417 Red. masses -- 1.3747 1.2827 1.3105 Frc consts -- 1.3081 1.2338 1.2910 IR Inten -- 4.9887 0.4633 1.5058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 -0.02 -0.06 0.03 0.00 0.05 0.01 2 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.02 -0.04 -0.03 3 6 -0.03 0.03 -0.02 0.02 0.03 0.02 -0.06 -0.02 0.03 4 6 0.03 -0.04 0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 5 6 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.05 6 6 0.02 0.06 -0.04 0.01 0.05 -0.02 0.01 -0.01 -0.03 7 1 -0.13 -0.06 -0.01 -0.19 -0.08 -0.02 0.13 0.05 -0.01 8 1 0.16 0.03 -0.08 0.24 0.05 -0.01 -0.17 -0.03 -0.09 9 1 0.06 0.18 0.33 0.05 0.09 0.17 0.03 0.01 0.04 10 1 -0.05 -0.02 -0.13 -0.03 0.05 0.02 -0.03 -0.13 -0.26 11 6 -0.03 0.04 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 12 6 0.03 -0.03 -0.02 0.02 0.03 -0.02 0.06 0.02 0.03 13 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.02 0.04 -0.03 14 6 0.01 0.05 0.04 -0.02 -0.06 -0.03 0.00 -0.05 0.01 15 6 -0.02 -0.06 -0.04 0.01 0.05 0.02 -0.01 0.01 -0.03 16 6 0.02 0.02 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.05 17 1 -0.06 -0.18 0.33 0.05 0.09 -0.17 -0.03 -0.01 0.04 18 1 0.05 0.02 -0.13 -0.03 0.05 -0.02 0.03 0.13 -0.26 19 1 -0.16 -0.03 -0.08 0.24 0.05 0.01 0.17 0.03 -0.09 20 1 0.13 0.06 -0.01 -0.19 -0.08 0.02 -0.13 -0.05 -0.01 21 1 0.22 0.05 0.03 -0.14 -0.10 0.03 0.12 -0.11 0.10 22 1 -0.21 -0.02 -0.09 0.13 0.00 0.06 -0.16 0.03 -0.07 23 1 -0.03 0.02 0.00 0.00 -0.21 0.27 -0.03 -0.27 0.39 24 1 0.01 -0.21 0.31 -0.02 0.19 -0.25 -0.01 0.13 -0.16 25 1 0.10 -0.02 0.09 -0.25 0.08 -0.07 -0.09 0.04 -0.02 26 1 -0.10 0.02 0.09 -0.25 0.08 0.07 0.09 -0.04 -0.02 27 1 0.03 -0.02 0.00 0.00 -0.21 -0.27 0.03 0.27 0.39 28 1 -0.01 0.21 0.31 -0.02 0.19 0.25 0.01 -0.13 -0.16 29 1 0.21 0.02 -0.09 0.13 0.00 -0.06 0.16 -0.03 -0.07 30 1 -0.22 -0.05 0.03 -0.14 -0.10 -0.03 -0.12 0.11 0.10 46 47 48 A' A" A' Frequencies -- 1293.7130 1314.0400 1350.0875 Red. masses -- 1.3236 1.5943 1.4377 Frc consts -- 1.3052 1.6219 1.5439 IR Inten -- 0.8883 1.9344 3.6051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.02 0.00 -0.01 0.01 -0.03 2 6 0.00 0.05 0.03 -0.03 -0.01 0.02 0.02 0.03 0.08 3 6 0.01 -0.01 0.01 0.11 0.02 0.02 -0.05 -0.02 0.02 4 6 0.01 0.02 0.03 -0.07 -0.04 -0.04 0.05 0.01 -0.04 5 6 0.00 0.01 -0.06 0.02 -0.05 -0.01 -0.01 -0.05 -0.02 6 6 0.00 -0.03 0.06 -0.03 0.02 -0.02 -0.01 0.02 0.00 7 1 -0.14 -0.03 -0.05 0.29 0.06 0.17 0.06 0.01 0.06 8 1 0.09 0.02 0.15 -0.15 -0.05 -0.14 -0.06 -0.03 -0.09 9 1 -0.08 -0.08 -0.21 0.04 0.10 0.25 0.09 0.02 0.10 10 1 0.05 0.17 0.36 0.00 0.01 -0.01 -0.01 0.14 0.18 11 6 0.01 0.02 -0.03 0.07 0.04 -0.04 0.05 0.01 0.04 12 6 0.01 -0.01 -0.01 -0.11 -0.02 0.02 -0.05 -0.02 -0.02 13 6 0.00 0.05 -0.03 0.03 0.01 0.02 0.02 0.03 -0.08 14 6 -0.01 -0.02 0.03 0.00 -0.02 0.00 -0.01 0.01 0.03 15 6 0.00 -0.03 -0.06 0.03 -0.02 -0.02 -0.01 0.02 0.00 16 6 0.00 0.01 0.06 -0.02 0.05 -0.01 -0.01 -0.05 0.02 17 1 -0.08 -0.08 0.21 -0.04 -0.10 0.25 0.09 0.02 -0.10 18 1 0.05 0.17 -0.36 0.00 -0.01 -0.01 -0.01 0.14 -0.18 19 1 0.09 0.02 -0.15 0.15 0.05 -0.14 -0.06 -0.03 0.09 20 1 -0.14 -0.03 0.05 -0.29 -0.06 0.17 0.06 0.01 -0.06 21 1 0.24 -0.07 0.11 0.08 -0.06 0.06 -0.17 0.11 -0.15 22 1 -0.21 -0.01 -0.08 -0.08 0.02 -0.04 0.16 -0.09 0.11 23 1 0.01 -0.17 0.20 0.07 0.06 -0.16 0.03 -0.09 0.07 24 1 -0.04 -0.03 0.07 -0.04 0.11 -0.15 0.04 -0.27 0.35 25 1 0.02 -0.03 0.09 -0.06 -0.10 0.37 -0.12 0.14 -0.17 26 1 0.02 -0.03 -0.09 0.06 0.10 0.37 -0.12 0.14 0.17 27 1 0.01 -0.17 -0.20 -0.07 -0.06 -0.16 0.03 -0.09 -0.07 28 1 -0.04 -0.03 -0.07 0.04 -0.11 -0.15 0.04 -0.27 -0.35 29 1 -0.21 -0.01 0.08 0.08 -0.02 -0.04 0.16 -0.09 -0.11 30 1 0.24 -0.07 -0.11 -0.08 0.06 0.06 -0.17 0.11 0.15 49 50 51 A" A" A' Frequencies -- 1351.5091 1365.4263 1368.9978 Red. masses -- 1.6497 1.3573 1.2794 Frc consts -- 1.7754 1.4910 1.4128 IR Inten -- 11.6962 1.4197 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.02 -0.02 2 6 0.03 0.01 0.03 0.01 0.04 0.10 0.00 0.03 0.05 3 6 -0.09 -0.02 -0.01 -0.01 -0.02 -0.03 0.02 -0.01 0.00 4 6 0.11 -0.02 -0.03 -0.01 0.00 0.01 -0.04 -0.01 0.02 5 6 -0.03 -0.05 -0.03 0.00 0.02 0.02 0.01 0.05 0.04 6 6 0.00 0.01 0.02 0.01 0.02 -0.01 0.02 0.00 -0.01 7 1 0.03 -0.01 0.06 -0.20 -0.04 -0.10 -0.21 -0.03 -0.15 8 1 -0.09 -0.02 -0.03 0.17 0.03 0.00 0.17 0.03 0.04 9 1 0.09 -0.02 0.02 -0.04 -0.02 -0.05 -0.09 -0.03 -0.11 10 1 -0.02 0.23 0.35 -0.02 -0.06 -0.15 -0.01 -0.15 -0.27 11 6 -0.11 0.02 -0.03 0.01 0.00 0.01 -0.04 -0.01 -0.02 12 6 0.09 0.02 -0.01 0.01 0.02 -0.03 0.02 -0.01 0.00 13 6 -0.03 -0.01 0.03 -0.01 -0.04 0.10 0.00 0.03 -0.05 14 6 -0.01 -0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.02 0.02 15 6 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.02 0.00 0.01 16 6 0.03 0.05 -0.03 0.00 -0.02 0.02 0.01 0.05 -0.04 17 1 -0.09 0.02 0.02 0.04 0.02 -0.05 -0.09 -0.03 0.11 18 1 0.02 -0.23 0.35 0.02 0.06 -0.15 -0.01 -0.15 0.27 19 1 0.09 0.02 -0.03 -0.17 -0.03 0.00 0.17 0.03 -0.04 20 1 -0.03 0.01 0.06 0.20 0.04 -0.10 -0.21 -0.03 0.15 21 1 0.06 -0.08 0.09 0.33 -0.10 0.18 -0.22 0.05 -0.10 22 1 0.01 0.02 -0.01 -0.11 0.08 -0.08 0.09 -0.06 0.06 23 1 -0.04 -0.03 0.09 -0.01 0.18 -0.18 0.01 -0.15 0.15 24 1 -0.01 0.13 -0.16 -0.08 0.21 -0.28 0.05 -0.15 0.20 25 1 0.33 -0.21 0.23 -0.05 0.04 -0.05 0.20 -0.15 0.16 26 1 -0.33 0.21 0.23 0.05 -0.04 -0.05 0.20 -0.15 -0.16 27 1 0.04 0.03 0.09 0.01 -0.18 -0.18 0.01 -0.15 -0.15 28 1 0.01 -0.13 -0.16 0.08 -0.21 -0.28 0.05 -0.15 -0.20 29 1 -0.01 -0.02 -0.01 0.11 -0.08 -0.08 0.09 -0.06 -0.06 30 1 -0.06 0.08 0.09 -0.33 0.10 0.18 -0.22 0.05 0.10 52 53 54 A" A' A" Frequencies -- 1375.2320 1380.7770 1391.7214 Red. masses -- 1.4193 1.3887 1.5455 Frc consts -- 1.5816 1.5599 1.7636 IR Inten -- 0.0400 2.5841 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.07 -0.03 -0.05 -0.06 0.02 0.03 2 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.04 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.04 4 6 -0.02 0.02 0.05 0.02 0.00 -0.02 -0.01 0.04 0.06 5 6 -0.01 -0.04 -0.06 -0.02 0.00 0.01 0.02 -0.03 -0.06 6 6 0.06 0.04 0.05 0.06 0.03 0.05 -0.04 -0.01 -0.02 7 1 -0.18 -0.04 -0.03 -0.36 -0.10 -0.11 0.29 0.09 0.11 8 1 -0.29 -0.10 -0.19 -0.18 -0.05 -0.09 0.07 0.00 -0.01 9 1 0.03 0.18 0.31 0.01 -0.03 -0.04 0.04 0.12 0.21 10 1 0.00 0.02 0.05 -0.05 0.03 -0.04 0.06 0.02 0.16 11 6 0.02 -0.02 0.05 0.02 0.00 0.02 0.01 -0.04 0.06 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.02 -0.04 13 6 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.04 14 6 -0.03 0.01 -0.04 0.07 -0.03 0.05 0.06 -0.02 0.03 15 6 -0.06 -0.04 0.05 0.06 0.03 -0.05 0.04 0.01 -0.02 16 6 0.01 0.04 -0.06 -0.02 0.00 -0.01 -0.02 0.03 -0.06 17 1 -0.03 -0.18 0.31 0.01 -0.03 0.04 -0.04 -0.12 0.21 18 1 0.00 -0.02 0.05 -0.05 0.03 0.04 -0.06 -0.02 0.16 19 1 0.29 0.10 -0.19 -0.18 -0.05 0.09 -0.07 0.00 -0.01 20 1 0.18 0.04 -0.03 -0.36 -0.10 0.11 -0.29 -0.09 0.11 21 1 0.08 -0.06 0.08 -0.22 0.07 -0.12 -0.17 0.02 -0.05 22 1 0.28 -0.05 0.11 -0.37 0.08 -0.17 -0.29 0.06 -0.15 23 1 0.02 -0.05 0.04 -0.04 0.10 -0.08 -0.05 0.11 -0.06 24 1 0.00 0.02 -0.03 -0.01 0.02 -0.02 -0.04 0.04 -0.05 25 1 -0.12 0.12 -0.21 -0.12 0.07 -0.08 -0.11 0.13 -0.29 26 1 0.12 -0.12 -0.21 -0.12 0.07 0.08 0.11 -0.13 -0.29 27 1 -0.02 0.05 0.04 -0.04 0.10 0.08 0.05 -0.11 -0.06 28 1 0.00 -0.02 -0.03 -0.01 0.02 0.02 0.04 -0.04 -0.05 29 1 -0.28 0.05 0.11 -0.37 0.08 0.17 0.29 -0.06 -0.15 30 1 -0.08 0.06 0.08 -0.22 0.07 0.12 0.17 -0.02 -0.05 55 56 57 A' A" A' Frequencies -- 1393.4240 1394.9529 1395.2476 Red. masses -- 1.5157 1.4900 1.3490 Frc consts -- 1.7339 1.7083 1.5472 IR Inten -- 1.2543 6.8852 0.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.02 -0.09 0.02 0.01 0.03 -0.01 0.01 2 6 -0.02 -0.02 -0.01 0.03 0.03 0.03 0.00 -0.01 -0.01 3 6 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.00 4 6 -0.03 0.01 0.05 0.01 -0.02 -0.01 0.04 0.00 -0.06 5 6 0.02 -0.02 -0.07 -0.03 0.00 0.03 0.01 0.03 0.05 6 6 -0.07 0.01 -0.01 0.09 0.00 0.02 -0.06 -0.03 -0.03 7 1 0.13 0.04 0.12 -0.15 -0.03 -0.12 0.06 0.01 0.02 8 1 0.26 0.04 0.06 -0.36 -0.08 -0.14 0.32 0.10 0.20 9 1 -0.03 0.16 0.23 0.05 -0.03 -0.02 -0.06 -0.23 -0.39 10 1 0.06 0.07 0.20 -0.05 -0.08 -0.18 0.00 0.05 0.03 11 6 -0.03 0.01 -0.05 -0.01 0.02 -0.01 0.04 0.00 0.06 12 6 0.02 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 0.00 13 6 -0.02 -0.02 0.01 -0.03 -0.03 0.03 0.00 -0.01 0.01 14 6 0.08 -0.02 0.02 0.09 -0.02 0.01 0.03 -0.01 -0.01 15 6 -0.07 0.01 0.01 -0.09 0.00 0.02 -0.06 -0.03 0.03 16 6 0.02 -0.02 0.07 0.03 0.00 0.03 0.01 0.03 -0.05 17 1 -0.03 0.16 -0.23 -0.05 0.03 -0.02 -0.06 -0.23 0.39 18 1 0.06 0.07 -0.20 0.05 0.08 -0.18 0.00 0.05 -0.03 19 1 0.26 0.04 -0.06 0.36 0.08 -0.14 0.32 0.10 -0.20 20 1 0.13 0.04 -0.12 0.15 0.03 -0.12 0.06 0.01 -0.02 21 1 -0.32 0.09 -0.16 -0.35 0.08 -0.14 -0.16 0.01 -0.04 22 1 -0.13 0.09 -0.08 -0.13 0.09 -0.09 0.02 0.01 -0.01 23 1 -0.03 0.08 -0.10 -0.03 0.13 -0.17 0.00 0.07 -0.10 24 1 0.04 -0.01 0.01 0.04 0.02 -0.02 0.01 0.02 -0.04 25 1 0.12 -0.12 0.16 0.05 -0.04 0.10 -0.14 0.14 -0.17 26 1 0.12 -0.12 -0.16 -0.05 0.04 0.10 -0.14 0.14 0.17 27 1 -0.03 0.08 0.10 0.03 -0.13 -0.17 0.00 0.07 0.10 28 1 0.04 -0.01 -0.01 -0.04 -0.02 -0.02 0.01 0.02 0.04 29 1 -0.13 0.09 0.08 0.13 -0.09 -0.09 0.02 0.01 0.01 30 1 -0.32 0.09 0.16 0.35 -0.08 -0.14 -0.16 0.01 0.04 58 59 60 A" A' A" Frequencies -- 1502.5117 1505.7801 1510.4602 Red. masses -- 1.0996 1.0923 1.1007 Frc consts -- 1.4626 1.4592 1.4796 IR Inten -- 0.7361 3.5705 2.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 2 6 0.05 -0.02 0.02 0.05 -0.02 0.02 0.02 0.00 0.01 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.04 -0.04 0.01 6 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 7 1 -0.02 -0.08 0.07 -0.02 -0.09 0.08 0.03 0.04 -0.03 8 1 -0.02 0.06 0.09 -0.03 0.07 0.10 0.01 -0.03 -0.04 9 1 0.07 0.00 -0.01 0.04 0.00 -0.01 -0.46 0.00 0.04 10 1 0.02 -0.06 0.03 0.01 -0.04 0.01 -0.12 0.41 -0.20 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 13 6 -0.05 0.02 0.02 0.05 -0.02 -0.02 -0.02 0.00 0.01 14 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 16 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 0.04 0.01 17 1 -0.07 0.00 -0.01 0.04 0.00 0.01 0.46 0.00 0.04 18 1 -0.02 0.06 0.03 0.01 -0.04 -0.01 0.12 -0.41 -0.20 19 1 0.02 -0.06 0.09 -0.03 0.07 -0.10 -0.01 0.03 -0.04 20 1 0.02 0.08 0.07 -0.02 -0.09 -0.08 -0.03 -0.04 -0.03 21 1 -0.04 -0.05 0.11 0.04 0.05 -0.10 0.05 0.05 -0.11 22 1 -0.03 -0.12 -0.04 0.03 0.11 0.04 0.01 0.13 0.03 23 1 0.20 -0.34 -0.26 -0.19 0.33 0.26 0.04 -0.09 -0.06 24 1 0.45 0.09 0.05 -0.45 -0.10 -0.04 0.11 0.02 0.01 25 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 -0.02 26 1 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.02 27 1 -0.20 0.34 -0.26 -0.19 0.33 -0.26 -0.04 0.09 -0.06 28 1 -0.45 -0.09 0.05 -0.45 -0.10 0.04 -0.11 -0.02 0.01 29 1 0.03 0.12 -0.04 0.03 0.11 -0.04 -0.01 -0.13 0.03 30 1 0.04 0.05 0.11 0.04 0.05 0.10 -0.05 -0.05 -0.11 61 62 63 A' A" A' Frequencies -- 1515.7448 1517.6049 1518.4355 Red. masses -- 1.0959 1.0861 1.0846 Frc consts -- 1.4835 1.4738 1.4734 IR Inten -- 1.5374 3.0641 7.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.00 2 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.03 -0.03 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 6 6 0.01 0.00 -0.01 -0.02 -0.01 0.04 0.02 0.01 -0.04 7 1 0.01 -0.05 0.07 0.05 0.27 -0.27 -0.06 -0.29 0.28 8 1 -0.06 0.04 0.05 0.18 -0.20 -0.27 -0.19 0.21 0.30 9 1 -0.35 0.02 0.06 -0.04 -0.02 -0.02 0.22 0.01 -0.01 10 1 -0.09 0.31 -0.15 -0.02 0.04 -0.02 0.06 -0.19 0.09 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 14 6 0.01 0.03 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 15 6 0.01 0.00 0.01 0.02 0.01 0.04 0.02 0.01 0.04 16 6 0.03 -0.03 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 17 1 -0.35 0.02 -0.06 0.04 0.02 -0.02 0.22 0.01 0.01 18 1 -0.09 0.31 0.15 0.02 -0.04 -0.02 0.06 -0.19 -0.09 19 1 -0.06 0.04 -0.05 -0.18 0.20 -0.27 -0.19 0.21 -0.30 20 1 0.01 -0.05 -0.07 -0.05 -0.27 -0.27 -0.06 -0.29 -0.28 21 1 -0.16 -0.12 0.26 -0.17 -0.11 0.24 -0.10 -0.05 0.12 22 1 -0.03 -0.31 -0.08 -0.03 -0.30 -0.07 -0.02 -0.16 -0.04 23 1 -0.03 0.07 0.05 0.01 -0.01 0.00 0.04 -0.07 -0.05 24 1 -0.09 -0.03 0.00 0.02 -0.01 0.02 0.09 0.01 0.03 25 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 0.02 26 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.02 27 1 -0.03 0.07 -0.05 -0.01 0.01 0.00 0.04 -0.07 0.05 28 1 -0.09 -0.03 0.00 -0.02 0.01 0.02 0.09 0.01 -0.03 29 1 -0.03 -0.31 0.08 0.03 0.30 -0.07 -0.02 -0.16 0.04 30 1 -0.16 -0.12 -0.26 0.17 0.11 0.24 -0.10 -0.05 -0.12 64 65 66 A" A' A' Frequencies -- 1527.1412 1529.0787 1774.8961 Red. masses -- 1.0960 1.0956 10.0218 Frc consts -- 1.5060 1.5093 18.6012 IR Inten -- 0.5404 3.1560 2.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.02 0.03 0.01 0.00 0.00 -0.01 2 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.02 -0.11 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.02 0.62 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 5 6 -0.02 0.01 0.00 -0.03 0.02 -0.01 0.02 0.00 0.00 6 6 -0.02 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 0.00 7 1 0.04 0.21 -0.19 0.03 0.18 -0.16 0.01 0.00 0.01 8 1 0.14 -0.15 -0.22 0.12 -0.12 -0.18 0.00 0.00 0.00 9 1 0.16 0.00 -0.01 0.27 0.00 -0.03 -0.03 0.01 0.02 10 1 0.04 -0.13 0.08 0.07 -0.23 0.13 0.01 -0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.02 -0.62 13 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.02 0.11 14 6 -0.02 -0.03 0.02 0.02 0.03 -0.01 0.00 0.00 0.01 15 6 0.02 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 16 6 0.02 -0.01 0.00 -0.03 0.02 0.01 0.02 0.00 0.00 17 1 -0.16 0.00 -0.01 0.27 0.00 0.03 -0.03 0.01 -0.02 18 1 -0.04 0.13 0.08 0.07 -0.23 -0.13 0.01 -0.02 0.03 19 1 -0.14 0.15 -0.22 0.12 -0.12 0.18 0.00 0.00 0.00 20 1 -0.04 -0.21 -0.19 0.03 0.18 0.16 0.01 0.00 -0.01 21 1 0.18 0.13 -0.27 -0.17 -0.12 0.25 0.00 0.03 -0.05 22 1 0.05 0.32 0.10 -0.05 -0.30 -0.09 -0.03 0.05 0.01 23 1 0.05 -0.10 -0.07 -0.05 0.09 0.06 0.01 0.04 -0.18 24 1 0.13 0.03 0.01 -0.12 -0.03 -0.01 -0.05 -0.07 0.14 25 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.13 -0.06 -0.02 26 1 0.00 0.00 0.01 0.01 0.00 0.01 0.13 -0.06 0.02 27 1 -0.05 0.10 -0.07 -0.05 0.09 -0.06 0.01 0.04 0.18 28 1 -0.13 -0.03 0.01 -0.12 -0.03 0.01 -0.05 -0.07 -0.14 29 1 -0.05 -0.32 0.10 -0.05 -0.30 0.09 -0.03 0.05 -0.01 30 1 -0.18 -0.13 -0.27 -0.17 -0.12 -0.25 0.00 0.03 0.05 67 68 69 A" A' A" Frequencies -- 2997.6169 3005.6617 3005.8278 Red. masses -- 1.0826 1.0707 1.0689 Frc consts -- 5.7316 5.6989 5.6899 IR Inten -- 13.1614 37.9424 30.2299 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 -0.01 0.01 2 6 0.00 -0.01 0.00 -0.02 0.04 -0.02 -0.02 0.04 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.05 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 -0.01 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 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 8 1 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 0.04 -0.02 9 1 0.00 0.06 -0.03 0.00 -0.02 0.01 0.00 0.01 0.00 10 1 0.05 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.02 0.04 0.02 0.02 -0.04 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.04 -0.02 20 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 21 1 0.00 0.01 0.01 0.00 0.07 0.04 0.00 -0.07 -0.04 22 1 0.00 0.00 0.01 -0.02 -0.01 0.03 0.02 0.01 -0.03 23 1 0.03 0.01 0.01 0.15 0.07 0.06 -0.17 -0.08 -0.06 24 1 0.02 -0.10 -0.07 0.10 -0.51 -0.36 -0.11 0.53 0.38 25 1 0.16 0.62 0.25 0.06 0.23 0.10 0.03 0.11 0.05 26 1 -0.16 -0.62 0.25 0.06 0.23 -0.10 -0.03 -0.11 0.05 27 1 -0.03 -0.01 0.01 0.15 0.07 -0.06 0.17 0.08 -0.06 28 1 -0.02 0.10 -0.07 0.10 -0.51 0.36 0.11 -0.53 0.38 29 1 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 30 1 0.00 -0.01 0.01 0.00 0.07 -0.04 0.00 0.07 -0.04 70 71 72 A' A" A' Frequencies -- 3011.7327 3020.8680 3021.3467 Red. masses -- 1.0814 1.0672 1.0677 Frc consts -- 5.7790 5.7380 5.7427 IR Inten -- 74.4399 53.5871 17.4485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 2 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.01 0.03 -0.04 -0.01 -0.03 0.04 7 1 -0.02 0.04 0.03 -0.11 0.19 0.13 0.11 -0.18 -0.13 8 1 0.00 -0.12 0.07 -0.01 -0.54 0.33 0.01 0.53 -0.32 9 1 0.00 -0.03 0.02 0.00 0.06 -0.04 0.00 -0.05 0.03 10 1 -0.07 -0.02 0.01 0.07 0.02 -0.02 -0.10 -0.02 0.02 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.04 -0.01 -0.03 -0.04 16 6 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 0.00 -0.03 -0.02 0.00 -0.06 -0.04 0.00 -0.05 -0.03 18 1 -0.07 -0.02 -0.01 -0.07 -0.02 -0.02 -0.10 -0.02 -0.02 19 1 0.00 -0.12 -0.07 0.01 0.54 0.33 0.01 0.53 0.32 20 1 -0.02 0.04 -0.03 0.11 -0.19 0.13 0.11 -0.18 0.13 21 1 0.00 -0.01 0.00 0.00 -0.12 -0.06 0.00 -0.11 -0.06 22 1 0.01 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.04 23 1 -0.06 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 0.19 0.14 -0.01 0.02 0.01 -0.01 0.04 0.03 25 1 0.15 0.57 0.24 0.01 0.04 0.01 0.03 0.11 0.05 26 1 0.15 0.57 -0.24 -0.01 -0.04 0.01 0.03 0.11 -0.05 27 1 -0.06 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 0.19 -0.14 0.01 -0.02 0.01 -0.01 0.04 -0.03 29 1 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.01 0.04 30 1 0.00 -0.01 0.00 0.00 0.12 -0.06 0.00 -0.11 0.06 73 74 75 A" A" A' Frequencies -- 3032.4888 3032.7716 3033.0408 Red. masses -- 1.0621 1.0596 1.0621 Frc consts -- 5.7546 5.7422 5.7569 IR Inten -- 1.7344 2.0058 45.2652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.03 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 7 1 0.07 -0.12 -0.09 -0.05 0.07 0.06 0.07 -0.11 -0.09 8 1 0.00 0.03 -0.01 0.00 0.04 -0.03 0.00 0.02 -0.01 9 1 0.00 0.01 -0.01 -0.01 -0.45 0.26 0.00 -0.02 0.01 10 1 -0.04 -0.01 0.01 0.44 0.11 -0.10 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 15 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.01 0.45 0.26 0.00 -0.02 -0.01 18 1 0.04 0.01 0.01 -0.44 -0.11 -0.10 0.00 0.00 0.00 19 1 0.00 -0.03 -0.01 0.00 -0.04 -0.03 0.00 0.02 0.01 20 1 -0.07 0.12 -0.09 0.05 -0.07 0.06 0.07 -0.11 0.09 21 1 -0.01 -0.49 -0.28 0.00 -0.05 -0.03 0.01 0.49 0.28 22 1 -0.17 -0.04 0.32 -0.01 0.00 0.02 0.17 0.04 -0.33 23 1 0.11 0.05 0.03 0.01 0.00 0.00 -0.11 -0.05 -0.03 24 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 27 1 -0.11 -0.05 0.03 -0.01 0.00 0.00 -0.11 -0.05 0.03 28 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 29 1 0.17 0.04 0.32 0.01 0.00 0.02 0.17 0.04 0.33 30 1 0.01 0.49 -0.28 0.00 0.05 -0.03 0.01 0.49 -0.28 76 77 78 A' A" A' Frequencies -- 3039.5849 3068.7903 3070.2694 Red. masses -- 1.0604 1.0963 1.0955 Frc consts -- 5.7722 6.0828 6.0844 IR Inten -- 59.0504 48.2084 98.9190 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 6 6 0.00 -0.01 0.00 0.02 -0.04 -0.02 0.02 -0.05 -0.02 7 1 -0.06 0.09 0.07 -0.22 0.36 0.29 -0.25 0.40 0.33 8 1 0.00 0.07 -0.04 0.01 0.13 -0.09 0.01 0.17 -0.11 9 1 -0.01 -0.40 0.23 0.00 -0.13 0.08 0.00 -0.05 0.03 10 1 0.48 0.12 -0.11 -0.31 -0.07 0.06 -0.22 -0.05 0.05 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 -0.02 -0.01 -0.01 0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 -0.01 0.00 -0.02 0.04 -0.02 0.02 -0.05 0.02 16 6 -0.04 0.02 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 17 1 -0.01 -0.40 -0.23 0.00 0.13 0.08 0.00 -0.05 -0.03 18 1 0.48 0.12 0.11 0.31 0.07 0.06 -0.22 -0.05 -0.05 19 1 0.00 0.07 0.04 -0.01 -0.13 -0.09 0.01 0.17 0.11 20 1 -0.06 0.09 -0.07 0.22 -0.36 0.29 -0.25 0.40 -0.33 21 1 0.00 0.01 0.00 0.00 -0.06 -0.03 0.00 0.06 0.04 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.24 0.10 0.08 -0.20 -0.08 -0.07 24 1 0.00 0.01 0.01 -0.02 0.05 0.04 0.01 -0.05 -0.03 25 1 0.01 0.03 0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 26 1 0.01 0.03 -0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.01 27 1 0.00 0.00 0.00 -0.24 -0.10 0.08 -0.20 -0.08 0.07 28 1 0.00 0.01 -0.01 0.02 -0.05 0.04 0.01 -0.05 0.03 29 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.04 30 1 0.00 0.01 0.00 0.00 0.06 -0.03 0.00 0.06 -0.04 79 80 81 A" A' A" Frequencies -- 3071.1123 3073.5495 3073.8922 Red. masses -- 1.0918 1.0915 1.1033 Frc consts -- 6.0673 6.0749 6.1424 IR Inten -- 36.4841 65.0823 7.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 -0.03 0.01 -0.01 0.03 2 6 0.04 0.03 -0.02 -0.04 -0.02 0.02 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.02 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 7 1 0.09 -0.14 -0.12 -0.08 0.13 0.11 0.11 -0.18 -0.14 8 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.12 0.08 9 1 0.00 0.06 -0.04 0.00 0.04 -0.02 0.00 -0.33 0.19 10 1 0.13 0.03 -0.03 -0.02 -0.01 0.00 -0.34 -0.08 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.03 -0.02 -0.04 -0.02 -0.02 0.01 0.01 0.01 14 6 -0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.01 0.03 15 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 16 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.02 17 1 0.00 -0.06 -0.04 0.00 0.04 0.02 0.00 0.33 0.19 18 1 -0.13 -0.03 -0.03 -0.02 -0.01 0.00 0.34 0.08 0.07 19 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.12 0.08 20 1 -0.09 0.14 -0.12 -0.08 0.13 -0.11 -0.11 0.18 -0.14 21 1 0.00 -0.02 -0.01 0.00 -0.09 -0.05 0.00 -0.12 -0.06 22 1 0.15 0.04 -0.27 0.20 0.05 -0.36 0.15 0.04 -0.27 23 1 0.50 0.20 0.16 0.46 0.19 0.15 -0.11 -0.05 -0.04 24 1 -0.03 0.10 0.07 -0.02 0.07 0.05 0.01 -0.06 -0.04 25 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.06 0.02 26 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.02 27 1 -0.50 -0.20 0.16 0.46 0.19 -0.15 0.11 0.05 -0.04 28 1 0.03 -0.10 0.07 -0.02 0.07 -0.05 -0.01 0.06 -0.04 29 1 -0.15 -0.04 -0.27 0.20 0.05 0.36 -0.15 -0.04 -0.27 30 1 0.00 0.02 -0.01 0.00 -0.09 0.05 0.00 0.12 -0.06 82 83 84 A' A" A' Frequencies -- 3078.0311 3080.0027 3084.9218 Red. masses -- 1.1033 1.1052 1.1039 Frc consts -- 6.1585 6.1771 6.1894 IR Inten -- 4.6958 87.3571 121.1874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.02 -0.02 0.04 -0.01 0.01 -0.02 2 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.03 0.04 -0.02 6 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 -0.08 0.12 0.10 0.07 -0.11 -0.09 8 1 0.00 0.02 -0.01 0.01 0.17 -0.11 -0.01 -0.17 0.11 9 1 0.00 -0.22 0.13 0.00 0.18 -0.11 0.00 -0.39 0.23 10 1 -0.23 -0.05 0.05 0.15 0.03 -0.03 -0.31 -0.07 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 14 6 0.01 -0.02 -0.04 -0.02 0.02 0.04 -0.01 0.01 0.02 15 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 16 6 0.02 0.02 0.01 0.01 0.02 0.01 0.03 0.04 0.02 17 1 0.00 -0.22 -0.13 0.00 -0.18 -0.11 0.00 -0.39 -0.23 18 1 -0.23 -0.05 -0.05 -0.15 -0.03 -0.03 -0.31 -0.07 -0.06 19 1 0.00 0.02 0.01 -0.01 -0.17 -0.11 -0.01 -0.17 -0.11 20 1 0.00 0.00 0.00 0.08 -0.12 0.10 0.07 -0.11 0.09 21 1 0.01 0.26 0.14 -0.01 -0.31 -0.17 -0.01 -0.19 -0.10 22 1 -0.18 -0.05 0.32 0.19 0.05 -0.35 0.10 0.03 -0.18 23 1 0.31 0.12 0.10 -0.18 -0.07 -0.06 -0.10 -0.04 -0.03 24 1 -0.03 0.12 0.08 0.03 -0.10 -0.07 0.02 -0.06 -0.04 25 1 -0.01 -0.04 -0.02 -0.01 -0.04 -0.01 -0.02 -0.07 -0.03 26 1 -0.01 -0.04 0.02 0.01 0.04 -0.01 -0.02 -0.07 0.03 27 1 0.31 0.12 -0.10 0.18 0.07 -0.06 -0.10 -0.04 0.03 28 1 -0.03 0.12 -0.08 -0.03 0.10 -0.07 0.02 -0.06 0.04 29 1 -0.18 -0.05 -0.32 -0.19 -0.05 -0.35 0.10 0.03 0.18 30 1 0.01 0.26 -0.14 0.01 0.31 -0.17 -0.01 -0.19 0.10 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1013.145662 2638.418709 3129.120764 X 0.000000 0.999984 0.005568 Y 0.000000 -0.005568 0.999984 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08549 0.03283 0.02768 Rotational constants (GHZ): 1.78132 0.68402 0.57676 Zero-point vibrational energy 724472.4 (Joules/Mol) 173.15305 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.25 134.53 242.66 271.87 351.25 (Kelvin) 442.17 443.01 554.30 557.97 639.39 639.60 647.54 737.96 775.49 966.31 1015.85 1017.53 1118.74 1148.23 1188.85 1207.50 1212.05 1283.93 1318.80 1351.26 1353.74 1358.24 1425.75 1437.72 1521.34 1530.23 1535.50 1547.02 1588.80 1602.83 1644.22 1665.34 1677.89 1720.54 1742.59 1769.52 1812.75 1828.44 1838.35 1860.40 1861.36 1890.61 1942.47 1944.52 1964.54 1969.68 1978.65 1986.63 2002.37 2004.82 2007.02 2007.45 2161.78 2166.48 2173.21 2180.82 2183.49 2184.69 2197.21 2200.00 2553.68 4312.90 4324.47 4324.71 4333.21 4346.35 4347.04 4363.07 4363.48 4363.86 4373.28 4415.30 4417.43 4418.64 4422.15 4422.64 4428.59 4431.43 4438.51 Zero-point correction= 0.275937 (Hartree/Particle) Thermal correction to Energy= 0.286129 Thermal correction to Enthalpy= 0.287073 Thermal correction to Gibbs Free Energy= 0.240696 Sum of electronic and zero-point Energies= -467.807797 Sum of electronic and thermal Energies= -467.797605 Sum of electronic and thermal Enthalpies= -467.796661 Sum of electronic and thermal Free Energies= -467.843038 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 179.548 42.685 97.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.504 Vibrational 177.771 36.724 25.946 Vibration 1 0.602 1.955 3.634 Vibration 2 0.603 1.954 3.585 Vibration 3 0.625 1.881 2.450 Vibration 4 0.633 1.855 2.238 Vibration 5 0.659 1.772 1.773 Vibration 6 0.697 1.660 1.377 Vibration 7 0.698 1.659 1.374 Vibration 8 0.754 1.502 1.018 Vibration 9 0.756 1.496 1.009 Vibration 10 0.804 1.373 0.813 Vibration 11 0.804 1.373 0.812 Vibration 12 0.809 1.361 0.796 Vibration 13 0.868 1.221 0.627 Vibration 14 0.894 1.164 0.567 Q Log10(Q) Ln(Q) Total Bot 0.194002-110 -110.712194 -254.924247 Total V=0 0.162077D+17 16.209721 37.324262 Vib (Bot) 0.230912-124 -124.636553 -286.986269 Vib (Bot) 1 0.225339D+01 0.352836 0.812435 Vib (Bot) 2 0.219756D+01 0.341940 0.787346 Vib (Bot) 3 0.119541D+01 0.077517 0.178489 Vib (Bot) 4 0.105958D+01 0.025134 0.057874 Vib (Bot) 5 0.801657D+00 -0.096011 -0.221074 Vib (Bot) 6 0.616245D+00 -0.210247 -0.484111 Vib (Bot) 7 0.614865D+00 -0.211220 -0.486353 Vib (Bot) 8 0.467581D+00 -0.330143 -0.760182 Vib (Bot) 9 0.463663D+00 -0.333797 -0.768597 Vib (Bot) 10 0.387633D+00 -0.411579 -0.947695 Vib (Bot) 11 0.387464D+00 -0.411769 -0.948132 Vib (Bot) 12 0.381007D+00 -0.419067 -0.964938 Vib (Bot) 13 0.316745D+00 -0.499290 -1.149659 Vib (Bot) 14 0.294224D+00 -0.531322 -1.223413 Vib (V=0) 0.192913D+03 2.285362 5.262240 Vib (V=0) 1 0.280819D+01 0.448427 1.032542 Vib (V=0) 2 0.275372D+01 0.439920 1.012952 Vib (V=0) 3 0.179576D+01 0.254249 0.585431 Vib (V=0) 4 0.167163D+01 0.223140 0.513798 Vib (V=0) 5 0.144480D+01 0.159809 0.367973 Vib (V=0) 6 0.129357D+01 0.111791 0.257408 Vib (V=0) 7 0.129250D+01 0.111431 0.256580 Vib (V=0) 8 0.118457D+01 0.073560 0.169377 Vib (V=0) 9 0.118190D+01 0.072580 0.167121 Vib (V=0) 10 0.113266D+01 0.054100 0.124569 Vib (V=0) 11 0.113256D+01 0.054060 0.124478 Vib (V=0) 12 0.112862D+01 0.052549 0.120998 Vib (V=0) 13 0.109188D+01 0.038177 0.087905 Vib (V=0) 14 0.108014D+01 0.033482 0.077095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.103530D+07 6.015065 13.850200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002979 -0.000005312 0.000004301 2 6 0.000003924 -0.000007733 0.000010336 3 6 0.000009215 0.000002340 0.000007916 4 6 -0.000008713 -0.000012488 -0.000007618 5 6 0.000000181 0.000007854 -0.000009257 6 6 -0.000007240 0.000014985 -0.000002873 7 1 -0.000002155 0.000006534 -0.000003108 8 1 0.000002906 0.000000250 -0.000001899 9 1 -0.000005789 0.000004560 -0.000007695 10 1 0.000002013 0.000004854 -0.000011409 11 6 0.000013768 0.000009344 0.000003607 12 6 -0.000004869 -0.000011338 0.000000883 13 6 0.000002488 -0.000009129 0.000009619 14 6 0.000003008 -0.000005283 0.000004316 15 6 -0.000012602 0.000009777 -0.000005551 16 6 -0.000002725 0.000005032 -0.000010708 17 1 -0.000001043 0.000009169 -0.000005325 18 1 0.000001073 0.000003941 -0.000011879 19 1 0.000000899 -0.000001699 -0.000002902 20 1 -0.000004562 0.000004196 -0.000004310 21 1 -0.000005019 0.000005630 0.000007181 22 1 -0.000003287 0.000003454 0.000008336 23 1 -0.000000225 -0.000008359 0.000013267 24 1 0.000008046 -0.000009163 0.000004479 25 1 0.000005975 -0.000004676 -0.000010553 26 1 0.000009474 -0.000001278 -0.000008806 27 1 0.000001342 -0.000006836 0.000014050 28 1 0.000006784 -0.000010389 0.000003849 29 1 -0.000007146 -0.000000293 0.000006409 30 1 -0.000008699 0.000002057 0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014985 RMS 0.000007052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007340 RMS 0.000001867 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. ITU= 0 Eigenvalues --- 0.00354 0.00381 0.00425 0.00484 0.00485 Eigenvalues --- 0.00763 0.00837 0.01499 0.01592 0.02132 Eigenvalues --- 0.02191 0.02858 0.03366 0.03427 0.03795 Eigenvalues --- 0.03973 0.03997 0.04026 0.04062 0.04096 Eigenvalues --- 0.04125 0.04237 0.04248 0.04769 0.04875 Eigenvalues --- 0.05036 0.05459 0.05784 0.05895 0.06002 Eigenvalues --- 0.06320 0.06635 0.06787 0.06992 0.07197 Eigenvalues --- 0.07398 0.07465 0.07582 0.07653 0.08133 Eigenvalues --- 0.08137 0.09132 0.10029 0.10184 0.10515 Eigenvalues --- 0.10544 0.12270 0.15012 0.16252 0.17369 Eigenvalues --- 0.19092 0.19465 0.20193 0.20922 0.23299 Eigenvalues --- 0.23445 0.23908 0.24833 0.24908 0.25593 Eigenvalues --- 0.26826 0.27501 0.28141 0.29998 0.30196 Eigenvalues --- 0.32049 0.32272 0.32381 0.32399 0.32563 Eigenvalues --- 0.32600 0.32701 0.32768 0.32867 0.33060 Eigenvalues --- 0.33392 0.33425 0.33552 0.33612 0.33664 Eigenvalues --- 0.33794 0.33952 0.34087 0.50241 Angle between quadratic step and forces= 70.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93318 0.00000 0.00000 0.00001 0.00001 2.93319 R2 2.91607 -0.00001 0.00000 -0.00004 -0.00004 2.91603 R3 2.07362 0.00000 0.00000 0.00001 0.00001 2.07363 R4 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R5 2.81825 0.00000 0.00000 -0.00001 -0.00001 2.81825 R6 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R7 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 R8 2.87480 0.00000 0.00000 -0.00001 -0.00001 2.87479 R9 2.54197 -0.00001 0.00000 -0.00002 -0.00002 2.54196 R10 2.89943 0.00000 0.00000 0.00001 0.00001 2.89943 R11 2.99156 0.00001 0.00000 0.00007 0.00007 2.99163 R12 2.08090 0.00000 0.00000 -0.00001 -0.00001 2.08089 R13 2.91932 0.00000 0.00000 0.00000 0.00000 2.91932 R14 2.07493 0.00000 0.00000 0.00000 0.00000 2.07492 R15 2.07485 0.00000 0.00000 0.00001 0.00001 2.07485 R16 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 R17 2.07976 0.00000 0.00000 0.00001 0.00001 2.07976 R18 2.87480 0.00000 0.00000 -0.00001 -0.00001 2.87479 R19 2.89943 0.00000 0.00000 0.00001 0.00001 2.89943 R20 2.08090 0.00000 0.00000 -0.00001 -0.00001 2.08089 R21 2.81825 0.00000 0.00000 -0.00001 -0.00001 2.81825 R22 2.93318 0.00000 0.00000 0.00001 0.00001 2.93319 R23 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R24 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 R25 2.91607 -0.00001 0.00000 -0.00004 -0.00004 2.91603 R26 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R27 2.07362 0.00000 0.00000 0.00001 0.00001 2.07363 R28 2.91932 0.00000 0.00000 0.00000 0.00000 2.91932 R29 2.07976 0.00000 0.00000 0.00001 0.00001 2.07976 R30 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 R31 2.07493 0.00000 0.00000 0.00000 0.00000 2.07492 R32 2.07485 0.00000 0.00000 0.00001 0.00001 2.07485 A1 1.96793 0.00000 0.00000 -0.00005 -0.00005 1.96789 A2 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A3 1.89669 0.00000 0.00000 0.00003 0.00003 1.89673 A4 1.91911 0.00000 0.00000 0.00001 0.00001 1.91912 A5 1.89782 0.00000 0.00000 0.00003 0.00003 1.89785 A6 1.86305 0.00000 0.00000 -0.00002 -0.00002 1.86303 A7 1.88546 0.00000 0.00000 0.00000 0.00000 1.88546 A8 1.93501 0.00000 0.00000 0.00002 0.00002 1.93503 A9 1.89619 0.00000 0.00000 -0.00004 -0.00004 1.89615 A10 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A11 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A12 1.86493 0.00000 0.00000 0.00002 0.00002 1.86494 A13 2.15472 0.00000 0.00000 -0.00002 -0.00002 2.15470 A14 2.45881 0.00000 0.00000 -0.00001 -0.00001 2.45880 A15 1.64907 0.00000 0.00000 0.00001 0.00001 1.64909 A16 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 A17 1.49252 0.00000 0.00000 -0.00001 -0.00001 1.49251 A18 2.00005 0.00000 0.00000 0.00001 0.00001 2.00006 A19 2.14817 0.00000 0.00000 -0.00002 -0.00002 2.14815 A20 1.90303 0.00000 0.00000 0.00002 0.00002 1.90305 A21 1.96036 0.00000 0.00000 -0.00002 -0.00002 1.96034 A22 1.89832 0.00000 0.00000 0.00001 0.00001 1.89833 A23 1.92492 0.00000 0.00000 0.00004 0.00004 1.92497 A24 1.95053 0.00000 0.00000 -0.00003 -0.00003 1.95050 A25 1.89302 0.00000 0.00000 -0.00001 -0.00001 1.89301 A26 1.92911 0.00000 0.00000 -0.00001 -0.00001 1.92910 A27 1.86716 0.00000 0.00000 -0.00001 -0.00001 1.86715 A28 1.96444 0.00000 0.00000 0.00003 0.00003 1.96447 A29 1.90776 0.00000 0.00000 0.00004 0.00004 1.90780 A30 1.90725 0.00000 0.00000 -0.00003 -0.00003 1.90722 A31 1.91809 0.00000 0.00000 -0.00003 -0.00003 1.91806 A32 1.90706 0.00000 0.00000 -0.00002 -0.00002 1.90703 A33 1.85606 0.00000 0.00000 0.00001 0.00001 1.85607 A34 1.49252 0.00000 0.00000 -0.00001 -0.00001 1.49251 A35 2.14817 0.00000 0.00000 -0.00002 -0.00002 2.14815 A36 1.96036 0.00000 0.00000 -0.00002 -0.00002 1.96034 A37 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 A38 2.00005 0.00000 0.00000 0.00001 0.00001 2.00006 A39 1.90303 0.00000 0.00000 0.00002 0.00002 1.90305 A40 1.64907 0.00000 0.00000 0.00001 0.00001 1.64909 A41 2.45881 0.00000 0.00000 -0.00001 -0.00001 2.45880 A42 2.15472 0.00000 0.00000 -0.00002 -0.00002 2.15470 A43 1.88546 0.00000 0.00000 0.00000 0.00000 1.88546 A44 1.96357 0.00000 0.00000 0.00000 0.00000 1.96357 A45 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A46 1.93501 0.00000 0.00000 0.00002 0.00002 1.93503 A47 1.89619 0.00000 0.00000 -0.00004 -0.00004 1.89615 A48 1.86493 0.00000 0.00000 0.00002 0.00002 1.86494 A49 1.96793 0.00000 0.00000 -0.00005 -0.00005 1.96789 A50 1.89669 0.00000 0.00000 0.00003 0.00003 1.89673 A51 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A52 1.89782 0.00000 0.00000 0.00003 0.00003 1.89785 A53 1.91911 0.00000 0.00000 0.00001 0.00001 1.91912 A54 1.86305 0.00000 0.00000 -0.00002 -0.00002 1.86303 A55 1.96444 0.00000 0.00000 0.00003 0.00003 1.96447 A56 1.90725 0.00000 0.00000 -0.00003 -0.00003 1.90722 A57 1.90776 0.00000 0.00000 0.00004 0.00004 1.90780 A58 1.90706 0.00000 0.00000 -0.00002 -0.00002 1.90703 A59 1.91809 0.00000 0.00000 -0.00003 -0.00003 1.91806 A60 1.85606 0.00000 0.00000 0.00001 0.00001 1.85607 A61 1.89832 0.00000 0.00000 0.00001 0.00001 1.89833 A62 1.92492 0.00000 0.00000 0.00004 0.00004 1.92497 A63 1.95053 0.00000 0.00000 -0.00003 -0.00003 1.95050 A64 1.89302 0.00000 0.00000 -0.00001 -0.00001 1.89301 A65 1.92911 0.00000 0.00000 -0.00001 -0.00001 1.92910 A66 1.86716 0.00000 0.00000 -0.00001 -0.00001 1.86715 D1 0.80451 0.00000 0.00000 0.00011 0.00011 0.80462 D2 2.96350 0.00000 0.00000 0.00012 0.00012 2.96362 D3 -1.27533 0.00000 0.00000 0.00013 0.00013 -1.27520 D4 2.95071 0.00000 0.00000 0.00008 0.00008 2.95079 D5 -1.17350 0.00000 0.00000 0.00010 0.00010 -1.17340 D6 0.87086 0.00000 0.00000 0.00011 0.00011 0.87097 D7 -1.30081 0.00000 0.00000 0.00008 0.00008 -1.30073 D8 0.85817 0.00000 0.00000 0.00009 0.00009 0.85827 D9 2.90253 0.00000 0.00000 0.00010 0.00010 2.90263 D10 -1.02539 0.00000 0.00000 -0.00004 -0.00004 -1.02543 D11 3.12131 0.00000 0.00000 -0.00005 -0.00005 3.12126 D12 1.09667 0.00000 0.00000 -0.00007 -0.00007 1.09660 D13 3.11332 0.00000 0.00000 -0.00001 -0.00001 3.11331 D14 0.97683 0.00000 0.00000 -0.00003 -0.00003 0.97681 D15 -1.04781 0.00000 0.00000 -0.00004 -0.00004 -1.04785 D16 1.07929 0.00000 0.00000 -0.00001 -0.00001 1.07928 D17 -1.05720 0.00000 0.00000 -0.00002 -0.00002 -1.05722 D18 -3.08184 0.00000 0.00000 -0.00004 -0.00004 -3.08187 D19 -0.74649 0.00000 0.00000 -0.00009 -0.00009 -0.74658 D20 2.11506 0.00000 0.00000 -0.00016 -0.00016 2.11490 D21 -2.88811 0.00000 0.00000 -0.00012 -0.00012 -2.88823 D22 -0.02656 0.00000 0.00000 -0.00019 -0.00019 -0.02675 D23 1.31955 0.00000 0.00000 -0.00014 -0.00014 1.31941 D24 -2.10209 0.00000 0.00000 -0.00021 -0.00021 -2.10230 D25 0.80607 0.00000 0.00000 -0.00002 -0.00002 0.80605 D26 2.96576 0.00000 0.00000 -0.00004 -0.00004 2.96571 D27 -1.35353 0.00000 0.00000 -0.00007 -0.00007 -1.35359 D28 -2.15969 0.00000 0.00000 0.00003 0.00003 -2.15966 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.96390 0.00000 0.00000 -0.00002 -0.00002 1.96388 D31 -2.90817 0.00000 0.00000 0.00006 0.00006 -2.90811 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.90817 0.00000 0.00000 -0.00006 -0.00006 2.90811 D35 -0.86467 0.00000 0.00000 0.00010 0.00010 -0.86457 D36 1.20929 0.00000 0.00000 0.00013 0.00013 1.20941 D37 -2.99925 0.00000 0.00000 0.00012 0.00012 -2.99913 D38 -2.58126 0.00000 0.00000 0.00011 0.00011 -2.58115 D39 -0.50731 0.00000 0.00000 0.00014 0.00014 -0.50717 D40 1.56734 0.00000 0.00000 0.00013 0.00013 1.56748 D41 1.34979 0.00000 0.00000 0.00014 0.00014 1.34993 D42 -2.85944 0.00000 0.00000 0.00016 0.00016 -2.85927 D43 -0.78479 0.00000 0.00000 0.00016 0.00016 -0.78463 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -1.95013 0.00000 0.00000 -0.00001 -0.00001 -1.95014 D46 2.00323 0.00000 0.00000 0.00000 0.00000 2.00323 D47 1.95013 0.00000 0.00000 0.00001 0.00001 1.95014 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.32982 0.00000 0.00000 0.00001 0.00001 -2.32981 D50 -2.00323 0.00000 0.00000 0.00000 0.00000 -2.00323 D51 2.32982 0.00000 0.00000 -0.00001 -0.00001 2.32981 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.03266 0.00000 0.00000 -0.00006 -0.00006 1.03260 D54 -3.11987 0.00000 0.00000 -0.00001 -0.00001 -3.11988 D55 -1.08951 0.00000 0.00000 -0.00003 -0.00003 -1.08954 D56 -1.06121 0.00000 0.00000 -0.00012 -0.00012 -1.06133 D57 1.06945 0.00000 0.00000 -0.00007 -0.00007 1.06938 D58 3.09981 0.00000 0.00000 -0.00009 -0.00009 3.09972 D59 -3.10303 0.00000 0.00000 -0.00010 -0.00010 -3.10313 D60 -0.97237 0.00000 0.00000 -0.00005 -0.00005 -0.97242 D61 1.05799 0.00000 0.00000 -0.00007 -0.00007 1.05792 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.96576 0.00000 0.00000 0.00004 0.00004 -2.96571 D64 2.15969 0.00000 0.00000 -0.00003 -0.00003 2.15966 D65 -0.80607 0.00000 0.00000 0.00002 0.00002 -0.80605 D66 -1.96390 0.00000 0.00000 0.00002 0.00002 -1.96388 D67 1.35353 0.00000 0.00000 0.00007 0.00007 1.35359 D68 2.58126 0.00000 0.00000 -0.00011 -0.00011 2.58115 D69 0.50731 0.00000 0.00000 -0.00014 -0.00014 0.50717 D70 -1.56734 0.00000 0.00000 -0.00013 -0.00013 -1.56748 D71 0.86467 0.00000 0.00000 -0.00010 -0.00010 0.86457 D72 -1.20929 0.00000 0.00000 -0.00013 -0.00013 -1.20941 D73 2.99925 0.00000 0.00000 -0.00012 -0.00012 2.99913 D74 -1.34979 0.00000 0.00000 -0.00014 -0.00014 -1.34993 D75 2.85944 0.00000 0.00000 -0.00016 -0.00016 2.85927 D76 0.78479 0.00000 0.00000 -0.00016 -0.00016 0.78463 D77 -2.11506 0.00000 0.00000 0.00016 0.00016 -2.11490 D78 0.02656 0.00000 0.00000 0.00019 0.00019 0.02675 D79 2.10209 0.00000 0.00000 0.00021 0.00021 2.10230 D80 0.74649 0.00000 0.00000 0.00009 0.00009 0.74658 D81 2.88811 0.00000 0.00000 0.00012 0.00012 2.88823 D82 -1.31955 0.00000 0.00000 0.00014 0.00014 -1.31941 D83 -0.80451 0.00000 0.00000 -0.00011 -0.00011 -0.80462 D84 1.30081 0.00000 0.00000 -0.00008 -0.00008 1.30073 D85 -2.95071 0.00000 0.00000 -0.00008 -0.00008 -2.95079 D86 -2.96350 0.00000 0.00000 -0.00012 -0.00012 -2.96362 D87 -0.85817 0.00000 0.00000 -0.00009 -0.00009 -0.85827 D88 1.17350 0.00000 0.00000 -0.00010 -0.00010 1.17340 D89 1.27533 0.00000 0.00000 -0.00013 -0.00013 1.27520 D90 -2.90253 0.00000 0.00000 -0.00010 -0.00010 -2.90263 D91 -0.87086 0.00000 0.00000 -0.00011 -0.00011 -0.87097 D92 1.02539 0.00000 0.00000 0.00004 0.00004 1.02543 D93 -1.09667 0.00000 0.00000 0.00007 0.00007 -1.09660 D94 -3.12131 0.00000 0.00000 0.00005 0.00005 -3.12126 D95 -1.07929 0.00000 0.00000 0.00001 0.00001 -1.07928 D96 3.08184 0.00000 0.00000 0.00004 0.00004 3.08187 D97 1.05720 0.00000 0.00000 0.00002 0.00002 1.05722 D98 -3.11332 0.00000 0.00000 0.00001 0.00001 -3.11331 D99 1.04781 0.00000 0.00000 0.00004 0.00004 1.04785 D100 -0.97683 0.00000 0.00000 0.00003 0.00003 -0.97681 D101 -1.03266 0.00000 0.00000 0.00006 0.00006 -1.03260 D102 1.06121 0.00000 0.00000 0.00012 0.00012 1.06133 D103 3.10303 0.00000 0.00000 0.00010 0.00010 3.10313 D104 1.08951 0.00000 0.00000 0.00003 0.00003 1.08954 D105 -3.09981 0.00000 0.00000 0.00009 0.00009 -3.09972 D106 -1.05799 0.00000 0.00000 0.00007 0.00007 -1.05792 D107 3.11987 0.00000 0.00000 0.00001 0.00001 3.11988 D108 -1.06945 0.00000 0.00000 0.00007 0.00007 -1.06938 D109 0.97237 0.00000 0.00000 0.00005 0.00005 0.97242 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-4.452393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5522 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5431 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,30) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4914 -DE/DX = 0.0 ! ! R6 R(2,27) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,28) 1.1015 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5213 -DE/DX = 0.0 ! ! R9 R(3,12) 1.3452 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5831 -DE/DX = 0.0 ! ! R12 R(4,26) 1.1012 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5448 -DE/DX = 0.0 ! ! R14 R(5,9) 1.098 -DE/DX = 0.0 ! ! R15 R(5,10) 1.098 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0975 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1006 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5213 -DE/DX = 0.0 ! ! R19 R(11,16) 1.5343 -DE/DX = 0.0 ! ! R20 R(11,25) 1.1012 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4914 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5522 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0971 -DE/DX = 0.0 ! ! R24 R(13,24) 1.1015 -DE/DX = 0.0 ! ! R25 R(14,15) 1.5431 -DE/DX = 0.0 ! ! R26 R(14,21) 1.099 -DE/DX = 0.0 ! ! R27 R(14,22) 1.0973 -DE/DX = 0.0 ! ! R28 R(15,16) 1.5448 -DE/DX = 0.0 ! ! R29 R(15,19) 1.1006 -DE/DX = 0.0 ! ! R30 R(15,20) 1.0975 -DE/DX = 0.0 ! ! R31 R(16,17) 1.098 -DE/DX = 0.0 ! ! R32 R(16,18) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7543 -DE/DX = 0.0 ! ! A2 A(2,1,29) 109.7807 -DE/DX = 0.0 ! ! A3 A(2,1,30) 108.6724 -DE/DX = 0.0 ! ! A4 A(6,1,29) 109.9569 -DE/DX = 0.0 ! ! A5 A(6,1,30) 108.7371 -DE/DX = 0.0 ! ! A6 A(29,1,30) 106.7451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0291 -DE/DX = 0.0 ! ! A8 A(1,2,27) 110.8676 -DE/DX = 0.0 ! ! A9 A(1,2,28) 108.6437 -DE/DX = 0.0 ! ! A10 A(3,2,27) 112.5045 -DE/DX = 0.0 ! ! A11 A(3,2,28) 109.8865 -DE/DX = 0.0 ! ! A12 A(27,2,28) 106.8524 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4562 -DE/DX = 0.0 ! ! A14 A(2,3,12) 140.8793 -DE/DX = 0.0 ! ! A15 A(4,3,12) 94.4848 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6102 -DE/DX = 0.0 ! ! A17 A(3,4,11) 85.5152 -DE/DX = 0.0 ! ! A18 A(3,4,26) 114.5946 -DE/DX = 0.0 ! ! A19 A(5,4,11) 123.081 -DE/DX = 0.0 ! ! A20 A(5,4,26) 109.0354 -DE/DX = 0.0 ! ! A21 A(11,4,26) 112.3203 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.7656 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.29 -DE/DX = 0.0 ! ! A24 A(4,5,10) 111.7571 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.4622 -DE/DX = 0.0 ! ! A26 A(6,5,10) 110.5297 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.9806 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.5542 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.3069 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.2771 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.8983 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.2662 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.3447 -DE/DX = 0.0 ! ! A34 A(4,11,12) 85.5152 -DE/DX = 0.0 ! ! A35 A(4,11,16) 123.081 -DE/DX = 0.0 ! ! A36 A(4,11,25) 112.3203 -DE/DX = 0.0 ! ! A37 A(12,11,16) 110.6102 -DE/DX = 0.0 ! ! A38 A(12,11,25) 114.5946 -DE/DX = 0.0 ! ! A39 A(16,11,25) 109.0354 -DE/DX = 0.0 ! ! A40 A(3,12,11) 94.4848 -DE/DX = 0.0 ! ! A41 A(3,12,13) 140.8793 -DE/DX = 0.0 ! ! A42 A(11,12,13) 123.4562 -DE/DX = 0.0 ! ! A43 A(12,13,14) 108.0291 -DE/DX = 0.0 ! ! A44 A(12,13,23) 112.5045 -DE/DX = 0.0 ! ! A45 A(12,13,24) 109.8865 -DE/DX = 0.0 ! ! A46 A(14,13,23) 110.8676 -DE/DX = 0.0 ! ! A47 A(14,13,24) 108.6437 -DE/DX = 0.0 ! ! A48 A(23,13,24) 106.8524 -DE/DX = 0.0 ! ! A49 A(13,14,15) 112.7543 -DE/DX = 0.0 ! ! A50 A(13,14,21) 108.6724 -DE/DX = 0.0 ! ! A51 A(13,14,22) 109.7807 -DE/DX = 0.0 ! ! A52 A(15,14,21) 108.7371 -DE/DX = 0.0 ! ! A53 A(15,14,22) 109.9569 -DE/DX = 0.0 ! ! A54 A(21,14,22) 106.7451 -DE/DX = 0.0 ! ! A55 A(14,15,16) 112.5542 -DE/DX = 0.0 ! ! A56 A(14,15,19) 109.2771 -DE/DX = 0.0 ! ! A57 A(14,15,20) 109.3069 -DE/DX = 0.0 ! ! A58 A(16,15,19) 109.2662 -DE/DX = 0.0 ! ! A59 A(16,15,20) 109.8983 -DE/DX = 0.0 ! ! A60 A(19,15,20) 106.3447 -DE/DX = 0.0 ! ! A61 A(11,16,15) 108.7656 -DE/DX = 0.0 ! ! A62 A(11,16,17) 110.29 -DE/DX = 0.0 ! ! A63 A(11,16,18) 111.7571 -DE/DX = 0.0 ! ! A64 A(15,16,17) 108.4622 -DE/DX = 0.0 ! ! A65 A(15,16,18) 110.5297 -DE/DX = 0.0 ! ! A66 A(17,16,18) 106.9806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 46.0951 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 169.7958 -DE/DX = 0.0 ! ! D3 D(6,1,2,28) -73.0712 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) 169.063 -DE/DX = 0.0 ! ! D5 D(29,1,2,27) -67.2363 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) 49.8967 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -74.5309 -DE/DX = 0.0 ! ! D8 D(30,1,2,27) 49.1698 -DE/DX = 0.0 ! ! D9 D(30,1,2,28) 166.3028 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -58.7503 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.838 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 62.8347 -DE/DX = 0.0 ! ! D13 D(29,1,6,5) 178.3801 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) 55.9685 -DE/DX = 0.0 ! ! D15 D(29,1,6,8) -60.0348 -DE/DX = 0.0 ! ! D16 D(30,1,6,5) 61.8387 -DE/DX = 0.0 ! ! D17 D(30,1,6,7) -60.573 -DE/DX = 0.0 ! ! D18 D(30,1,6,8) -176.5763 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -42.7706 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 121.184 -DE/DX = 0.0 ! ! D21 D(27,2,3,4) -165.4767 -DE/DX = 0.0 ! ! D22 D(27,2,3,12) -1.5221 -DE/DX = 0.0 ! ! D23 D(28,2,3,4) 75.6046 -DE/DX = 0.0 ! ! D24 D(28,2,3,12) -120.4407 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 46.1843 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 169.9254 -DE/DX = 0.0 ! ! D27 D(2,3,4,26) -77.5513 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) -123.7411 -DE/DX = 0.0 ! ! D29 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D30 D(12,3,4,26) 112.5233 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -166.6259 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(4,3,12,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,3,12,13) 166.6259 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -49.5419 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 69.2871 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) -171.8442 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -147.8954 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) -29.0665 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 89.8022 -DE/DX = 0.0 ! ! D41 D(26,4,5,6) 77.3374 -DE/DX = 0.0 ! ! D42 D(26,4,5,9) -163.8337 -DE/DX = 0.0 ! ! D43 D(26,4,5,10) -44.965 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,11,16) -111.7344 -DE/DX = 0.0 ! ! D46 D(3,4,11,25) 114.7769 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) 111.7344 -DE/DX = 0.0 ! ! D48 D(5,4,11,16) 0.0 -DE/DX = 0.0 ! ! D49 D(5,4,11,25) -133.4888 -DE/DX = 0.0 ! ! D50 D(26,4,11,12) -114.7769 -DE/DX = 0.0 ! ! D51 D(26,4,11,16) 133.4888 -DE/DX = 0.0 ! ! D52 D(26,4,11,25) 0.0 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 59.1669 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -178.7553 -DE/DX = 0.0 ! ! D55 D(4,5,6,8) -62.4243 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) -60.8029 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 61.2749 -DE/DX = 0.0 ! ! D58 D(9,5,6,8) 177.6058 -DE/DX = 0.0 ! ! D59 D(10,5,6,1) -177.7905 -DE/DX = 0.0 ! ! D60 D(10,5,6,7) -55.7127 -DE/DX = 0.0 ! ! D61 D(10,5,6,8) 60.6183 -DE/DX = 0.0 ! ! D62 D(4,11,12,3) 0.0 -DE/DX = 0.0 ! ! D63 D(4,11,12,13) -169.9254 -DE/DX = 0.0 ! ! D64 D(16,11,12,3) 123.7411 -DE/DX = 0.0 ! ! D65 D(16,11,12,13) -46.1843 -DE/DX = 0.0 ! ! D66 D(25,11,12,3) -112.5233 -DE/DX = 0.0 ! ! D67 D(25,11,12,13) 77.5513 -DE/DX = 0.0 ! ! D68 D(4,11,16,15) 147.8954 -DE/DX = 0.0 ! ! D69 D(4,11,16,17) 29.0665 -DE/DX = 0.0 ! ! D70 D(4,11,16,18) -89.8022 -DE/DX = 0.0 ! ! D71 D(12,11,16,15) 49.5419 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) -69.2871 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) 171.8442 -DE/DX = 0.0 ! ! D74 D(25,11,16,15) -77.3374 -DE/DX = 0.0 ! ! D75 D(25,11,16,17) 163.8337 -DE/DX = 0.0 ! ! D76 D(25,11,16,18) 44.965 -DE/DX = 0.0 ! ! D77 D(3,12,13,14) -121.184 -DE/DX = 0.0 ! ! D78 D(3,12,13,23) 1.5221 -DE/DX = 0.0 ! ! D79 D(3,12,13,24) 120.4407 -DE/DX = 0.0 ! ! D80 D(11,12,13,14) 42.7706 -DE/DX = 0.0 ! ! D81 D(11,12,13,23) 165.4767 -DE/DX = 0.0 ! ! D82 D(11,12,13,24) -75.6046 -DE/DX = 0.0 ! ! D83 D(12,13,14,15) -46.0951 -DE/DX = 0.0 ! ! D84 D(12,13,14,21) 74.5309 -DE/DX = 0.0 ! ! D85 D(12,13,14,22) -169.063 -DE/DX = 0.0 ! ! D86 D(23,13,14,15) -169.7958 -DE/DX = 0.0 ! ! D87 D(23,13,14,21) -49.1698 -DE/DX = 0.0 ! ! D88 D(23,13,14,22) 67.2363 -DE/DX = 0.0 ! ! D89 D(24,13,14,15) 73.0712 -DE/DX = 0.0 ! ! D90 D(24,13,14,21) -166.3028 -DE/DX = 0.0 ! ! D91 D(24,13,14,22) -49.8967 -DE/DX = 0.0 ! ! D92 D(13,14,15,16) 58.7503 -DE/DX = 0.0 ! ! D93 D(13,14,15,19) -62.8347 -DE/DX = 0.0 ! ! D94 D(13,14,15,20) -178.838 -DE/DX = 0.0 ! ! D95 D(21,14,15,16) -61.8387 -DE/DX = 0.0 ! ! D96 D(21,14,15,19) 176.5763 -DE/DX = 0.0 ! ! D97 D(21,14,15,20) 60.573 -DE/DX = 0.0 ! ! D98 D(22,14,15,16) -178.3801 -DE/DX = 0.0 ! ! D99 D(22,14,15,19) 60.0348 -DE/DX = 0.0 ! ! D100 D(22,14,15,20) -55.9685 -DE/DX = 0.0 ! ! D101 D(14,15,16,11) -59.1669 -DE/DX = 0.0 ! ! D102 D(14,15,16,17) 60.8029 -DE/DX = 0.0 ! ! D103 D(14,15,16,18) 177.7905 -DE/DX = 0.0 ! ! D104 D(19,15,16,11) 62.4243 -DE/DX = 0.0 ! ! D105 D(19,15,16,17) -177.6058 -DE/DX = 0.0 ! ! D106 D(19,15,16,18) -60.6183 -DE/DX = 0.0 ! ! D107 D(20,15,16,11) 178.7553 -DE/DX = 0.0 ! ! D108 D(20,15,16,17) -61.2749 -DE/DX = 0.0 ! ! 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