Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124652/Gau-11080.inp" -scrdir="/scratch/webmo-13362/124652/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11081. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 28-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; --------------------------- 4. trans-4-tBu-cyclohexanol --------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 C 2 B15 1 A14 6 D13 0 C 16 B16 2 A15 1 D14 0 H 17 B17 16 A16 2 D15 0 H 17 B18 16 A17 2 D16 0 H 17 B19 16 A18 2 D17 0 C 16 B20 2 A19 1 D18 0 H 21 B21 16 A20 2 D19 0 H 21 B22 16 A21 2 D20 0 H 21 B23 16 A22 2 D21 0 C 16 B24 2 A23 1 D22 0 H 25 B25 16 A24 2 D23 0 H 25 B26 16 A25 2 D24 0 H 25 B27 16 A26 2 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.53378 B2 1.53804 B3 1.52963 B4 1.52166 B5 1.52962 B6 1.09874 B7 1.09202 B8 1.4192 B9 0.96306 B10 1.09563 B11 1.0986 B12 1.09274 B13 1.09039 B14 1.09515 B15 1.55401 B16 1.53463 B17 1.09512 B18 1.09382 B19 1.09192 B20 1.53563 B21 1.08918 B22 1.09354 B23 1.09647 B24 1.53337 B25 1.09358 B26 1.09377 B27 1.0943 B28 1.10099 B29 1.09236 B30 1.09853 A1 108.91648 A2 111.61747 A3 111.27368 A4 111.97519 A5 109.18292 A6 111.04385 A7 111.94203 A8 108.23571 A9 108.829 A10 108.6566 A11 109.36804 A12 109.1519 A13 108.59871 A14 114.06067 A15 109.8794 A16 111.86294 A17 111.12313 A18 110.01352 A19 109.62983 A20 112.3929 A21 110.0454 A22 110.93692 A23 112.30508 A24 111.91955 A25 109.61255 A26 111.75979 A27 106.87963 A28 110.8423 A29 109.44726 D1 -56.30451 D2 57.51686 D3 55.58098 D4 63.51199 D5 -178.51062 D6 -179.34667 D7 -62.53194 D8 -64.17806 D9 64.93032 D10 -178.53429 D11 -179.49906 D12 -63.01116 D13 -176.27826 D14 54.28872 D15 -70.35143 D16 50.7749 D17 170.24028 D18 172.41298 D19 66.84886 D20 -173.67221 D21 -54.39187 D22 -66.76796 D23 58.57481 D24 177.77979 D25 -63.17926 D26 -59.72868 D27 177.36501 D28 -65.32202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.5296 estimate D2E/DX2 ! ! R3 R(1,30) 1.0924 estimate D2E/DX2 ! ! R4 R(1,31) 1.0985 estimate D2E/DX2 ! ! R5 R(2,3) 1.538 estimate D2E/DX2 ! ! R6 R(2,16) 1.554 estimate D2E/DX2 ! ! R7 R(2,29) 1.101 estimate D2E/DX2 ! ! R8 R(3,4) 1.5296 estimate D2E/DX2 ! ! R9 R(3,14) 1.0904 estimate D2E/DX2 ! ! R10 R(3,15) 1.0951 estimate D2E/DX2 ! ! R11 R(4,5) 1.5217 estimate D2E/DX2 ! ! R12 R(4,12) 1.0986 estimate D2E/DX2 ! ! R13 R(4,13) 1.0927 estimate D2E/DX2 ! ! R14 R(5,6) 1.5216 estimate D2E/DX2 ! ! R15 R(5,9) 1.4192 estimate D2E/DX2 ! ! R16 R(5,11) 1.0956 estimate D2E/DX2 ! ! R17 R(6,7) 1.0987 estimate D2E/DX2 ! ! R18 R(6,8) 1.092 estimate D2E/DX2 ! ! R19 R(9,10) 0.9631 estimate D2E/DX2 ! ! R20 R(16,17) 1.5346 estimate D2E/DX2 ! ! R21 R(16,21) 1.5356 estimate D2E/DX2 ! ! R22 R(16,25) 1.5334 estimate D2E/DX2 ! ! R23 R(17,18) 1.0951 estimate D2E/DX2 ! ! R24 R(17,19) 1.0938 estimate D2E/DX2 ! ! R25 R(17,20) 1.0919 estimate D2E/DX2 ! ! R26 R(21,22) 1.0892 estimate D2E/DX2 ! ! R27 R(21,23) 1.0935 estimate D2E/DX2 ! ! R28 R(21,24) 1.0965 estimate D2E/DX2 ! ! R29 R(25,26) 1.0936 estimate D2E/DX2 ! ! R30 R(25,27) 1.0938 estimate D2E/DX2 ! ! R31 R(25,28) 1.0943 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.9752 estimate D2E/DX2 ! ! A2 A(2,1,30) 110.8423 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.4473 estimate D2E/DX2 ! ! A4 A(6,1,30) 108.8655 estimate D2E/DX2 ! ! A5 A(6,1,31) 108.936 estimate D2E/DX2 ! ! A6 A(30,1,31) 106.6127 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9165 estimate D2E/DX2 ! ! A8 A(1,2,16) 114.0607 estimate D2E/DX2 ! ! A9 A(1,2,29) 106.8796 estimate D2E/DX2 ! ! A10 A(3,2,16) 113.6598 estimate D2E/DX2 ! ! A11 A(3,2,29) 107.0296 estimate D2E/DX2 ! ! A12 A(16,2,29) 105.7935 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6175 estimate D2E/DX2 ! ! A14 A(2,3,14) 110.9306 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.2731 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.1519 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.5987 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.1386 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2737 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.6052 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.7701 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.6566 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.368 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.0516 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.4149 estimate D2E/DX2 ! ! A26 A(4,5,9) 111.9906 estimate D2E/DX2 ! ! A27 A(4,5,11) 108.7814 estimate D2E/DX2 ! ! A28 A(6,5,9) 111.942 estimate D2E/DX2 ! ! A29 A(6,5,11) 108.829 estimate D2E/DX2 ! ! A30 A(9,5,11) 104.6413 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.7056 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.1829 estimate D2E/DX2 ! ! A33 A(1,6,8) 111.0438 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.2295 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.3444 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.1896 estimate D2E/DX2 ! ! A37 A(5,9,10) 108.2357 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.8794 estimate D2E/DX2 ! ! A39 A(2,16,21) 109.6298 estimate D2E/DX2 ! ! A40 A(2,16,25) 112.3051 estimate D2E/DX2 ! ! A41 A(17,16,21) 107.6558 estimate D2E/DX2 ! ! A42 A(17,16,25) 108.6499 estimate D2E/DX2 ! ! A43 A(21,16,25) 108.5991 estimate D2E/DX2 ! ! A44 A(16,17,18) 111.8629 estimate D2E/DX2 ! ! A45 A(16,17,19) 111.1231 estimate D2E/DX2 ! ! A46 A(16,17,20) 110.0135 estimate D2E/DX2 ! ! A47 A(18,17,19) 108.2591 estimate D2E/DX2 ! ! A48 A(18,17,20) 107.5025 estimate D2E/DX2 ! ! A49 A(19,17,20) 107.9268 estimate D2E/DX2 ! ! A50 A(16,21,22) 112.3929 estimate D2E/DX2 ! ! A51 A(16,21,23) 110.0454 estimate D2E/DX2 ! ! A52 A(16,21,24) 110.9369 estimate D2E/DX2 ! ! A53 A(22,21,23) 107.2688 estimate D2E/DX2 ! ! A54 A(22,21,24) 108.1638 estimate D2E/DX2 ! ! A55 A(23,21,24) 107.8566 estimate D2E/DX2 ! ! A56 A(16,25,26) 111.9196 estimate D2E/DX2 ! ! A57 A(16,25,27) 109.6126 estimate D2E/DX2 ! ! A58 A(16,25,28) 111.7598 estimate D2E/DX2 ! ! A59 A(26,25,27) 107.5236 estimate D2E/DX2 ! ! A60 A(26,25,28) 108.3639 estimate D2E/DX2 ! ! A61 A(27,25,28) 107.4729 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 55.581 estimate D2E/DX2 ! ! D2 D(6,1,2,16) -176.2783 estimate D2E/DX2 ! ! D3 D(6,1,2,29) -59.7287 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 177.365 estimate D2E/DX2 ! ! D5 D(30,1,2,16) -54.4942 estimate D2E/DX2 ! ! D6 D(30,1,2,29) 62.0553 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -65.322 estimate D2E/DX2 ! ! D8 D(31,1,2,16) 62.8187 estimate D2E/DX2 ! ! D9 D(31,1,2,29) 179.3683 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -56.1563 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 63.512 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -178.5106 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -179.0675 estimate D2E/DX2 ! ! D14 D(30,1,6,7) -59.3992 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 58.5782 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 65.0422 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -175.2895 estimate D2E/DX2 ! ! D18 D(31,1,6,8) -57.3121 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -56.3045 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -178.269 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 63.8281 estimate D2E/DX2 ! ! D22 D(16,2,3,4) 175.3298 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 53.3653 estimate D2E/DX2 ! ! D24 D(16,2,3,15) -64.5376 estimate D2E/DX2 ! ! D25 D(29,2,3,4) 58.9083 estimate D2E/DX2 ! ! D26 D(29,2,3,14) -63.0562 estimate D2E/DX2 ! ! D27 D(29,2,3,15) 179.0409 estimate D2E/DX2 ! ! D28 D(1,2,16,17) 54.2887 estimate D2E/DX2 ! ! D29 D(1,2,16,21) 172.413 estimate D2E/DX2 ! ! D30 D(1,2,16,25) -66.768 estimate D2E/DX2 ! ! D31 D(3,2,16,17) 179.9678 estimate D2E/DX2 ! ! D32 D(3,2,16,21) -61.908 estimate D2E/DX2 ! ! D33 D(3,2,16,25) 58.9111 estimate D2E/DX2 ! ! D34 D(29,2,16,17) -62.8894 estimate D2E/DX2 ! ! D35 D(29,2,16,21) 55.2349 estimate D2E/DX2 ! ! D36 D(29,2,16,25) 176.0539 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 57.5169 estimate D2E/DX2 ! ! D38 D(2,3,4,12) -62.6882 estimate D2E/DX2 ! ! D39 D(2,3,4,13) 179.4069 estimate D2E/DX2 ! ! D40 D(14,3,4,5) -179.4991 estimate D2E/DX2 ! ! D41 D(14,3,4,12) 60.2958 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -57.609 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -63.0112 estimate D2E/DX2 ! ! D44 D(15,3,4,12) 176.7837 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 58.8789 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -55.8338 estimate D2E/DX2 ! ! D47 D(3,4,5,9) 178.6946 estimate D2E/DX2 ! ! D48 D(3,4,5,11) 63.5273 estimate D2E/DX2 ! ! D49 D(12,4,5,6) 64.9303 estimate D2E/DX2 ! ! D50 D(12,4,5,9) -60.5413 estimate D2E/DX2 ! ! D51 D(12,4,5,11) -175.7086 estimate D2E/DX2 ! ! D52 D(13,4,5,6) -178.5343 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 55.9941 estimate D2E/DX2 ! ! D54 D(13,4,5,11) -59.1732 estimate D2E/DX2 ! ! D55 D(4,5,6,1) 55.1542 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -65.0744 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 178.477 estimate D2E/DX2 ! ! D58 D(9,5,6,1) -179.3467 estimate D2E/DX2 ! ! D59 D(9,5,6,7) 60.4247 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -56.0239 estimate D2E/DX2 ! ! D61 D(11,5,6,1) -64.1781 estimate D2E/DX2 ! ! D62 D(11,5,6,7) 175.5933 estimate D2E/DX2 ! ! D63 D(11,5,6,8) 59.1448 estimate D2E/DX2 ! ! D64 D(4,5,9,10) 62.0962 estimate D2E/DX2 ! ! D65 D(6,5,9,10) -62.5319 estimate D2E/DX2 ! ! D66 D(11,5,9,10) 179.7661 estimate D2E/DX2 ! ! D67 D(2,16,17,18) -70.3514 estimate D2E/DX2 ! ! D68 D(2,16,17,19) 50.7749 estimate D2E/DX2 ! ! D69 D(2,16,17,20) 170.2403 estimate D2E/DX2 ! ! D70 D(21,16,17,18) 170.3094 estimate D2E/DX2 ! ! D71 D(21,16,17,19) -68.5643 estimate D2E/DX2 ! ! D72 D(21,16,17,20) 50.9011 estimate D2E/DX2 ! ! D73 D(25,16,17,18) 52.878 estimate D2E/DX2 ! ! D74 D(25,16,17,19) 174.0044 estimate D2E/DX2 ! ! D75 D(25,16,17,20) -66.5302 estimate D2E/DX2 ! ! D76 D(2,16,21,22) 66.8489 estimate D2E/DX2 ! ! D77 D(2,16,21,23) -173.6722 estimate D2E/DX2 ! ! D78 D(2,16,21,24) -54.3919 estimate D2E/DX2 ! ! D79 D(17,16,21,22) -173.653 estimate D2E/DX2 ! ! D80 D(17,16,21,23) -54.1741 estimate D2E/DX2 ! ! D81 D(17,16,21,24) 65.1062 estimate D2E/DX2 ! ! D82 D(25,16,21,22) -56.1887 estimate D2E/DX2 ! ! D83 D(25,16,21,23) 63.2903 estimate D2E/DX2 ! ! D84 D(25,16,21,24) -177.4294 estimate D2E/DX2 ! ! D85 D(2,16,25,26) 58.5748 estimate D2E/DX2 ! ! D86 D(2,16,25,27) 177.7798 estimate D2E/DX2 ! ! D87 D(2,16,25,28) -63.1793 estimate D2E/DX2 ! ! D88 D(17,16,25,26) -63.1856 estimate D2E/DX2 ! ! D89 D(17,16,25,27) 56.0194 estimate D2E/DX2 ! ! D90 D(17,16,25,28) 175.0603 estimate D2E/DX2 ! ! D91 D(21,16,25,26) 179.9857 estimate D2E/DX2 ! ! D92 D(21,16,25,27) -60.8093 estimate D2E/DX2 ! ! D93 D(21,16,25,28) 58.2316 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 186 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533778 3 6 0 1.454977 0.000000 2.032396 4 6 0 2.243828 -1.183134 1.468775 5 6 0 2.231909 -1.179997 -0.052839 6 6 0 0.801789 -1.170150 -0.572393 7 1 0 0.322737 -2.114208 -0.278279 8 1 0 0.813681 -1.140640 -1.663946 9 8 0 2.984755 -2.255276 -0.592396 10 1 0 2.578769 -3.080568 -0.306836 11 1 0 2.743280 -0.278364 -0.407744 12 1 0 1.799762 -2.123945 1.821763 13 1 0 3.277343 -1.163838 1.823123 14 1 0 1.493451 -0.030764 3.121677 15 1 0 1.944748 0.927783 1.718246 16 6 0 -0.876360 1.116027 2.167353 17 6 0 -2.304382 1.037198 1.610913 18 1 0 -2.350189 1.343188 0.560406 19 1 0 -2.702620 0.021505 1.689692 20 1 0 -2.962538 1.700972 2.175294 21 6 0 -0.956475 0.908839 3.686833 22 1 0 0.004231 1.059573 4.177380 23 1 0 -1.660392 1.621392 4.125690 24 1 0 -1.307791 -0.101804 3.926483 25 6 0 -0.320176 2.518514 1.893656 26 1 0 -0.239855 2.723970 0.822557 27 1 0 -0.989374 3.269218 2.323716 28 1 0 0.665969 2.659370 2.346624 29 1 0 -0.450404 -0.952422 1.853463 30 1 0 -1.019804 -0.046933 -0.388660 31 1 0 0.432488 0.941248 -0.365743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533778 0.000000 3 C 2.499518 1.538043 0.000000 4 C 2.931189 2.537478 1.529627 0.000000 5 C 2.525194 2.981806 2.518774 1.521664 0.000000 6 C 1.529624 2.539306 2.929305 2.499203 1.521603 7 H 2.156727 2.803138 3.330324 2.758566 2.137407 8 H 2.175282 3.491214 3.921130 3.443990 2.146761 9 O 3.787607 4.302982 3.783652 2.438625 1.419199 10 H 4.029156 4.419028 4.028004 2.620160 1.948588 11 H 2.787352 3.372326 2.773354 2.142285 1.095628 12 H 3.327027 2.798789 2.162033 1.098600 2.142877 13 H 3.926739 3.489874 2.172403 1.092744 2.147657 14 H 3.460666 2.180084 1.090395 2.150141 3.455953 15 H 2.755938 2.162603 1.095147 2.146545 2.768021 16 C 2.590548 1.554008 2.588216 3.938238 4.456715 17 C 2.996831 2.528222 3.922525 5.063229 5.316198 18 H 2.764344 2.876629 4.295369 5.320942 5.266703 19 H 3.187424 2.707199 4.171753 5.095812 5.369320 20 H 4.049919 3.475843 4.735839 5.993620 6.344040 21 C 3.915810 2.525169 3.062393 4.420189 5.339867 22 H 4.309666 2.848042 2.797913 4.169181 5.279487 23 H 4.733617 3.479054 4.088559 5.492494 6.360652 24 H 4.139800 2.728684 3.351241 4.452370 5.433873 25 C 3.167232 2.564164 3.084368 4.522923 4.897036 26 H 2.855546 2.825487 3.428728 4.674584 4.702860 27 H 4.131139 3.505803 4.092372 5.568479 5.984998 28 H 3.608657 2.859455 2.791688 4.245597 4.790651 29 H 2.131970 1.100986 2.137663 2.731318 3.298573 30 H 1.092364 2.176688 3.462406 3.923303 3.459804 31 H 1.098527 2.163602 2.771732 3.340570 2.799198 6 7 8 9 10 6 C 0.000000 7 H 1.098744 0.000000 8 H 1.092016 1.763216 0.000000 9 O 2.437876 2.684196 2.665369 0.000000 10 H 2.622571 2.454455 2.953066 0.963055 0.000000 11 H 2.142844 3.040742 2.458641 2.000147 2.808842 12 H 2.763632 2.567464 3.753586 2.692512 2.460267 13 H 3.444838 3.748172 4.269639 2.666754 2.949337 14 H 3.927181 4.155841 4.959445 4.578950 4.715287 15 H 3.309790 3.983809 4.122731 4.068482 4.535396 16 C 3.943222 4.225324 4.756851 5.821521 5.972515 17 C 4.391755 4.516875 5.018964 6.608323 6.669252 18 H 4.187490 4.449889 4.596436 6.537548 6.679548 19 H 4.337966 4.193681 4.996183 6.537422 6.442209 20 H 5.473873 5.600773 6.088872 7.660438 7.728531 21 C 5.055165 5.147554 5.997054 6.622441 6.660534 22 H 5.307364 5.479711 6.294223 6.528592 6.623988 23 H 5.993915 6.105935 6.875299 7.672436 7.728273 24 H 5.082477 4.938463 6.068996 6.594214 6.472973 25 C 4.576729 5.156815 5.227961 6.316019 6.678006 26 H 4.265569 4.993627 4.714642 6.098614 6.550789 27 H 5.594972 6.121543 6.212834 7.403881 7.744110 28 H 4.817088 5.458477 5.526895 6.178055 6.606553 29 H 2.738644 2.547904 3.742392 4.413612 4.286233 30 H 2.147924 2.467433 2.486809 4.577640 4.707374 31 H 2.153391 3.058677 2.482922 4.096732 4.559057 11 12 13 14 15 11 H 0.000000 12 H 3.044191 0.000000 13 H 2.458873 1.762116 0.000000 14 H 3.752359 2.482944 2.480397 0.000000 15 H 2.571436 3.056923 2.482275 1.758436 0.000000 16 C 4.655883 4.216453 4.750740 2.800333 2.862827 17 C 5.593261 5.184716 6.003769 4.224510 4.251893 18 H 5.432327 5.552849 6.288780 4.818861 4.467621 19 H 5.843542 4.989172 6.097770 4.433997 4.734995 20 H 6.568579 6.118373 6.875121 4.873437 4.988805 21 C 5.644750 4.502567 5.068986 2.684100 3.506107 22 H 5.505982 4.348293 4.604275 2.126292 3.135333 23 H 6.599502 5.595381 6.118868 3.699241 4.390206 24 H 5.935308 4.263307 5.155143 2.915427 4.063910 25 C 4.743810 5.104090 5.148479 3.360966 2.773279 26 H 4.407578 5.353572 5.337309 3.984829 2.966654 27 H 5.829145 6.092409 6.173124 4.206072 3.802366 28 H 4.531231 4.943791 4.659426 2.919290 2.242438 29 H 3.970772 2.537069 3.733861 2.497278 3.047984 30 H 3.770242 4.141244 4.960336 4.317312 3.765328 31 H 2.613232 4.006249 4.161217 3.772605 2.574902 16 17 18 19 20 16 C 0.000000 17 C 1.534629 0.000000 18 H 2.192271 1.095122 0.000000 19 H 2.182055 1.093815 1.773792 0.000000 20 H 2.166648 1.091922 1.763759 1.767478 0.000000 21 C 1.535632 2.478462 3.450456 2.797313 2.633727 22 H 2.195185 3.452093 4.325070 3.820107 3.636132 23 H 2.169143 2.660847 3.642041 3.095152 2.346478 24 H 2.182609 2.766294 3.808552 2.638936 3.009128 25 C 1.533368 2.492250 2.698129 3.457266 2.780246 26 H 2.190684 2.780104 2.535507 3.757719 3.207714 27 H 2.161817 2.686866 2.944601 3.726236 2.524836 28 H 2.189252 3.463480 3.744345 4.328658 3.756853 29 H 2.135052 2.730321 3.248231 2.459233 3.668091 30 H 2.811806 2.612235 2.145481 2.675088 3.661045 31 H 2.856607 3.377400 2.960169 3.860005 4.308161 21 22 23 24 25 21 C 0.000000 22 H 1.089180 0.000000 23 H 1.093538 1.757635 0.000000 24 H 1.096473 1.770070 1.770145 0.000000 25 C 2.492271 2.729312 2.753721 3.460322 0.000000 26 H 3.465880 3.752950 3.760889 4.331263 1.093580 27 H 2.725906 3.050549 2.532332 3.746203 1.093771 28 H 2.737306 2.519706 3.107157 3.743763 1.094304 29 H 2.661136 3.107316 3.640275 2.399182 3.473610 30 H 4.186545 4.808505 4.855205 4.325090 3.504278 31 H 4.284115 4.564797 5.001570 4.747602 2.856423 26 27 28 29 30 26 H 0.000000 27 H 1.764244 0.000000 28 H 1.774111 1.764256 0.000000 29 H 3.823997 4.281807 3.812419 0.000000 30 H 3.123023 4.284247 4.200915 2.484198 0.000000 31 H 2.245483 3.830708 3.219222 3.048009 1.756752 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272131 1.253030 0.196631 2 6 0 -0.454928 0.003888 -0.316696 3 6 0 0.272498 -1.246471 0.205828 4 6 0 1.748543 -1.248636 -0.195475 5 6 0 2.460121 -0.002475 0.310688 6 6 0 1.753373 1.250540 -0.185030 7 1 0 1.844272 1.286236 -1.279425 8 1 0 2.261563 2.132709 0.209965 9 8 0 3.838344 -0.003031 -0.027876 10 1 0 3.912801 -0.002420 -0.988048 11 1 0 2.444059 -0.007538 1.406187 12 1 0 1.832825 -1.281180 -1.290353 13 1 0 2.253985 -2.136882 0.191352 14 1 0 -0.200525 -2.156020 -0.165563 15 1 0 0.207638 -1.272117 1.298752 16 6 0 -1.983172 -0.000337 -0.034930 17 6 0 -2.619605 1.281243 -0.589540 18 1 0 -2.329478 2.164270 -0.010418 19 1 0 -2.331544 1.445211 -1.631926 20 1 0 -3.708159 1.205438 -0.549606 21 6 0 -2.636333 -1.191950 -0.750197 22 1 0 -2.319931 -2.148488 -0.336389 23 1 0 -3.723993 -1.138830 -0.650201 24 1 0 -2.396378 -1.186211 -1.820076 25 6 0 -2.298589 -0.096083 1.462589 26 1 0 -1.856834 0.730233 2.026477 27 1 0 -3.381214 -0.055834 1.613054 28 1 0 -1.941792 -1.036806 1.892981 29 1 0 -0.352323 0.002111 -1.412889 30 1 0 -0.191931 2.161184 -0.194728 31 1 0 0.185972 1.302681 1.290648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2536567 0.6020827 0.5470415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.2584586731 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.73D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -468.266512652 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0044 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61578 -10.58026 -10.54694 -10.53721 -10.53057 Alpha occ. eigenvalues -- -10.53034 -10.52863 -10.52854 -10.52158 -10.52141 Alpha occ. eigenvalues -- -10.52118 -1.14163 -0.95014 -0.90421 -0.84261 Alpha occ. eigenvalues -- -0.81666 -0.77736 -0.77630 -0.70341 -0.69860 Alpha occ. eigenvalues -- -0.65886 -0.60885 -0.57812 -0.54059 -0.53122 Alpha occ. eigenvalues -- -0.51575 -0.50914 -0.50376 -0.49631 -0.47377 Alpha occ. eigenvalues -- -0.47271 -0.44910 -0.44273 -0.43858 -0.42608 Alpha occ. eigenvalues -- -0.41926 -0.40679 -0.40187 -0.39808 -0.38148 Alpha occ. eigenvalues -- -0.36956 -0.36267 -0.35228 -0.32929 Alpha virt. eigenvalues -- 0.00875 0.01834 0.02173 0.02345 0.03600 Alpha virt. eigenvalues -- 0.04392 0.04477 0.04514 0.04988 0.06737 Alpha virt. eigenvalues -- 0.07123 0.07442 0.07617 0.07905 0.07993 Alpha virt. eigenvalues -- 0.08915 0.09584 0.10856 0.11056 0.11669 Alpha virt. eigenvalues -- 0.11904 0.11994 0.12155 0.13876 0.14412 Alpha virt. eigenvalues -- 0.14794 0.15413 0.15722 0.16903 0.17028 Alpha virt. eigenvalues -- 0.17668 0.18087 0.18348 0.18700 0.19168 Alpha virt. eigenvalues -- 0.20238 0.20378 0.21552 0.21978 0.22080 Alpha virt. eigenvalues -- 0.22643 0.22730 0.23281 0.23906 0.24183 Alpha virt. eigenvalues -- 0.24839 0.25149 0.25709 0.26219 0.26823 Alpha virt. eigenvalues -- 0.27411 0.27614 0.28408 0.28752 0.29517 Alpha virt. eigenvalues -- 0.29825 0.30316 0.30570 0.30946 0.32045 Alpha virt. eigenvalues -- 0.32567 0.33150 0.33326 0.33625 0.33972 Alpha virt. eigenvalues -- 0.34665 0.35175 0.35479 0.36320 0.37036 Alpha virt. eigenvalues -- 0.37556 0.37652 0.38731 0.42374 0.43483 Alpha virt. eigenvalues -- 0.44437 0.45985 0.46124 0.46584 0.47560 Alpha virt. eigenvalues -- 0.49274 0.49817 0.51101 0.53796 0.53996 Alpha virt. eigenvalues -- 0.54498 0.55110 0.56619 0.57633 0.58237 Alpha virt. eigenvalues -- 0.59733 0.59940 0.60154 0.62095 0.62878 Alpha virt. eigenvalues -- 0.63304 0.64680 0.65383 0.65742 0.66071 Alpha virt. eigenvalues -- 0.66839 0.68485 0.68966 0.69100 0.69724 Alpha virt. eigenvalues -- 0.70199 0.70391 0.70675 0.71400 0.72996 Alpha virt. eigenvalues -- 0.73279 0.73884 0.74718 0.75798 0.77497 Alpha virt. eigenvalues -- 0.77887 0.78500 0.78668 0.78936 0.79825 Alpha virt. eigenvalues -- 0.80698 0.81083 0.81889 0.82906 0.83613 Alpha virt. eigenvalues -- 0.85657 0.85709 0.88840 0.88970 0.90489 Alpha virt. eigenvalues -- 0.92007 0.92508 0.94782 0.94998 0.96286 Alpha virt. eigenvalues -- 0.97682 0.98617 1.02343 1.03090 1.05156 Alpha virt. eigenvalues -- 1.06268 1.07035 1.09382 1.09653 1.10632 Alpha virt. eigenvalues -- 1.12058 1.15326 1.15775 1.16353 1.17535 Alpha virt. eigenvalues -- 1.19569 1.21126 1.22296 1.22819 1.23985 Alpha virt. eigenvalues -- 1.24756 1.25662 1.26578 1.28208 1.29026 Alpha virt. eigenvalues -- 1.29208 1.32109 1.32647 1.32958 1.33550 Alpha virt. eigenvalues -- 1.35513 1.36180 1.37074 1.37677 1.38312 Alpha virt. eigenvalues -- 1.39545 1.41358 1.41972 1.42175 1.44495 Alpha virt. eigenvalues -- 1.45766 1.46980 1.47722 1.51218 1.52914 Alpha virt. eigenvalues -- 1.53681 1.54457 1.54803 1.56144 1.58967 Alpha virt. eigenvalues -- 1.59522 1.61512 1.62560 1.64638 1.65332 Alpha virt. eigenvalues -- 1.67828 1.68827 1.72796 1.77425 1.81944 Alpha virt. eigenvalues -- 1.82338 1.84172 1.84968 1.85920 1.86820 Alpha virt. eigenvalues -- 1.87729 1.90386 1.92527 1.93499 1.95899 Alpha virt. eigenvalues -- 1.96831 1.98893 1.99649 2.03175 2.03393 Alpha virt. eigenvalues -- 2.08408 2.08644 2.09134 2.10920 2.11309 Alpha virt. eigenvalues -- 2.13083 2.18461 2.20520 2.20638 2.24091 Alpha virt. eigenvalues -- 2.25386 2.26230 2.28074 2.29474 2.30603 Alpha virt. eigenvalues -- 2.31526 2.32186 2.33685 2.35441 2.35583 Alpha virt. eigenvalues -- 2.36358 2.38715 2.39352 2.40675 2.40928 Alpha virt. eigenvalues -- 2.41605 2.41900 2.42607 2.43815 2.44013 Alpha virt. eigenvalues -- 2.45169 2.45775 2.47714 2.48499 2.51041 Alpha virt. eigenvalues -- 2.51634 2.51873 2.55779 2.57224 2.57695 Alpha virt. eigenvalues -- 2.63354 2.65269 2.70099 2.72984 2.73486 Alpha virt. eigenvalues -- 2.74818 2.76630 2.78762 2.80379 2.81376 Alpha virt. eigenvalues -- 2.81651 2.82380 2.85488 2.90201 2.90404 Alpha virt. eigenvalues -- 2.94649 2.94952 2.96162 2.98985 3.00682 Alpha virt. eigenvalues -- 3.01365 3.01630 3.04886 3.06613 3.06786 Alpha virt. eigenvalues -- 3.08469 3.13680 3.20373 3.23336 3.24250 Alpha virt. eigenvalues -- 3.27308 3.28851 3.30142 3.33802 3.34854 Alpha virt. eigenvalues -- 3.35650 3.37133 3.37308 3.39788 3.40162 Alpha virt. eigenvalues -- 3.41562 3.43500 3.44353 3.45501 3.49855 Alpha virt. eigenvalues -- 3.50641 3.53981 3.54594 3.55136 3.58856 Alpha virt. eigenvalues -- 3.59317 3.59908 3.61048 3.62340 3.63780 Alpha virt. eigenvalues -- 3.64463 3.65683 3.67019 3.67824 3.68414 Alpha virt. eigenvalues -- 3.68860 3.70704 3.71456 3.74011 3.74734 Alpha virt. eigenvalues -- 3.76764 3.77980 3.78353 3.79433 3.80160 Alpha virt. eigenvalues -- 3.81759 3.84690 3.85711 3.88019 3.88996 Alpha virt. eigenvalues -- 3.90390 3.96606 3.97926 3.98909 4.00707 Alpha virt. eigenvalues -- 4.05249 4.07488 4.11381 4.16561 4.23388 Alpha virt. eigenvalues -- 4.24031 4.24625 4.25359 4.26072 4.28119 Alpha virt. eigenvalues -- 4.29473 4.29906 4.36062 4.38756 4.40103 Alpha virt. eigenvalues -- 4.43608 4.44604 4.47226 4.54465 4.55091 Alpha virt. eigenvalues -- 4.57077 4.58648 4.62852 4.64904 5.27735 Alpha virt. eigenvalues -- 5.58383 5.91918 6.91314 7.01511 7.06989 Alpha virt. eigenvalues -- 7.18866 7.36031 23.86698 23.97756 24.03927 Alpha virt. eigenvalues -- 24.07172 24.08433 24.09430 24.15148 24.17080 Alpha virt. eigenvalues -- 24.17637 24.22918 50.11830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.336794 -0.445804 -0.163878 0.091841 -0.045296 -0.279258 2 C -0.445804 6.906544 -0.288795 0.215886 -0.106774 0.188864 3 C -0.163878 -0.288795 6.332575 -0.328926 -0.102373 0.114577 4 C 0.091841 0.215886 -0.328926 5.785930 0.019407 0.008547 5 C -0.045296 -0.106774 -0.102373 0.019407 5.562888 0.002430 6 C -0.279258 0.188864 0.114577 0.008547 0.002430 5.765289 7 H -0.139040 0.023922 -0.011700 -0.028387 0.024453 0.506342 8 H -0.024933 0.009087 0.003873 0.014698 -0.071234 0.435091 9 O 0.046278 -0.016308 0.051901 -0.056574 0.122149 -0.054213 10 H 0.003092 -0.010435 0.002070 -0.055909 0.150944 -0.055775 11 H -0.038553 0.022446 -0.044950 -0.058840 0.572138 -0.062279 12 H -0.008177 0.023459 -0.142037 0.509552 0.024351 -0.029632 13 H 0.003983 0.008710 -0.023521 0.433869 -0.071720 0.015001 14 H 0.027764 -0.071778 0.401723 -0.013122 0.014710 -0.012386 15 H -0.055324 0.072155 0.389917 -0.008079 -0.011445 0.009794 16 C 0.396442 -0.986959 0.249328 -0.107090 0.074870 -0.130363 17 C -0.102710 0.035298 -0.030239 -0.009719 0.017455 0.013509 18 H 0.021688 -0.077182 0.000143 -0.001724 0.000136 0.007802 19 H -0.016689 0.034661 -0.000263 -0.000173 -0.001567 -0.005504 20 H 0.005118 0.032585 0.002207 0.000306 -0.000019 0.000800 21 C -0.074995 0.130643 -0.118831 0.016307 0.011727 -0.007019 22 H -0.000040 -0.054283 0.009424 0.007689 0.000371 -0.001867 23 H 0.001767 0.038522 0.004310 0.000496 -0.000141 0.000477 24 H 0.001708 -0.007901 -0.003307 -0.005055 -0.000732 -0.000028 25 C -0.077002 0.155807 -0.038249 0.003606 -0.063436 0.022852 26 H -0.017056 0.024398 -0.010330 -0.000700 0.000891 0.001905 27 H 0.003912 0.033743 0.004525 0.001483 -0.000379 0.001386 28 H 0.006737 -0.049337 0.005557 0.002997 0.002198 -0.000980 29 H -0.087379 0.539254 -0.073602 -0.009062 0.008553 -0.006587 30 H 0.422994 -0.078226 0.026672 -0.012214 0.011329 -0.014288 31 H 0.365984 0.092322 -0.053845 0.011933 -0.011736 -0.008184 7 8 9 10 11 12 1 C -0.139040 -0.024933 0.046278 0.003092 -0.038553 -0.008177 2 C 0.023922 0.009087 -0.016308 -0.010435 0.022446 0.023459 3 C -0.011700 0.003873 0.051901 0.002070 -0.044950 -0.142037 4 C -0.028387 0.014698 -0.056574 -0.055909 -0.058840 0.509552 5 C 0.024453 -0.071234 0.122149 0.150944 0.572138 0.024351 6 C 0.506342 0.435091 -0.054213 -0.055775 -0.062279 -0.029632 7 H 0.514199 -0.033920 -0.010968 0.003185 0.004592 -0.002312 8 H -0.033920 0.516439 0.002770 -0.001233 -0.008078 -0.000256 9 O -0.010968 0.002770 8.141099 0.223497 -0.069753 -0.010672 10 H 0.003185 -0.001233 0.223497 0.476077 0.008306 0.003110 11 H 0.004592 -0.008078 -0.069753 0.008306 0.542857 0.004507 12 H -0.002312 -0.000256 -0.010672 0.003110 0.004507 0.512948 13 H -0.000277 -0.000124 0.002763 -0.001193 -0.008103 -0.034267 14 H -0.000095 0.000136 -0.000578 0.000007 -0.000107 -0.005314 15 H -0.000604 -0.000031 -0.000098 -0.000038 -0.002072 0.005124 16 C -0.003890 0.000543 0.002345 -0.000642 -0.003140 -0.004575 17 C -0.000813 0.000952 -0.000291 0.000106 0.000391 0.000333 18 H -0.000024 0.000017 0.000003 0.000000 -0.000003 0.000001 19 H -0.000007 0.000016 0.000000 0.000000 0.000000 0.000000 20 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000166 -0.000334 -0.000197 0.000098 0.000238 -0.001258 22 H 0.000002 0.000000 0.000002 0.000000 -0.000002 -0.000013 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 24 H 0.000003 0.000001 0.000000 0.000000 -0.000001 -0.000008 25 C 0.000152 0.000012 0.000650 -0.000237 -0.001628 -0.000067 26 H -0.000008 0.000032 0.000007 0.000000 0.000028 0.000002 27 H 0.000001 -0.000002 0.000000 0.000000 0.000003 0.000002 28 H 0.000004 -0.000003 0.000006 0.000000 0.000023 -0.000008 29 H -0.002459 0.000093 -0.000080 -0.000176 -0.000735 -0.002699 30 H -0.006270 -0.004860 -0.000573 0.000007 -0.000172 -0.000105 31 H 0.005196 -0.005783 -0.000101 -0.000045 -0.002059 -0.000597 13 14 15 16 17 18 1 C 0.003983 0.027764 -0.055324 0.396442 -0.102710 0.021688 2 C 0.008710 -0.071778 0.072155 -0.986959 0.035298 -0.077182 3 C -0.023521 0.401723 0.389917 0.249328 -0.030239 0.000143 4 C 0.433869 -0.013122 -0.008079 -0.107090 -0.009719 -0.001724 5 C -0.071720 0.014710 -0.011445 0.074870 0.017455 0.000136 6 C 0.015001 -0.012386 0.009794 -0.130363 0.013509 0.007802 7 H -0.000277 -0.000095 -0.000604 -0.003890 -0.000813 -0.000024 8 H -0.000124 0.000136 -0.000031 0.000543 0.000952 0.000017 9 O 0.002763 -0.000578 -0.000098 0.002345 -0.000291 0.000003 10 H -0.001193 0.000007 -0.000038 -0.000642 0.000106 0.000000 11 H -0.008103 -0.000107 -0.002072 -0.003140 0.000391 -0.000003 12 H -0.034267 -0.005314 0.005124 -0.004575 0.000333 0.000001 13 H 0.517178 -0.005115 -0.005752 0.000428 -0.000356 0.000000 14 H -0.005115 0.546782 -0.033472 0.030125 -0.003042 0.000039 15 H -0.005752 -0.033472 0.510300 -0.046490 0.001946 0.000008 16 C 0.000428 0.030125 -0.046490 6.061004 0.019031 0.051708 17 C -0.000356 -0.003042 0.001946 0.019031 5.896392 0.365299 18 H 0.000000 0.000039 0.000008 0.051708 0.365299 0.522391 19 H 0.000001 0.000042 0.000009 -0.039585 0.392172 -0.026551 20 H 0.000000 -0.000039 -0.000007 -0.033866 0.429775 -0.026354 21 C 0.000697 -0.010395 0.003280 0.003880 -0.152809 0.026233 22 H 0.000019 -0.001683 -0.000381 0.034254 0.030975 -0.000397 23 H -0.000001 0.000236 -0.000108 -0.036189 -0.035710 0.000096 24 H 0.000010 -0.000040 0.000068 -0.002914 -0.015798 -0.000044 25 C 0.000596 -0.005858 0.005524 0.080726 -0.257258 -0.015836 26 H -0.000002 0.000139 -0.000574 -0.005578 -0.003133 0.000740 27 H -0.000002 -0.000135 0.000133 -0.035925 -0.032334 -0.000012 28 H 0.000025 -0.000893 -0.002690 0.026977 0.030259 0.000178 29 H 0.000097 -0.005368 0.004423 -0.025561 -0.012244 -0.000215 30 H 0.000138 -0.000360 -0.000117 0.002717 -0.003187 -0.003573 31 H -0.000029 -0.000233 -0.002125 -0.034762 -0.000168 -0.000955 19 20 21 22 23 24 1 C -0.016689 0.005118 -0.074995 -0.000040 0.001767 0.001708 2 C 0.034661 0.032585 0.130643 -0.054283 0.038522 -0.007901 3 C -0.000263 0.002207 -0.118831 0.009424 0.004310 -0.003307 4 C -0.000173 0.000306 0.016307 0.007689 0.000496 -0.005055 5 C -0.001567 -0.000019 0.011727 0.000371 -0.000141 -0.000732 6 C -0.005504 0.000800 -0.007019 -0.001867 0.000477 -0.000028 7 H -0.000007 -0.000004 0.000166 0.000002 0.000000 0.000003 8 H 0.000016 -0.000001 -0.000334 0.000000 0.000000 0.000001 9 O 0.000000 0.000000 -0.000197 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000098 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000238 -0.000002 0.000000 -0.000001 12 H 0.000000 0.000000 -0.001258 -0.000013 -0.000005 -0.000008 13 H 0.000001 0.000000 0.000697 0.000019 -0.000001 0.000010 14 H 0.000042 -0.000039 -0.010395 -0.001683 0.000236 -0.000040 15 H 0.000009 -0.000007 0.003280 -0.000381 -0.000108 0.000068 16 C -0.039585 -0.033866 0.003880 0.034254 -0.036189 -0.002914 17 C 0.392172 0.429775 -0.152809 0.030975 -0.035710 -0.015798 18 H -0.026551 -0.026354 0.026233 -0.000397 0.000096 -0.000044 19 H 0.503366 -0.024879 -0.016705 -0.000083 0.000014 0.000871 20 H -0.024879 0.507895 -0.030802 0.000152 0.001787 0.000003 21 C -0.016705 -0.030802 5.896970 0.377077 0.430845 0.373849 22 H -0.000083 0.000152 0.377077 0.522513 -0.026497 -0.026196 23 H 0.000014 0.001787 0.430845 -0.026497 0.507809 -0.025122 24 H 0.000871 0.000003 0.373849 -0.026196 -0.025122 0.508039 25 C 0.034789 -0.027318 -0.283822 -0.025708 -0.024800 0.039042 26 H -0.000204 0.000168 0.035263 0.000097 -0.000042 -0.000407 27 H 0.000002 0.001235 -0.034759 0.000116 0.001248 -0.000040 28 H -0.000392 -0.000035 -0.003257 0.000891 0.000189 -0.000070 29 H 0.001044 -0.000207 -0.010104 -0.000303 -0.000146 0.002167 30 H -0.000200 0.000579 -0.004397 0.000041 -0.000034 0.000075 31 H 0.000093 -0.000151 0.001913 0.000005 -0.000008 0.000025 25 26 27 28 29 30 1 C -0.077002 -0.017056 0.003912 0.006737 -0.087379 0.422994 2 C 0.155807 0.024398 0.033743 -0.049337 0.539254 -0.078226 3 C -0.038249 -0.010330 0.004525 0.005557 -0.073602 0.026672 4 C 0.003606 -0.000700 0.001483 0.002997 -0.009062 -0.012214 5 C -0.063436 0.000891 -0.000379 0.002198 0.008553 0.011329 6 C 0.022852 0.001905 0.001386 -0.000980 -0.006587 -0.014288 7 H 0.000152 -0.000008 0.000001 0.000004 -0.002459 -0.006270 8 H 0.000012 0.000032 -0.000002 -0.000003 0.000093 -0.004860 9 O 0.000650 0.000007 0.000000 0.000006 -0.000080 -0.000573 10 H -0.000237 0.000000 0.000000 0.000000 -0.000176 0.000007 11 H -0.001628 0.000028 0.000003 0.000023 -0.000735 -0.000172 12 H -0.000067 0.000002 0.000002 -0.000008 -0.002699 -0.000105 13 H 0.000596 -0.000002 -0.000002 0.000025 0.000097 0.000138 14 H -0.005858 0.000139 -0.000135 -0.000893 -0.005368 -0.000360 15 H 0.005524 -0.000574 0.000133 -0.002690 0.004423 -0.000117 16 C 0.080726 -0.005578 -0.035925 0.026977 -0.025561 0.002717 17 C -0.257258 -0.003133 -0.032334 0.030259 -0.012244 -0.003187 18 H -0.015836 0.000740 -0.000012 0.000178 -0.000215 -0.003573 19 H 0.034789 -0.000204 0.000002 -0.000392 0.001044 -0.000200 20 H -0.027318 0.000168 0.001235 -0.000035 -0.000207 0.000579 21 C -0.283822 0.035263 -0.034759 -0.003257 -0.010104 -0.004397 22 H -0.025708 0.000097 0.000116 0.000891 -0.000303 0.000041 23 H -0.024800 -0.000042 0.001248 0.000189 -0.000146 -0.000034 24 H 0.039042 -0.000407 -0.000040 -0.000070 0.002167 0.000075 25 C 5.835368 0.356286 0.440857 0.357783 0.009865 0.004056 26 H 0.356286 0.513415 -0.025407 -0.026165 -0.000383 -0.000599 27 H 0.440857 -0.025407 0.501175 -0.025242 -0.000176 -0.000085 28 H 0.357783 -0.026165 -0.025242 0.517016 -0.000215 0.000078 29 H 0.009865 -0.000383 -0.000176 -0.000215 0.521462 -0.004849 30 H 0.004056 -0.000599 -0.000085 0.000078 -0.004849 0.547732 31 H -0.001124 -0.002302 -0.000041 -0.000156 0.004477 -0.033886 31 1 C 0.365984 2 C 0.092322 3 C -0.053845 4 C 0.011933 5 C -0.011736 6 C -0.008184 7 H 0.005196 8 H -0.005783 9 O -0.000101 10 H -0.000045 11 H -0.002059 12 H -0.000597 13 H -0.000029 14 H -0.000233 15 H -0.002125 16 C -0.034762 17 C -0.000168 18 H -0.000955 19 H 0.000093 20 H -0.000151 21 C 0.001913 22 H 0.000005 23 H -0.000008 24 H 0.000025 25 C -0.001124 26 H -0.002302 27 H -0.000041 28 H -0.000156 29 H 0.004477 30 H -0.033886 31 H 0.510951 Mulliken charges: 1 1 C -0.159970 2 C -0.394520 3 C -0.163954 4 C -0.428975 5 C -0.134147 6 C -0.426304 7 H 0.158561 8 H 0.167031 9 O -0.373064 10 H 0.255187 11 H 0.144948 12 H 0.158615 13 H 0.166950 14 H 0.148312 15 H 0.166725 16 C 0.463148 17 C -0.574084 18 H 0.156389 19 H 0.165723 20 H 0.161073 21 C -0.559502 22 H 0.153825 23 H 0.161008 24 H 0.161805 25 C -0.525628 26 H 0.159521 27 H 0.164719 28 H 0.158526 29 H 0.151117 30 H 0.151576 31 H 0.165390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156996 2 C -0.243403 3 C 0.151083 4 C -0.103410 5 C 0.010800 6 C -0.100712 9 O -0.117877 16 C 0.463148 17 C -0.090899 21 C -0.082864 25 C -0.042862 Electronic spatial extent (au): = 2258.2249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6405 Y= 0.0006 Z= -0.9814 Tot= 1.9117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7122 YY= -72.5202 ZZ= -70.2263 XY= 0.0329 XZ= -4.7424 YZ= 0.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5593 YY= 2.6327 ZZ= 4.9266 XY= 0.0329 XZ= -4.7424 YZ= 0.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7498 YYY= -0.5532 ZZZ= -3.4877 XYY= 6.8770 XXY= 0.0397 XXZ= -20.6086 XZZ= 16.4113 YZZ= 0.4217 YYZ= 1.9077 XYZ= 0.0598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2379.4429 YYYY= -564.4415 ZZZZ= -318.1168 XXXY= 0.3009 XXXZ= -99.7369 YYYX= 1.0651 YYYZ= -0.0200 ZZZX= -4.5561 ZZZY= 0.0479 XXYY= -471.9599 XXZZ= -391.7852 YYZZ= -149.9653 XXYZ= -0.0039 YYXZ= -0.6119 ZZXY= -0.8087 N-N= 6.902584586731D+02 E-N=-2.468083145079D+03 KE= 4.662377328384D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693597 0.001990396 -0.001588849 2 6 0.001179009 -0.000181418 0.001163744 3 6 -0.001885414 -0.001147559 -0.001177802 4 6 0.000839693 0.000250990 0.000166301 5 6 0.000070802 -0.000058619 0.000066161 6 6 0.000373584 -0.000690027 0.000819173 7 1 0.000089491 0.000173110 -0.000287356 8 1 -0.000146344 0.000097367 0.000066097 9 8 -0.000197818 -0.000300721 0.000068861 10 1 0.000140032 0.000438590 -0.000133428 11 1 -0.000047119 -0.000233408 0.000124403 12 1 -0.000120431 0.000345661 -0.000294018 13 1 -0.000265810 -0.000095836 -0.000352322 14 1 -0.000041520 0.000354311 0.000160520 15 1 0.000043443 0.000321519 0.000204326 16 6 0.000202673 -0.000015357 0.000338690 17 6 0.000441041 0.000736438 -0.002513542 18 1 -0.000092683 -0.000719408 0.002689232 19 1 0.000043437 0.000062265 -0.000041786 20 1 -0.000231915 0.000192654 -0.000060925 21 6 -0.002050780 -0.001288714 -0.000014221 22 1 0.000979451 0.000050533 0.000027360 23 1 0.000398392 -0.000443536 -0.000258891 24 1 0.000447953 0.001737829 -0.000444076 25 6 0.000943519 0.000536813 0.000271401 26 1 -0.000104890 -0.000368920 0.001058940 27 1 0.000452401 -0.000271691 -0.000344228 28 1 -0.001615800 -0.000224708 -0.000707968 29 1 0.000178708 0.000332804 -0.000109872 30 1 0.000994767 -0.000199021 0.000567270 31 1 -0.000324277 -0.001382336 0.000536805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689232 RMS 0.000769344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778702 RMS 0.000384945 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00295 0.00308 0.00325 0.00554 Eigenvalues --- 0.00572 0.00725 0.01438 0.01904 0.01913 Eigenvalues --- 0.03401 0.03744 0.03927 0.04233 0.04358 Eigenvalues --- 0.04426 0.04755 0.04824 0.04893 0.04921 Eigenvalues --- 0.05268 0.05323 0.05326 0.05380 0.05541 Eigenvalues --- 0.05574 0.05585 0.05625 0.05737 0.06138 Eigenvalues --- 0.06274 0.07651 0.08131 0.08133 0.08195 Eigenvalues --- 0.08221 0.08574 0.09158 0.12109 0.13440 Eigenvalues --- 0.14318 0.14476 0.15774 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16223 0.18072 Eigenvalues --- 0.20769 0.27313 0.27561 0.27853 0.28104 Eigenvalues --- 0.28909 0.29000 0.29115 0.29458 0.29715 Eigenvalues --- 0.29805 0.33573 0.33821 0.33837 0.33846 Eigenvalues --- 0.34075 0.34170 0.34225 0.34227 0.34320 Eigenvalues --- 0.34375 0.34380 0.34402 0.34407 0.34497 Eigenvalues --- 0.34541 0.34581 0.34592 0.34767 0.34908 Eigenvalues --- 0.42581 0.54821 RFO step: Lambda=-1.24913078D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01601395 RMS(Int)= 0.00010177 Iteration 2 RMS(Cart)= 0.00012641 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00024 0.00000 0.00078 0.00078 2.89920 R2 2.89057 0.00027 0.00000 0.00058 0.00058 2.89115 R3 2.06427 -0.00112 0.00000 -0.00324 -0.00324 2.06103 R4 2.07592 -0.00149 0.00000 -0.00441 -0.00441 2.07151 R5 2.90648 -0.00152 0.00000 -0.00510 -0.00511 2.90138 R6 2.93665 0.00010 0.00000 0.00036 0.00036 2.93700 R7 2.08056 -0.00039 0.00000 -0.00117 -0.00117 2.07939 R8 2.89058 0.00007 0.00000 0.00059 0.00059 2.89117 R9 2.06055 0.00015 0.00000 0.00042 0.00042 2.06097 R10 2.06953 0.00023 0.00000 0.00069 0.00069 2.07021 R11 2.87553 -0.00048 0.00000 -0.00155 -0.00156 2.87397 R12 2.07605 -0.00034 0.00000 -0.00101 -0.00101 2.07504 R13 2.06499 -0.00037 0.00000 -0.00106 -0.00106 2.06392 R14 2.87541 -0.00026 0.00000 -0.00103 -0.00102 2.87439 R15 2.68190 -0.00011 0.00000 -0.00026 -0.00026 2.68164 R16 2.07044 -0.00026 0.00000 -0.00075 -0.00075 2.06969 R17 2.07633 -0.00026 0.00000 -0.00077 -0.00077 2.07555 R18 2.06361 -0.00007 0.00000 -0.00019 -0.00019 2.06342 R19 1.81991 -0.00047 0.00000 -0.00086 -0.00086 1.81905 R20 2.90003 -0.00019 0.00000 -0.00067 -0.00067 2.89936 R21 2.90192 -0.00068 0.00000 -0.00235 -0.00235 2.89958 R22 2.89765 -0.00046 0.00000 -0.00159 -0.00159 2.89606 R23 2.06948 -0.00278 0.00000 -0.00812 -0.00812 2.06137 R24 2.06701 -0.00008 0.00000 -0.00022 -0.00022 2.06679 R25 2.06343 0.00023 0.00000 0.00065 0.00065 2.06409 R26 2.05825 0.00089 0.00000 0.00254 0.00254 2.06079 R27 2.06649 -0.00065 0.00000 -0.00189 -0.00189 2.06460 R28 2.07203 -0.00185 0.00000 -0.00541 -0.00541 2.06662 R29 2.06657 -0.00111 0.00000 -0.00323 -0.00323 2.06334 R30 2.06693 -0.00060 0.00000 -0.00174 -0.00174 2.06519 R31 2.06794 -0.00178 0.00000 -0.00518 -0.00518 2.06276 A1 1.95434 -0.00013 0.00000 -0.00166 -0.00167 1.95267 A2 1.93456 -0.00009 0.00000 -0.00106 -0.00106 1.93350 A3 1.91022 0.00013 0.00000 0.00090 0.00090 1.91112 A4 1.90006 0.00007 0.00000 -0.00033 -0.00033 1.89973 A5 1.90129 -0.00010 0.00000 -0.00078 -0.00078 1.90052 A6 1.86074 0.00013 0.00000 0.00317 0.00317 1.86391 A7 1.90095 -0.00012 0.00000 -0.00114 -0.00114 1.89981 A8 1.99073 0.00014 0.00000 0.00020 0.00020 1.99094 A9 1.86540 -0.00005 0.00000 0.00000 0.00000 1.86541 A10 1.98374 -0.00003 0.00000 -0.00071 -0.00071 1.98303 A11 1.86802 0.00006 0.00000 0.00100 0.00100 1.86901 A12 1.84644 0.00000 0.00000 0.00084 0.00084 1.84729 A13 1.94809 0.00042 0.00000 0.00453 0.00452 1.95261 A14 1.93610 -0.00025 0.00000 -0.00139 -0.00140 1.93471 A15 1.90717 -0.00012 0.00000 -0.00161 -0.00162 1.90555 A16 1.90506 0.00008 0.00000 0.00168 0.00168 1.90674 A17 1.89541 -0.00007 0.00000 0.00021 0.00021 1.89562 A18 1.86992 -0.00009 0.00000 -0.00372 -0.00373 1.86620 A19 1.94209 0.00011 0.00000 0.00101 0.00101 1.94310 A20 1.91297 -0.00020 0.00000 -0.00228 -0.00228 1.91069 A21 1.93330 0.00026 0.00000 0.00319 0.00319 1.93649 A22 1.89642 -0.00009 0.00000 -0.00300 -0.00301 1.89341 A23 1.90883 -0.00021 0.00000 -0.00058 -0.00058 1.90825 A24 1.86840 0.00011 0.00000 0.00157 0.00157 1.86997 A25 1.92710 -0.00021 0.00000 -0.00148 -0.00148 1.92562 A26 1.95461 0.00016 0.00000 0.00095 0.00096 1.95556 A27 1.89859 0.00001 0.00000 -0.00009 -0.00009 1.89850 A28 1.95376 0.00005 0.00000 -0.00012 -0.00012 1.95364 A29 1.89942 0.00007 0.00000 0.00094 0.00094 1.90036 A30 1.82634 -0.00006 0.00000 -0.00010 -0.00010 1.82624 A31 1.94963 0.00000 0.00000 0.00027 0.00026 1.94989 A32 1.90560 0.00012 0.00000 0.00192 0.00192 1.90752 A33 1.93808 -0.00019 0.00000 -0.00274 -0.00273 1.93535 A34 1.88896 0.00008 0.00000 0.00193 0.00193 1.89089 A35 1.90842 0.00005 0.00000 -0.00026 -0.00026 1.90816 A36 1.87081 -0.00006 0.00000 -0.00105 -0.00105 1.86976 A37 1.88907 -0.00011 0.00000 -0.00071 -0.00071 1.88836 A38 1.91776 0.00017 0.00000 0.00182 0.00182 1.91958 A39 1.91340 -0.00005 0.00000 -0.00005 -0.00005 1.91336 A40 1.96009 -0.00006 0.00000 -0.00066 -0.00066 1.95944 A41 1.87895 -0.00003 0.00000 0.00001 0.00001 1.87896 A42 1.89630 -0.00010 0.00000 -0.00093 -0.00093 1.89537 A43 1.89541 0.00007 0.00000 -0.00020 -0.00020 1.89521 A44 1.95238 0.00023 0.00000 0.00132 0.00132 1.95370 A45 1.93946 -0.00007 0.00000 -0.00025 -0.00025 1.93921 A46 1.92010 0.00018 0.00000 0.00109 0.00109 1.92119 A47 1.88948 -0.00009 0.00000 -0.00048 -0.00048 1.88899 A48 1.87627 -0.00025 0.00000 -0.00188 -0.00189 1.87439 A49 1.88368 -0.00003 0.00000 0.00009 0.00009 1.88377 A50 1.96163 -0.00057 0.00000 -0.00370 -0.00371 1.95792 A51 1.92065 0.00012 0.00000 0.00106 0.00106 1.92172 A52 1.93621 0.00003 0.00000 0.00004 0.00004 1.93626 A53 1.87219 0.00025 0.00000 0.00180 0.00180 1.87399 A54 1.88781 0.00024 0.00000 0.00094 0.00094 1.88875 A55 1.88245 -0.00004 0.00000 0.00004 0.00004 1.88250 A56 1.95336 -0.00029 0.00000 -0.00218 -0.00218 1.95118 A57 1.91310 0.00033 0.00000 0.00242 0.00242 1.91552 A58 1.95058 0.00000 0.00000 -0.00005 -0.00005 1.95053 A59 1.87664 -0.00003 0.00000 -0.00014 -0.00014 1.87650 A60 1.89131 0.00010 0.00000 -0.00005 -0.00005 1.89126 A61 1.87576 -0.00010 0.00000 0.00006 0.00006 1.87581 D1 0.97007 -0.00004 0.00000 0.00051 0.00051 0.97058 D2 -3.07664 -0.00007 0.00000 -0.00124 -0.00124 -3.07788 D3 -1.04246 -0.00002 0.00000 -0.00009 -0.00009 -1.04255 D4 3.09560 -0.00010 0.00000 -0.00183 -0.00184 3.09377 D5 -0.95110 -0.00014 0.00000 -0.00359 -0.00359 -0.95469 D6 1.08307 -0.00008 0.00000 -0.00243 -0.00243 1.08064 D7 -1.14008 0.00008 0.00000 0.00196 0.00196 -1.13812 D8 1.09639 0.00005 0.00000 0.00021 0.00021 1.09660 D9 3.13057 0.00011 0.00000 0.00137 0.00137 3.13193 D10 -0.98011 -0.00017 0.00000 -0.00566 -0.00566 -0.98578 D11 1.10849 0.00001 0.00000 -0.00183 -0.00183 1.10666 D12 -3.11560 -0.00010 0.00000 -0.00356 -0.00356 -3.11916 D13 -3.12532 -0.00002 0.00000 -0.00297 -0.00297 -3.12829 D14 -1.03671 0.00016 0.00000 0.00086 0.00086 -1.03585 D15 1.02238 0.00005 0.00000 -0.00087 -0.00087 1.02151 D16 1.13520 -0.00016 0.00000 -0.00613 -0.00613 1.12907 D17 -3.05938 0.00002 0.00000 -0.00230 -0.00230 -3.06168 D18 -1.00028 -0.00009 0.00000 -0.00403 -0.00403 -1.00432 D19 -0.98270 0.00012 0.00000 0.00366 0.00366 -0.97904 D20 -3.11138 -0.00010 0.00000 -0.00067 -0.00067 -3.11205 D21 1.11401 0.00022 0.00000 0.00573 0.00572 1.11973 D22 3.06008 0.00006 0.00000 0.00489 0.00489 3.06497 D23 0.93140 -0.00017 0.00000 0.00056 0.00056 0.93196 D24 -1.12639 0.00016 0.00000 0.00696 0.00695 -1.11944 D25 1.02814 0.00003 0.00000 0.00362 0.00362 1.03176 D26 -1.10054 -0.00019 0.00000 -0.00071 -0.00071 -1.10125 D27 3.12485 0.00013 0.00000 0.00568 0.00568 3.13053 D28 0.94752 -0.00004 0.00000 -0.02076 -0.02076 0.92676 D29 3.00917 -0.00001 0.00000 -0.01969 -0.01969 2.98949 D30 -1.16532 0.00000 0.00000 -0.02040 -0.02040 -1.18572 D31 3.14103 -0.00012 0.00000 -0.02279 -0.02279 3.11824 D32 -1.08050 -0.00009 0.00000 -0.02171 -0.02171 -1.10221 D33 1.02819 -0.00008 0.00000 -0.02243 -0.02243 1.00576 D34 -1.09763 -0.00007 0.00000 -0.02142 -0.02142 -1.11905 D35 0.96403 -0.00003 0.00000 -0.02035 -0.02035 0.94368 D36 3.07272 -0.00002 0.00000 -0.02106 -0.02106 3.05166 D37 1.00386 -0.00002 0.00000 -0.00514 -0.00515 0.99871 D38 -1.09412 0.00015 0.00000 -0.00053 -0.00053 -1.09465 D39 3.13124 -0.00003 0.00000 -0.00297 -0.00297 3.12827 D40 -3.13285 0.00001 0.00000 -0.00269 -0.00269 -3.13554 D41 1.05236 0.00018 0.00000 0.00192 0.00192 1.05428 D42 -1.00547 0.00000 0.00000 -0.00052 -0.00052 -1.00598 D43 -1.09975 -0.00009 0.00000 -0.00609 -0.00610 -1.10585 D44 3.08546 0.00008 0.00000 -0.00149 -0.00149 3.08397 D45 1.02763 -0.00010 0.00000 -0.00392 -0.00392 1.02371 D46 -0.97448 0.00024 0.00000 0.00416 0.00416 -0.97032 D47 3.11881 0.00022 0.00000 0.00473 0.00473 3.12354 D48 1.10876 0.00020 0.00000 0.00437 0.00436 1.11313 D49 1.13325 0.00001 0.00000 -0.00001 -0.00001 1.13324 D50 -1.05665 -0.00001 0.00000 0.00056 0.00056 -1.05609 D51 -3.06669 -0.00003 0.00000 0.00020 0.00020 -3.06650 D52 -3.11601 -0.00002 0.00000 -0.00014 -0.00014 -3.11616 D53 0.97728 -0.00004 0.00000 0.00042 0.00042 0.97770 D54 -1.03277 -0.00006 0.00000 0.00006 0.00006 -1.03271 D55 0.96262 0.00011 0.00000 0.00319 0.00318 0.96581 D56 -1.13576 -0.00010 0.00000 -0.00062 -0.00062 -1.13638 D57 3.11501 -0.00010 0.00000 -0.00030 -0.00030 3.11471 D58 -3.13019 0.00019 0.00000 0.00323 0.00322 -3.12697 D59 1.05461 -0.00002 0.00000 -0.00058 -0.00058 1.05403 D60 -0.97780 -0.00002 0.00000 -0.00026 -0.00026 -0.97806 D61 -1.12012 0.00018 0.00000 0.00361 0.00360 -1.11651 D62 3.06468 -0.00003 0.00000 -0.00020 -0.00020 3.06448 D63 1.03227 -0.00003 0.00000 0.00012 0.00012 1.03239 D64 1.08378 -0.00004 0.00000 0.00061 0.00061 1.08439 D65 -1.09139 0.00008 0.00000 0.00193 0.00193 -1.08946 D66 3.13751 0.00001 0.00000 0.00093 0.00093 3.13844 D67 -1.22786 0.00000 0.00000 0.00036 0.00036 -1.22750 D68 0.88619 0.00001 0.00000 0.00048 0.00048 0.88667 D69 2.97125 0.00005 0.00000 0.00115 0.00115 2.97240 D70 2.97246 -0.00002 0.00000 -0.00063 -0.00063 2.97183 D71 -1.19667 -0.00001 0.00000 -0.00050 -0.00050 -1.19717 D72 0.88839 0.00002 0.00000 0.00016 0.00016 0.88855 D73 0.92290 -0.00003 0.00000 0.00010 0.00010 0.92300 D74 3.03695 -0.00002 0.00000 0.00022 0.00022 3.03717 D75 -1.16117 0.00001 0.00000 0.00089 0.00089 -1.16029 D76 1.16673 -0.00017 0.00000 -0.02092 -0.02092 1.14582 D77 -3.03115 -0.00014 0.00000 -0.02034 -0.02034 -3.05149 D78 -0.94932 -0.00009 0.00000 -0.01957 -0.01957 -0.96889 D79 -3.03082 -0.00001 0.00000 -0.01875 -0.01875 -3.04956 D80 -0.94552 0.00002 0.00000 -0.01817 -0.01817 -0.96369 D81 1.13632 0.00006 0.00000 -0.01741 -0.01741 1.11891 D82 -0.98068 -0.00010 0.00000 -0.01995 -0.01995 -1.00062 D83 1.10462 -0.00007 0.00000 -0.01937 -0.01937 1.08525 D84 -3.09673 -0.00003 0.00000 -0.01861 -0.01861 -3.11533 D85 1.02232 0.00000 0.00000 -0.00762 -0.00762 1.01470 D86 3.10284 0.00000 0.00000 -0.00759 -0.00759 3.09526 D87 -1.10269 0.00009 0.00000 -0.00596 -0.00596 -1.10864 D88 -1.10280 -0.00011 0.00000 -0.00885 -0.00885 -1.11164 D89 0.97772 -0.00011 0.00000 -0.00881 -0.00881 0.96891 D90 3.05538 -0.00002 0.00000 -0.00718 -0.00718 3.04820 D91 3.14134 -0.00005 0.00000 -0.00824 -0.00824 3.13310 D92 -1.06132 -0.00006 0.00000 -0.00820 -0.00820 -1.06953 D93 1.01633 0.00003 0.00000 -0.00658 -0.00658 1.00976 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.073160 0.001800 NO RMS Displacement 0.016007 0.001200 NO Predicted change in Energy=-6.300358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008328 -0.011202 0.002996 2 6 0 0.000044 -0.002187 1.537136 3 6 0 1.455702 0.007731 2.025230 4 6 0 2.253696 -1.170075 1.462470 5 6 0 2.230367 -1.177937 -0.058171 6 6 0 0.796119 -1.182232 -0.564671 7 1 0 0.325244 -2.126948 -0.261143 8 1 0 0.798279 -1.160157 -1.656361 9 8 0 2.986032 -2.251464 -0.596918 10 1 0 2.587333 -3.076878 -0.303099 11 1 0 2.732449 -0.275570 -0.423109 12 1 0 1.818921 -2.112050 1.822191 13 1 0 3.289340 -1.140864 1.808082 14 1 0 1.499989 -0.015790 3.114697 15 1 0 1.935827 0.939434 1.706564 16 6 0 -0.876326 1.114886 2.169315 17 6 0 -2.299899 1.049282 1.600860 18 1 0 -2.336261 1.360531 0.556012 19 1 0 -2.705455 0.035936 1.670336 20 1 0 -2.959083 1.714597 2.162892 21 6 0 -0.970351 0.900053 3.685680 22 1 0 -0.006014 1.023856 4.179612 23 1 0 -1.657939 1.626028 4.125938 24 1 0 -1.346506 -0.100652 3.916059 25 6 0 -0.309942 2.514815 1.908461 26 1 0 -0.212598 2.720222 0.840513 27 1 0 -0.980400 3.268655 2.328616 28 1 0 0.667735 2.649123 2.374959 29 1 0 -0.444301 -0.954071 1.864673 30 1 0 -1.028702 -0.067131 -0.378086 31 1 0 0.418385 0.926811 -0.370752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534189 0.000000 3 C 2.496632 1.535342 0.000000 4 C 2.930837 2.539387 1.529942 0.000000 5 C 2.525226 2.983577 2.519221 1.520841 0.000000 6 C 1.529933 2.538471 2.925517 2.496794 1.521061 7 H 2.158106 2.802529 3.326002 2.757784 2.138063 8 H 2.173517 3.489483 3.917943 3.441721 2.146020 9 O 3.787461 4.304597 3.784380 2.438605 1.419062 10 H 4.028588 4.419757 4.026974 2.620009 1.947663 11 H 2.786273 3.373920 2.775735 2.141203 1.095231 12 H 3.325939 2.800195 2.160237 1.098064 2.139537 13 H 3.925441 3.491341 2.174546 1.092180 2.146089 14 H 3.457994 2.176859 1.090620 2.151814 3.457040 15 H 2.754196 2.159309 1.095509 2.147243 2.772058 16 C 2.591222 1.554196 2.585518 3.939253 4.457608 17 C 2.988158 2.529700 3.920390 5.067536 5.313774 18 H 2.758034 2.877139 4.285750 5.319149 5.260716 19 H 3.171236 2.709045 4.176359 5.107921 5.368758 20 H 4.043574 3.477837 4.735258 5.998749 6.342734 21 C 3.913826 2.524271 3.072306 4.429737 5.345939 22 H 4.302960 2.834692 2.794724 4.159625 5.273338 23 H 4.732905 3.478777 4.089819 5.496648 6.363011 24 H 4.136518 2.735355 3.382210 4.486114 5.454271 25 C 3.178448 2.563059 3.068649 4.511050 4.894612 26 H 2.864234 2.818157 3.397703 4.647994 4.687361 27 H 4.136532 3.505156 4.081699 5.559849 5.981468 28 H 3.627754 2.859580 2.778516 4.234877 4.796700 29 H 2.131881 1.100367 2.135615 2.736351 3.301711 30 H 1.090648 2.174996 3.457426 3.921514 3.458000 31 H 1.096194 2.162887 2.767936 3.335567 2.794807 6 7 8 9 10 6 C 0.000000 7 H 1.098335 0.000000 8 H 1.091915 1.762124 0.000000 9 O 2.437214 2.684779 2.664514 0.000000 10 H 2.620410 2.453807 2.950568 0.962600 0.000000 11 H 2.142767 3.041129 2.458540 1.999667 2.807630 12 H 2.758223 2.563507 3.748084 2.689548 2.457277 13 H 3.442066 3.746987 4.267097 2.666355 2.949246 14 H 3.923489 4.151301 4.956305 4.580681 4.715284 15 H 3.310425 3.983534 4.124507 4.073179 4.538058 16 C 3.943159 4.226154 4.755619 5.822556 5.973328 17 C 4.387996 4.521821 5.008973 6.608041 6.673476 18 H 4.187289 4.462495 4.590621 6.534719 6.683596 19 H 4.328997 4.194498 4.977319 6.539546 6.449625 20 H 5.471085 5.605374 6.080187 7.660978 7.733180 21 C 5.051912 5.139914 5.992488 6.627644 6.662091 22 H 5.293247 5.455052 6.282943 6.518841 6.605767 23 H 5.992541 6.104451 6.872468 7.675075 7.730202 24 H 5.083070 4.934535 6.064199 6.615424 6.491094 25 C 4.583439 5.163004 5.238466 6.313302 6.674746 26 H 4.268630 4.999797 4.723726 6.084003 6.538641 27 H 5.597994 6.125691 6.217565 7.400206 7.740829 28 H 4.830858 5.466002 5.547899 6.182419 6.606356 29 H 2.737228 2.546946 3.739540 4.416994 4.289097 30 H 2.146681 2.467730 2.483254 4.575728 4.705306 31 H 2.151360 3.057144 2.480432 4.092113 4.553947 11 12 13 14 15 11 H 0.000000 12 H 3.041145 0.000000 13 H 2.457045 1.762252 0.000000 14 H 3.755331 2.483263 2.484917 0.000000 15 H 2.578051 3.055912 2.483937 1.756487 0.000000 16 C 4.655887 4.218763 4.750965 2.796255 2.855368 17 C 5.583566 5.196892 6.006602 4.226727 4.238469 18 H 5.415472 5.561256 6.282678 4.812270 4.444303 19 H 5.835268 5.010677 6.110761 4.446865 4.728544 20 H 6.560618 6.130957 6.879123 4.876832 4.976873 21 C 5.654641 4.508369 5.082881 2.695805 3.516294 22 H 5.511145 4.326861 4.601035 2.117298 3.145448 23 H 6.601925 5.600807 6.124028 3.700092 4.386336 24 H 5.957923 4.295338 5.197756 2.958363 4.091132 25 C 4.741162 5.093857 5.131169 3.336887 2.750649 26 H 4.386891 5.333068 5.301674 3.948497 2.921811 27 H 5.823983 6.086432 6.159992 4.190207 3.783729 28 H 4.543793 4.929458 4.643077 2.888186 2.231109 29 H 3.973167 2.542615 3.738739 2.494633 3.045550 30 H 3.767192 4.139066 4.957592 4.312359 3.761299 31 H 2.608325 4.000647 4.155115 3.769180 2.572554 16 17 18 19 20 16 C 0.000000 17 C 1.534277 0.000000 18 H 2.189635 1.090828 0.000000 19 H 2.181474 1.093697 1.769908 0.000000 20 H 2.167389 1.092268 1.759356 1.767722 0.000000 21 C 1.534391 2.477184 3.445660 2.796229 2.633899 22 H 2.192492 3.451451 4.321328 3.815682 3.642101 23 H 2.168077 2.668477 3.643485 3.107356 2.356771 24 H 2.179384 2.755259 3.795337 2.628435 2.994850 25 C 1.532527 2.490449 2.695823 3.455435 2.779035 26 H 2.187088 2.779746 2.537645 3.756106 3.209852 27 H 2.162159 2.682596 2.936226 3.722851 2.521457 28 H 2.186388 3.459128 3.740725 4.324771 3.751282 29 H 2.135423 2.743404 3.263356 2.476025 3.678974 30 H 2.812407 2.603564 2.149528 2.649180 3.654791 31 H 2.857200 3.360256 2.938551 3.836414 4.295026 21 22 23 24 25 21 C 0.000000 22 H 1.090523 0.000000 23 H 1.092540 1.759076 0.000000 24 H 1.093608 1.769434 1.767049 0.000000 25 C 2.490402 2.733762 2.743035 3.456238 0.000000 26 H 3.461528 3.750989 3.752371 4.324587 1.091870 27 H 2.729835 3.068344 2.527380 3.742491 1.092849 28 H 2.731402 2.520358 3.085678 3.740777 1.091563 29 H 2.651522 3.076236 3.639113 2.398016 3.471763 30 H 4.177684 4.796743 4.852727 4.306019 3.522976 31 H 4.287650 4.571143 5.002024 4.748396 2.871765 26 27 28 29 30 26 H 0.000000 27 H 1.762030 0.000000 28 H 1.770470 1.761339 0.000000 29 H 3.821389 4.281829 3.805262 0.000000 30 H 3.149657 4.296049 4.223172 2.481563 0.000000 31 H 2.254246 3.837633 3.250764 3.046157 1.755572 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272575 1.252698 0.196781 2 6 0 -0.455513 0.004772 -0.319265 3 6 0 0.271296 -1.243931 0.200121 4 6 0 1.749567 -1.248403 -0.194109 5 6 0 2.460669 -0.002653 0.311261 6 6 0 1.753524 1.248379 -0.187230 7 1 0 1.844859 1.284301 -1.281171 8 1 0 2.260499 2.131466 0.206994 9 8 0 3.839075 -0.002416 -0.025982 10 1 0 3.913709 -0.001670 -0.985684 11 1 0 2.443702 -0.006851 1.406352 12 1 0 1.836548 -1.279183 -1.288291 13 1 0 2.254608 -2.135608 0.194037 14 1 0 -0.203017 -2.152431 -0.172849 15 1 0 0.200816 -1.272930 1.292976 16 6 0 -1.983473 -0.000687 -0.034955 17 6 0 -2.618607 1.294665 -0.557138 18 1 0 -2.326944 2.160587 0.038695 19 1 0 -2.333108 1.482358 -1.596096 20 1 0 -3.707632 1.221542 -0.515587 21 6 0 -2.641254 -1.172808 -0.775099 22 1 0 -2.308680 -2.138974 -0.394103 23 1 0 -3.726424 -1.130997 -0.655505 24 1 0 -2.419999 -1.132790 -1.845343 25 6 0 -2.295558 -0.129984 1.459877 26 1 0 -1.843026 0.676942 2.039761 27 1 0 -3.375981 -0.082098 1.617082 28 1 0 -1.947208 -1.081807 1.865086 29 1 0 -0.353849 0.005737 -1.414925 30 1 0 -0.190029 2.159857 -0.193825 31 1 0 0.189209 1.299594 1.288793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578858 0.6019799 0.5470265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.4948849750 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.70D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005767 -0.000216 0.000160 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -468.266582147 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379345 0.000257768 -0.000356452 2 6 0.000465139 -0.000066390 0.000309680 3 6 -0.000286614 -0.000224180 -0.000410823 4 6 0.000093674 0.000021899 0.000294970 5 6 -0.000089306 0.000079008 -0.000106004 6 6 0.000224240 -0.000075147 0.000062148 7 1 0.000015529 0.000046475 -0.000027856 8 1 -0.000062827 -0.000001574 -0.000077936 9 8 0.000018428 0.000009946 0.000089638 10 1 0.000006425 -0.000025519 -0.000022809 11 1 -0.000019078 -0.000007254 -0.000057385 12 1 -0.000041630 -0.000053509 0.000003142 13 1 -0.000089669 0.000061926 0.000029627 14 1 0.000177272 0.000076564 0.000102648 15 1 0.000101245 -0.000001253 0.000034111 16 6 -0.000221221 0.000117506 0.000198326 17 6 0.000196295 0.000036006 -0.000161864 18 1 -0.000015586 0.000005272 -0.000014915 19 1 -0.000039019 -0.000070749 0.000047363 20 1 -0.000016314 -0.000026776 0.000104223 21 6 -0.000200161 -0.000251801 0.000072942 22 1 0.000053355 -0.000002241 -0.000014707 23 1 0.000093661 0.000026776 -0.000016950 24 1 0.000002604 0.000095503 -0.000012687 25 6 0.000125179 0.000114319 0.000067059 26 1 0.000051874 -0.000040211 -0.000116194 27 1 -0.000020538 -0.000027494 -0.000062320 28 1 -0.000097050 0.000082668 0.000030532 29 1 -0.000129137 0.000011663 -0.000108042 30 1 0.000055498 -0.000113658 0.000050994 31 1 0.000027073 -0.000055543 0.000069539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465139 RMS 0.000134769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234052 RMS 0.000054921 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.95D-05 DEPred=-6.30D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 5.0454D-01 2.8156D-01 Trust test= 1.10D+00 RLast= 9.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00213 0.00271 0.00308 0.00322 0.00557 Eigenvalues --- 0.00579 0.00725 0.01437 0.01902 0.01925 Eigenvalues --- 0.03409 0.03739 0.03955 0.04234 0.04368 Eigenvalues --- 0.04384 0.04731 0.04769 0.04893 0.04926 Eigenvalues --- 0.05290 0.05340 0.05356 0.05374 0.05545 Eigenvalues --- 0.05569 0.05597 0.05613 0.05740 0.06141 Eigenvalues --- 0.06273 0.07651 0.08143 0.08187 0.08199 Eigenvalues --- 0.08288 0.08593 0.09157 0.12113 0.13453 Eigenvalues --- 0.14318 0.14471 0.15755 0.15864 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.16367 0.18064 Eigenvalues --- 0.20771 0.27097 0.27494 0.27771 0.27969 Eigenvalues --- 0.28928 0.28985 0.29203 0.29472 0.29660 Eigenvalues --- 0.29946 0.33577 0.33674 0.33827 0.33876 Eigenvalues --- 0.33995 0.34171 0.34203 0.34246 0.34298 Eigenvalues --- 0.34375 0.34381 0.34401 0.34477 0.34522 Eigenvalues --- 0.34559 0.34589 0.34727 0.34885 0.36441 Eigenvalues --- 0.42583 0.54855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.13910609D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09987 -0.09987 Iteration 1 RMS(Cart)= 0.00888479 RMS(Int)= 0.00005490 Iteration 2 RMS(Cart)= 0.00005995 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89920 0.00023 0.00008 0.00100 0.00108 2.90027 R2 2.89115 0.00012 0.00006 0.00083 0.00089 2.89205 R3 2.06103 -0.00006 -0.00032 -0.00033 -0.00065 2.06038 R4 2.07151 -0.00006 -0.00044 -0.00036 -0.00080 2.07070 R5 2.90138 -0.00011 -0.00051 -0.00081 -0.00132 2.90005 R6 2.93700 0.00014 0.00004 0.00059 0.00062 2.93763 R7 2.07939 0.00001 -0.00012 -0.00001 -0.00013 2.07926 R8 2.89117 -0.00020 0.00006 -0.00109 -0.00103 2.89014 R9 2.06097 0.00011 0.00004 0.00036 0.00040 2.06137 R10 2.07021 0.00003 0.00007 0.00013 0.00020 2.07041 R11 2.87397 0.00014 -0.00016 0.00038 0.00023 2.87420 R12 2.07504 0.00006 -0.00010 0.00017 0.00007 2.07511 R13 2.06392 -0.00007 -0.00011 -0.00028 -0.00038 2.06354 R14 2.87439 -0.00003 -0.00010 0.00004 -0.00007 2.87432 R15 2.68164 0.00000 -0.00003 -0.00001 -0.00004 2.68160 R16 2.06969 0.00000 -0.00007 -0.00002 -0.00009 2.06959 R17 2.07555 -0.00005 -0.00008 -0.00020 -0.00028 2.07527 R18 2.06342 0.00008 -0.00002 0.00024 0.00022 2.06364 R19 1.81905 0.00001 -0.00009 0.00000 -0.00009 1.81896 R20 2.89936 -0.00011 -0.00007 -0.00043 -0.00049 2.89887 R21 2.89958 0.00005 -0.00023 0.00010 -0.00014 2.89944 R22 2.89606 0.00016 -0.00016 0.00053 0.00037 2.89643 R23 2.06137 0.00002 -0.00081 -0.00025 -0.00106 2.06031 R24 2.06679 0.00008 -0.00002 0.00025 0.00023 2.06702 R25 2.06409 0.00005 0.00007 0.00018 0.00024 2.06433 R26 2.06079 0.00004 0.00025 0.00022 0.00048 2.06127 R27 2.06460 -0.00005 -0.00019 -0.00022 -0.00041 2.06419 R28 2.06662 -0.00009 -0.00054 -0.00050 -0.00104 2.06558 R29 2.06334 0.00011 -0.00032 0.00023 -0.00009 2.06325 R30 2.06519 -0.00003 -0.00017 -0.00016 -0.00034 2.06485 R31 2.06276 -0.00006 -0.00052 -0.00039 -0.00091 2.06184 A1 1.95267 -0.00009 -0.00017 -0.00052 -0.00069 1.95198 A2 1.93350 0.00003 -0.00011 -0.00001 -0.00012 1.93338 A3 1.91112 0.00000 0.00009 -0.00021 -0.00012 1.91100 A4 1.89973 0.00002 -0.00003 -0.00050 -0.00053 1.89919 A5 1.90052 0.00001 -0.00008 0.00010 0.00003 1.90054 A6 1.86391 0.00004 0.00032 0.00121 0.00153 1.86544 A7 1.89981 0.00002 -0.00011 0.00016 0.00004 1.89985 A8 1.99094 -0.00005 0.00002 -0.00011 -0.00009 1.99085 A9 1.86541 -0.00003 0.00000 -0.00152 -0.00152 1.86388 A10 1.98303 0.00006 -0.00007 0.00072 0.00065 1.98368 A11 1.86901 0.00003 0.00010 0.00137 0.00147 1.87049 A12 1.84729 -0.00003 0.00008 -0.00069 -0.00061 1.84668 A13 1.95261 0.00008 0.00045 0.00027 0.00072 1.95333 A14 1.93471 0.00007 -0.00014 0.00143 0.00129 1.93599 A15 1.90555 0.00003 -0.00016 0.00053 0.00037 1.90592 A16 1.90674 -0.00011 0.00017 -0.00025 -0.00008 1.90666 A17 1.89562 -0.00004 0.00002 -0.00084 -0.00082 1.89480 A18 1.86620 -0.00004 -0.00037 -0.00125 -0.00163 1.86457 A19 1.94310 -0.00004 0.00010 -0.00125 -0.00116 1.94194 A20 1.91069 0.00002 -0.00023 0.00043 0.00020 1.91089 A21 1.93649 -0.00005 0.00032 -0.00050 -0.00018 1.93631 A22 1.89341 0.00001 -0.00030 0.00033 0.00003 1.89343 A23 1.90825 0.00005 -0.00006 0.00052 0.00046 1.90871 A24 1.86997 0.00001 0.00016 0.00057 0.00073 1.87070 A25 1.92562 0.00004 -0.00015 0.00016 0.00001 1.92563 A26 1.95556 -0.00009 0.00010 -0.00053 -0.00044 1.95513 A27 1.89850 0.00004 -0.00001 0.00049 0.00048 1.89898 A28 1.95364 0.00005 -0.00001 0.00023 0.00021 1.95386 A29 1.90036 -0.00005 0.00009 -0.00023 -0.00014 1.90023 A30 1.82624 0.00000 -0.00001 -0.00011 -0.00012 1.82611 A31 1.94989 -0.00001 0.00003 0.00100 0.00103 1.95092 A32 1.90752 0.00000 0.00019 -0.00046 -0.00027 1.90725 A33 1.93535 -0.00003 -0.00027 -0.00038 -0.00066 1.93469 A34 1.89089 -0.00001 0.00019 -0.00039 -0.00020 1.89069 A35 1.90816 0.00006 -0.00003 0.00063 0.00061 1.90877 A36 1.86976 -0.00001 -0.00010 -0.00047 -0.00058 1.86919 A37 1.88836 0.00005 -0.00007 0.00033 0.00026 1.88861 A38 1.91958 -0.00004 0.00018 -0.00092 -0.00074 1.91884 A39 1.91336 0.00000 0.00000 0.00011 0.00010 1.91346 A40 1.95944 0.00000 -0.00007 0.00004 -0.00002 1.95942 A41 1.87896 -0.00001 0.00000 -0.00013 -0.00013 1.87883 A42 1.89537 -0.00001 -0.00009 -0.00021 -0.00031 1.89506 A43 1.89521 0.00005 -0.00002 0.00112 0.00110 1.89632 A44 1.95370 0.00005 0.00013 0.00069 0.00082 1.95452 A45 1.93921 -0.00002 -0.00003 -0.00026 -0.00028 1.93893 A46 1.92119 -0.00007 0.00011 -0.00059 -0.00049 1.92070 A47 1.88899 0.00001 -0.00005 0.00031 0.00026 1.88925 A48 1.87439 0.00004 -0.00019 0.00045 0.00026 1.87465 A49 1.88377 -0.00001 0.00001 -0.00061 -0.00060 1.88317 A50 1.95792 -0.00006 -0.00037 -0.00069 -0.00106 1.95686 A51 1.92172 -0.00001 0.00011 -0.00007 0.00003 1.92175 A52 1.93626 0.00003 0.00000 0.00040 0.00040 1.93666 A53 1.87399 0.00000 0.00018 -0.00023 -0.00005 1.87395 A54 1.88875 0.00002 0.00009 0.00023 0.00032 1.88907 A55 1.88250 0.00002 0.00000 0.00038 0.00039 1.88288 A56 1.95118 -0.00007 -0.00022 -0.00059 -0.00081 1.95037 A57 1.91552 -0.00003 0.00024 -0.00019 0.00006 1.91558 A58 1.95053 0.00011 -0.00001 0.00085 0.00085 1.95137 A59 1.87650 0.00003 -0.00001 -0.00002 -0.00004 1.87646 A60 1.89126 0.00000 0.00000 0.00014 0.00014 1.89139 A61 1.87581 -0.00004 0.00001 -0.00021 -0.00020 1.87561 D1 0.97058 -0.00005 0.00005 -0.00159 -0.00154 0.96904 D2 -3.07788 0.00001 -0.00012 -0.00057 -0.00069 -3.07857 D3 -1.04255 -0.00008 -0.00001 -0.00247 -0.00248 -1.04503 D4 3.09377 -0.00006 -0.00018 -0.00259 -0.00277 3.09099 D5 -0.95469 -0.00001 -0.00036 -0.00157 -0.00193 -0.95662 D6 1.08064 -0.00009 -0.00024 -0.00348 -0.00372 1.07692 D7 -1.13812 0.00000 0.00020 -0.00124 -0.00104 -1.13916 D8 1.09660 0.00005 0.00002 -0.00022 -0.00020 1.09641 D9 3.13193 -0.00003 0.00014 -0.00212 -0.00199 3.12995 D10 -0.98578 0.00004 -0.00057 0.00269 0.00212 -0.98366 D11 1.10666 0.00003 -0.00018 0.00253 0.00235 1.10901 D12 -3.11916 0.00000 -0.00036 0.00144 0.00108 -3.11808 D13 -3.12829 0.00005 -0.00030 0.00339 0.00309 -3.12520 D14 -1.03585 0.00003 0.00009 0.00324 0.00332 -1.03253 D15 1.02151 0.00000 -0.00009 0.00214 0.00206 1.02357 D16 1.12907 -0.00001 -0.00061 0.00216 0.00155 1.13062 D17 -3.06168 -0.00003 -0.00023 0.00201 0.00178 -3.05990 D18 -1.00432 -0.00006 -0.00040 0.00092 0.00051 -1.00381 D19 -0.97904 -0.00005 0.00037 -0.00196 -0.00159 -0.98062 D20 -3.11205 -0.00002 -0.00007 -0.00285 -0.00291 -3.11496 D21 1.11973 -0.00003 0.00057 -0.00248 -0.00191 1.11782 D22 3.06497 -0.00004 0.00049 -0.00250 -0.00201 3.06296 D23 0.93196 -0.00001 0.00006 -0.00339 -0.00334 0.92863 D24 -1.11944 -0.00002 0.00069 -0.00303 -0.00233 -1.12177 D25 1.03176 -0.00006 0.00036 -0.00294 -0.00258 1.02918 D26 -1.10125 -0.00003 -0.00007 -0.00383 -0.00390 -1.10516 D27 3.13053 -0.00004 0.00057 -0.00347 -0.00290 3.12763 D28 0.92676 -0.00006 -0.00207 -0.00919 -0.01127 0.91549 D29 2.98949 -0.00009 -0.00197 -0.00984 -0.01181 2.97768 D30 -1.18572 -0.00002 -0.00204 -0.00832 -0.01035 -1.19608 D31 3.11824 -0.00002 -0.00228 -0.00845 -0.01072 3.10752 D32 -1.10221 -0.00006 -0.00217 -0.00909 -0.01126 -1.11347 D33 1.00576 0.00001 -0.00224 -0.00757 -0.00981 0.99595 D34 -1.11905 0.00003 -0.00214 -0.00682 -0.00896 -1.12801 D35 0.94368 0.00000 -0.00203 -0.00747 -0.00950 0.93418 D36 3.05166 0.00007 -0.00210 -0.00594 -0.00804 3.04361 D37 0.99871 0.00001 -0.00051 0.00261 0.00210 1.00081 D38 -1.09465 0.00001 -0.00005 0.00272 0.00267 -1.09198 D39 3.12827 0.00002 -0.00030 0.00205 0.00176 3.13003 D40 -3.13554 0.00008 -0.00027 0.00444 0.00417 -3.13137 D41 1.05428 0.00008 0.00019 0.00455 0.00474 1.05902 D42 -1.00598 0.00008 -0.00005 0.00388 0.00383 -1.00216 D43 -1.10585 -0.00005 -0.00061 0.00234 0.00173 -1.10412 D44 3.08397 -0.00005 -0.00015 0.00245 0.00230 3.08627 D45 1.02371 -0.00005 -0.00039 0.00178 0.00139 1.02510 D46 -0.97032 -0.00001 0.00042 -0.00092 -0.00051 -0.97083 D47 3.12354 -0.00004 0.00047 -0.00094 -0.00047 3.12307 D48 1.11313 -0.00002 0.00044 -0.00080 -0.00037 1.11276 D49 1.13324 0.00001 0.00000 -0.00095 -0.00095 1.13228 D50 -1.05609 -0.00003 0.00006 -0.00097 -0.00092 -1.05700 D51 -3.06650 -0.00001 0.00002 -0.00084 -0.00082 -3.06731 D52 -3.11616 0.00005 -0.00001 0.00019 0.00018 -3.11598 D53 0.97770 0.00002 0.00004 0.00017 0.00022 0.97792 D54 -1.03271 0.00004 0.00001 0.00031 0.00032 -1.03239 D55 0.96581 0.00003 0.00032 -0.00083 -0.00051 0.96529 D56 -1.13638 0.00003 -0.00006 -0.00062 -0.00068 -1.13707 D57 3.11471 0.00002 -0.00003 -0.00019 -0.00022 3.11449 D58 -3.12697 -0.00002 0.00032 -0.00124 -0.00092 -3.12788 D59 1.05403 -0.00001 -0.00006 -0.00103 -0.00109 1.05294 D60 -0.97806 -0.00002 -0.00003 -0.00060 -0.00062 -0.97869 D61 -1.11651 -0.00002 0.00036 -0.00138 -0.00102 -1.11754 D62 3.06448 -0.00001 -0.00002 -0.00118 -0.00120 3.06329 D63 1.03239 -0.00002 0.00001 -0.00074 -0.00073 1.03166 D64 1.08439 0.00001 0.00006 0.00065 0.00071 1.08510 D65 -1.08946 -0.00001 0.00019 0.00067 0.00086 -1.08860 D66 3.13844 0.00002 0.00009 0.00090 0.00099 3.13943 D67 -1.22750 -0.00001 0.00004 -0.00377 -0.00373 -1.23123 D68 0.88667 0.00002 0.00005 -0.00307 -0.00303 0.88364 D69 2.97240 -0.00004 0.00011 -0.00438 -0.00427 2.96813 D70 2.97183 0.00002 -0.00006 -0.00329 -0.00336 2.96848 D71 -1.19717 0.00005 -0.00005 -0.00260 -0.00265 -1.19983 D72 0.88855 -0.00002 0.00002 -0.00391 -0.00389 0.88466 D73 0.92300 -0.00004 0.00001 -0.00444 -0.00443 0.91857 D74 3.03717 -0.00001 0.00002 -0.00375 -0.00372 3.03345 D75 -1.16029 -0.00007 0.00009 -0.00505 -0.00496 -1.16525 D76 1.14582 0.00001 -0.00209 -0.01035 -0.01244 1.13338 D77 -3.05149 -0.00003 -0.00203 -0.01113 -0.01316 -3.06465 D78 -0.96889 0.00001 -0.00195 -0.01045 -0.01240 -0.98129 D79 -3.04956 -0.00004 -0.00187 -0.01147 -0.01334 -3.06291 D80 -0.96369 -0.00008 -0.00181 -0.01225 -0.01407 -0.97775 D81 1.11891 -0.00004 -0.00174 -0.01157 -0.01331 1.10560 D82 -1.00062 -0.00002 -0.00199 -0.01119 -0.01319 -1.01381 D83 1.08525 -0.00006 -0.00193 -0.01197 -0.01391 1.07134 D84 -3.11533 -0.00003 -0.00186 -0.01129 -0.01315 -3.12848 D85 1.01470 -0.00006 -0.00076 -0.01669 -0.01745 0.99725 D86 3.09526 -0.00009 -0.00076 -0.01721 -0.01797 3.07728 D87 -1.10864 -0.00008 -0.00060 -0.01706 -0.01765 -1.12630 D88 -1.11164 -0.00001 -0.00088 -0.01542 -0.01630 -1.12794 D89 0.96891 -0.00004 -0.00088 -0.01594 -0.01682 0.95209 D90 3.04820 -0.00003 -0.00072 -0.01578 -0.01650 3.03170 D91 3.13310 -0.00003 -0.00082 -0.01576 -0.01658 3.11652 D92 -1.06953 -0.00005 -0.00082 -0.01628 -0.01710 -1.08663 D93 1.00976 -0.00005 -0.00066 -0.01613 -0.01678 0.99297 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.047255 0.001800 NO RMS Displacement 0.008884 0.001200 NO Predicted change in Energy=-9.353195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013252 -0.015558 0.004052 2 6 0 0.001684 -0.001705 1.538675 3 6 0 1.458712 0.012686 2.020325 4 6 0 2.256746 -1.165733 1.460394 5 6 0 2.229060 -1.177858 -0.060267 6 6 0 0.793411 -1.186161 -0.562625 7 1 0 0.325589 -2.131118 -0.255686 8 1 0 0.791736 -1.166892 -1.654486 9 8 0 2.985225 -2.251702 -0.597629 10 1 0 2.588591 -3.076995 -0.300849 11 1 0 2.728457 -0.275862 -0.429629 12 1 0 1.823810 -2.107098 1.824025 13 1 0 3.292968 -1.133507 1.803349 14 1 0 1.509036 -0.004340 3.109862 15 1 0 1.936534 0.943455 1.695170 16 6 0 -0.875401 1.115106 2.171133 17 6 0 -2.296340 1.052868 1.596448 18 1 0 -2.329295 1.370502 0.553997 19 1 0 -2.701997 0.038950 1.658518 20 1 0 -2.957805 1.714228 2.160712 21 6 0 -0.976361 0.895353 3.686274 22 1 0 -0.010914 1.003616 4.182237 23 1 0 -1.653972 1.629510 4.127890 24 1 0 -1.367042 -0.100271 3.911834 25 6 0 -0.306222 2.515125 1.915742 26 1 0 -0.189095 2.715794 0.848929 27 1 0 -0.985875 3.269417 2.319531 28 1 0 0.661657 2.653668 2.399965 29 1 0 -0.440409 -0.953429 1.869482 30 1 0 -1.034697 -0.077555 -0.372206 31 1 0 0.408817 0.922260 -0.374187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534759 0.000000 3 C 2.496564 1.534641 0.000000 4 C 2.932017 2.538975 1.529396 0.000000 5 C 2.526468 2.983480 2.517874 1.520961 0.000000 6 C 1.530405 2.538746 2.924293 2.496872 1.521027 7 H 2.158210 2.803399 3.325671 2.757945 2.137777 8 H 2.173551 3.489716 3.916694 3.442198 2.146521 9 O 3.788565 4.304393 3.783038 2.438333 1.419043 10 H 4.029262 4.419654 4.026239 2.620118 1.947784 11 H 2.787975 3.374118 2.774488 2.141627 1.095182 12 H 3.325904 2.798972 2.159934 1.098102 2.139689 13 H 3.926624 3.490498 2.173782 1.091977 2.146377 14 H 3.458836 2.177325 1.090832 2.151430 3.456197 15 H 2.753407 2.159042 1.095614 2.146236 2.768953 16 C 2.591900 1.554525 2.585761 3.939254 4.458084 17 C 2.981569 2.529106 3.919447 5.066685 5.310376 18 H 2.754570 2.878542 4.282847 5.318440 5.258332 19 H 3.157464 2.706642 4.176494 5.106824 5.361919 20 H 4.039027 3.477058 4.735038 5.998014 6.340385 21 C 3.913579 2.524572 3.079622 4.433464 5.348784 22 H 4.300693 2.828295 2.795641 4.154130 5.270214 23 H 4.733313 3.479381 4.092036 5.497512 6.363954 24 H 4.136507 2.741352 3.402272 4.502956 5.465412 25 C 3.185083 2.563479 3.064007 4.508311 4.895957 26 H 2.864441 2.810151 3.375534 4.628421 4.672755 27 H 4.135033 3.505032 4.083115 5.560869 5.981429 28 H 3.649750 2.868517 2.784639 4.244400 4.815609 29 H 2.131172 1.100299 2.136069 2.736251 3.301569 30 H 1.090304 2.175157 3.456796 3.921244 3.458336 31 H 1.095769 2.162987 2.768265 3.337700 2.796842 6 7 8 9 10 6 C 0.000000 7 H 1.098186 0.000000 8 H 1.092032 1.761723 0.000000 9 O 2.437346 2.684237 2.665549 0.000000 10 H 2.620392 2.453141 2.951189 0.962552 0.000000 11 H 2.142601 3.040724 2.458678 1.999524 2.807578 12 H 2.757888 2.563287 3.748226 2.689647 2.457779 13 H 3.442150 3.747024 4.267774 2.666414 2.949736 14 H 3.923772 4.153390 4.956315 4.579876 4.715888 15 H 3.307512 3.981706 4.121203 4.070099 4.535779 16 C 3.943881 4.227268 4.756282 5.822875 5.973579 17 C 4.384222 4.521358 5.003211 6.605232 6.672185 18 H 4.187440 4.468259 4.588747 6.533814 6.685551 19 H 4.318825 4.188037 4.963489 6.533130 6.445042 20 H 5.468130 5.604137 6.075825 7.658764 7.731599 21 C 5.051528 5.137475 5.991889 6.629475 6.662250 22 H 5.287323 5.443800 6.278749 6.513146 6.595974 23 H 5.993214 6.105467 6.872934 7.675708 7.730735 24 H 5.086010 4.935338 6.064810 6.626171 6.500355 25 C 4.588139 5.167385 5.244930 6.314531 6.675705 26 H 4.264159 4.997763 4.722750 6.069996 6.526403 27 H 5.596861 6.125149 6.215588 7.400149 7.740810 28 H 4.851658 5.482664 5.572447 6.200580 6.621780 29 H 2.737082 2.547556 3.739264 4.416686 4.288905 30 H 2.146449 2.465984 2.483295 4.575752 4.704249 31 H 2.151478 3.056810 2.479989 4.094122 4.555308 11 12 13 14 15 11 H 0.000000 12 H 3.041507 0.000000 13 H 2.457726 1.762593 0.000000 14 H 3.753493 2.484764 2.482822 0.000000 15 H 2.574615 3.055354 2.483019 1.755683 0.000000 16 C 4.656882 4.217680 4.750455 2.796411 2.857094 17 C 5.578449 5.197385 6.005282 4.229539 4.235439 18 H 5.409148 5.563717 6.280189 4.812008 4.436433 19 H 5.826603 5.011572 6.110257 4.454333 4.726039 20 H 6.557736 6.130232 6.878188 4.879245 4.976483 21 C 5.660219 4.508175 5.088108 2.705346 3.528707 22 H 5.514574 4.313227 4.598047 2.115706 3.159380 23 H 6.603568 5.600447 6.124538 3.702765 4.390961 24 H 5.970950 4.309042 5.218139 2.987338 4.112977 25 C 4.743380 5.090226 5.126336 3.326979 2.747500 26 H 4.369992 5.316285 5.277575 3.923595 2.894065 27 H 5.824358 6.086606 6.161224 4.191263 3.786872 28 H 4.567320 4.934289 4.649994 2.878717 2.246526 29 H 3.973250 2.541595 3.738302 2.497929 3.046048 30 H 3.768813 4.136852 4.957496 4.312857 3.760947 31 H 2.611379 4.001419 4.157664 3.769306 2.572276 16 17 18 19 20 16 C 0.000000 17 C 1.534015 0.000000 18 H 2.189557 1.090267 0.000000 19 H 2.181133 1.093819 1.769718 0.000000 20 H 2.166901 1.092395 1.759177 1.767539 0.000000 21 C 1.534319 2.476798 3.444902 2.796970 2.631353 22 H 2.191873 3.451362 4.321298 3.813354 3.643583 23 H 2.167875 2.674575 3.646348 3.118659 2.361556 24 H 2.179195 2.748515 3.790009 2.622770 2.981504 25 C 1.532724 2.490123 2.693944 3.455047 2.780708 26 H 2.186651 2.786502 2.545044 3.759735 3.223300 27 H 2.162240 2.674558 2.920233 3.717248 2.516415 28 H 2.186798 3.458027 3.741645 4.324427 3.747038 29 H 2.135193 2.746681 3.270939 2.478731 3.679470 30 H 2.813608 2.597152 2.151907 2.630077 3.650275 31 H 2.857458 3.349379 2.925697 3.819594 4.288015 21 22 23 24 25 21 C 0.000000 22 H 1.090775 0.000000 23 H 1.092322 1.759073 0.000000 24 H 1.093058 1.769398 1.766678 0.000000 25 C 2.491492 2.740231 2.737580 3.456880 0.000000 26 H 3.461838 3.751566 3.751995 4.324254 1.091823 27 H 2.739390 3.090967 2.530971 3.746401 1.092670 28 H 2.725687 2.520222 3.065414 3.739726 1.091081 29 H 2.646880 3.059956 3.639329 2.399527 3.471457 30 H 4.173872 4.791661 4.852673 4.296972 3.533748 31 H 4.290313 4.576439 5.002400 4.750708 2.879632 26 27 28 29 30 26 H 0.000000 27 H 1.761824 0.000000 28 H 1.770128 1.760675 0.000000 29 H 3.816790 4.281648 3.808820 0.000000 30 H 3.163702 4.295352 4.245248 2.479012 0.000000 31 H 2.251728 3.835417 3.279882 3.045233 1.755952 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272000 1.253672 0.196587 2 6 0 -0.455423 0.004316 -0.318631 3 6 0 0.272154 -1.242888 0.201214 4 6 0 1.749444 -1.248505 -0.194557 5 6 0 2.460788 -0.002946 0.311304 6 6 0 1.753681 1.248351 -0.186468 7 1 0 1.845534 1.284956 -1.280194 8 1 0 2.260284 2.131692 0.207989 9 8 0 3.839039 -0.003186 -0.026495 10 1 0 3.913526 -0.001456 -0.986159 11 1 0 2.444398 -0.007261 1.406355 12 1 0 1.835376 -1.278296 -1.288887 13 1 0 2.253951 -2.136052 0.192931 14 1 0 -0.202430 -2.153013 -0.168051 15 1 0 0.203800 -1.270517 1.294345 16 6 0 -1.983830 -0.001547 -0.034932 17 6 0 -2.615575 1.300082 -0.544701 18 1 0 -2.326035 2.158964 0.061244 19 1 0 -2.326236 1.498696 -1.580691 20 1 0 -3.704915 1.226887 -0.508516 21 6 0 -2.643389 -1.164629 -0.787499 22 1 0 -2.302515 -2.134934 -0.424041 23 1 0 -3.727313 -1.129900 -0.656840 24 1 0 -2.432426 -1.107160 -1.858465 25 6 0 -2.296722 -0.143963 1.458741 26 1 0 -1.828456 0.647409 2.047412 27 1 0 -3.375686 -0.077655 1.618013 28 1 0 -1.966201 -1.106509 1.852085 29 1 0 -0.353954 0.006549 -1.414239 30 1 0 -0.189648 2.159731 -0.196737 31 1 0 0.187870 1.301703 1.288065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577404 0.6019355 0.5470208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.4941306853 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.69D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002387 0.000005 0.000142 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -468.266592495 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039153 -0.000154717 0.000062510 2 6 0.000039678 -0.000020610 0.000033686 3 6 -0.000007759 0.000097739 0.000020582 4 6 -0.000055975 -0.000036911 0.000049495 5 6 -0.000035203 -0.000004891 -0.000051288 6 6 0.000054206 0.000043441 -0.000030997 7 1 -0.000034039 -0.000029778 0.000032372 8 1 0.000012392 -0.000000250 -0.000012892 9 8 0.000031319 0.000030113 -0.000029213 10 1 -0.000026490 -0.000050007 0.000001797 11 1 0.000016514 0.000027000 -0.000003531 12 1 0.000019506 -0.000042387 0.000000749 13 1 0.000026860 0.000014070 0.000029758 14 1 0.000039732 0.000049583 0.000035618 15 1 -0.000030654 0.000078780 -0.000018482 16 6 -0.000135701 0.000008140 0.000004243 17 6 -0.000087964 -0.000043093 0.000333317 18 1 0.000022403 0.000104849 -0.000354030 19 1 -0.000014901 -0.000024819 0.000002533 20 1 0.000012950 -0.000048486 0.000043913 21 6 0.000295437 0.000082391 -0.000038719 22 1 -0.000109505 -0.000005527 -0.000015959 23 1 -0.000029820 0.000099460 0.000034870 24 1 -0.000084832 -0.000186562 0.000011197 25 6 -0.000074547 -0.000098714 0.000000240 26 1 0.000044185 0.000025282 -0.000152544 27 1 -0.000087940 0.000047133 0.000021818 28 1 0.000257906 -0.000017651 0.000107355 29 1 -0.000044884 -0.000056862 0.000001223 30 1 -0.000084817 -0.000048388 -0.000043023 31 1 0.000032792 0.000161675 -0.000076598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354030 RMS 0.000087331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370590 RMS 0.000057472 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-05 DEPred=-9.35D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.0454D-01 2.2325D-01 Trust test= 1.11D+00 RLast= 7.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00109 0.00283 0.00308 0.00350 0.00561 Eigenvalues --- 0.00569 0.00725 0.01435 0.01862 0.01937 Eigenvalues --- 0.03458 0.03737 0.03964 0.04233 0.04324 Eigenvalues --- 0.04551 0.04711 0.04891 0.04918 0.05037 Eigenvalues --- 0.05278 0.05353 0.05360 0.05391 0.05541 Eigenvalues --- 0.05577 0.05601 0.05616 0.05744 0.06141 Eigenvalues --- 0.06275 0.07654 0.08136 0.08184 0.08202 Eigenvalues --- 0.08383 0.08625 0.09197 0.12128 0.13458 Eigenvalues --- 0.14369 0.14471 0.15691 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16079 0.16256 0.16471 0.18790 Eigenvalues --- 0.20811 0.27345 0.27452 0.27777 0.28259 Eigenvalues --- 0.28921 0.29056 0.29288 0.29551 0.29616 Eigenvalues --- 0.30051 0.33576 0.33826 0.33864 0.33881 Eigenvalues --- 0.34057 0.34171 0.34195 0.34296 0.34374 Eigenvalues --- 0.34377 0.34399 0.34467 0.34488 0.34528 Eigenvalues --- 0.34589 0.34630 0.34740 0.34883 0.42440 Eigenvalues --- 0.43289 0.54962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.44328401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18166 -0.09696 -0.08470 Iteration 1 RMS(Cart)= 0.01492678 RMS(Int)= 0.00007561 Iteration 2 RMS(Cart)= 0.00009957 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90027 0.00006 0.00026 0.00070 0.00096 2.90124 R2 2.89205 -0.00001 0.00021 0.00039 0.00061 2.89265 R3 2.06038 0.00010 -0.00039 0.00008 -0.00031 2.06007 R4 2.07070 0.00018 -0.00052 0.00031 -0.00021 2.07049 R5 2.90005 -0.00001 -0.00067 -0.00047 -0.00114 2.89891 R6 2.93763 -0.00004 0.00014 0.00003 0.00017 2.93780 R7 2.07926 0.00007 -0.00012 0.00018 0.00005 2.07932 R8 2.89014 0.00006 -0.00014 -0.00025 -0.00039 2.88975 R9 2.06137 0.00004 0.00011 0.00025 0.00036 2.06174 R10 2.07041 0.00006 0.00009 0.00025 0.00034 2.07075 R11 2.87420 0.00009 -0.00009 0.00031 0.00022 2.87442 R12 2.07511 0.00003 -0.00007 0.00013 0.00005 2.07517 R13 2.06354 0.00003 -0.00016 -0.00002 -0.00018 2.06335 R14 2.87432 -0.00001 -0.00010 -0.00007 -0.00017 2.87415 R15 2.68160 0.00003 -0.00003 0.00006 0.00003 2.68164 R16 2.06959 0.00003 -0.00008 0.00006 -0.00002 2.06958 R17 2.07527 0.00005 -0.00012 0.00006 -0.00006 2.07521 R18 2.06364 0.00001 0.00002 0.00012 0.00014 2.06378 R19 1.81896 0.00006 -0.00009 0.00008 -0.00001 1.81895 R20 2.89887 0.00005 -0.00015 0.00003 -0.00012 2.89875 R21 2.89944 -0.00001 -0.00022 -0.00010 -0.00032 2.89912 R22 2.89643 0.00002 -0.00007 0.00019 0.00013 2.89656 R23 2.06031 0.00037 -0.00088 0.00083 -0.00005 2.06025 R24 2.06702 0.00003 0.00002 0.00016 0.00018 2.06720 R25 2.06433 -0.00001 0.00010 0.00004 0.00014 2.06446 R26 2.06127 -0.00011 0.00030 -0.00017 0.00013 2.06139 R27 2.06419 0.00010 -0.00023 0.00018 -0.00006 2.06413 R28 2.06558 0.00020 -0.00065 0.00030 -0.00034 2.06524 R29 2.06325 0.00016 -0.00029 0.00047 0.00018 2.06342 R30 2.06485 0.00009 -0.00021 0.00019 -0.00002 2.06483 R31 2.06184 0.00028 -0.00060 0.00058 -0.00003 2.06182 A1 1.95198 0.00000 -0.00027 -0.00001 -0.00027 1.95171 A2 1.93338 0.00001 -0.00011 -0.00011 -0.00022 1.93316 A3 1.91100 0.00001 0.00005 0.00016 0.00022 1.91122 A4 1.89919 0.00000 -0.00012 -0.00069 -0.00082 1.89838 A5 1.90054 -0.00001 -0.00006 0.00024 0.00018 1.90072 A6 1.86544 0.00000 0.00055 0.00043 0.00098 1.86642 A7 1.89985 0.00003 -0.00009 -0.00012 -0.00021 1.89964 A8 1.99085 0.00011 0.00000 0.00024 0.00024 1.99109 A9 1.86388 -0.00005 -0.00028 -0.00045 -0.00072 1.86316 A10 1.98368 -0.00018 0.00006 -0.00165 -0.00159 1.98209 A11 1.87049 0.00007 0.00035 0.00167 0.00202 1.87251 A12 1.84668 0.00004 -0.00004 0.00051 0.00047 1.84715 A13 1.95333 -0.00005 0.00051 0.00019 0.00070 1.95404 A14 1.93599 0.00004 0.00012 0.00088 0.00100 1.93699 A15 1.90592 -0.00004 -0.00007 -0.00057 -0.00064 1.90528 A16 1.90666 0.00000 0.00013 0.00031 0.00043 1.90709 A17 1.89480 0.00007 -0.00013 -0.00002 -0.00015 1.89464 A18 1.86457 -0.00002 -0.00061 -0.00086 -0.00147 1.86310 A19 1.94194 0.00000 -0.00012 -0.00082 -0.00095 1.94100 A20 1.91089 0.00002 -0.00016 0.00062 0.00046 1.91135 A21 1.93631 -0.00002 0.00024 -0.00033 -0.00009 1.93622 A22 1.89343 -0.00001 -0.00025 0.00020 -0.00006 1.89338 A23 1.90871 0.00001 0.00003 0.00021 0.00024 1.90894 A24 1.87070 -0.00001 0.00026 0.00018 0.00044 1.87114 A25 1.92563 0.00001 -0.00012 -0.00002 -0.00014 1.92549 A26 1.95513 0.00002 0.00000 0.00007 0.00007 1.95520 A27 1.89898 -0.00001 0.00008 0.00002 0.00010 1.89908 A28 1.95386 -0.00002 0.00003 -0.00007 -0.00004 1.95381 A29 1.90023 0.00000 0.00005 0.00005 0.00010 1.90033 A30 1.82611 0.00000 -0.00003 -0.00004 -0.00007 1.82604 A31 1.95092 -0.00001 0.00021 0.00074 0.00095 1.95187 A32 1.90725 -0.00001 0.00011 -0.00049 -0.00038 1.90687 A33 1.93469 0.00001 -0.00035 -0.00013 -0.00048 1.93421 A34 1.89069 0.00001 0.00013 -0.00019 -0.00007 1.89063 A35 1.90877 0.00000 0.00009 0.00016 0.00025 1.90902 A36 1.86919 0.00000 -0.00019 -0.00013 -0.00032 1.86886 A37 1.88861 0.00001 -0.00001 0.00016 0.00015 1.88876 A38 1.91884 0.00009 0.00002 0.00090 0.00092 1.91976 A39 1.91346 -0.00001 0.00001 -0.00050 -0.00049 1.91297 A40 1.95942 -0.00012 -0.00006 -0.00146 -0.00152 1.95790 A41 1.87883 -0.00004 -0.00002 0.00017 0.00015 1.87898 A42 1.89506 0.00005 -0.00013 0.00080 0.00066 1.89573 A43 1.89632 0.00003 0.00018 0.00016 0.00034 1.89666 A44 1.95452 -0.00004 0.00026 0.00007 0.00033 1.95485 A45 1.93893 0.00002 -0.00007 -0.00005 -0.00012 1.93881 A46 1.92070 -0.00003 0.00000 -0.00035 -0.00035 1.92035 A47 1.88925 0.00001 0.00001 0.00019 0.00019 1.88945 A48 1.87465 0.00005 -0.00011 0.00055 0.00044 1.87509 A49 1.88317 -0.00001 -0.00010 -0.00040 -0.00050 1.88268 A50 1.95686 0.00006 -0.00051 0.00009 -0.00041 1.95645 A51 1.92175 -0.00002 0.00010 -0.00022 -0.00012 1.92163 A52 1.93666 -0.00005 0.00008 -0.00016 -0.00008 1.93658 A53 1.87395 -0.00003 0.00014 -0.00028 -0.00014 1.87381 A54 1.88907 0.00000 0.00014 0.00026 0.00039 1.88947 A55 1.88288 0.00003 0.00007 0.00032 0.00039 1.88328 A56 1.95037 0.00003 -0.00033 -0.00015 -0.00048 1.94989 A57 1.91558 -0.00002 0.00022 0.00000 0.00022 1.91580 A58 1.95137 -0.00007 0.00015 -0.00024 -0.00009 1.95128 A59 1.87646 0.00001 -0.00002 0.00018 0.00016 1.87662 A60 1.89139 0.00000 0.00002 -0.00015 -0.00013 1.89126 A61 1.87561 0.00005 -0.00003 0.00039 0.00036 1.87597 D1 0.96904 0.00004 -0.00024 -0.00121 -0.00145 0.96760 D2 -3.07857 -0.00010 -0.00023 -0.00333 -0.00357 -3.08214 D3 -1.04503 -0.00003 -0.00046 -0.00287 -0.00333 -1.04836 D4 3.09099 0.00004 -0.00066 -0.00218 -0.00284 3.08815 D5 -0.95662 -0.00010 -0.00065 -0.00431 -0.00496 -0.96158 D6 1.07692 -0.00003 -0.00088 -0.00384 -0.00472 1.07220 D7 -1.13916 0.00005 -0.00002 -0.00162 -0.00164 -1.14081 D8 1.09641 -0.00009 -0.00002 -0.00375 -0.00376 1.09264 D9 3.12995 -0.00002 -0.00025 -0.00328 -0.00353 3.12642 D10 -0.98366 0.00000 -0.00009 0.00181 0.00172 -0.98194 D11 1.10901 0.00000 0.00027 0.00171 0.00198 1.11100 D12 -3.11808 0.00001 -0.00010 0.00117 0.00107 -3.11701 D13 -3.12520 -0.00001 0.00031 0.00244 0.00275 -3.12245 D14 -1.03253 -0.00001 0.00068 0.00234 0.00302 -1.02951 D15 1.02357 0.00000 0.00030 0.00180 0.00210 1.02567 D16 1.13062 0.00000 -0.00024 0.00217 0.00194 1.13255 D17 -3.05990 0.00001 0.00013 0.00208 0.00220 -3.05770 D18 -1.00381 0.00001 -0.00025 0.00154 0.00129 -1.00252 D19 -0.98062 -0.00001 0.00002 -0.00112 -0.00110 -0.98172 D20 -3.11496 -0.00001 -0.00059 -0.00228 -0.00287 -3.11783 D21 1.11782 0.00002 0.00014 -0.00140 -0.00127 1.11656 D22 3.06296 -0.00004 0.00005 -0.00006 -0.00001 3.06295 D23 0.92863 -0.00003 -0.00056 -0.00122 -0.00178 0.92685 D24 -1.12177 -0.00001 0.00017 -0.00034 -0.00018 -1.12195 D25 1.02918 -0.00002 -0.00016 -0.00083 -0.00099 1.02819 D26 -1.10516 -0.00002 -0.00077 -0.00199 -0.00276 -1.10791 D27 3.12763 0.00001 -0.00005 -0.00111 -0.00116 3.12647 D28 0.91549 0.00000 -0.00381 -0.01699 -0.02079 0.89470 D29 2.97768 0.00000 -0.00381 -0.01654 -0.02035 2.95733 D30 -1.19608 -0.00004 -0.00361 -0.01765 -0.02126 -1.21734 D31 3.10752 -0.00002 -0.00388 -0.01836 -0.02224 3.08528 D32 -1.11347 -0.00003 -0.00389 -0.01792 -0.02180 -1.13528 D33 0.99595 -0.00007 -0.00368 -0.01903 -0.02271 0.97325 D34 -1.12801 -0.00002 -0.00344 -0.01690 -0.02034 -1.14835 D35 0.93418 -0.00002 -0.00345 -0.01645 -0.01990 0.91428 D36 3.04361 -0.00006 -0.00325 -0.01756 -0.02081 3.02280 D37 1.00081 -0.00001 -0.00005 0.00189 0.00183 1.00265 D38 -1.09198 -0.00001 0.00044 0.00176 0.00220 -1.08978 D39 3.13003 -0.00001 0.00007 0.00135 0.00142 3.13145 D40 -3.13137 0.00001 0.00053 0.00336 0.00389 -3.12748 D41 1.05902 0.00001 0.00102 0.00323 0.00426 1.06328 D42 -1.00216 0.00001 0.00065 0.00283 0.00348 -0.99868 D43 -1.10412 0.00002 -0.00020 0.00249 0.00229 -1.10183 D44 3.08627 0.00002 0.00029 0.00237 0.00266 3.08893 D45 1.02510 0.00002 -0.00008 0.00196 0.00188 1.02698 D46 -0.97083 -0.00001 0.00026 -0.00066 -0.00040 -0.97123 D47 3.12307 0.00000 0.00031 -0.00060 -0.00029 3.12278 D48 1.11276 0.00000 0.00030 -0.00060 -0.00030 1.11246 D49 1.13228 0.00001 -0.00017 -0.00028 -0.00045 1.13184 D50 -1.05700 0.00002 -0.00012 -0.00022 -0.00034 -1.05734 D51 -3.06731 0.00002 -0.00013 -0.00022 -0.00035 -3.06766 D52 -3.11598 0.00001 0.00002 0.00016 0.00018 -3.11579 D53 0.97792 0.00001 0.00007 0.00022 0.00029 0.97821 D54 -1.03239 0.00001 0.00006 0.00022 0.00028 -1.03211 D55 0.96529 -0.00001 0.00018 -0.00064 -0.00046 0.96484 D56 -1.13707 0.00001 -0.00018 -0.00036 -0.00054 -1.13760 D57 3.11449 -0.00001 -0.00007 -0.00018 -0.00025 3.11424 D58 -3.12788 0.00001 0.00011 -0.00061 -0.00051 -3.12839 D59 1.05294 0.00002 -0.00025 -0.00034 -0.00058 1.05236 D60 -0.97869 0.00001 -0.00014 -0.00016 -0.00029 -0.97898 D61 -1.11754 0.00000 0.00012 -0.00067 -0.00055 -1.11809 D62 3.06329 0.00001 -0.00023 -0.00040 -0.00063 3.06266 D63 1.03166 0.00000 -0.00012 -0.00022 -0.00034 1.03132 D64 1.08510 0.00002 0.00018 0.00101 0.00119 1.08629 D65 -1.08860 0.00000 0.00032 0.00104 0.00136 -1.08724 D66 3.13943 0.00001 0.00026 0.00104 0.00130 3.14073 D67 -1.23123 0.00002 -0.00065 -0.00490 -0.00555 -1.23678 D68 0.88364 0.00002 -0.00051 -0.00465 -0.00516 0.87849 D69 2.96813 0.00000 -0.00068 -0.00540 -0.00608 2.96205 D70 2.96848 0.00000 -0.00066 -0.00491 -0.00557 2.96291 D71 -1.19983 0.00000 -0.00052 -0.00466 -0.00518 -1.20501 D72 0.88466 -0.00001 -0.00069 -0.00541 -0.00610 0.87856 D73 0.91857 -0.00004 -0.00080 -0.00562 -0.00641 0.91216 D74 3.03345 -0.00004 -0.00066 -0.00536 -0.00602 3.02743 D75 -1.16525 -0.00006 -0.00083 -0.00611 -0.00694 -1.17219 D76 1.13338 -0.00007 -0.00403 -0.00897 -0.01300 1.12038 D77 -3.06465 -0.00008 -0.00411 -0.00941 -0.01353 -3.07818 D78 -0.98129 -0.00009 -0.00391 -0.00925 -0.01317 -0.99446 D79 -3.06291 0.00000 -0.00401 -0.00807 -0.01208 -3.07499 D80 -0.97775 -0.00001 -0.00409 -0.00851 -0.01261 -0.99036 D81 1.10560 -0.00001 -0.00389 -0.00835 -0.01224 1.09336 D82 -1.01381 0.00006 -0.00408 -0.00695 -0.01104 -1.02485 D83 1.07134 0.00005 -0.00417 -0.00739 -0.01156 1.05979 D84 -3.12848 0.00005 -0.00396 -0.00723 -0.01120 -3.13968 D85 0.99725 0.00003 -0.00382 -0.00637 -0.01019 0.98706 D86 3.07728 0.00004 -0.00391 -0.00625 -0.01015 3.06713 D87 -1.12630 0.00005 -0.00371 -0.00590 -0.00961 -1.13591 D88 -1.12794 -0.00004 -0.00371 -0.00711 -0.01082 -1.13876 D89 0.95209 -0.00003 -0.00380 -0.00698 -0.01079 0.94131 D90 3.03170 -0.00002 -0.00361 -0.00664 -0.01024 3.02145 D91 3.11652 -0.00004 -0.00371 -0.00784 -0.01155 3.10497 D92 -1.08663 -0.00002 -0.00380 -0.00771 -0.01152 -1.09814 D93 0.99297 -0.00001 -0.00361 -0.00737 -0.01097 0.98200 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058067 0.001800 NO RMS Displacement 0.014929 0.001200 NO Predicted change in Energy=-5.843932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023252 -0.027013 0.006501 2 6 0 0.001919 -0.003200 1.541379 3 6 0 1.461564 0.022722 2.012588 4 6 0 2.262951 -1.154971 1.456491 5 6 0 2.226734 -1.176233 -0.064005 6 6 0 0.788353 -1.195719 -0.557895 7 1 0 0.328011 -2.141743 -0.243141 8 1 0 0.779960 -1.182657 -1.649891 9 8 0 2.985886 -2.248953 -0.599444 10 1 0 2.595068 -3.074796 -0.296552 11 1 0 2.718899 -0.273676 -0.441588 12 1 0 1.837062 -2.096484 1.828060 13 1 0 3.300714 -1.114603 1.793567 14 1 0 1.520564 0.015938 3.101995 15 1 0 1.931527 0.953896 1.676703 16 6 0 -0.875012 1.114386 2.172908 17 6 0 -2.291847 1.063182 1.587271 18 1 0 -2.316477 1.392157 0.548142 19 1 0 -2.701361 0.049971 1.635772 20 1 0 -2.955118 1.720335 2.154461 21 6 0 -0.988313 0.886613 3.685819 22 1 0 -0.023696 0.974970 4.187461 23 1 0 -1.655173 1.629900 4.128452 24 1 0 -1.397542 -0.103311 3.902522 25 6 0 -0.295011 2.512117 1.929203 26 1 0 -0.158367 2.712940 0.864645 27 1 0 -0.978047 3.269242 2.321791 28 1 0 0.665068 2.645408 2.430111 29 1 0 -0.434295 -0.954741 1.880508 30 1 0 -1.046565 -0.100228 -0.362118 31 1 0 0.389152 0.911304 -0.380734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535269 0.000000 3 C 2.496306 1.534039 0.000000 4 C 2.932829 2.538907 1.529191 0.000000 5 C 2.527473 2.983801 2.516986 1.521076 0.000000 6 C 1.530725 2.539199 2.923216 2.496768 1.520936 7 H 2.158191 2.804320 3.325382 2.757982 2.137627 8 H 2.173545 3.490082 3.915518 3.442331 2.146680 9 O 3.789341 4.304717 3.782430 2.438504 1.419061 10 H 4.029445 4.420081 4.026360 2.620914 1.947893 11 H 2.789448 3.374507 2.773396 2.141792 1.095174 12 H 3.325892 2.798531 2.160111 1.098131 2.139770 13 H 3.927494 3.490110 2.173465 1.091880 2.146580 14 H 3.459378 2.177652 1.091024 2.151708 3.455937 15 H 2.751894 2.158178 1.095796 2.146079 2.766706 16 C 2.592606 1.554617 2.583993 3.938279 4.457751 17 C 2.972184 2.529948 3.918105 5.067888 5.306531 18 H 2.750690 2.882447 4.277096 5.318281 5.254723 19 H 3.135717 2.705450 4.180034 5.111597 5.355273 20 H 4.032716 3.477141 4.733826 5.998566 6.337452 21 C 3.911961 2.524074 3.089969 4.439446 5.352854 22 H 4.299349 2.821210 2.800508 4.150133 5.269448 23 H 4.732759 3.479356 4.095602 5.499689 6.365555 24 H 4.132006 2.746544 3.429609 4.526396 5.479039 25 C 3.196532 2.562303 3.047885 4.496016 4.892444 26 H 2.874371 2.803761 3.343535 4.601500 4.655832 27 H 4.139746 3.504034 4.072739 5.552159 5.977031 28 H 3.672806 2.871364 2.772583 4.236041 4.823314 29 H 2.131088 1.100327 2.137092 2.737703 3.303221 30 H 1.090142 2.175324 3.456163 3.920806 3.458489 31 H 1.095658 2.163512 2.769050 3.340061 2.799078 6 7 8 9 10 6 C 0.000000 7 H 1.098156 0.000000 8 H 1.092107 1.761548 0.000000 9 O 2.437249 2.683794 2.665810 0.000000 10 H 2.619819 2.452140 2.950650 0.962548 0.000000 11 H 2.142591 3.040625 2.458806 1.999480 2.807605 12 H 2.757526 2.563037 3.748158 2.689948 2.458790 13 H 3.442079 3.747021 4.268049 2.666902 2.951083 14 H 3.924160 4.155442 4.956364 4.580125 4.717766 15 H 3.304711 3.979955 4.117911 4.068262 4.534797 16 C 3.944699 4.229294 4.757009 5.822758 5.974022 17 C 4.380867 4.526102 4.995899 6.603516 6.674848 18 H 4.190511 4.484182 4.587911 6.533734 6.692567 19 H 4.306045 4.184617 4.943132 6.528861 6.445946 20 H 5.465695 5.607413 6.070525 7.657335 7.733390 21 C 5.049926 5.132287 5.989864 6.632459 6.662782 22 H 5.281072 5.428428 6.275022 6.508896 6.585204 23 H 5.993062 6.104845 6.872380 7.677105 7.731713 24 H 5.085942 4.931455 6.061006 6.639722 6.511749 25 C 4.594277 5.173553 5.255172 6.310795 6.672342 26 H 4.265854 5.003169 4.730648 6.053947 6.513653 27 H 5.598985 6.128900 6.219667 7.395733 7.737551 28 H 4.868021 5.493332 5.595864 6.206381 6.624223 29 H 2.738384 2.549504 3.740331 4.418460 4.290835 30 H 2.146008 2.464020 2.483184 4.575369 4.702536 31 H 2.151811 3.056757 2.479549 4.096106 4.556549 11 12 13 14 15 11 H 0.000000 12 H 3.041639 0.000000 13 H 2.457964 1.762827 0.000000 14 H 3.751915 2.487048 2.481741 0.000000 15 H 2.571779 3.055593 2.483349 1.755025 0.000000 16 C 4.656018 4.217102 4.748576 2.794382 2.854581 17 C 5.568755 5.204743 6.005168 4.233861 4.225734 18 H 5.395328 5.573212 6.275967 4.810304 4.417155 19 H 5.813724 5.024095 6.116048 4.469409 4.720424 20 H 6.550574 6.135115 6.877686 4.882061 4.969405 21 C 5.667908 4.509199 5.097179 2.719078 3.544931 22 H 5.523499 4.296862 4.598777 2.117243 3.182333 23 H 6.606162 5.601201 6.127382 3.707263 4.396871 24 H 5.987102 4.328832 5.248239 3.028267 4.141817 25 C 4.739720 5.078895 5.108888 3.301918 2.729337 26 H 4.347963 5.295325 5.241968 3.885661 2.849795 27 H 5.818586 6.079443 6.148570 4.175615 3.773935 28 H 4.581040 4.921542 4.635677 2.845595 2.243380 29 H 3.974747 2.542713 3.739440 2.501144 3.046562 30 H 3.770294 4.134878 4.957295 4.313203 3.759920 31 H 2.614497 4.002749 4.160418 3.769770 2.571726 16 17 18 19 20 16 C 0.000000 17 C 1.533954 0.000000 18 H 2.189714 1.090239 0.000000 19 H 2.181065 1.093915 1.769898 0.000000 20 H 2.166647 1.092467 1.759496 1.767356 0.000000 21 C 1.534150 2.476749 3.444505 2.799499 2.628398 22 H 2.191483 3.451562 4.321520 3.812693 3.644434 23 H 2.167616 2.680322 3.648626 3.131156 2.365307 24 H 2.178850 2.742421 3.785860 2.619464 2.967735 25 C 1.532791 2.490720 2.692205 3.455255 2.784571 26 H 2.186437 2.792065 2.549918 3.762028 3.235847 27 H 2.162450 2.670635 2.908724 3.715391 2.517125 28 H 2.186784 3.457913 3.741932 4.324362 3.746664 29 H 2.135653 2.758350 3.290248 2.491772 3.685869 30 H 2.816217 2.589279 2.160662 2.598553 3.645573 31 H 2.856648 3.329244 2.900769 3.789388 4.273862 21 22 23 24 25 21 C 0.000000 22 H 1.090843 0.000000 23 H 1.092293 1.759015 0.000000 24 H 1.092876 1.769558 1.766760 0.000000 25 C 2.491714 2.745208 2.732224 3.456882 0.000000 26 H 3.461691 3.752303 3.750445 4.323831 1.091917 27 H 2.745469 3.107281 2.531791 3.748173 1.092659 28 H 2.720998 2.520522 3.049448 3.738690 1.091066 29 H 2.637550 3.035525 3.636505 2.396104 3.469997 30 H 4.166899 4.785498 4.850667 4.279059 3.555184 31 H 4.293585 4.587254 5.002840 4.750578 2.892488 26 27 28 29 30 26 H 0.000000 27 H 1.761994 0.000000 28 H 1.770110 1.760889 0.000000 29 H 3.815756 4.281638 3.804173 0.000000 30 H 3.194959 4.308294 4.273728 2.476779 0.000000 31 H 2.257574 3.838326 3.314226 3.045226 1.756368 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271884 1.255261 0.195178 2 6 0 -0.455769 0.005567 -0.320419 3 6 0 0.271315 -1.241041 0.199767 4 6 0 1.748346 -1.248419 -0.196146 5 6 0 2.460364 -0.003775 0.311363 6 6 0 1.754428 1.248320 -0.185786 7 1 0 1.847523 1.286008 -1.279340 8 1 0 2.261049 2.131219 0.209843 9 8 0 3.838831 -0.004594 -0.025629 10 1 0 3.914026 -0.000871 -0.985228 11 1 0 2.443404 -0.009048 1.406392 12 1 0 1.834599 -1.276972 -1.290512 13 1 0 2.251599 -2.136777 0.190840 14 1 0 -0.204204 -2.152037 -0.166703 15 1 0 0.203242 -1.267178 1.293135 16 6 0 -1.983920 -0.001734 -0.034873 17 6 0 -2.613562 1.311922 -0.515368 18 1 0 -2.325742 2.156174 0.111545 19 1 0 -2.321196 1.534753 -1.545668 20 1 0 -3.703081 1.237845 -0.484638 21 6 0 -2.647144 -1.146890 -0.810996 22 1 0 -2.298426 -2.125008 -0.476902 23 1 0 -3.729621 -1.120246 -0.667342 24 1 0 -2.448126 -1.059917 -1.882073 25 6 0 -2.293115 -0.175910 1.456270 26 1 0 -1.812230 0.595319 2.061447 27 1 0 -3.370493 -0.099664 1.621632 28 1 0 -1.973065 -1.151564 1.825180 29 1 0 -0.355107 0.009419 -1.416125 30 1 0 -0.187773 2.161000 -0.200751 31 1 0 0.186010 1.304481 1.286356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2579321 0.6020744 0.5471352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5386618047 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.65D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005380 -0.000178 0.000210 Ang= -0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -468.266593815 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265695 -0.000397809 0.000325127 2 6 -0.000236320 0.000018760 -0.000258791 3 6 0.000320529 0.000188147 0.000212599 4 6 -0.000123197 -0.000057391 -0.000052044 5 6 -0.000000405 -0.000033748 -0.000005680 6 6 -0.000065829 0.000127935 -0.000085625 7 1 -0.000036444 -0.000052364 0.000062568 8 1 0.000041529 -0.000003623 0.000026422 9 8 0.000029373 0.000038261 -0.000049241 10 1 -0.000033899 -0.000044151 0.000013629 11 1 0.000023503 0.000034622 0.000017057 12 1 0.000050754 -0.000014646 0.000014596 13 1 0.000081829 -0.000014228 0.000028378 14 1 -0.000045183 0.000026012 0.000008208 15 1 -0.000072449 -0.000105240 -0.000085128 16 6 -0.000076091 -0.000006947 -0.000134588 17 6 -0.000145053 -0.000031026 0.000501546 18 1 0.000073508 0.000065527 -0.000372608 19 1 0.000002898 0.000001287 -0.000018982 20 1 0.000034559 -0.000042872 -0.000013694 21 6 0.000415556 0.000184733 -0.000035565 22 1 -0.000141048 -0.000009768 -0.000009516 23 1 -0.000074042 0.000078459 0.000066296 24 1 -0.000111182 -0.000238251 0.000029343 25 6 -0.000201316 -0.000088728 0.000001060 26 1 0.000070819 0.000049493 -0.000140109 27 1 -0.000079783 0.000059166 0.000026172 28 1 0.000177303 0.000018804 0.000095886 29 1 0.000040641 -0.000050441 0.000017504 30 1 -0.000165945 0.000027910 -0.000073023 31 1 -0.000020310 0.000272115 -0.000111798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501546 RMS 0.000137761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376774 RMS 0.000060084 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.32D-06 DEPred=-5.84D-06 R= 2.26D-01 Trust test= 2.26D-01 RLast= 8.37D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00079 0.00284 0.00311 0.00360 0.00561 Eigenvalues --- 0.00581 0.00725 0.01434 0.01834 0.01980 Eigenvalues --- 0.03476 0.03742 0.03956 0.04234 0.04395 Eigenvalues --- 0.04578 0.04879 0.04906 0.04967 0.05041 Eigenvalues --- 0.05277 0.05358 0.05385 0.05404 0.05555 Eigenvalues --- 0.05579 0.05610 0.05730 0.05783 0.06145 Eigenvalues --- 0.06277 0.07661 0.08126 0.08203 0.08228 Eigenvalues --- 0.08439 0.08689 0.09217 0.12132 0.13491 Eigenvalues --- 0.14423 0.14621 0.15887 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16244 0.16306 0.16516 0.18905 Eigenvalues --- 0.20823 0.27303 0.27712 0.28102 0.28830 Eigenvalues --- 0.28908 0.29069 0.29314 0.29591 0.29882 Eigenvalues --- 0.30200 0.33584 0.33827 0.33871 0.33926 Eigenvalues --- 0.34127 0.34171 0.34274 0.34351 0.34376 Eigenvalues --- 0.34388 0.34435 0.34488 0.34526 0.34587 Eigenvalues --- 0.34651 0.34716 0.34736 0.34880 0.40431 Eigenvalues --- 0.42598 0.54884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.22935523D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20596 -0.06248 -0.22765 0.08417 Iteration 1 RMS(Cart)= 0.00771580 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90124 -0.00014 0.00029 -0.00043 -0.00014 2.90109 R2 2.89265 -0.00009 0.00020 -0.00014 0.00006 2.89271 R3 2.06007 0.00018 0.00012 0.00017 0.00028 2.06035 R4 2.07049 0.00027 0.00021 0.00035 0.00056 2.07106 R5 2.89891 0.00023 0.00001 0.00009 0.00009 2.89901 R6 2.93780 0.00006 0.00009 0.00028 0.00037 2.93817 R7 2.07932 0.00003 0.00009 -0.00003 0.00007 2.07938 R8 2.88975 0.00010 -0.00028 0.00035 0.00008 2.88983 R9 2.06174 0.00001 0.00010 0.00009 0.00019 2.06192 R10 2.07075 -0.00010 0.00004 -0.00021 -0.00017 2.07058 R11 2.87442 0.00004 0.00021 -0.00003 0.00018 2.87460 R12 2.07517 0.00000 0.00011 -0.00011 -0.00001 2.07516 R13 2.06335 0.00008 0.00000 0.00013 0.00013 2.06349 R14 2.87415 0.00001 0.00004 -0.00001 0.00003 2.87419 R15 2.68164 0.00002 0.00002 0.00001 0.00004 2.68167 R16 2.06958 0.00003 0.00005 0.00001 0.00006 2.06964 R17 2.07521 0.00008 0.00001 0.00016 0.00017 2.07538 R18 2.06378 -0.00002 0.00008 -0.00010 -0.00002 2.06376 R19 1.81895 0.00006 0.00006 0.00001 0.00007 1.81902 R20 2.89875 -0.00001 -0.00004 -0.00011 -0.00014 2.89861 R21 2.89912 0.00004 0.00011 -0.00015 -0.00004 2.89908 R22 2.89656 0.00003 0.00021 -0.00009 0.00013 2.89668 R23 2.06025 0.00038 0.00052 0.00026 0.00078 2.06103 R24 2.06720 -0.00001 0.00009 -0.00005 0.00004 2.06724 R25 2.06446 -0.00005 0.00001 -0.00009 -0.00008 2.06439 R26 2.06139 -0.00013 -0.00012 -0.00011 -0.00023 2.06116 R27 2.06413 0.00012 0.00009 0.00018 0.00027 2.06440 R28 2.06524 0.00027 0.00024 0.00021 0.00045 2.06568 R29 2.06342 0.00015 0.00030 0.00011 0.00040 2.06383 R30 2.06483 0.00010 0.00009 0.00012 0.00021 2.06504 R31 2.06182 0.00021 0.00030 0.00007 0.00037 2.06218 A1 1.95171 0.00005 -0.00001 0.00005 0.00004 1.95174 A2 1.93316 -0.00001 0.00003 -0.00040 -0.00037 1.93279 A3 1.91122 -0.00003 -0.00005 0.00028 0.00023 1.91144 A4 1.89838 -0.00001 -0.00022 -0.00027 -0.00048 1.89789 A5 1.90072 0.00004 0.00011 0.00088 0.00099 1.90171 A6 1.86642 -0.00004 0.00015 -0.00055 -0.00040 1.86602 A7 1.89964 0.00000 0.00006 -0.00040 -0.00034 1.89930 A8 1.99109 0.00000 0.00002 0.00041 0.00043 1.99152 A9 1.86316 0.00001 -0.00037 0.00000 -0.00037 1.86279 A10 1.98209 0.00001 -0.00017 -0.00016 -0.00033 1.98176 A11 1.87251 -0.00002 0.00054 -0.00024 0.00030 1.87281 A12 1.84715 0.00001 -0.00006 0.00040 0.00034 1.84749 A13 1.95404 -0.00006 -0.00013 -0.00023 -0.00037 1.95367 A14 1.93699 -0.00001 0.00051 0.00000 0.00051 1.93750 A15 1.90528 -0.00001 0.00006 -0.00085 -0.00079 1.90449 A16 1.90709 0.00004 -0.00006 0.00120 0.00114 1.90822 A17 1.89464 0.00001 -0.00017 -0.00041 -0.00057 1.89407 A18 1.86310 0.00002 -0.00022 0.00030 0.00007 1.86317 A19 1.94100 -0.00004 -0.00045 -0.00051 -0.00096 1.94004 A20 1.91135 0.00002 0.00032 0.00033 0.00065 1.91200 A21 1.93622 0.00002 -0.00031 0.00042 0.00011 1.93633 A22 1.89338 0.00002 0.00025 0.00009 0.00034 1.89372 A23 1.90894 0.00000 0.00016 -0.00024 -0.00007 1.90887 A24 1.87114 -0.00003 0.00006 -0.00009 -0.00003 1.87112 A25 1.92549 0.00001 0.00010 0.00003 0.00013 1.92561 A26 1.95520 0.00004 -0.00013 0.00047 0.00034 1.95554 A27 1.89908 -0.00003 0.00010 -0.00050 -0.00040 1.89868 A28 1.95381 -0.00004 0.00003 -0.00029 -0.00026 1.95355 A29 1.90033 0.00002 -0.00008 0.00026 0.00018 1.90052 A30 1.82604 0.00001 -0.00002 0.00001 -0.00001 1.82603 A31 1.95187 0.00004 0.00032 0.00057 0.00089 1.95277 A32 1.90687 -0.00003 -0.00028 -0.00033 -0.00060 1.90627 A33 1.93421 0.00001 0.00004 -0.00001 0.00003 1.93424 A34 1.89063 -0.00002 -0.00020 -0.00010 -0.00030 1.89032 A35 1.90902 -0.00003 0.00016 -0.00026 -0.00010 1.90892 A36 1.86886 0.00002 -0.00006 0.00010 0.00004 1.86890 A37 1.88876 -0.00002 0.00013 -0.00019 -0.00006 1.88869 A38 1.91976 0.00002 -0.00007 0.00075 0.00068 1.92044 A39 1.91297 -0.00004 -0.00008 -0.00050 -0.00058 1.91238 A40 1.95790 0.00003 -0.00026 0.00009 -0.00017 1.95772 A41 1.87898 0.00001 0.00001 0.00000 0.00002 1.87899 A42 1.89573 -0.00002 0.00017 -0.00001 0.00016 1.89588 A43 1.89666 -0.00001 0.00025 -0.00033 -0.00009 1.89657 A44 1.95485 -0.00012 0.00007 -0.00079 -0.00072 1.95413 A45 1.93881 0.00003 -0.00004 0.00012 0.00007 1.93888 A46 1.92035 0.00001 -0.00023 0.00041 0.00018 1.92053 A47 1.88945 0.00002 0.00012 -0.00028 -0.00016 1.88929 A48 1.87509 0.00006 0.00029 0.00035 0.00064 1.87573 A49 1.88268 0.00000 -0.00020 0.00022 0.00003 1.88270 A50 1.95645 0.00009 0.00008 0.00031 0.00039 1.95684 A51 1.92163 0.00002 -0.00011 0.00018 0.00007 1.92170 A52 1.93658 -0.00006 0.00004 -0.00051 -0.00047 1.93610 A53 1.87381 -0.00004 -0.00019 0.00006 -0.00013 1.87368 A54 1.88947 -0.00001 0.00005 0.00014 0.00019 1.88966 A55 1.88328 0.00000 0.00013 -0.00018 -0.00005 1.88323 A56 1.94989 0.00007 -0.00003 0.00028 0.00025 1.95013 A57 1.91580 -0.00002 -0.00015 0.00021 0.00006 1.91585 A58 1.95128 -0.00003 0.00011 -0.00037 -0.00026 1.95103 A59 1.87662 -0.00001 0.00004 0.00014 0.00018 1.87680 A60 1.89126 -0.00003 0.00000 -0.00031 -0.00031 1.89096 A61 1.87597 0.00002 0.00004 0.00005 0.00009 1.87606 D1 0.96760 0.00000 -0.00056 0.00020 -0.00036 0.96723 D2 -3.08214 0.00000 -0.00073 -0.00003 -0.00076 -3.08290 D3 -1.04836 0.00002 -0.00103 0.00068 -0.00035 -1.04871 D4 3.08815 0.00001 -0.00083 -0.00039 -0.00122 3.08694 D5 -0.96158 0.00002 -0.00100 -0.00062 -0.00162 -0.96320 D6 1.07220 0.00003 -0.00130 0.00010 -0.00120 1.07100 D7 -1.14081 -0.00006 -0.00065 -0.00113 -0.00179 -1.14259 D8 1.09264 -0.00005 -0.00082 -0.00136 -0.00219 1.09046 D9 3.12642 -0.00003 -0.00113 -0.00065 -0.00177 3.12465 D10 -0.98194 0.00001 0.00113 0.00078 0.00191 -0.98003 D11 1.11100 0.00000 0.00090 0.00080 0.00170 1.11269 D12 -3.11701 0.00002 0.00068 0.00071 0.00139 -3.11562 D13 -3.12245 0.00000 0.00126 0.00143 0.00269 -3.11976 D14 -1.02951 -0.00001 0.00103 0.00145 0.00248 -1.02703 D15 1.02567 0.00000 0.00080 0.00137 0.00217 1.02784 D16 1.13255 0.00003 0.00114 0.00175 0.00289 1.13544 D17 -3.05770 0.00002 0.00090 0.00177 0.00268 -3.05502 D18 -1.00252 0.00003 0.00068 0.00169 0.00237 -1.00015 D19 -0.98172 -0.00001 -0.00076 -0.00147 -0.00223 -0.98395 D20 -3.11783 -0.00002 -0.00095 -0.00285 -0.00380 -3.12163 D21 1.11656 -0.00004 -0.00102 -0.00269 -0.00371 1.11285 D22 3.06295 -0.00001 -0.00070 -0.00156 -0.00226 3.06069 D23 0.92685 -0.00002 -0.00089 -0.00294 -0.00383 0.92301 D24 -1.12195 -0.00004 -0.00096 -0.00278 -0.00374 -1.12569 D25 1.02819 -0.00001 -0.00088 -0.00180 -0.00268 1.02551 D26 -1.10791 -0.00002 -0.00107 -0.00318 -0.00425 -1.11217 D27 3.12647 -0.00004 -0.00113 -0.00302 -0.00416 3.12231 D28 0.89470 0.00000 -0.00415 -0.00631 -0.01046 0.88424 D29 2.95733 0.00001 -0.00423 -0.00616 -0.01039 2.94694 D30 -1.21734 -0.00001 -0.00415 -0.00687 -0.01101 -1.22835 D31 3.08528 0.00000 -0.00420 -0.00666 -0.01086 3.07442 D32 -1.13528 0.00001 -0.00428 -0.00651 -0.01079 -1.14606 D33 0.97325 -0.00001 -0.00420 -0.00722 -0.01141 0.96183 D34 -1.14835 -0.00002 -0.00367 -0.00679 -0.01046 -1.15881 D35 0.91428 -0.00001 -0.00375 -0.00664 -0.01039 0.90390 D36 3.02280 -0.00003 -0.00367 -0.00735 -0.01101 3.01179 D37 1.00265 0.00001 0.00111 0.00132 0.00244 1.00508 D38 -1.08978 -0.00001 0.00088 0.00131 0.00219 -1.08759 D39 3.13145 -0.00001 0.00079 0.00096 0.00175 3.13320 D40 -3.12748 -0.00001 0.00163 0.00202 0.00364 -3.12384 D41 1.06328 -0.00003 0.00140 0.00200 0.00340 1.06667 D42 -0.99868 -0.00002 0.00131 0.00165 0.00296 -0.99572 D43 -1.10183 0.00005 0.00123 0.00280 0.00403 -1.09779 D44 3.08893 0.00003 0.00100 0.00278 0.00379 3.09272 D45 1.02698 0.00004 0.00092 0.00243 0.00335 1.03032 D46 -0.97123 -0.00001 -0.00050 0.00008 -0.00042 -0.97165 D47 3.12278 0.00001 -0.00052 0.00009 -0.00043 3.12235 D48 1.11246 0.00000 -0.00048 0.00012 -0.00037 1.11209 D49 1.13184 0.00001 -0.00023 0.00024 0.00002 1.13185 D50 -1.05734 0.00003 -0.00025 0.00025 0.00001 -1.05734 D51 -3.06766 0.00002 -0.00021 0.00028 0.00007 -3.06760 D52 -3.11579 -0.00001 0.00008 0.00006 0.00014 -3.11566 D53 0.97821 0.00001 0.00006 0.00007 0.00013 0.97834 D54 -1.03211 0.00000 0.00010 0.00009 0.00019 -1.03192 D55 0.96484 -0.00002 -0.00044 -0.00088 -0.00132 0.96352 D56 -1.13760 0.00000 -0.00016 -0.00076 -0.00092 -1.13852 D57 3.11424 0.00000 -0.00006 -0.00068 -0.00074 3.11350 D58 -3.12839 0.00000 -0.00051 -0.00046 -0.00097 -3.12936 D59 1.05236 0.00002 -0.00023 -0.00035 -0.00057 1.05179 D60 -0.97898 0.00002 -0.00013 -0.00027 -0.00039 -0.97937 D61 -1.11809 0.00000 -0.00056 -0.00045 -0.00101 -1.11911 D62 3.06266 0.00002 -0.00028 -0.00033 -0.00062 3.06204 D63 1.03132 0.00002 -0.00019 -0.00025 -0.00044 1.03088 D64 1.08629 0.00002 0.00030 0.00106 0.00136 1.08766 D65 -1.08724 0.00001 0.00024 0.00089 0.00113 -1.08610 D66 3.14073 0.00000 0.00033 0.00071 0.00105 -3.14141 D67 -1.23678 0.00000 -0.00171 0.00161 -0.00010 -1.23688 D68 0.87849 -0.00004 -0.00154 0.00078 -0.00075 0.87773 D69 2.96205 -0.00001 -0.00196 0.00140 -0.00056 2.96149 D70 2.96291 0.00003 -0.00158 0.00178 0.00021 2.96311 D71 -1.20501 -0.00001 -0.00141 0.00096 -0.00045 -1.20545 D72 0.87856 0.00001 -0.00183 0.00158 -0.00025 0.87831 D73 0.91216 0.00004 -0.00196 0.00218 0.00022 0.91238 D74 3.02743 0.00000 -0.00179 0.00136 -0.00043 3.02699 D75 -1.17219 0.00003 -0.00222 0.00197 -0.00024 -1.17243 D76 1.12038 -0.00001 -0.00270 -0.00404 -0.00674 1.11363 D77 -3.07818 0.00001 -0.00296 -0.00365 -0.00661 -3.08479 D78 -0.99446 -0.00002 -0.00284 -0.00408 -0.00692 -1.00138 D79 -3.07499 0.00001 -0.00282 -0.00342 -0.00625 -3.08124 D80 -0.99036 0.00002 -0.00308 -0.00303 -0.00611 -0.99647 D81 1.09336 0.00000 -0.00297 -0.00346 -0.00642 1.08694 D82 -1.02485 -0.00001 -0.00249 -0.00362 -0.00610 -1.03095 D83 1.05979 0.00001 -0.00275 -0.00322 -0.00597 1.05382 D84 -3.13968 -0.00002 -0.00263 -0.00365 -0.00628 3.13723 D85 0.98706 0.00000 -0.00396 -0.00523 -0.00919 0.97787 D86 3.06713 0.00002 -0.00403 -0.00474 -0.00877 3.05836 D87 -1.13591 0.00001 -0.00401 -0.00478 -0.00879 -1.14470 D88 -1.13876 -0.00003 -0.00382 -0.00622 -0.01004 -1.14881 D89 0.94131 -0.00001 -0.00389 -0.00573 -0.00962 0.93168 D90 3.02145 -0.00002 -0.00387 -0.00576 -0.00964 3.01182 D91 3.10497 -0.00003 -0.00406 -0.00603 -0.01010 3.09487 D92 -1.09814 -0.00001 -0.00413 -0.00554 -0.00968 -1.10782 D93 0.98200 -0.00003 -0.00411 -0.00558 -0.00969 0.97231 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.036848 0.001800 NO RMS Displacement 0.007716 0.001200 NO Predicted change in Energy=-2.212336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027522 -0.032075 0.007600 2 6 0 0.002840 -0.003090 1.542219 3 6 0 1.464214 0.028808 2.007832 4 6 0 2.265856 -1.150241 1.454874 5 6 0 2.225701 -1.176553 -0.065540 6 6 0 0.786113 -1.199897 -0.555788 7 1 0 0.328568 -2.146180 -0.237438 8 1 0 0.775081 -1.189667 -1.647780 9 8 0 2.985032 -2.249712 -0.599895 10 1 0 2.595562 -3.075271 -0.294383 11 1 0 2.715609 -0.274345 -0.446965 12 1 0 1.842485 -2.091080 1.830991 13 1 0 3.304517 -1.107012 1.789042 14 1 0 1.527813 0.029709 3.097100 15 1 0 1.930371 0.958699 1.663492 16 6 0 -0.874796 1.114226 2.173729 17 6 0 -2.289667 1.067854 1.583161 18 1 0 -2.309320 1.400443 0.544644 19 1 0 -2.701267 0.055227 1.626398 20 1 0 -2.953723 1.724146 2.150352 21 6 0 -0.993654 0.881568 3.685448 22 1 0 -0.029876 0.960024 4.190070 23 1 0 -1.655695 1.628549 4.129450 24 1 0 -1.411762 -0.106046 3.896868 25 6 0 -0.290960 2.511607 1.936842 26 1 0 -0.140686 2.712255 0.873871 27 1 0 -0.978294 3.269358 2.320940 28 1 0 0.663162 2.644161 2.449610 29 1 0 -0.429374 -0.954964 1.885618 30 1 0 -1.052055 -0.110859 -0.356901 31 1 0 0.379085 0.907110 -0.384477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535193 0.000000 3 C 2.495979 1.534089 0.000000 4 C 2.933339 2.538667 1.529231 0.000000 5 C 2.528278 2.983792 2.516272 1.521171 0.000000 6 C 1.530757 2.539193 2.922616 2.496971 1.520954 7 H 2.157842 2.804659 3.325883 2.758423 2.137484 8 H 2.173585 3.490045 3.914471 3.442444 2.146614 9 O 3.789782 4.304583 3.782166 2.438878 1.419081 10 H 4.028995 4.419685 4.026841 2.621897 1.947896 11 H 2.791073 3.374841 2.771988 2.141603 1.095205 12 H 3.325836 2.797747 2.160622 1.098128 2.140104 13 H 3.928296 3.490078 2.173630 1.091950 2.146662 14 H 3.459464 2.178136 1.091123 2.152649 3.456068 15 H 2.748991 2.157573 1.095705 2.145623 2.763344 16 C 2.593067 1.554813 2.583917 3.938053 4.458147 17 C 2.968087 2.530649 3.918111 5.068452 5.305104 18 H 2.747204 2.882906 4.273391 5.316648 5.251633 19 H 3.126827 2.706045 4.182993 5.114185 5.353032 20 H 4.029684 3.477705 4.734201 5.999150 6.336455 21 C 3.910847 2.523698 3.095597 4.441635 5.354440 22 H 4.298526 2.817761 2.803861 4.147880 5.269042 23 H 4.732681 3.479475 4.098082 5.500327 6.366457 24 H 4.128922 2.748830 3.443528 4.536359 5.484323 25 C 3.203387 2.562371 3.041376 4.492074 4.893428 26 H 2.880031 2.800069 3.326028 4.587797 4.648129 27 H 4.141856 3.503990 4.070019 5.550445 5.977206 28 H 3.688184 2.875295 2.770727 4.237407 4.833773 29 H 2.130765 1.100362 2.137387 2.736410 3.302354 30 H 1.090292 2.175103 3.455876 3.920634 3.458941 31 H 1.095957 2.163835 2.769849 3.343024 2.802385 6 7 8 9 10 6 C 0.000000 7 H 1.098246 0.000000 8 H 1.092096 1.761634 0.000000 9 O 2.437068 2.683076 2.665641 0.000000 10 H 2.619057 2.450656 2.949803 0.962586 0.000000 11 H 2.142766 3.040664 2.458744 1.999513 2.807647 12 H 2.758050 2.563861 3.748832 2.690685 2.460279 13 H 3.442269 3.747368 4.268094 2.667369 2.952512 14 H 3.925002 4.158344 4.956548 4.581159 4.720503 15 H 3.300616 3.977383 4.112747 4.065603 4.533064 16 C 3.945130 4.229901 4.757515 5.823002 5.973847 17 C 4.379296 4.527665 4.992802 6.602609 6.675038 18 H 4.189801 4.488723 4.585731 6.531751 6.692821 19 H 4.301058 4.183298 4.935079 6.527107 6.445605 20 H 5.464394 5.608422 6.067957 7.656646 7.733414 21 C 5.048580 5.128798 5.988470 6.633177 6.661690 22 H 5.277715 5.420315 6.272928 6.506600 6.579274 23 H 5.992829 6.103736 6.872220 7.677497 7.731068 24 H 5.084615 4.927817 6.058022 6.644394 6.514716 25 C 4.598756 5.177478 5.261690 6.311681 6.672599 26 H 4.267062 5.005955 4.735224 6.046752 6.507482 27 H 5.600263 6.130353 6.221573 7.395902 7.737356 28 H 4.881017 5.502686 5.612430 6.216153 6.631408 29 H 2.738223 2.549674 3.740414 4.417275 4.289329 30 H 2.145792 2.462299 2.483671 4.575129 4.700718 31 H 2.152789 3.057245 2.479762 4.099133 4.558536 11 12 13 14 15 11 H 0.000000 12 H 3.041703 0.000000 13 H 2.457616 1.762864 0.000000 14 H 3.750160 2.489939 2.481899 0.000000 15 H 2.567299 3.055639 2.484190 1.755080 0.000000 16 C 4.656950 4.216050 4.748531 2.793085 2.855432 17 C 5.565582 5.207204 6.005608 4.235908 4.222214 18 H 5.388703 5.575205 6.273040 4.808070 4.407033 19 H 5.809475 5.029332 6.119371 4.477582 4.719079 20 H 6.548386 6.136901 6.878341 4.883812 4.967627 21 C 5.672003 4.507698 5.101479 2.725733 3.555866 22 H 5.528422 4.287217 4.599538 2.118128 3.197838 23 H 6.608546 5.599627 6.128989 3.709011 4.403354 24 H 5.994364 4.335704 5.261953 3.049453 4.158305 25 C 4.741679 5.074201 5.103303 3.288457 2.724070 26 H 4.338526 5.284040 5.224343 3.862990 2.826259 27 H 5.819282 6.077100 6.146381 4.168732 3.772495 28 H 4.595690 4.918944 4.635127 2.828821 2.250463 29 H 3.974306 2.540687 3.738234 2.503568 3.046284 30 H 3.772285 4.133583 4.957531 4.313421 3.757766 31 H 2.618986 4.004870 4.164016 3.769720 2.569694 16 17 18 19 20 16 C 0.000000 17 C 1.533878 0.000000 18 H 2.189452 1.090651 0.000000 19 H 2.181066 1.093937 1.770147 0.000000 20 H 2.166676 1.092426 1.760210 1.767357 0.000000 21 C 1.534129 2.476684 3.444541 2.799727 2.628370 22 H 2.191643 3.451704 4.321918 3.811484 3.645987 23 H 2.167758 2.683260 3.651040 3.135894 2.368722 24 H 2.178670 2.738977 3.783190 2.616078 2.962695 25 C 1.532857 2.490852 2.691966 3.455395 2.784958 26 H 2.186834 2.797368 2.555820 3.765988 3.243292 27 H 2.162631 2.666577 2.901672 3.712366 2.513782 28 H 2.186807 3.457554 3.743178 4.324308 3.744041 29 H 2.136108 2.764772 3.298538 2.499836 3.690536 30 H 2.817152 2.585516 2.162761 2.584756 3.642788 31 H 2.856490 3.319590 2.886896 3.775963 4.266206 21 22 23 24 25 21 C 0.000000 22 H 1.090719 0.000000 23 H 1.092436 1.758946 0.000000 24 H 1.093112 1.769769 1.767036 0.000000 25 C 2.491672 2.748201 2.729436 3.456877 0.000000 26 H 3.461782 3.752302 3.750796 4.323998 1.092131 27 H 2.750211 3.118681 2.534134 3.750306 1.092770 28 H 2.716444 2.519091 3.038162 3.736777 1.091261 29 H 2.632614 3.022794 3.634995 2.393925 3.469711 30 H 4.162801 4.781902 4.849460 4.268953 3.566210 31 H 4.295272 4.593096 5.003633 4.750108 2.900326 26 27 28 29 30 26 H 0.000000 27 H 1.762374 0.000000 28 H 1.770244 1.761194 0.000000 29 H 3.815163 4.282023 3.803344 0.000000 30 H 3.211754 4.313020 4.290526 2.475709 0.000000 31 H 2.261006 3.839528 3.336180 3.045367 1.756469 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271905 1.255836 0.195384 2 6 0 -0.455622 0.006124 -0.320117 3 6 0 0.271394 -1.240136 0.201145 4 6 0 1.747874 -1.248573 -0.196953 5 6 0 2.460606 -0.004470 0.311166 6 6 0 1.754791 1.248357 -0.184364 7 1 0 1.848168 1.287231 -1.277943 8 1 0 2.261614 2.130618 0.212398 9 8 0 3.838923 -0.004951 -0.026521 10 1 0 3.913581 0.000893 -0.986190 11 1 0 2.444203 -0.011075 1.406229 12 1 0 1.833207 -1.276551 -1.291403 13 1 0 2.251152 -2.137400 0.189121 14 1 0 -0.205784 -2.151830 -0.161713 15 1 0 0.205583 -1.262934 1.294634 16 6 0 -1.984072 -0.001716 -0.035116 17 6 0 -2.612421 1.317346 -0.502058 18 1 0 -2.323389 2.154640 0.134275 19 1 0 -2.319208 1.550961 -1.529749 20 1 0 -3.701985 1.243969 -0.472756 21 6 0 -2.647986 -1.138155 -0.823326 22 1 0 -2.295839 -2.119809 -0.503926 23 1 0 -3.730051 -1.115953 -0.674808 24 1 0 -2.453655 -1.036119 -1.894176 25 6 0 -2.293804 -0.191397 1.454091 26 1 0 -1.804276 0.567063 2.068787 27 1 0 -3.370317 -0.106293 1.621496 28 1 0 -1.983247 -1.175034 1.810270 29 1 0 -0.354172 0.009914 -1.415786 30 1 0 -0.186993 2.161359 -0.202332 31 1 0 0.184034 1.306657 1.286630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578706 0.6020330 0.5471115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5232645486 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.64D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002615 -0.000003 0.000098 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -468.266594036 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173598 -0.000243425 0.000214871 2 6 -0.000265370 0.000016525 -0.000211966 3 6 0.000260892 0.000123827 0.000183721 4 6 -0.000063993 -0.000030920 -0.000036158 5 6 0.000010756 0.000000045 0.000002264 6 6 -0.000075847 0.000097861 -0.000048858 7 1 -0.000011958 -0.000019971 0.000035295 8 1 0.000028843 -0.000009340 0.000022358 9 8 0.000002298 0.000022668 -0.000005213 10 1 -0.000012107 -0.000014689 0.000003130 11 1 0.000007836 0.000014214 0.000008660 12 1 0.000032509 0.000010065 0.000020613 13 1 0.000043517 -0.000012419 0.000009058 14 1 -0.000040642 0.000002236 -0.000041093 15 1 -0.000045551 -0.000020286 -0.000051220 16 6 0.000007384 -0.000019380 -0.000068820 17 6 -0.000068222 -0.000033421 0.000204564 18 1 0.000025173 0.000015737 -0.000109550 19 1 0.000004860 0.000003809 -0.000025246 20 1 0.000039139 -0.000020382 -0.000017955 21 6 0.000173972 0.000090360 -0.000012549 22 1 -0.000059777 -0.000016066 0.000007304 23 1 -0.000043716 0.000016981 0.000032700 24 1 -0.000040908 -0.000082495 0.000022397 25 6 -0.000110735 -0.000054939 -0.000040941 26 1 0.000036025 0.000029090 -0.000041300 27 1 -0.000015708 0.000011850 0.000005264 28 1 0.000081558 -0.000006549 0.000016472 29 1 0.000036158 -0.000013114 0.000029206 30 1 -0.000070717 0.000030382 -0.000056641 31 1 -0.000039267 0.000111748 -0.000050366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265370 RMS 0.000079563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176308 RMS 0.000031544 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.21D-07 DEPred=-2.21D-06 R= 1.00D-01 Trust test= 1.00D-01 RLast= 5.01D-02 DXMaxT set to 1.50D-01 ITU= -1 0 1 1 0 Eigenvalues --- 0.00057 0.00284 0.00314 0.00378 0.00543 Eigenvalues --- 0.00583 0.00725 0.01430 0.01810 0.02002 Eigenvalues --- 0.03496 0.03742 0.03961 0.04234 0.04431 Eigenvalues --- 0.04583 0.04812 0.04892 0.04932 0.05056 Eigenvalues --- 0.05288 0.05359 0.05388 0.05427 0.05561 Eigenvalues --- 0.05575 0.05609 0.05728 0.05766 0.06151 Eigenvalues --- 0.06285 0.07660 0.08128 0.08211 0.08224 Eigenvalues --- 0.08454 0.08742 0.09191 0.12126 0.13497 Eigenvalues --- 0.14391 0.14738 0.15869 0.15922 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.16097 0.16272 0.16805 0.18982 Eigenvalues --- 0.20828 0.27543 0.27809 0.28040 0.28252 Eigenvalues --- 0.28941 0.29077 0.29420 0.29603 0.29826 Eigenvalues --- 0.30411 0.33586 0.33826 0.33857 0.33882 Eigenvalues --- 0.34084 0.34171 0.34263 0.34333 0.34374 Eigenvalues --- 0.34388 0.34452 0.34487 0.34515 0.34539 Eigenvalues --- 0.34599 0.34683 0.34874 0.34895 0.37149 Eigenvalues --- 0.42617 0.54853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.45688256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57426 -0.39080 -0.31913 0.12048 0.01519 Iteration 1 RMS(Cart)= 0.00697270 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90109 -0.00012 -0.00006 -0.00037 -0.00043 2.90066 R2 2.89271 -0.00010 0.00002 -0.00027 -0.00025 2.89246 R3 2.06035 0.00008 0.00024 0.00004 0.00028 2.06063 R4 2.07106 0.00010 0.00046 -0.00003 0.00044 2.07149 R5 2.89901 0.00018 0.00010 0.00051 0.00061 2.89962 R6 2.93817 -0.00007 0.00016 -0.00031 -0.00016 2.93801 R7 2.07938 0.00001 0.00008 -0.00007 0.00001 2.07939 R8 2.88983 0.00003 0.00010 -0.00014 -0.00004 2.88979 R9 2.06192 -0.00004 0.00011 -0.00015 -0.00004 2.06189 R10 2.07058 -0.00003 -0.00007 -0.00004 -0.00012 2.07047 R11 2.87460 0.00001 0.00014 -0.00002 0.00011 2.87471 R12 2.07516 -0.00001 0.00001 -0.00005 -0.00004 2.07512 R13 2.06349 0.00004 0.00011 0.00002 0.00013 2.06362 R14 2.87419 0.00002 0.00001 0.00006 0.00008 2.87426 R15 2.68167 -0.00001 0.00004 -0.00007 -0.00003 2.68164 R16 2.06964 0.00001 0.00006 -0.00002 0.00004 2.06968 R17 2.07538 0.00003 0.00014 -0.00001 0.00012 2.07551 R18 2.06376 -0.00002 -0.00001 -0.00004 -0.00006 2.06371 R19 1.81902 0.00002 0.00007 -0.00001 0.00005 1.81908 R20 2.89861 -0.00002 -0.00003 -0.00025 -0.00028 2.89833 R21 2.89908 0.00005 -0.00003 0.00019 0.00016 2.89925 R22 2.89668 -0.00001 0.00007 -0.00003 0.00004 2.89672 R23 2.06103 0.00011 0.00071 -0.00027 0.00044 2.06147 R24 2.06724 -0.00001 0.00003 -0.00003 0.00000 2.06724 R25 2.06439 -0.00004 -0.00006 -0.00010 -0.00016 2.06422 R26 2.06116 -0.00005 -0.00021 0.00003 -0.00018 2.06098 R27 2.06440 0.00005 0.00023 -0.00002 0.00021 2.06461 R28 2.06568 0.00010 0.00042 -0.00011 0.00030 2.06599 R29 2.06383 0.00005 0.00033 -0.00005 0.00027 2.06410 R30 2.06504 0.00002 0.00019 -0.00013 0.00006 2.06510 R31 2.06218 0.00009 0.00041 -0.00015 0.00026 2.06244 A1 1.95174 0.00003 0.00009 0.00010 0.00019 1.95193 A2 1.93279 0.00001 -0.00022 0.00021 -0.00001 1.93277 A3 1.91144 -0.00002 0.00017 -0.00014 0.00004 1.91148 A4 1.89789 -0.00001 -0.00035 0.00004 -0.00031 1.89758 A5 1.90171 0.00002 0.00061 0.00029 0.00090 1.90261 A6 1.86602 -0.00003 -0.00031 -0.00052 -0.00083 1.86519 A7 1.89930 0.00001 -0.00022 -0.00007 -0.00030 1.89901 A8 1.99152 0.00002 0.00030 0.00003 0.00033 1.99185 A9 1.86279 0.00001 -0.00014 0.00029 0.00015 1.86294 A10 1.98176 -0.00005 -0.00056 -0.00033 -0.00089 1.98087 A11 1.87281 0.00000 0.00033 -0.00006 0.00026 1.87307 A12 1.84749 0.00002 0.00035 0.00018 0.00053 1.84802 A13 1.95367 -0.00005 -0.00025 -0.00025 -0.00050 1.95317 A14 1.93750 0.00000 0.00032 -0.00010 0.00022 1.93771 A15 1.90449 -0.00002 -0.00060 -0.00015 -0.00074 1.90375 A16 1.90822 0.00003 0.00072 0.00025 0.00097 1.90920 A17 1.89407 0.00003 -0.00025 -0.00006 -0.00031 1.89377 A18 1.86317 0.00001 0.00005 0.00033 0.00038 1.86355 A19 1.94004 -0.00003 -0.00058 -0.00036 -0.00094 1.93910 A20 1.91200 0.00001 0.00047 -0.00002 0.00045 1.91244 A21 1.93633 0.00002 0.00002 0.00020 0.00022 1.93655 A22 1.89372 0.00002 0.00023 0.00031 0.00054 1.89426 A23 1.90887 0.00000 -0.00005 -0.00004 -0.00009 1.90878 A24 1.87112 -0.00002 -0.00006 -0.00008 -0.00014 1.87098 A25 1.92561 0.00002 0.00007 0.00019 0.00025 1.92587 A26 1.95554 0.00001 0.00025 -0.00008 0.00017 1.95571 A27 1.89868 -0.00002 -0.00028 -0.00007 -0.00035 1.89833 A28 1.95355 -0.00003 -0.00018 -0.00013 -0.00031 1.95324 A29 1.90052 0.00001 0.00013 0.00006 0.00019 1.90070 A30 1.82603 0.00001 0.00000 0.00003 0.00003 1.82607 A31 1.95277 0.00002 0.00054 0.00023 0.00077 1.95354 A32 1.90627 -0.00002 -0.00041 -0.00020 -0.00061 1.90566 A33 1.93424 0.00001 0.00006 0.00015 0.00021 1.93445 A34 1.89032 -0.00001 -0.00019 -0.00015 -0.00033 1.88999 A35 1.90892 -0.00002 -0.00009 -0.00008 -0.00017 1.90875 A36 1.86890 0.00001 0.00005 0.00003 0.00008 1.86898 A37 1.88869 -0.00001 -0.00003 -0.00001 -0.00004 1.88865 A38 1.92044 0.00003 0.00063 -0.00005 0.00058 1.92102 A39 1.91238 0.00000 -0.00044 0.00010 -0.00034 1.91204 A40 1.95772 -0.00003 -0.00037 -0.00028 -0.00065 1.95707 A41 1.87899 -0.00002 0.00005 -0.00007 -0.00002 1.87898 A42 1.89588 0.00001 0.00027 -0.00010 0.00017 1.89605 A43 1.89657 0.00002 -0.00013 0.00042 0.00028 1.89685 A44 1.95413 -0.00005 -0.00048 -0.00019 -0.00067 1.95346 A45 1.93888 0.00003 0.00006 0.00025 0.00031 1.93919 A46 1.92053 -0.00001 0.00009 -0.00015 -0.00006 1.92047 A47 1.88929 0.00000 -0.00008 -0.00013 -0.00021 1.88908 A48 1.87573 0.00003 0.00044 -0.00005 0.00039 1.87612 A49 1.88270 0.00001 0.00000 0.00028 0.00028 1.88299 A50 1.95684 0.00006 0.00035 0.00022 0.00056 1.95740 A51 1.92170 0.00002 0.00000 0.00020 0.00020 1.92191 A52 1.93610 -0.00002 -0.00034 -0.00006 -0.00040 1.93570 A53 1.87368 -0.00002 -0.00012 0.00014 0.00002 1.87370 A54 1.88966 -0.00002 0.00012 -0.00019 -0.00006 1.88959 A55 1.88323 -0.00002 -0.00001 -0.00033 -0.00034 1.88289 A56 1.95013 0.00005 0.00020 0.00023 0.00042 1.95056 A57 1.91585 0.00000 0.00003 0.00018 0.00021 1.91606 A58 1.95103 -0.00003 -0.00028 -0.00012 -0.00040 1.95063 A59 1.87680 -0.00001 0.00014 0.00007 0.00021 1.87702 A60 1.89096 -0.00003 -0.00022 -0.00033 -0.00054 1.89041 A61 1.87606 0.00001 0.00015 -0.00004 0.00010 1.87617 D1 0.96723 0.00001 -0.00027 -0.00008 -0.00035 0.96688 D2 -3.08290 -0.00003 -0.00098 -0.00055 -0.00153 -3.08444 D3 -1.04871 0.00001 -0.00047 -0.00012 -0.00059 -1.04931 D4 3.08694 0.00003 -0.00081 0.00018 -0.00063 3.08631 D5 -0.96320 -0.00001 -0.00152 -0.00029 -0.00182 -0.96501 D6 1.07100 0.00002 -0.00101 0.00014 -0.00088 1.07012 D7 -1.14259 -0.00001 -0.00122 -0.00042 -0.00164 -1.14423 D8 1.09046 -0.00006 -0.00192 -0.00090 -0.00282 1.08764 D9 3.12465 -0.00002 -0.00142 -0.00046 -0.00188 3.12277 D10 -0.98003 0.00001 0.00121 0.00068 0.00189 -0.97814 D11 1.11269 0.00000 0.00105 0.00051 0.00156 1.11425 D12 -3.11562 0.00002 0.00090 0.00051 0.00141 -3.11421 D13 -3.11976 -0.00002 0.00167 0.00033 0.00200 -3.11776 D14 -1.02703 -0.00002 0.00151 0.00016 0.00167 -1.02537 D15 1.02784 -0.00001 0.00136 0.00016 0.00152 1.02936 D16 1.13544 0.00001 0.00190 0.00077 0.00267 1.13811 D17 -3.05502 0.00001 0.00174 0.00060 0.00234 -3.05269 D18 -1.00015 0.00002 0.00159 0.00060 0.00219 -0.99796 D19 -0.98395 -0.00002 -0.00132 -0.00072 -0.00204 -0.98599 D20 -3.12163 -0.00001 -0.00230 -0.00080 -0.00310 -3.12473 D21 1.11285 -0.00002 -0.00219 -0.00105 -0.00323 1.10962 D22 3.06069 -0.00001 -0.00110 -0.00045 -0.00155 3.05914 D23 0.92301 -0.00001 -0.00208 -0.00053 -0.00261 0.92040 D24 -1.12569 -0.00002 -0.00197 -0.00078 -0.00275 -1.12844 D25 1.02551 0.00000 -0.00143 -0.00045 -0.00187 1.02364 D26 -1.11217 0.00000 -0.00241 -0.00053 -0.00293 -1.11510 D27 3.12231 -0.00001 -0.00229 -0.00077 -0.00307 3.11925 D28 0.88424 0.00001 -0.00798 -0.00161 -0.00959 0.87465 D29 2.94694 0.00001 -0.00780 -0.00167 -0.00947 2.93747 D30 -1.22835 0.00001 -0.00851 -0.00126 -0.00977 -1.23812 D31 3.07442 0.00000 -0.00852 -0.00196 -0.01048 3.06394 D32 -1.14606 -0.00001 -0.00834 -0.00202 -0.01036 -1.15642 D33 0.96183 0.00000 -0.00905 -0.00161 -0.01066 0.95117 D34 -1.15881 -0.00002 -0.00820 -0.00211 -0.01030 -1.16911 D35 0.90390 -0.00003 -0.00802 -0.00216 -0.01018 0.89371 D36 3.01179 -0.00002 -0.00873 -0.00175 -0.01048 3.00131 D37 1.00508 0.00000 0.00153 0.00071 0.00224 1.00732 D38 -1.08759 -0.00001 0.00131 0.00056 0.00187 -1.08572 D39 3.13320 -0.00001 0.00107 0.00056 0.00163 3.13483 D40 -3.12384 -0.00002 0.00228 0.00059 0.00287 -3.12097 D41 1.06667 -0.00003 0.00206 0.00044 0.00250 1.06918 D42 -0.99572 -0.00002 0.00183 0.00044 0.00226 -0.99346 D43 -1.09779 0.00003 0.00259 0.00108 0.00368 -1.09412 D44 3.09272 0.00002 0.00237 0.00094 0.00331 3.09603 D45 1.03032 0.00003 0.00214 0.00093 0.00307 1.03339 D46 -0.97165 -0.00001 -0.00031 -0.00017 -0.00048 -0.97213 D47 3.12235 0.00001 -0.00031 -0.00008 -0.00039 3.12196 D48 1.11209 0.00000 -0.00028 -0.00003 -0.00031 1.11178 D49 1.13185 -0.00001 0.00006 -0.00022 -0.00016 1.13169 D50 -1.05734 0.00001 0.00006 -0.00013 -0.00007 -1.05741 D51 -3.06760 0.00001 0.00008 -0.00008 0.00001 -3.06759 D52 -3.11566 -0.00002 0.00009 -0.00016 -0.00007 -3.11573 D53 0.97834 0.00000 0.00009 -0.00007 0.00002 0.97836 D54 -1.03192 0.00000 0.00012 -0.00002 0.00009 -1.03183 D55 0.96352 -0.00001 -0.00082 -0.00049 -0.00131 0.96221 D56 -1.13852 0.00000 -0.00052 -0.00029 -0.00081 -1.13934 D57 3.11350 0.00000 -0.00044 -0.00020 -0.00064 3.11287 D58 -3.12936 0.00000 -0.00057 -0.00055 -0.00113 -3.13048 D59 1.05179 0.00001 -0.00028 -0.00035 -0.00063 1.05116 D60 -0.97937 0.00001 -0.00019 -0.00026 -0.00045 -0.97982 D61 -1.11911 -0.00001 -0.00060 -0.00055 -0.00115 -1.12025 D62 3.06204 0.00001 -0.00031 -0.00035 -0.00065 3.06139 D63 1.03088 0.00001 -0.00022 -0.00026 -0.00047 1.03040 D64 1.08766 0.00001 0.00090 0.00058 0.00148 1.08913 D65 -1.08610 0.00000 0.00075 0.00050 0.00125 -1.08485 D66 -3.14141 0.00000 0.00069 0.00048 0.00117 -3.14024 D67 -1.23688 0.00001 -0.00058 -0.00016 -0.00073 -1.23762 D68 0.87773 -0.00001 -0.00098 -0.00028 -0.00126 0.87648 D69 2.96149 0.00002 -0.00088 0.00013 -0.00075 2.96074 D70 2.96311 0.00001 -0.00044 -0.00021 -0.00065 2.96247 D71 -1.20545 -0.00001 -0.00084 -0.00033 -0.00117 -1.20662 D72 0.87831 0.00002 -0.00074 0.00008 -0.00066 0.87764 D73 0.91238 -0.00001 -0.00045 -0.00061 -0.00106 0.91132 D74 3.02699 -0.00003 -0.00085 -0.00073 -0.00158 3.02541 D75 -1.17243 0.00000 -0.00075 -0.00032 -0.00108 -1.17351 D76 1.11363 -0.00003 -0.00425 -0.00138 -0.00563 1.10800 D77 -3.08479 0.00000 -0.00418 -0.00093 -0.00511 -3.08990 D78 -1.00138 -0.00003 -0.00441 -0.00125 -0.00566 -1.00704 D79 -3.08124 0.00000 -0.00371 -0.00142 -0.00513 -3.08637 D80 -0.99647 0.00002 -0.00364 -0.00097 -0.00461 -1.00108 D81 1.08694 0.00000 -0.00387 -0.00129 -0.00516 1.08178 D82 -1.03095 0.00001 -0.00344 -0.00136 -0.00480 -1.03575 D83 1.05382 0.00003 -0.00337 -0.00091 -0.00427 1.04954 D84 3.13723 0.00001 -0.00359 -0.00123 -0.00482 3.13240 D85 0.97787 0.00000 -0.00467 -0.00143 -0.00609 0.97177 D86 3.05836 0.00002 -0.00435 -0.00107 -0.00542 3.05294 D87 -1.14470 0.00002 -0.00432 -0.00108 -0.00541 -1.15010 D88 -1.14881 -0.00002 -0.00541 -0.00111 -0.00652 -1.15533 D89 0.93168 0.00000 -0.00509 -0.00076 -0.00584 0.92584 D90 3.01182 0.00000 -0.00507 -0.00077 -0.00583 3.00598 D91 3.09487 -0.00002 -0.00554 -0.00120 -0.00674 3.08813 D92 -1.10782 0.00001 -0.00523 -0.00084 -0.00607 -1.11389 D93 0.97231 0.00000 -0.00520 -0.00086 -0.00606 0.96625 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.028068 0.001800 NO RMS Displacement 0.006973 0.001200 NO Predicted change in Energy=-1.131321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031906 -0.037163 0.008934 2 6 0 0.003157 -0.003494 1.543127 3 6 0 1.466316 0.034475 2.003718 4 6 0 2.268506 -1.145465 1.453521 5 6 0 2.224640 -1.176206 -0.066767 6 6 0 0.783975 -1.203579 -0.553757 7 1 0 0.329410 -2.150300 -0.232233 8 1 0 0.770671 -1.195835 -1.645714 9 8 0 2.984441 -2.249497 -0.600145 10 1 0 2.596343 -3.074922 -0.292443 11 1 0 2.712185 -0.274155 -0.451633 12 1 0 1.847735 -2.085723 1.833924 13 1 0 3.308007 -1.099461 1.784922 14 1 0 1.533798 0.042008 3.092708 15 1 0 1.928510 0.963451 1.651845 16 6 0 -0.874587 1.113731 2.174439 17 6 0 -2.287524 1.072290 1.579271 18 1 0 -2.302473 1.408734 0.541674 19 1 0 -2.701375 0.060363 1.617022 20 1 0 -2.951963 1.727888 2.146649 21 6 0 -0.998853 0.876942 3.685169 22 1 0 -0.036120 0.946537 4.192874 23 1 0 -1.656950 1.626948 4.130204 24 1 0 -1.424810 -0.108489 3.891891 25 6 0 -0.286387 2.510231 1.943077 26 1 0 -0.125833 2.711182 0.881517 27 1 0 -0.975602 3.269189 2.321474 28 1 0 0.663609 2.640613 2.464280 29 1 0 -0.425133 -0.955567 1.890882 30 1 0 -1.057412 -0.120972 -0.352135 31 1 0 0.368982 0.902999 -0.387314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534963 0.000000 3 C 2.495789 1.534412 0.000000 4 C 2.933779 2.538490 1.529211 0.000000 5 C 2.528863 2.983622 2.515494 1.521231 0.000000 6 C 1.530624 2.539056 2.922165 2.497273 1.520995 7 H 2.157327 2.804838 3.326450 2.758903 2.137319 8 H 2.173594 3.489908 3.913559 3.442572 2.146506 9 O 3.789953 4.304207 3.781710 2.439055 1.419064 10 H 4.028213 4.419004 4.027116 2.622722 1.947874 11 H 2.792547 3.375079 2.770594 2.141411 1.095225 12 H 3.325693 2.796910 2.160914 1.098107 2.140538 13 H 3.929075 3.490221 2.173824 1.092019 2.146701 14 H 3.459387 2.178563 1.091105 2.153328 3.455950 15 H 2.746563 2.157264 1.095644 2.145334 2.760335 16 C 2.593084 1.554729 2.583363 3.937350 4.457805 17 C 2.963893 2.530976 3.917720 5.068694 5.303282 18 H 2.744068 2.883267 4.269653 5.315003 5.248512 19 H 3.117936 2.706295 4.185672 5.116686 5.350689 20 H 4.026408 3.477737 4.733842 5.999157 6.334840 21 C 3.909639 2.523398 3.100658 4.443649 5.355684 22 H 4.298027 2.815184 2.807414 4.146304 5.268929 23 H 4.732325 3.479550 4.100329 5.500919 6.367023 24 H 4.125848 2.750783 3.456044 4.545498 5.489032 25 C 3.208564 2.561759 3.033976 4.486787 4.892295 26 H 2.885069 2.797112 3.310443 4.575344 4.640663 27 H 4.143714 3.503463 4.065379 5.546779 5.975515 28 H 3.699047 2.876808 2.765577 4.234586 4.838505 29 H 2.130686 1.100367 2.137871 2.735514 3.301873 30 H 1.090439 2.175000 3.455924 3.920677 3.459309 31 H 1.096187 2.163830 2.770471 3.345604 2.805229 6 7 8 9 10 6 C 0.000000 7 H 1.098311 0.000000 8 H 1.092066 1.761716 0.000000 9 O 2.436831 2.682235 2.665370 0.000000 10 H 2.618183 2.448986 2.948794 0.962614 0.000000 11 H 2.142954 3.040669 2.458618 1.999539 2.807678 12 H 2.758765 2.564855 3.749647 2.691396 2.461781 13 H 3.442528 3.747695 4.268094 2.667550 2.953702 14 H 3.925612 4.160768 4.956538 4.581759 4.722658 15 H 3.297068 3.975212 4.108162 4.063186 4.531524 16 C 3.945100 4.230316 4.757577 5.822518 5.973079 17 C 4.377613 4.529346 4.989737 6.601343 6.674941 18 H 4.189310 4.493603 4.583957 6.529768 6.693080 19 H 4.296219 4.182395 4.927330 6.525318 6.445299 20 H 5.462868 5.609530 6.065326 7.655413 7.733036 21 C 5.047330 5.125867 5.987147 6.633639 6.660635 22 H 5.275042 5.413463 6.271346 6.504725 6.574197 23 H 5.992453 6.102793 6.871876 7.677599 7.730322 24 H 5.083477 4.924904 6.055372 6.648593 6.517518 25 C 4.601330 5.179935 5.266091 6.310412 6.670953 26 H 4.267683 5.008162 4.738713 6.039657 6.501340 27 H 5.600779 6.131504 6.222901 7.394166 7.735573 28 H 4.888850 5.507787 5.623331 6.220140 6.633425 29 H 2.738560 2.550360 3.741014 4.416408 4.288110 30 H 2.145553 2.460858 2.484062 4.574789 4.698862 31 H 2.153507 3.057490 2.479925 4.101725 4.560042 11 12 13 14 15 11 H 0.000000 12 H 3.041845 0.000000 13 H 2.457298 1.762813 0.000000 14 H 3.748454 2.492054 2.482151 0.000000 15 H 2.563285 3.055673 2.485222 1.755261 0.000000 16 C 4.656975 4.214676 4.748057 2.791439 2.855353 17 C 5.561886 5.209440 6.005728 4.237273 4.218063 18 H 5.381967 5.577219 6.270104 4.805486 4.396814 19 H 5.804986 5.034593 6.122586 4.484940 4.717268 20 H 6.545366 6.138283 6.878370 4.884596 4.964696 21 C 5.675382 4.506390 5.105502 2.731748 3.565297 22 H 5.533056 4.278803 4.600818 2.119713 3.211991 23 H 6.610353 5.598182 6.130616 3.710702 4.408856 24 H 6.000698 4.342146 5.274552 3.068339 4.172723 25 C 4.741189 5.068450 5.096525 3.275188 2.717189 26 H 4.329420 5.273741 5.208493 3.842946 2.805048 27 H 5.817661 6.073221 6.141848 4.160119 3.768116 28 H 4.603812 4.913019 4.630608 2.811566 2.252310 29 H 3.974225 2.538981 3.737414 2.505385 3.046211 30 H 3.774020 4.132672 4.957957 4.313685 3.756013 31 H 2.623057 4.006627 4.167292 3.769437 2.567868 16 17 18 19 20 16 C 0.000000 17 C 1.533731 0.000000 18 H 2.189020 1.090883 0.000000 19 H 2.181159 1.093936 1.770198 0.000000 20 H 2.166437 1.092339 1.760580 1.767467 0.000000 21 C 1.534215 2.476619 3.444386 2.800468 2.627888 22 H 2.192044 3.451891 4.322181 3.811024 3.646873 23 H 2.168063 2.685615 3.652652 3.140239 2.371020 24 H 2.178579 2.736188 3.781034 2.614032 2.958098 25 C 1.532879 2.490898 2.691064 3.455479 2.785462 26 H 2.187265 2.801024 2.559224 3.768452 3.248759 27 H 2.162828 2.664277 2.896476 3.710946 2.512405 28 H 2.186647 3.457175 3.743205 4.324194 3.742501 29 H 2.136448 2.770886 3.306764 2.507667 3.694755 30 H 2.818066 2.582127 2.165427 2.571590 3.640265 31 H 2.855425 3.309553 2.873232 3.762245 4.257944 21 22 23 24 25 21 C 0.000000 22 H 1.090624 0.000000 23 H 1.092546 1.758970 0.000000 24 H 1.093273 1.769783 1.767038 0.000000 25 C 2.492012 2.751246 2.728031 3.457105 0.000000 26 H 3.462234 3.753279 3.751513 4.324377 1.092276 27 H 2.753734 3.127215 2.536276 3.751894 1.092803 28 H 2.713832 2.519435 3.031141 3.735924 1.091396 29 H 2.628062 3.011395 3.633362 2.391847 3.468966 30 H 4.159217 4.779092 4.848302 4.259917 3.575711 31 H 4.296134 4.598274 5.003646 4.748936 2.905757 26 27 28 29 30 26 H 0.000000 27 H 1.762656 0.000000 28 H 1.770123 1.761395 0.000000 29 H 3.814898 4.282171 3.800876 0.000000 30 H 3.226582 4.318342 4.303540 2.475369 0.000000 31 H 2.263692 3.839830 3.352267 3.045498 1.756233 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271744 1.256440 0.194849 2 6 0 -0.455610 0.006835 -0.320472 3 6 0 0.271219 -1.239338 0.202206 4 6 0 1.747191 -1.248763 -0.197675 5 6 0 2.460398 -0.005088 0.311001 6 6 0 1.754902 1.248457 -0.183292 7 1 0 1.848808 1.288281 -1.276856 8 1 0 2.261952 2.130049 0.214581 9 8 0 3.838576 -0.005368 -0.027182 10 1 0 3.912852 0.002521 -0.986894 11 1 0 2.444354 -0.012813 1.406081 12 1 0 1.831664 -1.276471 -1.292177 13 1 0 2.250564 -2.137945 0.187652 14 1 0 -0.207405 -2.151415 -0.157716 15 1 0 0.207094 -1.258982 1.295796 16 6 0 -1.983936 -0.001744 -0.035290 17 6 0 -2.611391 1.322124 -0.489167 18 1 0 -2.321576 2.152596 0.156085 19 1 0 -2.317577 1.566349 -1.514215 20 1 0 -3.700912 1.248998 -0.460832 21 6 0 -2.649013 -1.130038 -0.834315 22 1 0 -2.294110 -2.114929 -0.528545 23 1 0 -3.730680 -1.111531 -0.681630 24 1 0 -2.459065 -1.014471 -1.904740 25 6 0 -2.292691 -0.205557 1.452275 26 1 0 -1.796893 0.542492 2.074912 27 1 0 -3.368377 -0.115316 1.622494 28 1 0 -1.987830 -1.195210 1.796935 29 1 0 -0.353716 0.010066 -1.416106 30 1 0 -0.186349 2.161969 -0.204183 31 1 0 0.181718 1.308743 1.286080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577624 0.6021538 0.5472184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5523515018 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.62D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002390 -0.000060 0.000083 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -468.266592231 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045258 -0.000045004 0.000042017 2 6 -0.000091234 0.000012867 -0.000067112 3 6 0.000093573 0.000003561 0.000048874 4 6 -0.000001265 0.000014395 -0.000012698 5 6 0.000013063 -0.000006626 0.000012453 6 6 -0.000036643 0.000023521 0.000006297 7 1 0.000009352 -0.000007253 0.000005734 8 1 0.000008295 -0.000010140 0.000008432 9 8 0.000004839 -0.000005285 0.000003173 10 1 0.000005152 0.000008837 -0.000003361 11 1 -0.000004419 0.000000869 0.000000599 12 1 0.000010371 0.000013710 0.000005272 13 1 0.000008256 -0.000001344 -0.000011392 14 1 -0.000023622 0.000010020 -0.000018226 15 1 -0.000016337 0.000001431 -0.000010373 16 6 0.000035356 -0.000008145 0.000000011 17 6 -0.000028394 -0.000013040 0.000001030 18 1 -0.000008058 -0.000014849 0.000029179 19 1 0.000000323 0.000001486 -0.000003330 20 1 -0.000004025 0.000000319 -0.000006458 21 6 -0.000010450 0.000033302 -0.000023983 22 1 0.000011670 -0.000014569 0.000008724 23 1 -0.000002114 -0.000009927 -0.000004439 24 1 0.000012732 0.000016646 -0.000001953 25 6 -0.000038427 0.000006568 0.000001922 26 1 -0.000008663 -0.000004762 0.000011490 27 1 0.000004455 -0.000004805 -0.000010087 28 1 -0.000005217 -0.000000784 -0.000014611 29 1 0.000032066 0.000003638 0.000016893 30 1 0.000004263 0.000005363 -0.000011635 31 1 -0.000020157 -0.000010000 -0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093573 RMS 0.000022147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057398 RMS 0.000009514 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.80D-06 DEPred=-1.13D-06 R=-1.60D+00 Trust test=-1.60D+00 RLast= 4.12D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 0 1 1 0 Eigenvalues --- 0.00052 0.00285 0.00314 0.00378 0.00547 Eigenvalues --- 0.00582 0.00725 0.01423 0.01833 0.02005 Eigenvalues --- 0.03507 0.03743 0.03895 0.04232 0.04338 Eigenvalues --- 0.04548 0.04704 0.04890 0.04929 0.05078 Eigenvalues --- 0.05316 0.05376 0.05383 0.05437 0.05548 Eigenvalues --- 0.05565 0.05603 0.05624 0.05743 0.06151 Eigenvalues --- 0.06290 0.07602 0.08118 0.08212 0.08230 Eigenvalues --- 0.08412 0.08635 0.09097 0.12075 0.13491 Eigenvalues --- 0.14297 0.14763 0.15699 0.15894 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16097 0.16127 0.16280 0.16965 0.18866 Eigenvalues --- 0.20831 0.26047 0.27801 0.27973 0.28285 Eigenvalues --- 0.28946 0.29162 0.29375 0.29599 0.29680 Eigenvalues --- 0.30461 0.33575 0.33826 0.33853 0.33880 Eigenvalues --- 0.34071 0.34171 0.34214 0.34322 0.34374 Eigenvalues --- 0.34398 0.34450 0.34465 0.34524 0.34548 Eigenvalues --- 0.34605 0.34690 0.34887 0.34912 0.40417 Eigenvalues --- 0.42658 0.54919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.06654496D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02809 0.03983 -0.07073 -0.02710 0.02992 Iteration 1 RMS(Cart)= 0.00082422 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90066 -0.00003 -0.00006 -0.00008 -0.00014 2.90052 R2 2.89246 -0.00003 -0.00003 -0.00007 -0.00010 2.89236 R3 2.06063 0.00000 0.00005 -0.00002 0.00003 2.06066 R4 2.07149 -0.00001 0.00008 -0.00005 0.00002 2.07152 R5 2.89962 0.00006 0.00007 0.00019 0.00026 2.89988 R6 2.93801 0.00001 0.00000 0.00005 0.00005 2.93806 R7 2.07939 -0.00001 0.00001 -0.00003 -0.00002 2.07937 R8 2.88979 0.00001 0.00004 -0.00002 0.00002 2.88981 R9 2.06189 -0.00002 0.00000 -0.00005 -0.00005 2.06184 R10 2.07047 -0.00001 -0.00002 -0.00001 -0.00003 2.07043 R11 2.87471 -0.00002 0.00001 -0.00001 0.00000 2.87471 R12 2.07512 -0.00001 0.00000 -0.00001 -0.00002 2.07511 R13 2.06362 0.00000 0.00002 -0.00001 0.00001 2.06363 R14 2.87426 0.00000 0.00001 0.00002 0.00002 2.87429 R15 2.68164 0.00000 0.00000 0.00001 0.00001 2.68165 R16 2.06968 0.00000 0.00001 -0.00001 0.00000 2.06967 R17 2.07551 0.00000 0.00002 -0.00001 0.00001 2.07552 R18 2.06371 -0.00001 -0.00001 -0.00001 -0.00002 2.06369 R19 1.81908 -0.00001 0.00001 -0.00001 -0.00001 1.81907 R20 2.89833 0.00002 0.00000 0.00006 0.00005 2.89839 R21 2.89925 -0.00002 0.00001 -0.00007 -0.00006 2.89918 R22 2.89672 -0.00001 0.00000 -0.00002 -0.00003 2.89670 R23 2.06147 -0.00003 0.00010 -0.00011 -0.00001 2.06146 R24 2.06724 -0.00001 0.00000 -0.00001 -0.00002 2.06722 R25 2.06422 0.00000 -0.00002 0.00001 -0.00001 2.06421 R26 2.06098 0.00001 -0.00004 0.00005 0.00001 2.06099 R27 2.06461 -0.00001 0.00004 -0.00004 0.00000 2.06461 R28 2.06599 -0.00002 0.00007 -0.00008 -0.00001 2.06598 R29 2.06410 -0.00002 0.00004 -0.00004 -0.00001 2.06410 R30 2.06510 -0.00001 0.00003 -0.00005 -0.00002 2.06508 R31 2.06244 0.00000 0.00006 -0.00003 0.00003 2.06247 A1 1.95193 0.00001 0.00003 0.00000 0.00003 1.95196 A2 1.93277 0.00000 -0.00002 0.00013 0.00011 1.93288 A3 1.91148 0.00000 0.00002 -0.00002 0.00000 1.91148 A4 1.89758 -0.00001 -0.00002 -0.00002 -0.00004 1.89754 A5 1.90261 0.00000 0.00009 0.00003 0.00012 1.90273 A6 1.86519 -0.00001 -0.00010 -0.00012 -0.00022 1.86497 A7 1.89901 -0.00001 -0.00003 -0.00006 -0.00009 1.89892 A8 1.99185 0.00002 0.00004 0.00024 0.00029 1.99213 A9 1.86294 0.00000 0.00003 0.00005 0.00008 1.86302 A10 1.98087 -0.00001 -0.00006 -0.00004 -0.00010 1.98077 A11 1.87307 -0.00001 -0.00002 -0.00021 -0.00024 1.87284 A12 1.84802 0.00000 0.00005 -0.00001 0.00004 1.84806 A13 1.95317 -0.00001 -0.00006 -0.00004 -0.00010 1.95307 A14 1.93771 -0.00001 0.00000 -0.00012 -0.00013 1.93759 A15 1.90375 -0.00001 -0.00008 -0.00005 -0.00013 1.90361 A16 1.90920 0.00001 0.00011 0.00012 0.00022 1.90942 A17 1.89377 0.00001 -0.00002 0.00005 0.00003 1.89380 A18 1.86355 0.00000 0.00007 0.00005 0.00012 1.86367 A19 1.93910 0.00000 -0.00005 -0.00003 -0.00008 1.93902 A20 1.91244 0.00000 0.00005 -0.00004 0.00000 1.91245 A21 1.93655 0.00001 0.00002 0.00011 0.00013 1.93668 A22 1.89426 0.00000 0.00004 0.00003 0.00007 1.89433 A23 1.90878 -0.00001 -0.00002 -0.00005 -0.00007 1.90871 A24 1.87098 0.00000 -0.00003 -0.00002 -0.00005 1.87093 A25 1.92587 0.00000 0.00002 0.00004 0.00006 1.92593 A26 1.95571 0.00001 0.00004 0.00003 0.00007 1.95578 A27 1.89833 -0.00001 -0.00005 -0.00003 -0.00008 1.89824 A28 1.95324 -0.00001 -0.00003 -0.00002 -0.00005 1.95319 A29 1.90070 0.00000 0.00002 -0.00003 -0.00001 1.90070 A30 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 A31 1.95354 0.00001 0.00005 0.00005 0.00010 1.95364 A32 1.90566 0.00000 -0.00005 0.00003 -0.00002 1.90564 A33 1.93445 0.00000 0.00003 0.00005 0.00008 1.93452 A34 1.88999 0.00000 -0.00002 -0.00005 -0.00008 1.88991 A35 1.90875 -0.00001 -0.00003 -0.00006 -0.00009 1.90866 A36 1.86898 0.00000 0.00002 -0.00002 0.00000 1.86898 A37 1.88865 0.00000 -0.00001 0.00002 0.00000 1.88866 A38 1.92102 0.00002 0.00008 0.00016 0.00024 1.92126 A39 1.91204 -0.00001 -0.00005 -0.00008 -0.00013 1.91191 A40 1.95707 0.00000 -0.00003 0.00007 0.00004 1.95711 A41 1.87898 -0.00001 0.00000 -0.00013 -0.00013 1.87885 A42 1.89605 -0.00001 0.00002 -0.00002 0.00000 1.89605 A43 1.89685 0.00000 -0.00003 0.00000 -0.00003 1.89682 A44 1.95346 0.00000 -0.00009 0.00001 -0.00008 1.95337 A45 1.93919 0.00001 0.00002 0.00009 0.00012 1.93931 A46 1.92047 0.00000 0.00003 -0.00003 -0.00001 1.92046 A47 1.88908 -0.00001 -0.00003 -0.00002 -0.00004 1.88903 A48 1.87612 -0.00001 0.00005 -0.00009 -0.00004 1.87608 A49 1.88299 0.00000 0.00003 0.00003 0.00006 1.88304 A50 1.95740 0.00001 0.00007 0.00009 0.00016 1.95756 A51 1.92191 0.00000 0.00001 0.00006 0.00007 1.92197 A52 1.93570 -0.00001 -0.00006 -0.00010 -0.00015 1.93555 A53 1.87370 0.00000 -0.00001 0.00012 0.00012 1.87381 A54 1.88959 -0.00001 0.00000 -0.00013 -0.00013 1.88946 A55 1.88289 0.00000 -0.00003 -0.00005 -0.00007 1.88282 A56 1.95056 0.00000 0.00005 -0.00003 0.00003 1.95058 A57 1.91606 0.00001 0.00001 0.00008 0.00009 1.91615 A58 1.95063 -0.00001 -0.00005 -0.00001 -0.00006 1.95056 A59 1.87702 0.00000 0.00002 0.00001 0.00003 1.87704 A60 1.89041 0.00000 -0.00004 -0.00006 -0.00010 1.89031 A61 1.87617 0.00000 0.00001 0.00001 0.00002 1.87619 D1 0.96688 0.00000 0.00002 0.00008 0.00009 0.96697 D2 -3.08444 0.00000 -0.00006 0.00017 0.00011 -3.08433 D3 -1.04931 0.00001 0.00004 0.00033 0.00037 -1.04893 D4 3.08631 0.00000 -0.00001 0.00014 0.00013 3.08644 D5 -0.96501 0.00000 -0.00009 0.00024 0.00015 -0.96487 D6 1.07012 0.00001 0.00002 0.00039 0.00041 1.07053 D7 -1.14423 -0.00001 -0.00013 0.00006 -0.00007 -1.14430 D8 1.08764 -0.00001 -0.00021 0.00015 -0.00006 1.08758 D9 3.12277 0.00000 -0.00010 0.00031 0.00020 3.12297 D10 -0.97814 0.00000 0.00011 0.00003 0.00014 -0.97800 D11 1.11425 0.00000 0.00008 0.00001 0.00009 1.11434 D12 -3.11421 0.00000 0.00010 0.00003 0.00013 -3.11408 D13 -3.11776 -0.00001 0.00014 -0.00012 0.00002 -3.11774 D14 -1.02537 -0.00001 0.00011 -0.00014 -0.00003 -1.02540 D15 1.02936 -0.00001 0.00012 -0.00012 0.00000 1.02936 D16 1.13811 0.00000 0.00022 0.00002 0.00024 1.13834 D17 -3.05269 0.00000 0.00019 0.00000 0.00019 -3.05250 D18 -0.99796 0.00001 0.00020 0.00002 0.00022 -0.99774 D19 -0.98599 0.00000 -0.00016 -0.00014 -0.00030 -0.98629 D20 -3.12473 0.00000 -0.00025 -0.00017 -0.00042 -3.12515 D21 1.10962 0.00001 -0.00028 -0.00013 -0.00041 1.10920 D22 3.05914 -0.00001 -0.00014 -0.00039 -0.00053 3.05861 D23 0.92040 -0.00001 -0.00023 -0.00042 -0.00065 0.91975 D24 -1.12844 -0.00001 -0.00026 -0.00039 -0.00065 -1.12909 D25 1.02364 0.00000 -0.00015 -0.00022 -0.00037 1.02327 D26 -1.11510 0.00000 -0.00025 -0.00025 -0.00050 -1.11559 D27 3.11925 0.00000 -0.00028 -0.00021 -0.00049 3.11876 D28 0.87465 0.00001 -0.00058 -0.00030 -0.00088 0.87377 D29 2.93747 0.00000 -0.00056 -0.00041 -0.00097 2.93650 D30 -1.23812 0.00000 -0.00065 -0.00042 -0.00107 -1.23919 D31 3.06394 0.00001 -0.00065 -0.00020 -0.00085 3.06309 D32 -1.15642 0.00000 -0.00063 -0.00031 -0.00094 -1.15736 D33 0.95117 0.00000 -0.00072 -0.00032 -0.00104 0.95014 D34 -1.16911 -0.00001 -0.00067 -0.00049 -0.00116 -1.17028 D35 0.89371 -0.00001 -0.00065 -0.00060 -0.00125 0.89246 D36 3.00131 -0.00001 -0.00074 -0.00061 -0.00135 2.99995 D37 1.00732 0.00000 0.00016 0.00005 0.00021 1.00753 D38 -1.08572 0.00000 0.00012 0.00005 0.00017 -1.08555 D39 3.13483 0.00000 0.00011 0.00004 0.00014 3.13497 D40 -3.12097 -0.00001 0.00019 -0.00005 0.00014 -3.12083 D41 1.06918 -0.00001 0.00015 -0.00005 0.00010 1.06927 D42 -0.99346 -0.00001 0.00014 -0.00007 0.00007 -0.99339 D43 -1.09412 0.00001 0.00032 0.00010 0.00042 -1.09370 D44 3.09603 0.00001 0.00027 0.00011 0.00038 3.09641 D45 1.03339 0.00000 0.00027 0.00009 0.00036 1.03375 D46 -0.97213 0.00000 -0.00003 0.00007 0.00004 -0.97208 D47 3.12196 0.00001 -0.00003 0.00004 0.00001 3.12197 D48 1.11178 0.00000 -0.00002 0.00004 0.00002 1.11180 D49 1.13169 0.00000 0.00003 0.00002 0.00005 1.13174 D50 -1.05741 0.00000 0.00003 -0.00001 0.00001 -1.05739 D51 -3.06759 0.00000 0.00003 -0.00001 0.00002 -3.06757 D52 -3.11573 -0.00001 0.00000 -0.00001 -0.00001 -3.11574 D53 0.97836 0.00000 0.00000 -0.00004 -0.00004 0.97832 D54 -1.03183 -0.00001 0.00001 -0.00004 -0.00003 -1.03186 D55 0.96221 0.00000 -0.00011 -0.00011 -0.00022 0.96199 D56 -1.13934 -0.00001 -0.00006 -0.00014 -0.00020 -1.13954 D57 3.11287 0.00000 -0.00006 -0.00005 -0.00011 3.11275 D58 -3.13048 0.00000 -0.00007 -0.00005 -0.00012 -3.13060 D59 1.05116 0.00000 -0.00002 -0.00008 -0.00010 1.05106 D60 -0.97982 0.00001 -0.00002 0.00001 -0.00001 -0.97984 D61 -1.12025 0.00000 -0.00007 -0.00008 -0.00015 -1.12040 D62 3.06139 0.00000 -0.00002 -0.00011 -0.00013 3.06125 D63 1.03040 0.00000 -0.00002 -0.00003 -0.00005 1.03036 D64 1.08913 0.00001 0.00011 0.00037 0.00048 1.08961 D65 -1.08485 0.00000 0.00008 0.00030 0.00038 -1.08447 D66 -3.14024 0.00000 0.00007 0.00035 0.00042 -3.13982 D67 -1.23762 -0.00001 0.00010 -0.00037 -0.00028 -1.23789 D68 0.87648 -0.00001 0.00002 -0.00032 -0.00031 0.87617 D69 2.96074 0.00000 0.00009 -0.00025 -0.00017 2.96058 D70 2.96247 0.00000 0.00011 -0.00029 -0.00018 2.96229 D71 -1.20662 0.00000 0.00003 -0.00024 -0.00021 -1.20683 D72 0.87764 0.00001 0.00010 -0.00017 -0.00007 0.87757 D73 0.91132 0.00000 0.00014 -0.00021 -0.00007 0.91125 D74 3.02541 0.00000 0.00005 -0.00016 -0.00010 3.02531 D75 -1.17351 0.00001 0.00012 -0.00008 0.00004 -1.17347 D76 1.10800 -0.00001 -0.00021 -0.00133 -0.00154 1.10646 D77 -3.08990 0.00000 -0.00016 -0.00108 -0.00124 -3.09113 D78 -1.00704 0.00000 -0.00022 -0.00116 -0.00138 -1.00841 D79 -3.08637 0.00000 -0.00014 -0.00126 -0.00140 -3.08777 D80 -1.00108 0.00001 -0.00009 -0.00101 -0.00110 -1.00218 D81 1.08178 0.00001 -0.00015 -0.00109 -0.00124 1.08054 D82 -1.03575 -0.00001 -0.00012 -0.00136 -0.00149 -1.03723 D83 1.04954 0.00000 -0.00008 -0.00111 -0.00119 1.04836 D84 3.13240 0.00000 -0.00014 -0.00119 -0.00133 3.13108 D85 0.97177 0.00001 -0.00024 0.00000 -0.00024 0.97153 D86 3.05294 0.00001 -0.00018 0.00005 -0.00014 3.05280 D87 -1.15010 0.00001 -0.00019 0.00010 -0.00009 -1.15019 D88 -1.15533 -0.00001 -0.00035 -0.00022 -0.00057 -1.15590 D89 0.92584 -0.00001 -0.00028 -0.00018 -0.00046 0.92538 D90 3.00598 -0.00001 -0.00030 -0.00012 -0.00042 3.00557 D91 3.08813 0.00000 -0.00035 -0.00006 -0.00040 3.08773 D92 -1.11389 0.00000 -0.00028 -0.00001 -0.00029 -1.11419 D93 0.96625 0.00001 -0.00030 0.00005 -0.00025 0.96600 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004715 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-8.387408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032115 -0.037655 0.008857 2 6 0 0.003250 -0.003333 1.542957 3 6 0 1.466661 0.035301 2.003144 4 6 0 2.268842 -1.144901 1.453472 5 6 0 2.224635 -1.176411 -0.066788 6 6 0 0.783878 -1.204069 -0.553531 7 1 0 0.329525 -2.150759 -0.231593 8 1 0 0.770487 -1.196757 -1.645481 9 8 0 2.984355 -2.249901 -0.599891 10 1 0 2.596129 -3.075218 -0.292070 11 1 0 2.712063 -0.274505 -0.452135 12 1 0 1.848241 -2.084965 1.834515 13 1 0 3.308448 -1.098713 1.784540 14 1 0 1.534312 0.043741 3.092092 15 1 0 1.928440 0.964104 1.650323 16 6 0 -0.874630 1.113750 2.174397 17 6 0 -2.287543 1.072815 1.579065 18 1 0 -2.302279 1.409916 0.541682 19 1 0 -2.701585 0.060949 1.616067 20 1 0 -2.951936 1.728207 2.146725 21 6 0 -0.999270 0.876280 3.684956 22 1 0 -0.036508 0.944042 4.192864 23 1 0 -1.656430 1.626839 4.130443 24 1 0 -1.426627 -0.108694 3.890939 25 6 0 -0.286242 2.510293 1.943866 26 1 0 -0.125021 2.711619 0.882481 27 1 0 -0.975541 3.269209 2.322163 28 1 0 0.663525 2.640348 2.465600 29 1 0 -0.424378 -0.955482 1.891274 30 1 0 -1.057653 -0.121810 -0.352083 31 1 0 0.368324 0.902510 -0.387867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534891 0.000000 3 C 2.495763 1.534548 0.000000 4 C 2.933822 2.538522 1.529219 0.000000 5 C 2.528915 2.983612 2.515431 1.521229 0.000000 6 C 1.530571 2.538978 2.922126 2.497334 1.521007 7 H 2.157269 2.804804 3.326558 2.759012 2.137278 8 H 2.173597 3.489850 3.913450 3.442568 2.146447 9 O 3.789947 4.304167 3.781711 2.439116 1.419068 10 H 4.028029 4.418917 4.027287 2.623006 1.947878 11 H 2.792692 3.375144 2.770451 2.141348 1.095223 12 H 3.325694 2.796818 2.160918 1.098098 2.140583 13 H 3.929154 3.490352 2.173926 1.092025 2.146650 14 H 3.459286 2.178575 1.091080 2.153481 3.455986 15 H 2.746216 2.157271 1.095626 2.145350 2.760074 16 C 2.593285 1.554755 2.583413 3.937341 4.457936 17 C 2.964059 2.531231 3.917949 5.068992 5.303546 18 H 2.744633 2.883624 4.269701 5.315412 5.249026 19 H 3.117518 2.706586 4.186259 5.117193 5.350767 20 H 4.026673 3.477914 4.733978 5.999323 6.335087 21 C 3.909522 2.523277 3.101057 4.443563 5.355622 22 H 4.297634 2.814446 2.807169 4.145189 5.268180 23 H 4.732484 3.479524 4.100255 5.500589 6.366917 24 H 4.125563 2.751122 3.457690 4.546588 5.489566 25 C 3.209498 2.561806 3.033442 4.486578 4.892752 26 H 2.886236 2.797078 3.309383 4.574862 4.640989 27 H 4.144488 3.503530 4.065007 5.546622 5.975931 28 H 3.700162 2.876853 2.764989 4.234331 4.839185 29 H 2.130674 1.100354 2.137802 2.735140 3.301528 30 H 1.090453 2.175024 3.456001 3.920755 3.459334 31 H 1.096199 2.163772 2.770438 3.345802 2.805512 6 7 8 9 10 6 C 0.000000 7 H 1.098318 0.000000 8 H 1.092058 1.761717 0.000000 9 O 2.436803 2.682087 2.665255 0.000000 10 H 2.617979 2.448628 2.948442 0.962612 0.000000 11 H 2.142958 3.040634 2.458524 1.999541 2.807678 12 H 2.758914 2.565079 3.749779 2.691522 2.462174 13 H 3.442546 3.747743 4.268010 2.667543 2.954028 14 H 3.925652 4.161037 4.956497 4.581938 4.723126 15 H 3.296660 3.974986 4.107615 4.063035 4.531537 16 C 3.945190 4.230343 4.757764 5.822593 5.973030 17 C 4.377875 4.529785 4.990010 6.601605 6.675146 18 H 4.190081 4.494748 4.584792 6.530386 6.693727 19 H 4.296031 4.182479 4.926947 6.525367 6.445332 20 H 5.463143 5.609881 6.065696 7.655638 7.733152 21 C 5.047003 5.125234 5.986909 6.633415 6.660178 22 H 5.274057 5.411802 6.270609 6.503644 6.572660 23 H 5.992392 6.102592 6.871966 7.677373 7.729956 24 H 5.083256 4.924365 6.055009 6.648991 6.517699 25 C 4.602025 5.180463 5.267096 6.310860 6.671237 26 H 4.268588 5.009041 4.740035 6.040060 6.501670 27 H 5.601374 6.131959 6.223798 7.394575 7.735812 28 H 4.889702 5.508277 5.624572 6.220774 6.633808 29 H 2.738385 2.550220 3.740930 4.415981 4.287626 30 H 2.145485 2.460776 2.484046 4.574714 4.698548 31 H 2.153557 3.057512 2.479970 4.101984 4.560112 11 12 13 14 15 11 H 0.000000 12 H 3.041829 0.000000 13 H 2.457175 1.762781 0.000000 14 H 3.748323 2.492276 2.482428 0.000000 15 H 2.562918 3.055680 2.485488 1.755307 0.000000 16 C 4.657283 4.214419 4.748171 2.791073 2.855564 17 C 5.562113 5.209754 6.006069 4.237313 4.217986 18 H 5.382246 5.577851 6.270420 4.805253 4.396227 19 H 5.804961 5.035234 6.123210 4.485730 4.717414 20 H 6.545671 6.138359 6.878594 4.884421 4.964709 21 C 5.675722 4.505710 5.105743 2.731968 3.566361 22 H 5.533129 4.276561 4.600174 2.118895 3.213399 23 H 6.610512 5.597454 6.130408 3.710149 4.409252 24 H 6.001545 4.342728 5.276172 3.070595 4.174653 25 C 4.741915 5.067975 5.096283 3.273640 2.716925 26 H 4.329802 5.273267 5.207787 3.841008 2.803585 27 H 5.818338 6.072785 6.141688 4.158821 3.768020 28 H 4.605004 4.912271 4.630339 2.809472 2.252661 29 H 3.973986 2.538454 3.737098 2.505370 3.046083 30 H 3.774134 4.132724 4.958058 4.313703 3.755741 31 H 2.623473 4.006762 4.167562 3.769234 2.567484 16 17 18 19 20 16 C 0.000000 17 C 1.533759 0.000000 18 H 2.188984 1.090879 0.000000 19 H 2.181258 1.093926 1.770159 0.000000 20 H 2.166454 1.092335 1.760547 1.767491 0.000000 21 C 1.534183 2.476499 3.444236 2.800525 2.627705 22 H 2.192136 3.451910 4.322254 3.810823 3.647097 23 H 2.168084 2.686034 3.652859 3.141091 2.371445 24 H 2.178437 2.735307 3.780273 2.613300 2.956866 25 C 1.532865 2.490909 2.690975 3.455520 2.785450 26 H 2.187268 2.801322 2.559497 3.768671 3.249132 27 H 2.162873 2.664149 2.896086 3.710894 2.512291 28 H 2.186600 3.457153 3.743182 4.324231 3.742357 29 H 2.136494 2.771795 3.308023 2.508892 3.695401 30 H 2.818369 2.582458 2.166586 2.570900 3.640729 31 H 2.855652 3.309298 2.872915 3.761425 4.257940 21 22 23 24 25 21 C 0.000000 22 H 1.090630 0.000000 23 H 1.092546 1.759049 0.000000 24 H 1.093269 1.769702 1.766989 0.000000 25 C 2.491947 2.751999 2.727458 3.456974 0.000000 26 H 3.462173 3.753770 3.751162 4.324253 1.092273 27 H 2.753884 3.128530 2.535915 3.751635 1.092792 28 H 2.713605 2.520106 3.030031 3.735982 1.091411 29 H 2.627384 3.009311 3.633210 2.391696 3.468926 30 H 4.158999 4.778631 4.848644 4.259055 3.576929 31 H 4.296380 4.598772 5.003939 4.748954 2.906957 26 27 28 29 30 26 H 0.000000 27 H 1.762661 0.000000 28 H 1.770071 1.761413 0.000000 29 H 3.815090 4.282226 3.800444 0.000000 30 H 3.228354 4.319414 4.304800 2.475621 0.000000 31 H 2.264961 3.840767 3.354027 3.045488 1.756110 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271884 1.256541 0.195083 2 6 0 -0.455558 0.007075 -0.320235 3 6 0 0.271256 -1.239211 0.202594 4 6 0 1.747136 -1.248794 -0.197654 5 6 0 2.460505 -0.005175 0.310929 6 6 0 1.754983 1.248486 -0.183071 7 1 0 1.848850 1.288447 -1.276641 8 1 0 2.262190 2.129932 0.214902 9 8 0 3.838625 -0.005407 -0.027509 10 1 0 3.912729 0.002982 -0.987227 11 1 0 2.444661 -0.013035 1.406009 12 1 0 1.831341 -1.276525 -1.292168 13 1 0 2.250638 -2.137974 0.187526 14 1 0 -0.207730 -2.151194 -0.157009 15 1 0 0.207372 -1.258437 1.296187 16 6 0 -1.983962 -0.001710 -0.035331 17 6 0 -2.611631 1.322493 -0.488028 18 1 0 -2.322197 2.152305 0.158236 19 1 0 -2.317595 1.567992 -1.512698 20 1 0 -3.701136 1.249080 -0.460019 21 6 0 -2.648761 -1.129206 -0.835651 22 1 0 -2.292862 -2.114386 -0.531959 23 1 0 -3.730348 -1.111745 -0.682283 24 1 0 -2.459619 -1.011636 -1.905997 25 6 0 -2.293058 -0.207114 1.451930 26 1 0 -1.797156 0.540057 2.075530 27 1 0 -3.368735 -0.116858 1.622126 28 1 0 -1.988402 -1.197227 1.795499 29 1 0 -0.353415 0.010059 -1.415834 30 1 0 -0.186100 2.162201 -0.203816 31 1 0 0.181749 1.308900 1.286314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577735 0.6021232 0.5471968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5457090040 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.62D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 0.000009 -0.000006 Ang= -0.03 deg. 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(RM062X) = -468.266591960 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001290 0.000006134 0.000012766 2 6 -0.000032699 0.000001723 -0.000009738 3 6 0.000028521 0.000000315 0.000003474 4 6 0.000002892 0.000013360 -0.000003361 5 6 0.000007597 0.000001839 0.000004048 6 6 -0.000009634 -0.000002754 0.000010362 7 1 0.000006053 -0.000004436 0.000003305 8 1 0.000000313 -0.000007245 0.000003645 9 8 0.000004603 0.000001411 0.000010051 10 1 0.000005107 0.000006476 -0.000000445 11 1 -0.000003204 0.000000794 -0.000003531 12 1 0.000006533 0.000009340 0.000003668 13 1 0.000003249 0.000007058 -0.000006092 14 1 -0.000001457 0.000006752 -0.000012154 15 1 -0.000004497 0.000009722 -0.000003301 16 6 0.000021307 -0.000003610 0.000008156 17 6 0.000003190 -0.000014368 -0.000025560 18 1 -0.000005600 -0.000016946 0.000017145 19 1 0.000003399 -0.000004272 0.000004398 20 1 -0.000003859 -0.000002225 -0.000000194 21 6 -0.000020279 0.000004732 -0.000000469 22 1 0.000005473 0.000002694 0.000004471 23 1 0.000002388 -0.000005724 -0.000005969 24 1 0.000011198 0.000011759 0.000002786 25 6 -0.000004572 -0.000000318 -0.000008324 26 1 -0.000010291 -0.000007605 -0.000000763 27 1 -0.000002240 -0.000005998 -0.000008143 28 1 -0.000014382 0.000001038 -0.000014739 29 1 0.000009918 0.000000947 0.000009543 30 1 -0.000003172 0.000000407 0.000003187 31 1 -0.000007144 -0.000011002 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032699 RMS 0.000009090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028577 RMS 0.000005633 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.71D-07 DEPred=-8.39D-08 R=-3.24D+00 Trust test=-3.24D+00 RLast= 5.70D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 1 1 0 Eigenvalues --- 0.00042 0.00299 0.00310 0.00369 0.00557 Eigenvalues --- 0.00574 0.00725 0.01380 0.01817 0.02057 Eigenvalues --- 0.03503 0.03756 0.03921 0.04128 0.04244 Eigenvalues --- 0.04654 0.04876 0.04903 0.04984 0.05096 Eigenvalues --- 0.05276 0.05382 0.05426 0.05471 0.05562 Eigenvalues --- 0.05585 0.05609 0.05724 0.05773 0.06173 Eigenvalues --- 0.06377 0.07740 0.08066 0.08138 0.08247 Eigenvalues --- 0.08331 0.08661 0.09371 0.12038 0.13577 Eigenvalues --- 0.14374 0.15094 0.15593 0.15960 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16047 Eigenvalues --- 0.16090 0.16192 0.16569 0.17064 0.20342 Eigenvalues --- 0.20843 0.24832 0.27855 0.28251 0.28638 Eigenvalues --- 0.28982 0.29250 0.29487 0.29607 0.30222 Eigenvalues --- 0.30789 0.33595 0.33827 0.33873 0.33881 Eigenvalues --- 0.34094 0.34171 0.34231 0.34325 0.34387 Eigenvalues --- 0.34399 0.34464 0.34483 0.34542 0.34557 Eigenvalues --- 0.34603 0.34810 0.34899 0.34961 0.38904 Eigenvalues --- 0.42667 0.54882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.34018495D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88059 0.24547 -0.18911 0.05237 0.01068 Iteration 1 RMS(Cart)= 0.00070516 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90052 -0.00002 -0.00004 -0.00007 -0.00011 2.90042 R2 2.89236 0.00000 -0.00003 -0.00003 -0.00006 2.89231 R3 2.06066 0.00000 0.00002 0.00000 0.00001 2.06067 R4 2.07152 -0.00001 0.00002 -0.00002 0.00000 2.07151 R5 2.89988 0.00001 0.00005 0.00008 0.00013 2.90001 R6 2.93806 -0.00003 -0.00005 -0.00001 -0.00006 2.93800 R7 2.07937 0.00000 0.00000 -0.00001 -0.00001 2.07936 R8 2.88981 -0.00001 -0.00001 0.00001 0.00000 2.88980 R9 2.06184 -0.00001 -0.00001 -0.00002 -0.00004 2.06180 R10 2.07043 0.00000 0.00000 -0.00001 -0.00001 2.07042 R11 2.87471 -0.00001 0.00000 -0.00001 -0.00001 2.87470 R12 2.07511 0.00000 0.00000 -0.00001 -0.00001 2.07510 R13 2.06363 0.00000 0.00001 -0.00001 0.00000 2.06363 R14 2.87429 0.00000 0.00001 0.00001 0.00001 2.87430 R15 2.68165 0.00000 -0.00001 0.00000 0.00000 2.68165 R16 2.06967 0.00000 0.00000 -0.00001 0.00000 2.06967 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.06369 0.00000 -0.00001 0.00000 -0.00001 2.06368 R19 1.81907 0.00000 0.00000 -0.00001 -0.00001 1.81907 R20 2.89839 0.00000 -0.00003 0.00004 0.00001 2.89840 R21 2.89918 0.00000 0.00003 -0.00005 -0.00002 2.89917 R22 2.89670 -0.00001 0.00000 -0.00004 -0.00004 2.89665 R23 2.06146 -0.00002 0.00001 -0.00004 -0.00003 2.06143 R24 2.06722 0.00000 0.00000 -0.00001 -0.00002 2.06720 R25 2.06421 0.00000 -0.00002 0.00002 0.00000 2.06422 R26 2.06099 0.00001 -0.00001 0.00002 0.00001 2.06100 R27 2.06461 -0.00001 0.00001 -0.00003 -0.00002 2.06459 R28 2.06598 -0.00001 0.00001 -0.00004 -0.00002 2.06596 R29 2.06410 -0.00001 0.00001 -0.00002 -0.00001 2.06409 R30 2.06508 -0.00001 0.00000 -0.00002 -0.00002 2.06506 R31 2.06247 -0.00001 0.00001 -0.00002 -0.00001 2.06246 A1 1.95196 0.00000 0.00002 -0.00003 -0.00001 1.95196 A2 1.93288 0.00000 0.00001 0.00003 0.00004 1.93292 A3 1.91148 0.00000 -0.00001 -0.00001 -0.00002 1.91146 A4 1.89754 0.00000 0.00000 0.00004 0.00005 1.89759 A5 1.90273 0.00000 0.00004 0.00000 0.00004 1.90277 A6 1.86497 0.00000 -0.00006 -0.00003 -0.00010 1.86487 A7 1.89892 0.00000 0.00000 -0.00007 -0.00007 1.89884 A8 1.99213 -0.00002 -0.00002 -0.00005 -0.00007 1.99206 A9 1.86302 0.00001 0.00004 0.00005 0.00009 1.86312 A10 1.98077 0.00002 -0.00006 0.00011 0.00005 1.98082 A11 1.87284 0.00000 0.00002 -0.00008 -0.00006 1.87278 A12 1.84806 0.00000 0.00004 0.00003 0.00006 1.84812 A13 1.95307 0.00000 -0.00003 -0.00003 -0.00006 1.95300 A14 1.93759 0.00000 0.00000 -0.00006 -0.00006 1.93753 A15 1.90361 0.00000 -0.00002 -0.00003 -0.00005 1.90357 A16 1.90942 0.00000 0.00002 0.00006 0.00008 1.90950 A17 1.89380 0.00000 0.00000 0.00005 0.00005 1.89384 A18 1.86367 0.00000 0.00004 0.00001 0.00005 1.86372 A19 1.93902 0.00000 -0.00004 0.00004 0.00000 1.93902 A20 1.91245 0.00000 0.00001 -0.00004 -0.00003 1.91242 A21 1.93668 0.00000 0.00001 0.00007 0.00008 1.93675 A22 1.89433 0.00000 0.00004 -0.00002 0.00001 1.89434 A23 1.90871 0.00000 0.00000 -0.00005 -0.00005 1.90866 A24 1.87093 0.00000 -0.00002 0.00000 -0.00002 1.87091 A25 1.92593 0.00000 0.00002 0.00001 0.00003 1.92596 A26 1.95578 0.00000 -0.00001 0.00003 0.00002 1.95580 A27 1.89824 0.00000 -0.00001 -0.00002 -0.00003 1.89822 A28 1.95319 0.00000 -0.00002 0.00000 -0.00002 1.95317 A29 1.90070 0.00000 0.00001 -0.00002 -0.00001 1.90069 A30 1.82607 0.00000 0.00001 0.00000 0.00000 1.82607 A31 1.95364 0.00000 0.00002 -0.00002 0.00000 1.95364 A32 1.90564 0.00000 -0.00003 0.00006 0.00002 1.90566 A33 1.93452 0.00000 0.00002 0.00001 0.00003 1.93455 A34 1.88991 0.00000 -0.00001 0.00001 -0.00001 1.88990 A35 1.90866 0.00000 -0.00001 -0.00004 -0.00005 1.90862 A36 1.86898 0.00000 0.00001 -0.00001 0.00000 1.86898 A37 1.88866 0.00000 0.00000 0.00000 0.00000 1.88865 A38 1.92126 -0.00001 -0.00001 -0.00006 -0.00006 1.92120 A39 1.91191 0.00001 0.00001 0.00007 0.00008 1.91200 A40 1.95711 -0.00001 -0.00006 0.00003 -0.00003 1.95708 A41 1.87885 0.00000 0.00001 -0.00005 -0.00003 1.87881 A42 1.89605 0.00000 0.00000 -0.00004 -0.00003 1.89601 A43 1.89682 0.00000 0.00004 0.00004 0.00008 1.89690 A44 1.95337 0.00000 -0.00003 0.00000 -0.00003 1.95334 A45 1.93931 0.00000 0.00002 0.00001 0.00003 1.93934 A46 1.92046 0.00000 -0.00001 0.00002 0.00000 1.92046 A47 1.88903 0.00000 -0.00001 -0.00001 -0.00002 1.88901 A48 1.87608 0.00000 0.00001 -0.00002 -0.00001 1.87607 A49 1.88304 0.00000 0.00003 0.00000 0.00004 1.88308 A50 1.95756 0.00001 0.00003 0.00007 0.00010 1.95766 A51 1.92197 0.00000 0.00001 0.00000 0.00001 1.92199 A52 1.93555 0.00000 0.00000 -0.00006 -0.00006 1.93549 A53 1.87381 0.00000 0.00000 0.00006 0.00005 1.87387 A54 1.88946 0.00000 -0.00001 -0.00006 -0.00007 1.88939 A55 1.88282 0.00000 -0.00004 0.00000 -0.00004 1.88278 A56 1.95058 -0.00001 0.00004 -0.00007 -0.00003 1.95055 A57 1.91615 0.00000 0.00001 0.00004 0.00005 1.91620 A58 1.95056 0.00000 -0.00003 0.00000 -0.00002 1.95054 A59 1.87704 0.00000 0.00001 0.00001 0.00002 1.87707 A60 1.89031 0.00000 -0.00004 0.00000 -0.00004 1.89028 A61 1.87619 0.00000 0.00000 0.00002 0.00002 1.87621 D1 0.96697 0.00000 -0.00002 0.00021 0.00019 0.96717 D2 -3.08433 0.00001 -0.00012 0.00027 0.00015 -3.08418 D3 -1.04893 0.00000 -0.00006 0.00031 0.00025 -1.04869 D4 3.08644 0.00000 0.00001 0.00026 0.00028 3.08671 D5 -0.96487 0.00001 -0.00009 0.00032 0.00023 -0.96464 D6 1.07053 0.00000 -0.00003 0.00036 0.00033 1.07086 D7 -1.14430 0.00000 -0.00007 0.00023 0.00017 -1.14414 D8 1.08758 0.00000 -0.00017 0.00029 0.00012 1.08769 D9 3.12297 0.00000 -0.00011 0.00033 0.00022 3.12319 D10 -0.97800 0.00000 0.00008 -0.00016 -0.00008 -0.97807 D11 1.11434 0.00000 0.00006 -0.00013 -0.00007 1.11428 D12 -3.11408 0.00000 0.00006 -0.00010 -0.00004 -3.11412 D13 -3.11774 0.00000 0.00005 -0.00020 -0.00015 -3.11789 D14 -1.02540 0.00000 0.00003 -0.00017 -0.00014 -1.02554 D15 1.02936 0.00000 0.00003 -0.00015 -0.00011 1.02925 D16 1.13834 0.00000 0.00011 -0.00019 -0.00008 1.13826 D17 -3.05250 0.00000 0.00008 -0.00015 -0.00007 -3.05257 D18 -0.99774 0.00000 0.00009 -0.00013 -0.00004 -0.99778 D19 -0.98629 -0.00001 -0.00007 -0.00010 -0.00017 -0.98646 D20 -3.12515 -0.00001 -0.00007 -0.00012 -0.00019 -3.12534 D21 1.10920 -0.00001 -0.00011 -0.00007 -0.00018 1.10902 D22 3.05861 0.00001 0.00001 -0.00007 -0.00006 3.05855 D23 0.91975 0.00001 0.00001 -0.00008 -0.00007 0.91968 D24 -1.12909 0.00001 -0.00003 -0.00004 -0.00007 -1.12915 D25 1.02327 0.00000 -0.00001 -0.00011 -0.00013 1.02314 D26 -1.11559 0.00000 -0.00001 -0.00013 -0.00014 -1.11574 D27 3.11876 0.00000 -0.00005 -0.00008 -0.00014 3.11862 D28 0.87377 0.00000 -0.00022 -0.00080 -0.00102 0.87274 D29 2.93650 0.00000 -0.00020 -0.00085 -0.00105 2.93545 D30 -1.23919 0.00000 -0.00018 -0.00073 -0.00092 -1.24011 D31 3.06309 -0.00001 -0.00030 -0.00084 -0.00114 3.06195 D32 -1.15736 -0.00001 -0.00028 -0.00089 -0.00117 -1.15853 D33 0.95014 0.00000 -0.00026 -0.00078 -0.00103 0.94910 D34 -1.17028 0.00000 -0.00028 -0.00086 -0.00114 -1.17142 D35 0.89246 0.00000 -0.00027 -0.00091 -0.00117 0.89129 D36 2.99995 0.00000 -0.00024 -0.00079 -0.00103 2.99892 D37 1.00753 0.00000 0.00008 -0.00005 0.00003 1.00756 D38 -1.08555 0.00000 0.00005 -0.00002 0.00003 -1.08552 D39 3.13497 0.00000 0.00006 -0.00003 0.00003 3.13500 D40 -3.12083 0.00000 0.00007 -0.00010 -0.00003 -3.12086 D41 1.06927 0.00000 0.00004 -0.00007 -0.00003 1.06924 D42 -0.99339 0.00000 0.00005 -0.00009 -0.00004 -0.99342 D43 -1.09370 0.00000 0.00013 -0.00003 0.00010 -1.09359 D44 3.09641 0.00000 0.00010 0.00000 0.00010 3.09651 D45 1.03375 0.00000 0.00011 -0.00002 0.00010 1.03385 D46 -0.97208 0.00000 -0.00003 0.00011 0.00008 -0.97200 D47 3.12197 0.00000 -0.00002 0.00009 0.00007 3.12204 D48 1.11180 0.00000 -0.00002 0.00009 0.00007 1.11187 D49 1.13174 0.00000 -0.00002 0.00008 0.00005 1.13179 D50 -1.05739 0.00000 -0.00001 0.00005 0.00004 -1.05735 D51 -3.06757 0.00000 0.00000 0.00005 0.00004 -3.06752 D52 -3.11574 0.00000 -0.00002 0.00003 0.00002 -3.11572 D53 0.97832 0.00000 0.00000 0.00000 0.00000 0.97832 D54 -1.03186 0.00000 0.00000 0.00000 0.00001 -1.03185 D55 0.96199 0.00000 -0.00005 -0.00003 -0.00009 0.96190 D56 -1.13954 0.00000 -0.00001 -0.00010 -0.00011 -1.13965 D57 3.11275 0.00000 -0.00002 -0.00006 -0.00008 3.11267 D58 -3.13060 0.00000 -0.00006 0.00001 -0.00005 -3.13065 D59 1.05106 0.00000 -0.00002 -0.00005 -0.00007 1.05098 D60 -0.97984 0.00000 -0.00003 -0.00001 -0.00004 -0.97988 D61 -1.12040 0.00000 -0.00006 0.00000 -0.00006 -1.12047 D62 3.06125 0.00000 -0.00002 -0.00007 -0.00009 3.06117 D63 1.03036 0.00000 -0.00002 -0.00003 -0.00005 1.03030 D64 1.08961 0.00000 0.00003 0.00032 0.00035 1.08996 D65 -1.08447 0.00000 0.00003 0.00028 0.00031 -1.08416 D66 -3.13982 0.00000 0.00002 0.00031 0.00033 -3.13950 D67 -1.23789 0.00001 0.00001 0.00031 0.00032 -1.23758 D68 0.87617 0.00001 -0.00002 0.00031 0.00029 0.87646 D69 2.96058 0.00001 0.00003 0.00033 0.00036 2.96093 D70 2.96229 0.00000 -0.00001 0.00029 0.00027 2.96256 D71 -1.20683 0.00000 -0.00004 0.00028 0.00024 -1.20659 D72 0.87757 0.00000 0.00001 0.00031 0.00031 0.87789 D73 0.91125 0.00000 -0.00007 0.00029 0.00022 0.91146 D74 3.02531 0.00000 -0.00010 0.00028 0.00019 3.02550 D75 -1.17347 0.00000 -0.00005 0.00030 0.00025 -1.17322 D76 1.10646 0.00000 0.00004 -0.00045 -0.00041 1.10605 D77 -3.09113 0.00000 0.00006 -0.00033 -0.00027 -3.09140 D78 -1.00841 0.00000 0.00003 -0.00037 -0.00034 -1.00876 D79 -3.08777 0.00000 0.00004 -0.00050 -0.00046 -3.08823 D80 -1.00218 0.00000 0.00007 -0.00039 -0.00032 -1.00250 D81 1.08054 0.00000 0.00003 -0.00043 -0.00039 1.08014 D82 -1.03723 0.00000 0.00008 -0.00055 -0.00047 -1.03771 D83 1.04836 0.00000 0.00010 -0.00043 -0.00033 1.04802 D84 3.13108 0.00000 0.00007 -0.00047 -0.00041 3.13067 D85 0.97153 -0.00001 -0.00005 -0.00014 -0.00019 0.97134 D86 3.05280 -0.00001 -0.00001 -0.00015 -0.00015 3.05265 D87 -1.15019 -0.00001 -0.00001 -0.00010 -0.00011 -1.15030 D88 -1.15590 0.00000 0.00000 -0.00006 -0.00007 -1.15597 D89 0.92538 0.00001 0.00004 -0.00007 -0.00003 0.92535 D90 3.00557 0.00001 0.00003 -0.00002 0.00001 3.00558 D91 3.08773 0.00000 -0.00004 -0.00001 -0.00005 3.08767 D92 -1.11419 0.00000 0.00000 -0.00002 -0.00001 -1.11420 D93 0.96600 0.00001 -0.00001 0.00004 0.00003 0.96603 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-3.116489D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032421 -0.037992 0.009158 2 6 0 0.003432 -0.003314 1.543181 3 6 0 1.467082 0.035868 2.002795 4 6 0 2.269263 -1.144379 1.453221 5 6 0 2.224449 -1.176439 -0.067004 6 6 0 0.783506 -1.204429 -0.553201 7 1 0 0.329417 -2.151106 -0.230849 8 1 0 0.769754 -1.197428 -1.645146 9 8 0 2.984077 -2.250016 -0.600057 10 1 0 2.595889 -3.075277 -0.292050 11 1 0 2.711620 -0.274606 -0.452839 12 1 0 1.848972 -2.084366 1.834781 13 1 0 3.309010 -1.097944 1.783807 14 1 0 1.535092 0.044764 3.091697 15 1 0 1.928443 0.964653 1.649398 16 6 0 -0.874540 1.113696 2.174540 17 6 0 -2.287169 1.073085 1.578496 18 1 0 -2.301270 1.410176 0.541118 19 1 0 -2.701483 0.061331 1.615261 20 1 0 -2.951687 1.728672 2.145789 21 6 0 -1.000012 0.875879 3.684966 22 1 0 -0.037487 0.942914 4.193433 23 1 0 -1.657043 1.626600 4.130348 24 1 0 -1.427977 -0.108931 3.890411 25 6 0 -0.285878 2.510186 1.944539 26 1 0 -0.124063 2.711616 0.883270 27 1 0 -0.975241 3.269151 2.322586 28 1 0 0.663651 2.640008 2.466752 29 1 0 -0.423725 -0.955503 1.891948 30 1 0 -1.058067 -0.122261 -0.351475 31 1 0 0.367763 0.902142 -0.387890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534834 0.000000 3 C 2.495708 1.534618 0.000000 4 C 2.933796 2.538525 1.529218 0.000000 5 C 2.528898 2.983594 2.515425 1.521224 0.000000 6 C 1.530542 2.538899 2.922110 2.497360 1.521015 7 H 2.157262 2.804720 3.326605 2.759093 2.137280 8 H 2.173590 3.489782 3.913408 3.442560 2.146417 9 O 3.789915 4.304112 3.781717 2.439127 1.419066 10 H 4.027883 4.418808 4.027375 2.623171 1.947871 11 H 2.792703 3.375200 2.770453 2.141320 1.095221 12 H 3.325686 2.796752 2.160893 1.098093 2.140584 13 H 3.929128 3.490410 2.173979 1.092025 2.146611 14 H 3.459191 2.178577 1.091060 2.153526 3.456002 15 H 2.746029 2.157292 1.095621 2.145381 2.760061 16 C 2.593151 1.554723 2.583487 3.937347 4.457912 17 C 2.963310 2.531153 3.917940 5.068917 5.303086 18 H 2.743692 2.883355 4.269157 5.314833 5.248097 19 H 3.116621 2.706648 4.186618 5.117452 5.350411 20 H 4.025967 3.477879 4.734085 5.999366 6.334706 21 C 3.909343 2.523317 3.101914 4.444130 5.355972 22 H 4.297717 2.814403 2.808088 4.145679 5.268713 23 H 4.732280 3.479545 4.100861 5.501019 6.367163 24 H 4.125134 2.751286 3.459108 4.547706 5.490075 25 C 3.209853 2.561732 3.032905 4.486199 4.892775 26 H 2.886662 2.796888 3.308279 4.574008 4.640636 27 H 4.144642 3.503470 4.064644 5.546337 5.975904 28 H 3.700807 2.876808 2.764471 4.234007 4.839553 29 H 2.130692 1.100348 2.137816 2.735022 3.301384 30 H 1.090461 2.175006 3.456005 3.920813 3.459353 31 H 1.096197 2.163706 2.770255 3.345690 2.805486 6 7 8 9 10 6 C 0.000000 7 H 1.098319 0.000000 8 H 1.092054 1.761714 0.000000 9 O 2.436793 2.682036 2.665217 0.000000 10 H 2.617825 2.448414 2.948212 0.962608 0.000000 11 H 2.142958 3.040629 2.458463 1.999538 2.807670 12 H 2.758979 2.565215 3.749835 2.691531 2.462357 13 H 3.442545 3.747795 4.267955 2.667519 2.954247 14 H 3.925640 4.161107 4.956457 4.581989 4.723314 15 H 3.296550 3.974943 4.107454 4.063067 4.531638 16 C 3.945047 4.230171 4.757625 5.822532 5.972893 17 C 4.377242 4.529422 4.989176 6.601146 6.674737 18 H 4.189217 4.494350 4.583725 6.529486 6.692954 19 H 4.295291 4.182028 4.925872 6.524995 6.445021 20 H 5.462536 5.609521 6.064847 7.655255 7.732826 21 C 5.046848 5.124805 5.986716 6.633672 6.660240 22 H 5.274054 5.411271 6.270702 6.504014 6.572678 23 H 5.992214 6.102223 6.871739 7.677557 7.729986 24 H 5.082957 4.923788 6.054522 6.649418 6.517951 25 C 4.602244 5.180593 5.267504 6.310871 6.671155 26 H 4.268787 5.009289 4.740508 6.039751 6.501358 27 H 5.601452 6.131994 6.224005 7.394542 7.735701 28 H 4.890212 5.508496 5.625377 6.221095 6.633929 29 H 2.738271 2.550090 3.740850 4.415764 4.287349 30 H 2.145500 2.460869 2.484048 4.574720 4.698429 31 H 2.153558 3.057525 2.480016 4.101977 4.560000 11 12 13 14 15 11 H 0.000000 12 H 3.041809 0.000000 13 H 2.457101 1.762764 0.000000 14 H 3.748327 2.492299 2.482568 0.000000 15 H 2.562915 3.055683 2.485626 1.755319 0.000000 16 C 4.657365 4.214328 4.748276 2.791079 2.855644 17 C 5.561518 5.209880 6.006059 4.237559 4.217602 18 H 5.381032 5.577625 6.269784 4.804943 4.395139 19 H 5.804445 5.035757 6.123590 4.486503 4.717348 20 H 6.545154 6.138592 6.878744 4.884821 4.964454 21 C 5.676377 4.505879 5.106668 2.733034 3.567529 22 H 5.534238 4.276259 4.601135 2.119788 3.215193 23 H 6.611006 5.597592 6.131156 3.710893 4.410101 24 H 6.002294 4.343541 5.277781 3.072677 4.176155 25 C 4.742096 5.067498 5.095847 3.272646 2.716431 26 H 4.329412 5.272541 5.206698 3.839538 2.802073 27 H 5.818431 6.072419 6.141385 4.158122 3.767662 28 H 4.605774 4.911627 4.629970 2.808070 2.252682 29 H 3.973920 2.538258 3.737018 2.505374 3.046067 30 H 3.774125 4.132850 4.958100 4.313677 3.755545 31 H 2.623475 4.006679 4.167439 3.768990 2.567134 16 17 18 19 20 16 C 0.000000 17 C 1.533766 0.000000 18 H 2.188955 1.090863 0.000000 19 H 2.181281 1.093917 1.770123 0.000000 20 H 2.166463 1.092337 1.760525 1.767509 0.000000 21 C 1.534173 2.476465 3.444202 2.800388 2.627805 22 H 2.192203 3.451944 4.322321 3.810648 3.647304 23 H 2.168078 2.686147 3.653004 3.141112 2.371708 24 H 2.178376 2.735018 3.779959 2.612875 2.956718 25 C 1.532843 2.490866 2.690988 3.455498 2.785284 26 H 2.187222 2.801276 2.559500 3.768676 3.248937 27 H 2.162878 2.664119 2.896164 3.710840 2.512105 28 H 2.186561 3.457106 3.743168 4.324204 3.742222 29 H 2.136511 2.772336 3.308528 2.509719 3.695920 30 H 2.818160 2.581537 2.165789 2.569547 3.639791 31 H 2.855543 3.308256 2.871392 3.760299 4.256928 21 22 23 24 25 21 C 0.000000 22 H 1.090637 0.000000 23 H 1.092537 1.759082 0.000000 24 H 1.093257 1.769651 1.766949 0.000000 25 C 2.491995 2.752375 2.727376 3.456962 0.000000 26 H 3.462184 3.754062 3.751107 4.324185 1.092268 27 H 2.753987 3.129030 2.535908 3.751597 1.092781 28 H 2.713664 2.520546 3.029879 3.736091 1.091405 29 H 2.626971 3.008322 3.633010 2.391455 3.468829 30 H 4.158427 4.778324 4.848095 4.258005 3.577392 31 H 4.296471 4.599393 5.003914 4.748769 2.907452 26 27 28 29 30 26 H 0.000000 27 H 1.762663 0.000000 28 H 1.770039 1.761412 0.000000 29 H 3.815101 4.282210 3.800064 0.000000 30 H 3.229213 4.319623 4.305443 2.475809 0.000000 31 H 2.265378 3.840973 3.355102 3.045483 1.756052 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271801 1.256377 0.195215 2 6 0 -0.455553 0.006972 -0.320204 3 6 0 0.271319 -1.239319 0.202739 4 6 0 1.747174 -1.248844 -0.197598 5 6 0 2.460508 -0.005172 0.310886 6 6 0 1.754852 1.248462 -0.183014 7 1 0 1.848682 1.288492 -1.276586 8 1 0 2.262044 2.129898 0.214992 9 8 0 3.838591 -0.005280 -0.027693 10 1 0 3.912591 0.003429 -0.987413 11 1 0 2.444777 -0.013051 1.405965 12 1 0 1.831283 -1.276617 -1.292113 13 1 0 2.250816 -2.137954 0.187559 14 1 0 -0.207719 -2.151285 -0.156780 15 1 0 0.207451 -1.258395 1.296330 16 6 0 -1.983935 -0.001764 -0.035363 17 6 0 -2.611204 1.323094 -0.486719 18 1 0 -2.321300 2.152173 0.160247 19 1 0 -2.317296 1.569458 -1.511209 20 1 0 -3.700732 1.250083 -0.458502 21 6 0 -2.649082 -1.128200 -0.836868 22 1 0 -2.293230 -2.113840 -0.534591 23 1 0 -3.730625 -1.110762 -0.683254 24 1 0 -2.460183 -1.009296 -1.907097 25 6 0 -2.293069 -0.208508 1.451681 26 1 0 -1.796848 0.537866 2.075973 27 1 0 -3.368693 -0.118050 1.622035 28 1 0 -1.988708 -1.199047 1.794265 29 1 0 -0.353299 0.009874 -1.415787 30 1 0 -0.186293 2.162087 -0.203465 31 1 0 0.181682 1.308590 1.286453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577935 0.6021354 0.5472099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5514655189 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.62D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 -0.000004 0.000013 Ang= -0.03 deg. 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(RM062X) = -468.266591657 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014512 0.000003341 -0.000012806 2 6 0.000008111 0.000000229 0.000011842 3 6 -0.000011227 0.000000545 -0.000015637 4 6 0.000003858 0.000007451 0.000003462 5 6 0.000001660 0.000004866 -0.000001755 6 6 0.000005954 -0.000008449 0.000004235 7 1 0.000004013 -0.000002340 0.000004455 8 1 -0.000002445 -0.000006963 0.000000875 9 8 0.000006968 0.000004781 0.000011582 10 1 0.000004961 0.000002921 0.000001925 11 1 -0.000002860 0.000001741 -0.000005829 12 1 0.000006175 0.000005457 0.000003320 13 1 0.000002406 0.000011504 -0.000001495 14 1 0.000004905 0.000010871 0.000007543 15 1 -0.000001117 0.000008077 -0.000001726 16 6 0.000000136 0.000000079 0.000005520 17 6 -0.000001904 -0.000000583 -0.000011975 18 1 -0.000008287 -0.000009185 0.000012020 19 1 0.000001538 -0.000009791 0.000006812 20 1 -0.000004517 -0.000007248 0.000003684 21 6 -0.000009728 -0.000006313 -0.000002661 22 1 0.000009377 0.000007179 -0.000002835 23 1 0.000003676 0.000000974 -0.000001968 24 1 0.000006921 0.000005656 0.000003502 25 6 0.000003932 -0.000000133 -0.000005805 26 1 -0.000008741 -0.000005032 -0.000007381 27 1 -0.000007074 -0.000002669 -0.000006966 28 1 -0.000012404 0.000003699 -0.000009919 29 1 0.000002521 -0.000000383 0.000002728 30 1 0.000009422 -0.000013322 0.000004771 31 1 -0.000001722 -0.000006961 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015637 RMS 0.000006647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016092 RMS 0.000003804 Search for a local minimum. Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 3.03D-07 DEPred=-3.12D-08 R=-9.73D+00 Trust test=-9.73D+00 RLast= 3.73D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 1 1 0 Eigenvalues --- 0.00038 0.00292 0.00355 0.00419 0.00560 Eigenvalues --- 0.00578 0.00725 0.01286 0.01818 0.02050 Eigenvalues --- 0.03471 0.03748 0.03912 0.04145 0.04239 Eigenvalues --- 0.04738 0.04869 0.04903 0.04987 0.05182 Eigenvalues --- 0.05232 0.05383 0.05426 0.05552 0.05565 Eigenvalues --- 0.05586 0.05608 0.05754 0.05804 0.06180 Eigenvalues --- 0.06417 0.07676 0.08088 0.08154 0.08255 Eigenvalues --- 0.08296 0.08671 0.09377 0.12018 0.13575 Eigenvalues --- 0.14206 0.15158 0.15877 0.15930 0.15982 Eigenvalues --- 0.15998 0.16000 0.16000 0.16034 0.16087 Eigenvalues --- 0.16107 0.16217 0.16896 0.17522 0.20832 Eigenvalues --- 0.21200 0.26426 0.28095 0.28214 0.28724 Eigenvalues --- 0.28987 0.29225 0.29505 0.29806 0.30366 Eigenvalues --- 0.31143 0.33598 0.33827 0.33869 0.33892 Eigenvalues --- 0.34085 0.34171 0.34288 0.34354 0.34383 Eigenvalues --- 0.34396 0.34473 0.34507 0.34543 0.34587 Eigenvalues --- 0.34710 0.34847 0.34892 0.35396 0.37045 Eigenvalues --- 0.42656 0.54848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.45870545D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.62160 0.40107 -0.00058 -0.06930 0.04720 Iteration 1 RMS(Cart)= 0.00047351 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90042 0.00001 0.00003 -0.00001 0.00002 2.90044 R2 2.89231 0.00000 0.00001 0.00000 0.00001 2.89232 R3 2.06067 -0.00001 -0.00001 -0.00001 -0.00002 2.06065 R4 2.07151 0.00000 -0.00002 0.00000 -0.00001 2.07150 R5 2.90001 -0.00001 -0.00004 0.00000 -0.00003 2.89997 R6 2.93800 0.00000 0.00000 -0.00003 -0.00002 2.93798 R7 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 R8 2.88980 -0.00001 0.00000 -0.00001 -0.00002 2.88979 R9 2.06180 0.00001 0.00000 0.00001 0.00001 2.06182 R10 2.07042 0.00000 0.00001 0.00000 0.00000 2.07043 R11 2.87470 0.00000 0.00000 -0.00001 -0.00001 2.87469 R12 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R13 2.06363 0.00000 0.00000 0.00000 -0.00001 2.06362 R14 2.87430 0.00000 0.00000 0.00000 0.00000 2.87430 R15 2.68165 0.00000 0.00000 0.00000 -0.00001 2.68164 R16 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R17 2.07552 0.00000 -0.00001 0.00000 0.00000 2.07552 R18 2.06368 0.00000 0.00000 0.00000 0.00000 2.06369 R19 1.81907 0.00000 0.00000 0.00000 0.00000 1.81906 R20 2.89840 0.00000 0.00000 0.00001 0.00001 2.89840 R21 2.89917 0.00000 0.00001 -0.00002 -0.00001 2.89916 R22 2.89665 0.00000 0.00001 -0.00002 -0.00001 2.89664 R23 2.06143 -0.00001 -0.00002 -0.00001 -0.00003 2.06140 R24 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R25 2.06422 0.00000 0.00000 0.00001 0.00001 2.06422 R26 2.06100 0.00001 0.00000 0.00001 0.00001 2.06102 R27 2.06459 0.00000 0.00000 -0.00001 -0.00001 2.06458 R28 2.06596 0.00000 -0.00001 -0.00001 -0.00001 2.06594 R29 2.06409 0.00000 -0.00001 0.00000 -0.00001 2.06408 R30 2.06506 0.00000 0.00000 0.00000 0.00000 2.06505 R31 2.06246 -0.00001 -0.00001 -0.00001 -0.00002 2.06244 A1 1.95196 0.00000 0.00001 -0.00001 0.00000 1.95195 A2 1.93292 0.00000 0.00001 0.00001 0.00001 1.93293 A3 1.91146 0.00000 0.00000 -0.00001 -0.00001 1.91144 A4 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A5 1.90277 0.00000 -0.00004 0.00000 -0.00003 1.90274 A6 1.86487 0.00000 0.00003 0.00001 0.00004 1.86491 A7 1.89884 0.00000 0.00004 -0.00003 0.00000 1.89885 A8 1.99206 0.00001 0.00002 -0.00002 0.00000 1.99207 A9 1.86312 0.00000 -0.00001 0.00004 0.00003 1.86314 A10 1.98082 -0.00002 -0.00003 -0.00002 -0.00004 1.98078 A11 1.87278 0.00000 0.00001 0.00000 0.00001 1.87279 A12 1.84812 0.00000 -0.00003 0.00004 0.00001 1.84813 A13 1.95300 0.00000 0.00003 -0.00001 0.00002 1.95302 A14 1.93753 0.00000 0.00000 -0.00001 -0.00001 1.93752 A15 1.90357 0.00000 0.00004 -0.00001 0.00002 1.90359 A16 1.90950 0.00000 -0.00006 0.00003 -0.00003 1.90947 A17 1.89384 0.00000 0.00000 0.00002 0.00002 1.89386 A18 1.86372 0.00000 -0.00001 -0.00001 -0.00002 1.86370 A19 1.93902 0.00000 0.00002 0.00000 0.00003 1.93905 A20 1.91242 0.00000 -0.00001 0.00000 -0.00001 1.91241 A21 1.93675 0.00000 -0.00003 0.00002 -0.00001 1.93674 A22 1.89434 0.00000 -0.00001 -0.00001 -0.00001 1.89433 A23 1.90866 0.00000 0.00002 -0.00002 0.00000 1.90866 A24 1.87091 0.00000 0.00000 0.00000 0.00001 1.87092 A25 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92594 A26 1.95580 0.00000 -0.00002 -0.00001 -0.00003 1.95577 A27 1.89822 0.00000 0.00002 0.00001 0.00003 1.89824 A28 1.95317 0.00000 0.00001 0.00001 0.00002 1.95319 A29 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A30 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 A31 1.95364 0.00000 -0.00002 -0.00001 -0.00003 1.95361 A32 1.90566 0.00000 0.00001 0.00001 0.00001 1.90568 A33 1.93455 0.00000 -0.00001 0.00000 -0.00001 1.93455 A34 1.88990 0.00000 0.00001 0.00001 0.00002 1.88992 A35 1.90862 0.00000 0.00002 -0.00001 0.00001 1.90863 A36 1.86898 0.00000 0.00000 -0.00001 -0.00001 1.86897 A37 1.88865 0.00000 0.00000 -0.00001 0.00000 1.88865 A38 1.92120 0.00001 0.00001 0.00001 0.00002 1.92122 A39 1.91200 -0.00001 -0.00001 0.00000 -0.00001 1.91199 A40 1.95708 -0.00001 0.00001 -0.00004 -0.00003 1.95705 A41 1.87881 0.00000 0.00001 0.00000 0.00001 1.87882 A42 1.89601 0.00000 0.00001 -0.00001 0.00000 1.89601 A43 1.89690 0.00001 -0.00002 0.00004 0.00002 1.89692 A44 1.95334 0.00001 0.00003 0.00001 0.00004 1.95338 A45 1.93934 0.00000 -0.00001 -0.00002 -0.00002 1.93932 A46 1.92046 0.00000 -0.00001 0.00000 -0.00001 1.92045 A47 1.88901 0.00000 0.00001 0.00001 0.00002 1.88903 A48 1.87607 0.00000 -0.00002 0.00000 -0.00001 1.87605 A49 1.88308 0.00000 -0.00001 0.00000 -0.00001 1.88307 A50 1.95766 -0.00001 -0.00004 0.00000 -0.00004 1.95762 A51 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A52 1.93549 0.00000 0.00003 -0.00001 0.00003 1.93552 A53 1.87387 0.00000 -0.00001 0.00001 0.00000 1.87386 A54 1.88939 0.00000 0.00001 -0.00001 0.00000 1.88939 A55 1.88278 0.00000 0.00001 0.00001 0.00002 1.88280 A56 1.95055 0.00000 0.00001 -0.00004 -0.00003 1.95052 A57 1.91620 0.00000 -0.00001 0.00001 -0.00001 1.91619 A58 1.95054 0.00000 0.00001 0.00000 0.00001 1.95055 A59 1.87707 0.00000 -0.00001 0.00001 0.00000 1.87707 A60 1.89028 0.00000 0.00001 0.00001 0.00002 1.89030 A61 1.87621 0.00000 -0.00001 0.00001 0.00000 1.87621 D1 0.96717 0.00000 -0.00006 0.00007 0.00000 0.96717 D2 -3.08418 -0.00001 -0.00005 0.00000 -0.00005 -3.08423 D3 -1.04869 0.00000 -0.00008 0.00006 -0.00002 -1.04870 D4 3.08671 0.00000 -0.00006 0.00007 0.00001 3.08673 D5 -0.96464 -0.00001 -0.00005 0.00001 -0.00004 -0.96468 D6 1.07086 0.00000 -0.00008 0.00007 -0.00001 1.07085 D7 -1.14414 0.00000 -0.00002 0.00008 0.00006 -1.14408 D8 1.08769 -0.00001 -0.00001 0.00001 0.00001 1.08770 D9 3.12319 0.00000 -0.00004 0.00007 0.00004 3.12323 D10 -0.97807 0.00000 -0.00002 -0.00003 -0.00005 -0.97812 D11 1.11428 0.00000 -0.00002 -0.00002 -0.00004 1.11424 D12 -3.11412 0.00000 -0.00002 -0.00002 -0.00004 -3.11416 D13 -3.11789 0.00000 -0.00003 -0.00004 -0.00006 -3.11795 D14 -1.02554 0.00000 -0.00003 -0.00002 -0.00005 -1.02559 D15 1.02925 0.00000 -0.00003 -0.00003 -0.00005 1.02919 D16 1.13826 0.00000 -0.00004 -0.00005 -0.00009 1.13817 D17 -3.05257 0.00000 -0.00004 -0.00004 -0.00008 -3.05265 D18 -0.99778 0.00000 -0.00004 -0.00004 -0.00008 -0.99787 D19 -0.98646 0.00000 0.00012 -0.00006 0.00005 -0.98640 D20 -3.12534 0.00000 0.00017 -0.00009 0.00008 -3.12525 D21 1.10902 0.00000 0.00016 -0.00006 0.00011 1.10912 D22 3.05855 -0.00001 0.00008 0.00000 0.00008 3.05864 D23 0.91968 -0.00001 0.00014 -0.00002 0.00011 0.91979 D24 -1.12915 0.00000 0.00013 0.00001 0.00013 -1.12902 D25 1.02314 0.00000 0.00012 -0.00003 0.00009 1.02323 D26 -1.11574 0.00000 0.00018 -0.00006 0.00012 -1.11562 D27 3.11862 0.00000 0.00017 -0.00003 0.00014 3.11876 D28 0.87274 0.00000 0.00065 0.00008 0.00073 0.87348 D29 2.93545 0.00000 0.00066 0.00009 0.00075 2.93620 D30 -1.24011 0.00000 0.00063 0.00012 0.00075 -1.23936 D31 3.06195 0.00000 0.00069 0.00001 0.00070 3.06266 D32 -1.15853 0.00000 0.00070 0.00002 0.00072 -1.15781 D33 0.94910 0.00000 0.00067 0.00005 0.00072 0.94982 D34 -1.17142 0.00000 0.00067 0.00002 0.00069 -1.17073 D35 0.89129 0.00000 0.00068 0.00003 0.00071 0.89200 D36 2.99892 0.00000 0.00065 0.00006 0.00070 2.99962 D37 1.00756 0.00000 -0.00007 0.00003 -0.00005 1.00752 D38 -1.08552 0.00000 -0.00007 0.00003 -0.00004 -1.08555 D39 3.13500 0.00000 -0.00005 0.00002 -0.00003 3.13497 D40 -3.12086 0.00000 -0.00009 0.00003 -0.00007 -3.12093 D41 1.06924 0.00000 -0.00009 0.00003 -0.00006 1.06919 D42 -0.99342 0.00000 -0.00007 0.00002 -0.00005 -0.99348 D43 -1.09359 0.00000 -0.00014 0.00004 -0.00010 -1.09369 D44 3.09651 0.00000 -0.00014 0.00005 -0.00009 3.09642 D45 1.03385 0.00000 -0.00012 0.00003 -0.00008 1.03376 D46 -0.97200 0.00000 -0.00002 0.00002 0.00000 -0.97201 D47 3.12204 0.00000 -0.00001 0.00002 0.00000 3.12204 D48 1.11187 0.00000 -0.00002 0.00002 0.00000 1.11187 D49 1.13179 0.00000 -0.00002 0.00001 -0.00001 1.13178 D50 -1.05735 0.00000 -0.00002 0.00001 -0.00001 -1.05736 D51 -3.06752 0.00000 -0.00002 0.00001 -0.00001 -3.06753 D52 -3.11572 0.00000 -0.00001 0.00000 -0.00001 -3.11573 D53 0.97832 0.00000 -0.00001 0.00000 0.00000 0.97831 D54 -1.03185 0.00000 -0.00001 0.00000 0.00000 -1.03186 D55 0.96190 0.00000 0.00006 -0.00002 0.00004 0.96195 D56 -1.13965 0.00000 0.00006 -0.00003 0.00003 -1.13962 D57 3.11267 0.00000 0.00005 -0.00002 0.00002 3.11270 D58 -3.13065 0.00000 0.00004 -0.00002 0.00001 -3.13064 D59 1.05098 0.00000 0.00004 -0.00004 0.00000 1.05098 D60 -0.97988 0.00000 0.00002 -0.00003 -0.00001 -0.97989 D61 -1.12047 0.00000 0.00004 -0.00002 0.00002 -1.12045 D62 3.06117 0.00000 0.00004 -0.00004 0.00001 3.06117 D63 1.03030 0.00000 0.00003 -0.00003 0.00000 1.03030 D64 1.08996 0.00000 -0.00015 0.00021 0.00006 1.09002 D65 -1.08416 0.00000 -0.00013 0.00021 0.00008 -1.08408 D66 -3.13950 0.00000 -0.00014 0.00021 0.00008 -3.13942 D67 -1.23758 0.00000 -0.00014 0.00002 -0.00011 -1.23769 D68 0.87646 0.00000 -0.00011 0.00003 -0.00008 0.87638 D69 2.96093 0.00000 -0.00013 0.00002 -0.00011 2.96082 D70 2.96256 0.00000 -0.00013 0.00002 -0.00012 2.96245 D71 -1.20659 0.00000 -0.00010 0.00002 -0.00008 -1.20667 D72 0.87789 0.00000 -0.00012 0.00001 -0.00011 0.87777 D73 0.91146 0.00000 -0.00012 -0.00002 -0.00014 0.91132 D74 3.02550 0.00000 -0.00009 -0.00002 -0.00011 3.02539 D75 -1.17322 0.00000 -0.00011 -0.00003 -0.00014 -1.17336 D76 1.10605 -0.00001 0.00031 -0.00020 0.00011 1.10616 D77 -3.09140 -0.00001 0.00027 -0.00019 0.00008 -3.09132 D78 -1.00876 0.00000 0.00030 -0.00018 0.00012 -1.00864 D79 -3.08823 0.00000 0.00032 -0.00019 0.00013 -3.08810 D80 -1.00250 0.00000 0.00028 -0.00018 0.00010 -1.00240 D81 1.08014 0.00000 0.00031 -0.00017 0.00014 1.08028 D82 -1.03771 0.00000 0.00033 -0.00018 0.00014 -1.03756 D83 1.04802 0.00000 0.00029 -0.00017 0.00011 1.04814 D84 3.13067 0.00000 0.00031 -0.00016 0.00015 3.13082 D85 0.97134 0.00000 0.00037 -0.00021 0.00016 0.97150 D86 3.05265 0.00000 0.00035 -0.00021 0.00014 3.05279 D87 -1.15030 0.00000 0.00033 -0.00019 0.00015 -1.15016 D88 -1.15597 0.00000 0.00034 -0.00018 0.00016 -1.15581 D89 0.92535 0.00000 0.00033 -0.00018 0.00014 0.92549 D90 3.00558 0.00000 0.00031 -0.00017 0.00014 3.00572 D91 3.08767 0.00000 0.00034 -0.00020 0.00014 3.08781 D92 -1.11420 0.00000 0.00032 -0.00020 0.00012 -1.11408 D93 0.96603 0.00000 0.00031 -0.00018 0.00012 0.96616 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.062405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032176 -0.037694 0.009037 2 6 0 0.003311 -0.003354 1.543089 3 6 0 1.466836 0.035517 2.003067 4 6 0 2.269019 -1.144668 1.453387 5 6 0 2.224557 -1.176388 -0.066851 6 6 0 0.783721 -1.204136 -0.553373 7 1 0 0.329447 -2.150821 -0.231313 8 1 0 0.770201 -1.196917 -1.645322 9 8 0 2.984212 -2.249932 -0.599925 10 1 0 2.595834 -3.075215 -0.292222 11 1 0 2.711901 -0.274526 -0.452399 12 1 0 1.848538 -2.084700 1.834628 13 1 0 3.308690 -1.098412 1.784227 14 1 0 1.534570 0.044080 3.091996 15 1 0 1.928409 0.964358 1.650088 16 6 0 -0.874587 1.113682 2.174475 17 6 0 -2.287392 1.072833 1.578857 18 1 0 -2.301889 1.409822 0.541467 19 1 0 -2.701555 0.061025 1.615876 20 1 0 -2.951820 1.728387 2.146301 21 6 0 -0.999574 0.876147 3.684982 22 1 0 -0.036892 0.943505 4.193126 23 1 0 -1.656614 1.626830 4.130399 24 1 0 -1.427253 -0.108707 3.890777 25 6 0 -0.286107 2.510164 1.943996 26 1 0 -0.124784 2.711409 0.882620 27 1 0 -0.975358 3.269143 2.322214 28 1 0 0.663630 2.640137 2.465770 29 1 0 -0.424086 -0.955539 1.891575 30 1 0 -1.057732 -0.121723 -0.351872 31 1 0 0.368296 0.902445 -0.387694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534846 0.000000 3 C 2.495707 1.534600 0.000000 4 C 2.933774 2.538518 1.529210 0.000000 5 C 2.528879 2.983597 2.515436 1.521218 0.000000 6 C 1.530549 2.538911 2.922119 2.497345 1.521014 7 H 2.157277 2.804725 3.326588 2.759076 2.137290 8 H 2.173594 3.489796 3.913431 3.442554 2.146426 9 O 3.789911 4.304114 3.781703 2.439098 1.419063 10 H 4.027869 4.418809 4.027362 2.623160 1.947866 11 H 2.792664 3.375199 2.770492 2.141334 1.095220 12 H 3.325673 2.796759 2.160877 1.098094 2.140571 13 H 3.929098 3.490391 2.173962 1.092022 2.146605 14 H 3.459193 2.178559 1.091067 2.153504 3.456000 15 H 2.746097 2.157295 1.095623 2.145390 2.760141 16 C 2.593153 1.554710 2.583424 3.937305 4.457876 17 C 2.963714 2.531161 3.917934 5.068918 5.303304 18 H 2.744154 2.883446 4.269459 5.315093 5.248547 19 H 3.117252 2.706610 4.186413 5.117294 5.350639 20 H 4.026320 3.477871 4.734009 5.999311 6.334875 21 C 3.909416 2.523292 3.101399 4.443805 5.355760 22 H 4.297601 2.814401 2.807490 4.145342 5.268349 23 H 4.732342 3.479515 4.100458 5.500744 6.366979 24 H 4.125431 2.751227 3.458324 4.547143 5.489852 25 C 3.209381 2.561691 3.033179 4.486330 4.892607 26 H 2.886051 2.796885 3.308936 4.574429 4.640676 27 H 4.144339 3.503436 4.064788 5.546401 5.975770 28 H 3.700062 2.876701 2.764648 4.234022 4.839063 29 H 2.130723 1.100349 2.137805 2.735067 3.301441 30 H 1.090450 2.175017 3.455996 3.920796 3.459332 31 H 1.096191 2.163703 2.770216 3.345593 2.805386 6 7 8 9 10 6 C 0.000000 7 H 1.098317 0.000000 8 H 1.092056 1.761709 0.000000 9 O 2.436805 2.682066 2.665247 0.000000 10 H 2.617803 2.448413 2.948190 0.962607 0.000000 11 H 2.142954 3.040633 2.458469 1.999536 2.807666 12 H 2.758945 2.565175 3.749803 2.691488 2.462329 13 H 3.442532 3.747781 4.267955 2.667483 2.954243 14 H 3.925626 4.161046 4.956462 4.581947 4.723263 15 H 3.296653 3.975009 4.107588 4.063119 4.531685 16 C 3.945050 4.230189 4.757630 5.822502 5.972878 17 C 4.377525 4.529515 4.989585 6.601338 6.674814 18 H 4.189563 4.494362 4.584197 6.529888 6.693152 19 H 4.295744 4.182265 4.926552 6.525201 6.445089 20 H 5.462801 5.609636 6.065248 7.655407 7.732881 21 C 5.046917 5.125056 5.986805 6.633502 6.660208 22 H 5.273995 5.411536 6.270588 6.503726 6.572648 23 H 5.992272 6.102427 6.871821 7.677403 7.729949 24 H 5.083192 4.924211 6.054865 6.649231 6.517889 25 C 4.601892 5.180314 5.267013 6.310707 6.671035 26 H 4.268367 5.008838 4.739884 6.039760 6.501310 27 H 5.601213 6.131804 6.223664 7.394408 7.735603 28 H 4.889590 5.508105 5.624537 6.220640 6.633640 29 H 2.738315 2.550130 3.740885 4.415826 4.287413 30 H 2.145499 2.460902 2.484027 4.574726 4.698427 31 H 2.153534 3.057515 2.480014 4.101894 4.559914 11 12 13 14 15 11 H 0.000000 12 H 3.041812 0.000000 13 H 2.457121 1.762768 0.000000 14 H 3.748380 2.492239 2.482549 0.000000 15 H 2.563034 3.055682 2.485597 1.755312 0.000000 16 C 4.657304 4.214327 4.748206 2.791045 2.855533 17 C 5.561862 5.209736 6.006049 4.237372 4.217798 18 H 5.381718 5.577633 6.270111 4.805088 4.395783 19 H 5.804813 5.035408 6.123372 4.485975 4.717388 20 H 6.545429 6.138421 6.878654 4.884560 4.964535 21 C 5.676003 4.505792 5.106162 2.732371 3.566744 22 H 5.533567 4.276375 4.600559 2.119185 3.214014 23 H 6.610682 5.597509 6.130719 3.710396 4.409445 24 H 6.001939 4.343168 5.276953 3.071448 4.175240 25 C 4.741862 5.067686 5.096068 3.273276 2.716612 26 H 4.329535 5.272854 5.207339 3.840500 2.802998 27 H 5.818242 6.072542 6.141501 4.158525 3.767711 28 H 4.605039 4.911866 4.630075 2.808951 2.252385 29 H 3.973966 2.538319 3.737051 2.505311 3.046072 30 H 3.774068 4.132852 4.958072 4.313670 3.755590 31 H 2.623344 4.006603 4.167324 3.768983 2.567166 16 17 18 19 20 16 C 0.000000 17 C 1.533770 0.000000 18 H 2.188974 1.090848 0.000000 19 H 2.181268 1.093918 1.770124 0.000000 20 H 2.166461 1.092340 1.760507 1.767506 0.000000 21 C 1.534170 2.476474 3.444201 2.800422 2.627759 22 H 2.192178 3.451938 4.322300 3.810697 3.647237 23 H 2.168069 2.686105 3.652931 3.141094 2.371606 24 H 2.178386 2.735114 3.780052 2.613011 2.956757 25 C 1.532837 2.490861 2.690951 3.455478 2.785342 26 H 2.187195 2.801169 2.559356 3.768547 3.248900 27 H 2.162866 2.664168 2.896173 3.710887 2.512225 28 H 2.186556 3.457107 3.743117 4.324188 3.742302 29 H 2.136507 2.772003 3.308152 2.509239 3.695644 30 H 2.818190 2.582003 2.166013 2.570522 3.640239 31 H 2.855537 3.308932 2.872396 3.761152 4.257520 21 22 23 24 25 21 C 0.000000 22 H 1.090643 0.000000 23 H 1.092531 1.759081 0.000000 24 H 1.093251 1.769652 1.766950 0.000000 25 C 2.492003 2.752293 2.727440 3.456972 0.000000 26 H 3.462178 3.754019 3.751117 4.324175 1.092265 27 H 2.753934 3.128837 2.535909 3.751595 1.092778 28 H 2.713740 2.520525 3.030068 3.736118 1.091395 29 H 2.627274 3.008891 3.633193 2.391710 3.468845 30 H 4.158764 4.778476 4.848386 4.258730 3.576764 31 H 4.296330 4.598889 5.003814 4.748867 2.906851 26 27 28 29 30 26 H 0.000000 27 H 1.762660 0.000000 28 H 1.770040 1.761402 0.000000 29 H 3.814982 4.282206 3.800225 0.000000 30 H 3.228157 4.319200 4.304656 2.475846 0.000000 31 H 2.264769 3.840608 3.353961 3.045495 1.756063 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271808 1.256408 0.195158 2 6 0 -0.455566 0.006998 -0.320257 3 6 0 0.271279 -1.239288 0.202683 4 6 0 1.747147 -1.248821 -0.197575 5 6 0 2.460483 -0.005152 0.310898 6 6 0 1.754863 1.248471 -0.183081 7 1 0 1.848703 1.288458 -1.276650 8 1 0 2.262057 2.129925 0.214889 9 8 0 3.838572 -0.005331 -0.027646 10 1 0 3.912595 0.003393 -0.987363 11 1 0 2.444724 -0.012973 1.405977 12 1 0 1.831299 -1.276612 -1.292086 13 1 0 2.250756 -2.137928 0.187623 14 1 0 -0.207733 -2.151245 -0.156911 15 1 0 0.207331 -1.258437 1.296270 16 6 0 -1.983924 -0.001757 -0.035355 17 6 0 -2.611426 1.322689 -0.487609 18 1 0 -2.321743 2.152260 0.158800 19 1 0 -2.317526 1.568403 -1.512257 20 1 0 -3.700945 1.249475 -0.459396 21 6 0 -2.648919 -1.128866 -0.836032 22 1 0 -2.292959 -2.114229 -0.532954 23 1 0 -3.730462 -1.111433 -0.682462 24 1 0 -2.459987 -1.010789 -1.906340 25 6 0 -2.292925 -0.207487 1.451852 26 1 0 -1.796893 0.539514 2.075538 27 1 0 -3.368565 -0.117211 1.622182 28 1 0 -1.988267 -1.197671 1.795164 29 1 0 -0.353348 0.009881 -1.415844 30 1 0 -0.186269 2.162119 -0.203506 31 1 0 0.181734 1.308583 1.286396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578052 0.6021438 0.5472166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5541423826 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.62D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000003 -0.000009 Ang= 0.02 deg. 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(RM062X) = -468.266591880 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006932 -0.000002592 -0.000003590 2 6 0.000005701 0.000002745 0.000005157 3 6 -0.000000878 0.000001950 -0.000005260 4 6 0.000004164 0.000008068 0.000002964 5 6 0.000000815 0.000002588 -0.000001066 6 6 0.000003528 -0.000005743 0.000001998 7 1 0.000004115 -0.000003432 0.000005820 8 1 -0.000001673 -0.000006461 0.000001842 9 8 0.000007078 0.000003585 0.000007022 10 1 0.000005007 0.000001898 0.000002364 11 1 -0.000002648 0.000002324 -0.000004511 12 1 0.000007205 0.000005479 0.000003311 13 1 0.000004031 0.000010383 -0.000001038 14 1 0.000005868 0.000007571 -0.000001442 15 1 -0.000000901 0.000005528 -0.000003998 16 6 -0.000001877 -0.000002515 0.000001571 17 6 -0.000001639 -0.000006283 -0.000001371 18 1 -0.000005712 -0.000008919 0.000001240 19 1 0.000001018 -0.000009056 0.000005720 20 1 -0.000003425 -0.000007799 0.000001697 21 6 -0.000001123 0.000000818 0.000000621 22 1 0.000001073 0.000009112 -0.000002191 23 1 0.000000214 0.000002232 -0.000000885 24 1 0.000004828 0.000001026 0.000003546 25 6 -0.000002261 0.000002475 -0.000005528 26 1 -0.000009402 -0.000001617 -0.000004936 27 1 -0.000007642 -0.000000709 -0.000006322 28 1 -0.000007206 0.000005448 -0.000007082 29 1 0.000002949 -0.000000657 0.000002611 30 1 -0.000001094 -0.000009746 0.000003251 31 1 -0.000003179 -0.000007700 -0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010383 RMS 0.000004686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005515 RMS 0.000001224 Search for a local minimum. Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.24D-07 DEPred=-1.06D-08 R= 2.11D+01 Trust test= 2.11D+01 RLast= 2.31D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 1 1 0 Eigenvalues --- 0.00048 0.00319 0.00342 0.00454 0.00554 Eigenvalues --- 0.00608 0.00725 0.01103 0.01816 0.02078 Eigenvalues --- 0.03613 0.03794 0.03937 0.04230 0.04264 Eigenvalues --- 0.04648 0.04876 0.04904 0.04999 0.05178 Eigenvalues --- 0.05355 0.05390 0.05526 0.05557 0.05565 Eigenvalues --- 0.05603 0.05632 0.05759 0.05899 0.06195 Eigenvalues --- 0.06410 0.07858 0.08132 0.08193 0.08246 Eigenvalues --- 0.08375 0.08814 0.09430 0.12032 0.13549 Eigenvalues --- 0.14765 0.15139 0.15728 0.15897 0.15976 Eigenvalues --- 0.15998 0.16000 0.16029 0.16039 0.16082 Eigenvalues --- 0.16157 0.16244 0.16832 0.17491 0.20849 Eigenvalues --- 0.21956 0.26161 0.27572 0.28178 0.28767 Eigenvalues --- 0.28985 0.29251 0.29541 0.29888 0.31124 Eigenvalues --- 0.31510 0.33579 0.33757 0.33832 0.33898 Eigenvalues --- 0.34092 0.34171 0.34274 0.34346 0.34355 Eigenvalues --- 0.34412 0.34458 0.34512 0.34552 0.34603 Eigenvalues --- 0.34708 0.34848 0.34993 0.35404 0.36855 Eigenvalues --- 0.42643 0.54857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.30820845D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.74029 0.17581 0.08548 -0.01721 0.01562 Iteration 1 RMS(Cart)= 0.00007248 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90044 0.00001 0.00001 0.00001 0.00002 2.90046 R2 2.89232 0.00000 0.00000 0.00000 0.00001 2.89233 R3 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R4 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 R5 2.89997 0.00000 -0.00001 0.00000 -0.00001 2.89997 R6 2.93798 0.00001 0.00001 -0.00001 0.00001 2.93798 R7 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 R8 2.88979 0.00000 0.00000 -0.00002 -0.00001 2.88978 R9 2.06182 0.00000 0.00000 0.00000 0.00000 2.06182 R10 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R11 2.87469 0.00000 0.00000 0.00000 0.00000 2.87469 R12 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R13 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R14 2.87430 0.00000 0.00000 0.00000 0.00000 2.87430 R15 2.68164 0.00000 0.00000 0.00000 0.00000 2.68164 R16 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R19 1.81906 0.00000 0.00000 0.00000 0.00000 1.81906 R20 2.89840 0.00000 0.00000 0.00000 0.00000 2.89841 R21 2.89916 0.00000 0.00000 0.00000 0.00000 2.89916 R22 2.89664 0.00000 0.00001 0.00000 0.00001 2.89665 R23 2.06140 0.00000 0.00000 -0.00002 -0.00001 2.06139 R24 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R25 2.06422 0.00000 0.00000 0.00000 0.00000 2.06423 R26 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R27 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R28 2.06594 0.00000 0.00000 -0.00001 -0.00001 2.06594 R29 2.06408 0.00000 0.00000 0.00000 -0.00001 2.06408 R30 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R31 2.06244 0.00000 0.00000 -0.00001 -0.00001 2.06243 A1 1.95195 0.00000 0.00000 0.00000 0.00000 1.95195 A2 1.93293 0.00000 -0.00001 0.00001 0.00001 1.93294 A3 1.91144 0.00000 0.00000 -0.00001 0.00000 1.91144 A4 1.89759 0.00000 0.00000 0.00000 0.00000 1.89758 A5 1.90274 0.00000 -0.00001 -0.00001 -0.00002 1.90272 A6 1.86491 0.00000 0.00001 0.00001 0.00002 1.86493 A7 1.89885 0.00000 0.00001 -0.00001 0.00000 1.89885 A8 1.99207 0.00000 0.00000 0.00002 0.00002 1.99209 A9 1.86314 0.00000 -0.00002 -0.00001 -0.00002 1.86312 A10 1.98078 0.00000 0.00002 -0.00001 0.00001 1.98079 A11 1.87279 0.00000 0.00000 0.00000 0.00000 1.87278 A12 1.84813 0.00000 -0.00002 0.00000 -0.00001 1.84812 A13 1.95302 0.00000 0.00001 0.00000 0.00001 1.95303 A14 1.93752 0.00000 0.00000 0.00001 0.00001 1.93753 A15 1.90359 0.00000 0.00001 0.00000 0.00001 1.90359 A16 1.90947 0.00000 -0.00001 0.00000 -0.00001 1.90946 A17 1.89386 0.00000 0.00000 0.00001 0.00000 1.89387 A18 1.86370 0.00000 0.00000 -0.00001 -0.00001 1.86369 A19 1.93905 0.00000 0.00001 0.00000 0.00001 1.93905 A20 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A21 1.93674 0.00000 -0.00001 0.00001 0.00000 1.93674 A22 1.89433 0.00000 -0.00001 0.00000 -0.00001 1.89432 A23 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A24 1.87092 0.00000 0.00000 0.00000 0.00000 1.87092 A25 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A26 1.95577 0.00000 0.00000 -0.00002 -0.00001 1.95576 A27 1.89824 0.00000 0.00000 0.00001 0.00001 1.89825 A28 1.95319 0.00000 0.00000 0.00001 0.00001 1.95320 A29 1.90069 0.00000 0.00000 0.00000 0.00000 1.90068 A30 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 A31 1.95361 0.00000 0.00000 0.00000 -0.00001 1.95360 A32 1.90568 0.00000 0.00000 0.00000 0.00000 1.90568 A33 1.93455 0.00000 0.00000 0.00000 0.00000 1.93454 A34 1.88992 0.00000 0.00000 0.00001 0.00001 1.88993 A35 1.90863 0.00000 0.00000 0.00000 0.00001 1.90864 A36 1.86897 0.00000 0.00000 0.00000 0.00000 1.86897 A37 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865 A38 1.92122 0.00000 -0.00001 0.00000 0.00000 1.92121 A39 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A40 1.95705 0.00000 0.00002 -0.00001 0.00002 1.95707 A41 1.87882 0.00000 0.00000 -0.00002 -0.00002 1.87881 A42 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A43 1.89692 0.00000 -0.00002 0.00002 0.00000 1.89693 A44 1.95338 0.00000 0.00000 0.00001 0.00002 1.95340 A45 1.93932 0.00000 0.00000 -0.00001 -0.00001 1.93931 A46 1.92045 0.00000 0.00000 -0.00001 -0.00001 1.92044 A47 1.88903 0.00000 0.00000 0.00001 0.00001 1.88904 A48 1.87605 0.00000 0.00000 0.00000 0.00000 1.87605 A49 1.88307 0.00000 0.00000 0.00000 0.00000 1.88306 A50 1.95762 0.00000 -0.00001 -0.00001 -0.00001 1.95761 A51 1.92199 0.00000 0.00000 0.00000 0.00000 1.92198 A52 1.93552 0.00000 0.00000 0.00000 0.00001 1.93552 A53 1.87386 0.00000 0.00000 0.00000 -0.00001 1.87386 A54 1.88939 0.00000 0.00001 0.00000 0.00001 1.88940 A55 1.88280 0.00000 0.00000 0.00000 0.00001 1.88281 A56 1.95052 0.00000 0.00000 -0.00001 0.00000 1.95052 A57 1.91619 0.00000 -0.00001 0.00000 0.00000 1.91619 A58 1.95055 0.00000 0.00000 0.00000 0.00001 1.95056 A59 1.87707 0.00000 -0.00001 0.00000 -0.00001 1.87707 A60 1.89030 0.00000 0.00001 0.00000 0.00001 1.89031 A61 1.87621 0.00000 0.00000 0.00000 -0.00001 1.87620 D1 0.96717 0.00000 -0.00001 0.00001 -0.00001 0.96717 D2 -3.08423 0.00000 0.00002 0.00000 0.00003 -3.08420 D3 -1.04870 0.00000 -0.00001 0.00001 0.00001 -1.04870 D4 3.08673 0.00000 -0.00002 0.00001 -0.00001 3.08672 D5 -0.96468 0.00000 0.00002 0.00001 0.00003 -0.96465 D6 1.07085 0.00000 -0.00001 0.00002 0.00001 1.07086 D7 -1.14408 0.00000 0.00000 0.00003 0.00002 -1.14406 D8 1.08770 0.00000 0.00003 0.00002 0.00006 1.08776 D9 3.12323 0.00000 0.00000 0.00003 0.00004 3.12327 D10 -0.97812 0.00000 -0.00001 0.00000 -0.00001 -0.97813 D11 1.11424 0.00000 -0.00001 0.00001 0.00000 1.11424 D12 -3.11416 0.00000 -0.00001 0.00000 -0.00001 -3.11417 D13 -3.11795 0.00000 0.00000 -0.00001 -0.00001 -3.11797 D14 -1.02559 0.00000 0.00000 -0.00001 -0.00001 -1.02560 D15 1.02919 0.00000 0.00000 -0.00001 -0.00001 1.02918 D16 1.13817 0.00000 -0.00001 -0.00001 -0.00002 1.13815 D17 -3.05265 0.00000 -0.00001 -0.00001 -0.00002 -3.05267 D18 -0.99787 0.00000 -0.00001 -0.00002 -0.00002 -0.99789 D19 -0.98640 0.00000 0.00003 -0.00002 0.00002 -0.98639 D20 -3.12525 0.00000 0.00004 -0.00002 0.00002 -3.12523 D21 1.10912 0.00000 0.00004 -0.00001 0.00003 1.10915 D22 3.05864 0.00000 0.00001 -0.00003 -0.00002 3.05861 D23 0.91979 0.00000 0.00002 -0.00003 -0.00002 0.91977 D24 -1.12902 0.00000 0.00001 -0.00002 -0.00001 -1.12903 D25 1.02323 0.00000 0.00002 -0.00003 -0.00001 1.02322 D26 -1.11562 0.00000 0.00003 -0.00003 -0.00001 -1.11562 D27 3.11876 0.00000 0.00002 -0.00002 0.00000 3.11876 D28 0.87348 0.00000 0.00004 -0.00014 -0.00009 0.87338 D29 2.93620 0.00000 0.00004 -0.00015 -0.00011 2.93608 D30 -1.23936 0.00000 0.00003 -0.00013 -0.00010 -1.23946 D31 3.06266 0.00000 0.00008 -0.00014 -0.00006 3.06259 D32 -1.15781 0.00000 0.00007 -0.00015 -0.00008 -1.15789 D33 0.94982 0.00000 0.00007 -0.00013 -0.00007 0.94975 D34 -1.17073 0.00000 0.00007 -0.00014 -0.00007 -1.17079 D35 0.89200 0.00000 0.00007 -0.00016 -0.00009 0.89191 D36 2.99962 0.00000 0.00007 -0.00014 -0.00007 2.99955 D37 1.00752 0.00000 -0.00003 0.00002 -0.00001 1.00751 D38 -1.08555 0.00000 -0.00002 0.00002 0.00000 -1.08556 D39 3.13497 0.00000 -0.00002 0.00002 0.00000 3.13497 D40 -3.12093 0.00000 -0.00002 0.00002 0.00000 -3.12093 D41 1.06919 0.00000 -0.00002 0.00002 0.00000 1.06919 D42 -0.99348 0.00000 -0.00002 0.00002 0.00000 -0.99347 D43 -1.09369 0.00000 -0.00004 0.00002 -0.00002 -1.09371 D44 3.09642 0.00000 -0.00004 0.00002 -0.00002 3.09641 D45 1.03376 0.00000 -0.00003 0.00002 -0.00002 1.03375 D46 -0.97201 0.00000 0.00000 -0.00001 0.00000 -0.97201 D47 3.12204 0.00000 0.00000 0.00000 0.00000 3.12204 D48 1.11187 0.00000 0.00000 0.00000 0.00000 1.11186 D49 1.13178 0.00000 0.00000 -0.00001 -0.00001 1.13177 D50 -1.05736 0.00000 0.00000 -0.00001 -0.00001 -1.05737 D51 -3.06753 0.00000 0.00000 0.00000 -0.00001 -3.06754 D52 -3.11573 0.00000 0.00000 -0.00001 -0.00001 -3.11574 D53 0.97831 0.00000 0.00000 -0.00001 -0.00001 0.97831 D54 -1.03186 0.00000 0.00000 -0.00001 -0.00001 -1.03187 D55 0.96195 0.00000 0.00002 -0.00001 0.00001 0.96196 D56 -1.13962 0.00000 0.00001 0.00000 0.00001 -1.13961 D57 3.11270 0.00000 0.00001 0.00000 0.00001 3.11270 D58 -3.13064 0.00000 0.00002 -0.00002 0.00000 -3.13064 D59 1.05098 0.00000 0.00002 -0.00002 0.00000 1.05098 D60 -0.97989 0.00000 0.00001 -0.00002 -0.00001 -0.97989 D61 -1.12045 0.00000 0.00002 -0.00002 0.00000 -1.12045 D62 3.06117 0.00000 0.00002 -0.00002 0.00000 3.06117 D63 1.03030 0.00000 0.00001 -0.00002 -0.00001 1.03030 D64 1.09002 0.00000 -0.00007 0.00020 0.00013 1.09015 D65 -1.08408 0.00000 -0.00007 0.00021 0.00014 -1.08394 D66 -3.13942 0.00000 -0.00006 0.00021 0.00014 -3.13928 D67 -1.23769 0.00000 0.00001 -0.00014 -0.00013 -1.23782 D68 0.87638 0.00000 0.00002 -0.00013 -0.00011 0.87627 D69 2.96082 0.00000 0.00001 -0.00014 -0.00013 2.96069 D70 2.96245 0.00000 0.00002 -0.00014 -0.00012 2.96233 D71 -1.20667 0.00000 0.00002 -0.00012 -0.00010 -1.20677 D72 0.87777 0.00000 0.00001 -0.00013 -0.00012 0.87765 D73 0.91132 0.00000 0.00004 -0.00015 -0.00011 0.91121 D74 3.02539 0.00000 0.00004 -0.00013 -0.00010 3.02529 D75 -1.17336 0.00000 0.00003 -0.00014 -0.00011 -1.17347 D76 1.10616 0.00000 0.00009 0.00002 0.00011 1.10628 D77 -3.09132 0.00000 0.00008 0.00001 0.00009 -3.09123 D78 -1.00864 0.00000 0.00008 0.00002 0.00011 -1.00853 D79 -3.08810 0.00000 0.00008 0.00002 0.00010 -3.08800 D80 -1.00240 0.00000 0.00007 0.00001 0.00008 -1.00232 D81 1.08028 0.00000 0.00008 0.00002 0.00009 1.08038 D82 -1.03756 0.00000 0.00008 0.00001 0.00009 -1.03747 D83 1.04814 0.00000 0.00006 0.00001 0.00007 1.04821 D84 3.13082 0.00000 0.00007 0.00002 0.00008 3.13090 D85 0.97150 0.00000 0.00007 -0.00008 -0.00001 0.97149 D86 3.05279 0.00000 0.00006 -0.00008 -0.00002 3.05277 D87 -1.15016 0.00000 0.00006 -0.00008 -0.00002 -1.15018 D88 -1.15581 0.00000 0.00007 -0.00008 -0.00001 -1.15582 D89 0.92549 0.00000 0.00006 -0.00008 -0.00002 0.92547 D90 3.00572 0.00000 0.00005 -0.00008 -0.00003 3.00570 D91 3.08781 0.00000 0.00007 -0.00006 0.00001 3.08782 D92 -1.11408 0.00000 0.00006 -0.00007 0.00000 -1.11408 D93 0.96616 0.00000 0.00006 -0.00007 -0.00001 0.96615 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.885950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5547 -DE/DX = 0.0 ! ! R7 R(2,29) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5212 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,13) 1.092 -DE/DX = 0.0 ! ! R14 R(5,6) 1.521 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4191 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0952 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0983 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9626 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5338 -DE/DX = 0.0 ! ! R21 R(16,21) 1.5342 -DE/DX = 0.0 ! ! R22 R(16,25) 1.5328 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0908 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0939 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0923 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0906 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0925 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0933 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0923 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0928 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8386 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.7487 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.5176 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.7237 -DE/DX = 0.0 ! ! A5 A(6,1,31) 109.0187 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.8515 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.796 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.1371 -DE/DX = 0.0 ! ! A9 A(1,2,29) 106.7502 -DE/DX = 0.0 ! ! A10 A(3,2,16) 113.4901 -DE/DX = 0.0 ! ! A11 A(3,2,29) 107.3027 -DE/DX = 0.0 ! ! A12 A(16,2,29) 105.8902 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8999 -DE/DX = 0.0 ! ! A14 A(2,3,14) 111.0115 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.0676 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.4048 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.5104 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.7822 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0992 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.573 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.9673 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.5371 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.3584 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.1959 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.3484 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.0576 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.7612 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.9096 -DE/DX = 0.0 ! ! A29 A(6,5,11) 108.9012 -DE/DX = 0.0 ! ! A30 A(9,5,11) 104.6261 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.9337 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.1873 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.8414 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.2845 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.3564 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0844 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.2117 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0776 -DE/DX = 0.0 ! ! A39 A(2,16,21) 109.5487 -DE/DX = 0.0 ! ! A40 A(2,16,25) 112.1308 -DE/DX = 0.0 ! ! A41 A(17,16,21) 107.6487 -DE/DX = 0.0 ! ! A42 A(17,16,25) 108.6333 -DE/DX = 0.0 ! ! A43 A(21,16,25) 108.6857 -DE/DX = 0.0 ! ! A44 A(16,17,18) 111.9205 -DE/DX = 0.0 ! ! A45 A(16,17,19) 111.1148 -DE/DX = 0.0 ! ! A46 A(16,17,20) 110.0338 -DE/DX = 0.0 ! ! A47 A(18,17,19) 108.2333 -DE/DX = 0.0 ! ! A48 A(18,17,20) 107.4899 -DE/DX = 0.0 ! ! A49 A(19,17,20) 107.8918 -DE/DX = 0.0 ! ! A50 A(16,21,22) 112.1636 -DE/DX = 0.0 ! ! A51 A(16,21,23) 110.1217 -DE/DX = 0.0 ! ! A52 A(16,21,24) 110.8969 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.3644 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.2542 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.8766 -DE/DX = 0.0 ! ! A56 A(16,25,26) 111.7568 -DE/DX = 0.0 ! ! A57 A(16,25,27) 109.7896 -DE/DX = 0.0 ! ! A58 A(16,25,28) 111.7585 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.5482 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.3061 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.4989 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.4149 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -176.7136 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -60.0864 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 176.8564 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -55.272 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) 61.3552 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -65.5509 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) 62.3207 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 178.9479 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -56.0423 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 63.8412 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.4282 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -178.6456 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) -58.762 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 58.9685 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 65.2124 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -174.904 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) -57.1735 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -56.5168 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -179.0638 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 63.5481 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 175.2469 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 52.6999 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) -64.6882 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 58.6269 -DE/DX = 0.0 ! ! D26 D(29,2,3,14) -63.9201 -DE/DX = 0.0 ! ! D27 D(29,2,3,15) 178.6918 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 50.0465 -DE/DX = 0.0 ! ! D29 D(1,2,16,21) 168.2317 -DE/DX = 0.0 ! ! D30 D(1,2,16,25) -71.0101 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) 175.4772 -DE/DX = 0.0 ! ! D32 D(3,2,16,21) -66.3376 -DE/DX = 0.0 ! ! D33 D(3,2,16,25) 54.4206 -DE/DX = 0.0 ! ! D34 D(29,2,16,17) -67.0776 -DE/DX = 0.0 ! ! D35 D(29,2,16,21) 51.1076 -DE/DX = 0.0 ! ! D36 D(29,2,16,25) 171.8658 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 57.7264 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) -62.1977 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 179.6205 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -178.816 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) 61.2599 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -56.9219 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -62.6639 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) 177.4121 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 59.2302 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -55.6918 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) 178.8798 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 63.7054 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) 64.8463 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) -60.5821 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) -175.7565 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) -178.5183 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 56.0533 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -59.1211 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 55.1155 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -65.2954 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 178.3444 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) -179.3722 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 60.2169 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -56.1433 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -64.1968 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 175.3923 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) 59.0321 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 62.4535 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -62.1131 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) -179.8757 -DE/DX = 0.0 ! ! D67 D(2,16,17,18) -70.9144 -DE/DX = 0.0 ! ! D68 D(2,16,17,19) 50.2129 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 169.6425 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 169.7358 -DE/DX = 0.0 ! ! D71 D(21,16,17,19) -69.1369 -DE/DX = 0.0 ! ! D72 D(21,16,17,20) 50.2927 -DE/DX = 0.0 ! ! D73 D(25,16,17,18) 52.2147 -DE/DX = 0.0 ! ! D74 D(25,16,17,19) 173.3421 -DE/DX = 0.0 ! ! D75 D(25,16,17,20) -67.2284 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 63.3785 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) -177.1196 -DE/DX = 0.0 ! ! D78 D(2,16,21,24) -57.7907 -DE/DX = 0.0 ! ! D79 D(17,16,21,22) -176.9351 -DE/DX = 0.0 ! ! D80 D(17,16,21,23) -57.4332 -DE/DX = 0.0 ! ! D81 D(17,16,21,24) 61.8957 -DE/DX = 0.0 ! ! D82 D(25,16,21,22) -59.4481 -DE/DX = 0.0 ! ! D83 D(25,16,21,23) 60.0539 -DE/DX = 0.0 ! ! D84 D(25,16,21,24) 179.3828 -DE/DX = 0.0 ! ! D85 D(2,16,25,26) 55.6627 -DE/DX = 0.0 ! ! D86 D(2,16,25,27) 174.912 -DE/DX = 0.0 ! ! D87 D(2,16,25,28) -65.8992 -DE/DX = 0.0 ! ! D88 D(17,16,25,26) -66.2228 -DE/DX = 0.0 ! ! D89 D(17,16,25,27) 53.0265 -DE/DX = 0.0 ! ! D90 D(17,16,25,28) 172.2153 -DE/DX = 0.0 ! ! D91 D(21,16,25,26) 176.9186 -DE/DX = 0.0 ! ! D92 D(21,16,25,27) -63.832 -DE/DX = 0.0 ! ! D93 D(21,16,25,28) 55.3567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032176 -0.037694 0.009037 2 6 0 0.003311 -0.003354 1.543089 3 6 0 1.466836 0.035517 2.003067 4 6 0 2.269019 -1.144668 1.453387 5 6 0 2.224557 -1.176388 -0.066851 6 6 0 0.783721 -1.204136 -0.553373 7 1 0 0.329447 -2.150821 -0.231313 8 1 0 0.770201 -1.196917 -1.645322 9 8 0 2.984212 -2.249932 -0.599925 10 1 0 2.595834 -3.075215 -0.292222 11 1 0 2.711901 -0.274526 -0.452399 12 1 0 1.848538 -2.084700 1.834628 13 1 0 3.308690 -1.098412 1.784227 14 1 0 1.534570 0.044080 3.091996 15 1 0 1.928409 0.964358 1.650088 16 6 0 -0.874587 1.113682 2.174475 17 6 0 -2.287392 1.072833 1.578857 18 1 0 -2.301889 1.409822 0.541467 19 1 0 -2.701555 0.061025 1.615876 20 1 0 -2.951820 1.728387 2.146301 21 6 0 -0.999574 0.876147 3.684982 22 1 0 -0.036892 0.943505 4.193126 23 1 0 -1.656614 1.626830 4.130399 24 1 0 -1.427253 -0.108707 3.890777 25 6 0 -0.286107 2.510164 1.943996 26 1 0 -0.124784 2.711409 0.882620 27 1 0 -0.975358 3.269143 2.322214 28 1 0 0.663630 2.640137 2.465770 29 1 0 -0.424086 -0.955539 1.891575 30 1 0 -1.057732 -0.121723 -0.351872 31 1 0 0.368296 0.902445 -0.387694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534846 0.000000 3 C 2.495707 1.534600 0.000000 4 C 2.933774 2.538518 1.529210 0.000000 5 C 2.528879 2.983597 2.515436 1.521218 0.000000 6 C 1.530549 2.538911 2.922119 2.497345 1.521014 7 H 2.157277 2.804725 3.326588 2.759076 2.137290 8 H 2.173594 3.489796 3.913431 3.442554 2.146426 9 O 3.789911 4.304114 3.781703 2.439098 1.419063 10 H 4.027869 4.418809 4.027362 2.623160 1.947866 11 H 2.792664 3.375199 2.770492 2.141334 1.095220 12 H 3.325673 2.796759 2.160877 1.098094 2.140571 13 H 3.929098 3.490391 2.173962 1.092022 2.146605 14 H 3.459193 2.178559 1.091067 2.153504 3.456000 15 H 2.746097 2.157295 1.095623 2.145390 2.760141 16 C 2.593153 1.554710 2.583424 3.937305 4.457876 17 C 2.963714 2.531161 3.917934 5.068918 5.303304 18 H 2.744154 2.883446 4.269459 5.315093 5.248547 19 H 3.117252 2.706610 4.186413 5.117294 5.350639 20 H 4.026320 3.477871 4.734009 5.999311 6.334875 21 C 3.909416 2.523292 3.101399 4.443805 5.355760 22 H 4.297601 2.814401 2.807490 4.145342 5.268349 23 H 4.732342 3.479515 4.100458 5.500744 6.366979 24 H 4.125431 2.751227 3.458324 4.547143 5.489852 25 C 3.209381 2.561691 3.033179 4.486330 4.892607 26 H 2.886051 2.796885 3.308936 4.574429 4.640676 27 H 4.144339 3.503436 4.064788 5.546401 5.975770 28 H 3.700062 2.876701 2.764648 4.234022 4.839063 29 H 2.130723 1.100349 2.137805 2.735067 3.301441 30 H 1.090450 2.175017 3.455996 3.920796 3.459332 31 H 1.096191 2.163703 2.770216 3.345593 2.805386 6 7 8 9 10 6 C 0.000000 7 H 1.098317 0.000000 8 H 1.092056 1.761709 0.000000 9 O 2.436805 2.682066 2.665247 0.000000 10 H 2.617803 2.448413 2.948190 0.962607 0.000000 11 H 2.142954 3.040633 2.458469 1.999536 2.807666 12 H 2.758945 2.565175 3.749803 2.691488 2.462329 13 H 3.442532 3.747781 4.267955 2.667483 2.954243 14 H 3.925626 4.161046 4.956462 4.581947 4.723263 15 H 3.296653 3.975009 4.107588 4.063119 4.531685 16 C 3.945050 4.230189 4.757630 5.822502 5.972878 17 C 4.377525 4.529515 4.989585 6.601338 6.674814 18 H 4.189563 4.494362 4.584197 6.529888 6.693152 19 H 4.295744 4.182265 4.926552 6.525201 6.445089 20 H 5.462801 5.609636 6.065248 7.655407 7.732881 21 C 5.046917 5.125056 5.986805 6.633502 6.660208 22 H 5.273995 5.411536 6.270588 6.503726 6.572648 23 H 5.992272 6.102427 6.871821 7.677403 7.729949 24 H 5.083192 4.924211 6.054865 6.649231 6.517889 25 C 4.601892 5.180314 5.267013 6.310707 6.671035 26 H 4.268367 5.008838 4.739884 6.039760 6.501310 27 H 5.601213 6.131804 6.223664 7.394408 7.735603 28 H 4.889590 5.508105 5.624537 6.220640 6.633640 29 H 2.738315 2.550130 3.740885 4.415826 4.287413 30 H 2.145499 2.460902 2.484027 4.574726 4.698427 31 H 2.153534 3.057515 2.480014 4.101894 4.559914 11 12 13 14 15 11 H 0.000000 12 H 3.041812 0.000000 13 H 2.457121 1.762768 0.000000 14 H 3.748380 2.492239 2.482549 0.000000 15 H 2.563034 3.055682 2.485597 1.755312 0.000000 16 C 4.657304 4.214327 4.748206 2.791045 2.855533 17 C 5.561862 5.209736 6.006049 4.237372 4.217798 18 H 5.381718 5.577633 6.270111 4.805088 4.395783 19 H 5.804813 5.035408 6.123372 4.485975 4.717388 20 H 6.545429 6.138421 6.878654 4.884560 4.964535 21 C 5.676003 4.505792 5.106162 2.732371 3.566744 22 H 5.533567 4.276375 4.600559 2.119185 3.214014 23 H 6.610682 5.597509 6.130719 3.710396 4.409445 24 H 6.001939 4.343168 5.276953 3.071448 4.175240 25 C 4.741862 5.067686 5.096068 3.273276 2.716612 26 H 4.329535 5.272854 5.207339 3.840500 2.802998 27 H 5.818242 6.072542 6.141501 4.158525 3.767711 28 H 4.605039 4.911866 4.630075 2.808951 2.252385 29 H 3.973966 2.538319 3.737051 2.505311 3.046072 30 H 3.774068 4.132852 4.958072 4.313670 3.755590 31 H 2.623344 4.006603 4.167324 3.768983 2.567166 16 17 18 19 20 16 C 0.000000 17 C 1.533770 0.000000 18 H 2.188974 1.090848 0.000000 19 H 2.181268 1.093918 1.770124 0.000000 20 H 2.166461 1.092340 1.760507 1.767506 0.000000 21 C 1.534170 2.476474 3.444201 2.800422 2.627759 22 H 2.192178 3.451938 4.322300 3.810697 3.647237 23 H 2.168069 2.686105 3.652931 3.141094 2.371606 24 H 2.178386 2.735114 3.780052 2.613011 2.956757 25 C 1.532837 2.490861 2.690951 3.455478 2.785342 26 H 2.187195 2.801169 2.559356 3.768547 3.248900 27 H 2.162866 2.664168 2.896173 3.710887 2.512225 28 H 2.186556 3.457107 3.743117 4.324188 3.742302 29 H 2.136507 2.772003 3.308152 2.509239 3.695644 30 H 2.818190 2.582003 2.166013 2.570522 3.640239 31 H 2.855537 3.308932 2.872396 3.761152 4.257520 21 22 23 24 25 21 C 0.000000 22 H 1.090643 0.000000 23 H 1.092531 1.759081 0.000000 24 H 1.093251 1.769652 1.766950 0.000000 25 C 2.492003 2.752293 2.727440 3.456972 0.000000 26 H 3.462178 3.754019 3.751117 4.324175 1.092265 27 H 2.753934 3.128837 2.535909 3.751595 1.092778 28 H 2.713740 2.520525 3.030068 3.736118 1.091395 29 H 2.627274 3.008891 3.633193 2.391710 3.468845 30 H 4.158764 4.778476 4.848386 4.258730 3.576764 31 H 4.296330 4.598889 5.003814 4.748867 2.906851 26 27 28 29 30 26 H 0.000000 27 H 1.762660 0.000000 28 H 1.770040 1.761402 0.000000 29 H 3.814982 4.282206 3.800225 0.000000 30 H 3.228157 4.319200 4.304656 2.475846 0.000000 31 H 2.264769 3.840608 3.353961 3.045495 1.756063 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271808 1.256408 0.195158 2 6 0 -0.455566 0.006998 -0.320257 3 6 0 0.271279 -1.239288 0.202683 4 6 0 1.747147 -1.248821 -0.197575 5 6 0 2.460483 -0.005152 0.310898 6 6 0 1.754863 1.248471 -0.183081 7 1 0 1.848703 1.288458 -1.276650 8 1 0 2.262057 2.129925 0.214889 9 8 0 3.838572 -0.005331 -0.027646 10 1 0 3.912595 0.003393 -0.987363 11 1 0 2.444724 -0.012973 1.405977 12 1 0 1.831299 -1.276612 -1.292086 13 1 0 2.250756 -2.137928 0.187623 14 1 0 -0.207733 -2.151245 -0.156911 15 1 0 0.207331 -1.258437 1.296270 16 6 0 -1.983924 -0.001757 -0.035355 17 6 0 -2.611426 1.322689 -0.487609 18 1 0 -2.321743 2.152260 0.158800 19 1 0 -2.317526 1.568403 -1.512257 20 1 0 -3.700945 1.249475 -0.459396 21 6 0 -2.648919 -1.128866 -0.836032 22 1 0 -2.292959 -2.114229 -0.532954 23 1 0 -3.730462 -1.111433 -0.682462 24 1 0 -2.459987 -1.010789 -1.906340 25 6 0 -2.292925 -0.207487 1.451852 26 1 0 -1.796893 0.539514 2.075538 27 1 0 -3.368565 -0.117211 1.622182 28 1 0 -1.988267 -1.197671 1.795164 29 1 0 -0.353348 0.009881 -1.415844 30 1 0 -0.186269 2.162119 -0.203506 31 1 0 0.181734 1.308583 1.286396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578052 0.6021438 0.5472166 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61579 -10.58017 -10.54663 -10.53696 -10.53030 Alpha occ. eigenvalues -- -10.53026 -10.52862 -10.52836 -10.52101 -10.52099 Alpha occ. eigenvalues -- -10.52075 -1.14183 -0.95053 -0.90451 -0.84267 Alpha occ. eigenvalues -- -0.81708 -0.77794 -0.77669 -0.70345 -0.69883 Alpha occ. eigenvalues -- -0.65907 -0.60902 -0.57837 -0.54097 -0.53140 Alpha occ. eigenvalues -- -0.51585 -0.50989 -0.50407 -0.49622 -0.47384 Alpha occ. eigenvalues -- -0.47290 -0.44913 -0.44324 -0.43821 -0.42658 Alpha occ. eigenvalues -- -0.41926 -0.40706 -0.40241 -0.39818 -0.38174 Alpha occ. eigenvalues -- -0.36935 -0.36264 -0.35233 -0.32937 Alpha virt. eigenvalues -- 0.00879 0.01831 0.02177 0.02351 0.03609 Alpha virt. eigenvalues -- 0.04371 0.04462 0.04539 0.05027 0.06737 Alpha virt. eigenvalues -- 0.07116 0.07437 0.07587 0.07901 0.08000 Alpha virt. eigenvalues -- 0.08869 0.09656 0.10844 0.11064 0.11639 Alpha virt. eigenvalues -- 0.11911 0.11971 0.12166 0.13869 0.14397 Alpha virt. eigenvalues -- 0.14813 0.15460 0.15784 0.16837 0.17088 Alpha virt. eigenvalues -- 0.17702 0.17953 0.18359 0.18843 0.19284 Alpha virt. eigenvalues -- 0.20182 0.20390 0.21551 0.21885 0.22072 Alpha virt. eigenvalues -- 0.22647 0.22814 0.23350 0.23944 0.24308 Alpha virt. eigenvalues -- 0.24773 0.25284 0.25692 0.26291 0.26775 Alpha virt. eigenvalues -- 0.27440 0.27850 0.28294 0.28515 0.29486 Alpha virt. eigenvalues -- 0.29670 0.30267 0.30449 0.31062 0.31915 Alpha virt. eigenvalues -- 0.32481 0.33204 0.33555 0.33714 0.34184 Alpha virt. eigenvalues -- 0.34607 0.35062 0.35620 0.36306 0.37159 Alpha virt. eigenvalues -- 0.37582 0.37786 0.38768 0.42436 0.43393 Alpha virt. eigenvalues -- 0.44465 0.46016 0.46299 0.46537 0.47710 Alpha virt. eigenvalues -- 0.49098 0.50075 0.51142 0.53594 0.54155 Alpha virt. eigenvalues -- 0.54193 0.55409 0.56539 0.57378 0.58435 Alpha virt. eigenvalues -- 0.59769 0.59906 0.60124 0.62097 0.62715 Alpha virt. eigenvalues -- 0.63604 0.64656 0.65237 0.65852 0.66167 Alpha virt. eigenvalues -- 0.67090 0.68392 0.68783 0.69134 0.69636 Alpha virt. eigenvalues -- 0.70281 0.70435 0.70722 0.71660 0.72936 Alpha virt. eigenvalues -- 0.73443 0.74137 0.74676 0.75875 0.77510 Alpha virt. eigenvalues -- 0.77761 0.78496 0.78623 0.79038 0.80159 Alpha virt. eigenvalues -- 0.80612 0.81129 0.82050 0.83071 0.83473 Alpha virt. eigenvalues -- 0.85701 0.86224 0.88656 0.88890 0.90607 Alpha virt. eigenvalues -- 0.91860 0.92351 0.94462 0.95024 0.96758 Alpha virt. eigenvalues -- 0.97587 0.99297 1.01698 1.03038 1.04831 Alpha virt. eigenvalues -- 1.06217 1.06924 1.09613 1.09840 1.10805 Alpha virt. eigenvalues -- 1.11917 1.14921 1.15881 1.17031 1.17529 Alpha virt. eigenvalues -- 1.19672 1.21346 1.22213 1.22919 1.24062 Alpha virt. eigenvalues -- 1.24920 1.25745 1.26927 1.28266 1.29089 Alpha virt. eigenvalues -- 1.29458 1.31662 1.32845 1.33062 1.33627 Alpha virt. eigenvalues -- 1.35695 1.36135 1.37215 1.37836 1.38154 Alpha virt. eigenvalues -- 1.39879 1.41258 1.42285 1.42459 1.44460 Alpha virt. eigenvalues -- 1.45569 1.47066 1.47637 1.50877 1.52906 Alpha virt. eigenvalues -- 1.53219 1.54540 1.55229 1.56804 1.58682 Alpha virt. eigenvalues -- 1.59806 1.61002 1.62717 1.64274 1.65740 Alpha virt. eigenvalues -- 1.67819 1.68830 1.72698 1.77445 1.81785 Alpha virt. eigenvalues -- 1.82230 1.84216 1.84970 1.86082 1.87283 Alpha virt. eigenvalues -- 1.88256 1.90761 1.92191 1.93590 1.96127 Alpha virt. eigenvalues -- 1.96812 1.98862 2.00115 2.02963 2.03282 Alpha virt. eigenvalues -- 2.08378 2.08729 2.09207 2.10910 2.11575 Alpha virt. eigenvalues -- 2.13137 2.18145 2.20552 2.20762 2.24123 Alpha virt. eigenvalues -- 2.25393 2.26380 2.28222 2.29514 2.30829 Alpha virt. eigenvalues -- 2.31502 2.32246 2.33556 2.35653 2.35726 Alpha virt. eigenvalues -- 2.36724 2.38689 2.39606 2.40748 2.40936 Alpha virt. eigenvalues -- 2.41910 2.42277 2.42682 2.43754 2.44429 Alpha virt. eigenvalues -- 2.45328 2.45910 2.47930 2.48649 2.51155 Alpha virt. eigenvalues -- 2.52024 2.52236 2.55954 2.57677 2.58014 Alpha virt. eigenvalues -- 2.63427 2.65468 2.70283 2.72326 2.73068 Alpha virt. eigenvalues -- 2.75239 2.76493 2.78917 2.80501 2.81174 Alpha virt. eigenvalues -- 2.81949 2.82828 2.85938 2.90283 2.90415 Alpha virt. eigenvalues -- 2.94466 2.95225 2.95709 2.99501 3.00513 Alpha virt. eigenvalues -- 3.01463 3.01741 3.04856 3.06302 3.06682 Alpha virt. eigenvalues -- 3.08192 3.13593 3.20403 3.22579 3.24528 Alpha virt. eigenvalues -- 3.27952 3.29373 3.30671 3.33897 3.34728 Alpha virt. eigenvalues -- 3.35974 3.37058 3.37214 3.39619 3.40429 Alpha virt. eigenvalues -- 3.41964 3.43364 3.44178 3.46648 3.49535 Alpha virt. eigenvalues -- 3.51142 3.54067 3.54389 3.55373 3.58807 Alpha virt. eigenvalues -- 3.59209 3.60081 3.61137 3.61935 3.63158 Alpha virt. eigenvalues -- 3.64668 3.65487 3.66859 3.67594 3.68182 Alpha virt. eigenvalues -- 3.68921 3.70853 3.72526 3.74002 3.74650 Alpha virt. eigenvalues -- 3.76858 3.77620 3.78406 3.79119 3.80707 Alpha virt. eigenvalues -- 3.81498 3.84371 3.85975 3.88641 3.89118 Alpha virt. eigenvalues -- 3.90550 3.96483 3.97843 3.99212 4.00792 Alpha virt. eigenvalues -- 4.05006 4.07806 4.11277 4.16735 4.23843 Alpha virt. eigenvalues -- 4.24243 4.24938 4.25947 4.26371 4.28187 Alpha virt. eigenvalues -- 4.29726 4.29900 4.36322 4.39207 4.40267 Alpha virt. eigenvalues -- 4.43762 4.44525 4.47351 4.54593 4.55140 Alpha virt. eigenvalues -- 4.57633 4.58775 4.63370 4.64856 5.27714 Alpha virt. eigenvalues -- 5.58476 5.92011 6.91314 7.01511 7.07001 Alpha virt. eigenvalues -- 7.18866 7.36022 23.86907 23.97849 24.04110 Alpha virt. eigenvalues -- 24.07374 24.08766 24.09675 24.15670 24.17171 Alpha virt. eigenvalues -- 24.18005 24.23158 50.11845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.436987 -0.719195 -0.128610 0.097122 -0.026725 -0.270462 2 C -0.719195 7.451564 -0.367565 0.226461 -0.135122 0.189852 3 C -0.128610 -0.367565 6.372013 -0.364549 -0.093400 0.123828 4 C 0.097122 0.226461 -0.364549 5.810980 0.024666 -0.000509 5 C -0.026725 -0.135122 -0.093400 0.024666 5.561624 -0.002520 6 C -0.270462 0.189852 0.123828 -0.000509 -0.002520 5.770697 7 H -0.135558 0.023588 -0.012621 -0.028057 0.023501 0.504815 8 H -0.025077 0.008939 0.003402 0.014868 -0.070679 0.434935 9 O 0.044210 -0.016790 0.053273 -0.060199 0.125299 -0.052433 10 H 0.003932 -0.010311 0.001678 -0.055518 0.149583 -0.055510 11 H -0.036358 0.023641 -0.046980 -0.058625 0.570877 -0.062673 12 H -0.008162 0.024688 -0.143053 0.508845 0.025290 -0.029496 13 H 0.004169 0.007261 -0.021962 0.433640 -0.071836 0.014909 14 H 0.030816 -0.073225 0.390462 -0.010932 0.015904 -0.013061 15 H -0.060348 0.068804 0.402704 -0.009153 -0.011093 0.009342 16 C 0.566147 -1.271044 0.248730 -0.091028 0.081560 -0.150005 17 C -0.113034 0.059339 -0.018814 -0.011688 0.019590 0.013931 18 H 0.027795 -0.090585 0.000845 -0.001673 -0.000028 0.007775 19 H -0.022320 0.050849 -0.001461 -0.000335 -0.001876 -0.005879 20 H 0.005302 0.029505 0.002729 0.000231 0.000049 0.001016 21 C -0.102750 0.213325 -0.128796 0.016099 0.004289 -0.005015 22 H 0.000054 -0.041728 0.003035 0.007941 0.000519 -0.002105 23 H 0.001911 0.041613 0.003522 0.000401 -0.000187 0.000550 24 H 0.002324 -0.036740 0.004972 -0.004857 -0.000227 0.000161 25 C -0.097553 0.145983 -0.026710 -0.005934 -0.060129 0.031391 26 H -0.027774 0.070088 -0.022659 -0.000837 -0.000235 0.000972 27 H 0.004093 0.029561 0.006029 0.001482 -0.000362 0.001315 28 H 0.013572 -0.084854 0.017797 0.003601 0.002746 -0.001075 29 H -0.095686 0.542564 -0.066676 -0.010540 0.008513 -0.005080 30 H 0.428461 -0.079312 0.026966 -0.012662 0.011139 -0.013865 31 H 0.355991 0.105089 -0.054488 0.012305 -0.012089 -0.008877 7 8 9 10 11 12 1 C -0.135558 -0.025077 0.044210 0.003932 -0.036358 -0.008162 2 C 0.023588 0.008939 -0.016790 -0.010311 0.023641 0.024688 3 C -0.012621 0.003402 0.053273 0.001678 -0.046980 -0.143053 4 C -0.028057 0.014868 -0.060199 -0.055518 -0.058625 0.508845 5 C 0.023501 -0.070679 0.125299 0.149583 0.570877 0.025290 6 C 0.504815 0.434935 -0.052433 -0.055510 -0.062673 -0.029496 7 H 0.514056 -0.034054 -0.011026 0.003256 0.004600 -0.002320 8 H -0.034054 0.516681 0.002762 -0.001247 -0.008129 -0.000260 9 O -0.011026 0.002762 8.140429 0.223642 -0.069902 -0.010693 10 H 0.003256 -0.001247 0.223642 0.476119 0.008332 0.003081 11 H 0.004600 -0.008129 -0.069902 0.008332 0.543188 0.004531 12 H -0.002320 -0.000260 -0.010693 0.003081 0.004531 0.512915 13 H -0.000275 -0.000125 0.002890 -0.001170 -0.008104 -0.034086 14 H -0.000093 0.000138 -0.000557 0.000007 -0.000098 -0.005096 15 H -0.000609 -0.000030 -0.000113 -0.000033 -0.002050 0.005121 16 C -0.003862 0.000838 0.002506 -0.000644 -0.003491 -0.005107 17 C -0.000616 0.001016 -0.000387 0.000099 0.000488 0.000524 18 H -0.000028 0.000015 0.000003 0.000000 -0.000002 0.000001 19 H -0.000008 0.000019 0.000000 0.000000 -0.000001 -0.000002 20 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000154 -0.000313 -0.000133 0.000098 0.000172 -0.001651 22 H 0.000003 0.000000 0.000002 0.000000 -0.000002 -0.000007 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 24 H 0.000004 0.000001 0.000000 0.000000 -0.000001 -0.000008 25 C 0.000362 -0.000318 0.000570 -0.000230 -0.001384 -0.000110 26 H -0.000011 0.000038 0.000008 0.000000 0.000025 -0.000002 27 H 0.000001 -0.000002 0.000000 0.000000 0.000002 0.000002 28 H 0.000005 -0.000003 0.000006 0.000000 0.000017 -0.000009 29 H -0.002450 0.000093 -0.000084 -0.000174 -0.000739 -0.002809 30 H -0.006537 -0.004839 -0.000586 0.000006 -0.000197 -0.000105 31 H 0.005139 -0.005863 -0.000121 -0.000046 -0.002071 -0.000599 13 14 15 16 17 18 1 C 0.004169 0.030816 -0.060348 0.566147 -0.113034 0.027795 2 C 0.007261 -0.073225 0.068804 -1.271044 0.059339 -0.090585 3 C -0.021962 0.390462 0.402704 0.248730 -0.018814 0.000845 4 C 0.433640 -0.010932 -0.009153 -0.091028 -0.011688 -0.001673 5 C -0.071836 0.015904 -0.011093 0.081560 0.019590 -0.000028 6 C 0.014909 -0.013061 0.009342 -0.150005 0.013931 0.007775 7 H -0.000275 -0.000093 -0.000609 -0.003862 -0.000616 -0.000028 8 H -0.000125 0.000138 -0.000030 0.000838 0.001016 0.000015 9 O 0.002890 -0.000557 -0.000113 0.002506 -0.000387 0.000003 10 H -0.001170 0.000007 -0.000033 -0.000644 0.000099 0.000000 11 H -0.008104 -0.000098 -0.002050 -0.003491 0.000488 -0.000002 12 H -0.034086 -0.005096 0.005121 -0.005107 0.000524 0.000001 13 H 0.516795 -0.005174 -0.005710 0.000730 -0.000356 0.000000 14 H -0.005174 0.547369 -0.033852 0.047701 -0.002359 0.000041 15 H -0.005710 -0.033852 0.509328 -0.055871 0.002691 0.000011 16 C 0.000730 0.047701 -0.055871 6.268427 -0.027104 0.063916 17 C -0.000356 -0.002359 0.002691 -0.027104 5.924631 0.357687 18 H 0.000000 0.000041 0.000011 0.063916 0.357687 0.520587 19 H 0.000001 0.000029 0.000003 -0.054887 0.402548 -0.026928 20 H 0.000000 -0.000040 -0.000007 -0.031296 0.427780 -0.026555 21 C 0.000495 -0.015267 0.004548 -0.029949 -0.167846 0.024257 22 H 0.000021 -0.000338 -0.000208 0.023136 0.034206 -0.000397 23 H -0.000001 0.000059 -0.000087 -0.036345 -0.037567 0.000034 24 H 0.000006 0.000042 0.000045 0.021545 -0.015305 -0.000001 25 C 0.000862 -0.011788 0.009803 0.062786 -0.246064 -0.010089 26 H 0.000000 0.000195 -0.001071 -0.028566 -0.003392 0.000679 27 H -0.000002 -0.000169 0.000263 -0.034046 -0.029928 -0.000111 28 H 0.000024 -0.001115 -0.003209 0.047083 0.026845 0.000201 29 H 0.000093 -0.005673 0.004415 -0.029431 -0.013371 -0.000168 30 H 0.000138 -0.000367 -0.000043 -0.010905 0.001028 -0.004223 31 H -0.000025 -0.000297 -0.002144 -0.030832 -0.002181 -0.001312 19 20 21 22 23 24 1 C -0.022320 0.005302 -0.102750 0.000054 0.001911 0.002324 2 C 0.050849 0.029505 0.213325 -0.041728 0.041613 -0.036740 3 C -0.001461 0.002729 -0.128796 0.003035 0.003522 0.004972 4 C -0.000335 0.000231 0.016099 0.007941 0.000401 -0.004857 5 C -0.001876 0.000049 0.004289 0.000519 -0.000187 -0.000227 6 C -0.005879 0.001016 -0.005015 -0.002105 0.000550 0.000161 7 H -0.000008 -0.000003 0.000154 0.000003 0.000000 0.000004 8 H 0.000019 -0.000001 -0.000313 0.000000 0.000000 0.000001 9 O 0.000000 0.000000 -0.000133 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000098 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000172 -0.000002 0.000000 -0.000001 12 H -0.000002 0.000000 -0.001651 -0.000007 -0.000005 -0.000008 13 H 0.000001 0.000000 0.000495 0.000021 -0.000001 0.000006 14 H 0.000029 -0.000040 -0.015267 -0.000338 0.000059 0.000042 15 H 0.000003 -0.000007 0.004548 -0.000208 -0.000087 0.000045 16 C -0.054887 -0.031296 -0.029949 0.023136 -0.036345 0.021545 17 C 0.402548 0.427780 -0.167846 0.034206 -0.037567 -0.015305 18 H -0.026928 -0.026555 0.024257 -0.000397 0.000034 -0.000001 19 H 0.502290 -0.024635 -0.018622 -0.000074 0.000030 0.001036 20 H -0.024635 0.507719 -0.028184 0.000155 0.001637 -0.000038 21 C -0.018622 -0.028184 5.903495 0.383593 0.428503 0.365811 22 H -0.000074 0.000155 0.383593 0.522959 -0.026362 -0.025934 23 H 0.000030 0.001637 0.428503 -0.026362 0.507496 -0.025327 24 H 0.001036 -0.000038 0.365811 -0.025934 -0.025327 0.510002 25 C 0.033692 -0.028538 -0.283992 -0.031458 -0.022021 0.040578 26 H -0.000283 0.000155 0.036214 0.000058 -0.000037 -0.000398 27 H 0.000045 0.001258 -0.034939 0.000159 0.001240 -0.000051 28 H -0.000376 -0.000025 -0.003336 0.000964 0.000102 -0.000010 29 H 0.000611 -0.000208 -0.007992 -0.000483 -0.000073 0.002781 30 H -0.000261 0.000747 -0.004835 0.000044 -0.000031 0.000095 31 H 0.000099 -0.000165 0.002074 0.000002 -0.000007 0.000037 25 26 27 28 29 30 1 C -0.097553 -0.027774 0.004093 0.013572 -0.095686 0.428461 2 C 0.145983 0.070088 0.029561 -0.084854 0.542564 -0.079312 3 C -0.026710 -0.022659 0.006029 0.017797 -0.066676 0.026966 4 C -0.005934 -0.000837 0.001482 0.003601 -0.010540 -0.012662 5 C -0.060129 -0.000235 -0.000362 0.002746 0.008513 0.011139 6 C 0.031391 0.000972 0.001315 -0.001075 -0.005080 -0.013865 7 H 0.000362 -0.000011 0.000001 0.000005 -0.002450 -0.006537 8 H -0.000318 0.000038 -0.000002 -0.000003 0.000093 -0.004839 9 O 0.000570 0.000008 0.000000 0.000006 -0.000084 -0.000586 10 H -0.000230 0.000000 0.000000 0.000000 -0.000174 0.000006 11 H -0.001384 0.000025 0.000002 0.000017 -0.000739 -0.000197 12 H -0.000110 -0.000002 0.000002 -0.000009 -0.002809 -0.000105 13 H 0.000862 0.000000 -0.000002 0.000024 0.000093 0.000138 14 H -0.011788 0.000195 -0.000169 -0.001115 -0.005673 -0.000367 15 H 0.009803 -0.001071 0.000263 -0.003209 0.004415 -0.000043 16 C 0.062786 -0.028566 -0.034046 0.047083 -0.029431 -0.010905 17 C -0.246064 -0.003392 -0.029928 0.026845 -0.013371 0.001028 18 H -0.010089 0.000679 -0.000111 0.000201 -0.000168 -0.004223 19 H 0.033692 -0.000283 0.000045 -0.000376 0.000611 -0.000261 20 H -0.028538 0.000155 0.001258 -0.000025 -0.000208 0.000747 21 C -0.283992 0.036214 -0.034939 -0.003336 -0.007992 -0.004835 22 H -0.031458 0.000058 0.000159 0.000964 -0.000483 0.000044 23 H -0.022021 -0.000037 0.001240 0.000102 -0.000073 -0.000031 24 H 0.040578 -0.000398 -0.000051 -0.000010 0.002781 0.000095 25 C 5.859786 0.360843 0.439142 0.356327 0.011999 0.007953 26 H 0.360843 0.509364 -0.025465 -0.026028 -0.000508 -0.000490 27 H 0.439142 -0.025465 0.501992 -0.025294 -0.000157 -0.000054 28 H 0.356327 -0.026028 -0.025294 0.517015 -0.000155 0.000063 29 H 0.011999 -0.000508 -0.000157 -0.000155 0.521665 -0.004420 30 H 0.007953 -0.000490 -0.000054 0.000063 -0.004420 0.547777 31 H -0.002336 -0.002618 -0.000103 -0.000049 0.004371 -0.033292 31 1 C 0.355991 2 C 0.105089 3 C -0.054488 4 C 0.012305 5 C -0.012089 6 C -0.008877 7 H 0.005139 8 H -0.005863 9 O -0.000121 10 H -0.000046 11 H -0.002071 12 H -0.000599 13 H -0.000025 14 H -0.000297 15 H -0.002144 16 C -0.030832 17 C -0.002181 18 H -0.001312 19 H 0.000099 20 H -0.000165 21 C 0.002074 22 H 0.000002 23 H -0.000007 24 H 0.000037 25 C -0.002336 26 H -0.002618 27 H -0.000103 28 H -0.000049 29 H 0.004371 30 H -0.033292 31 H 0.508439 Mulliken charges: 1 1 C -0.153273 2 C -0.386242 3 C -0.163641 4 C -0.431547 5 C -0.138644 6 C -0.426924 7 H 0.158648 8 H 0.167197 9 O -0.372576 10 H 0.255052 11 H 0.144932 12 H 0.158580 13 H 0.166793 14 H 0.146739 15 H 0.168552 16 C 0.459306 17 C -0.582392 18 H 0.158252 19 H 0.166696 20 H 0.161412 21 C -0.549505 22 H 0.152244 23 H 0.160950 24 H 0.159460 25 C -0.533423 26 H 0.161736 27 H 0.164098 28 H 0.159172 29 H 0.149771 30 H 0.152607 31 H 0.165968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165302 2 C -0.236470 3 C 0.151650 4 C -0.106174 5 C 0.006289 6 C -0.101079 9 O -0.117524 16 C 0.459306 17 C -0.096031 21 C -0.076851 25 C -0.048418 Electronic spatial extent (au): = 2257.1824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6381 Y= 0.0220 Z= -0.9790 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7047 YY= -72.5193 ZZ= -70.2136 XY= 0.0700 XZ= -4.7511 YZ= -0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5588 YY= 2.6266 ZZ= 4.9323 XY= 0.0700 XZ= -4.7511 YZ= -0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7366 YYY= -0.9388 ZZZ= -3.3732 XYY= 6.8609 XXY= 0.2943 XXZ= -20.4870 XZZ= 16.3353 YZZ= 0.9040 YYZ= 1.7222 XYZ= 0.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2379.5712 YYYY= -563.3343 ZZZZ= -317.5401 XXXY= 0.8455 XXXZ= -100.4236 YYYX= 1.6931 YYYZ= -0.2165 ZZZX= -4.6071 ZZZY= -0.0402 XXYY= -471.6241 XXZZ= -391.3485 YYZZ= -149.8483 XXYZ= -0.4312 YYXZ= -0.3086 ZZXY= -1.5008 N-N= 6.905541423826D+02 E-N=-2.468696194923D+03 KE= 4.662713003535D+02 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\C10H20O1\ZDANOVSKAIA\28 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\4. tra ns-4-tBu-cyclohexanol\\0,1\C,-0.0321758578,-0.0376941224,0.009037417\C ,0.0033109988,-0.0033540735,1.5430890284\C,1.4668364232,0.0355173388,2 .0030674585\C,2.2690187476,-1.1446679302,1.4533867618\C,2.2245570887,- 1.1763884665,-0.0668506495\C,0.7837205346,-1.2041364027,-0.5533731924\ H,0.3294466531,-2.1508211745,-0.2313133234\H,0.7702006729,-1.196916560 7,-1.6453217381\O,2.9842124161,-2.2499315345,-0.5999253303\H,2.5958342 679,-3.0752149627,-0.2922216257\H,2.7119013011,-0.2745261389,-0.452398 8607\H,1.8485377289,-2.0847003315,1.8346282266\H,3.3086903506,-1.09841 20782,1.7842271893\H,1.5345704233,0.0440804095,3.091996121\H,1.9284094 293,0.9643582123,1.6500877804\C,-0.8745865295,1.1136824147,2.174474926 6\C,-2.2873919729,1.072833127,1.5788567093\H,-2.3018891638,1.409821507 4,0.5414669534\H,-2.7015545046,0.0610254495,1.615875983\H,-2.951819655 4,1.7283870893,2.1463005754\C,-0.9995737064,0.876146742,3.6849818987\H ,-0.0368922546,0.9435051003,4.1931259314\H,-1.6566141166,1.6268301435, 4.1303986122\H,-1.4272531374,-0.1087065365,3.8907768627\C,-0.286106723 6,2.5101638507,1.9439955515\H,-0.124784283,2.7114092556,0.8826200204\H ,-0.9753576103,3.2691428035,2.3222136149\H,0.6636302872,2.6401367157,2 .4657704273\H,-0.4240855174,-0.9555394872,1.891575232\H,-1.0577317172, -0.1217229779,-0.3518719484\H,0.3682960165,0.9024445703,-0.387694209\\ Version=EM64L-G09RevD.01\State=1-A\HF=-468.2665919\RMSD=9.402e-09\RMSF =4.686e-06\Dipole=-0.6051326,0.0588483,0.4406268\Quadrupole=-3.1482588 ,3.8901505,-0.7418917,2.5752412,3.7077976,-1.9299624\PG=C01 [X(C10H20O 1)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 4 hours 12 minutes 46.7 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Sun May 28 10:44:28 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-13362/124652/Gau-11081.chk" --------------------------- 4. trans-4-tBu-cyclohexanol --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0321758578,-0.0376941224,0.009037417 C,0,0.0033109988,-0.0033540735,1.5430890284 C,0,1.4668364232,0.0355173388,2.0030674585 C,0,2.2690187476,-1.1446679302,1.4533867618 C,0,2.2245570887,-1.1763884665,-0.0668506495 C,0,0.7837205346,-1.2041364027,-0.5533731924 H,0,0.3294466531,-2.1508211745,-0.2313133234 H,0,0.7702006729,-1.1969165607,-1.6453217381 O,0,2.9842124161,-2.2499315345,-0.5999253303 H,0,2.5958342679,-3.0752149627,-0.2922216257 H,0,2.7119013011,-0.2745261389,-0.4523988607 H,0,1.8485377289,-2.0847003315,1.8346282266 H,0,3.3086903506,-1.0984120782,1.7842271893 H,0,1.5345704233,0.0440804095,3.091996121 H,0,1.9284094293,0.9643582123,1.6500877804 C,0,-0.8745865295,1.1136824147,2.1744749266 C,0,-2.2873919729,1.072833127,1.5788567093 H,0,-2.3018891638,1.4098215074,0.5414669534 H,0,-2.7015545046,0.0610254495,1.615875983 H,0,-2.9518196554,1.7283870893,2.1463005754 C,0,-0.9995737064,0.876146742,3.6849818987 H,0,-0.0368922546,0.9435051003,4.1931259314 H,0,-1.6566141166,1.6268301435,4.1303986122 H,0,-1.4272531374,-0.1087065365,3.8907768627 C,0,-0.2861067236,2.5101638507,1.9439955515 H,0,-0.124784283,2.7114092556,0.8826200204 H,0,-0.9753576103,3.2691428035,2.3222136149 H,0,0.6636302872,2.6401367157,2.4657704273 H,0,-0.4240855174,-0.9555394872,1.891575232 H,0,-1.0577317172,-0.1217229779,-0.3518719484 H,0,0.3682960165,0.9024445703,-0.387694209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5305 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5547 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5292 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5212 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.521 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4191 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9626 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5338 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.5342 calculate D2E/DX2 analytically ! ! R22 R(16,25) 1.5328 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0908 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0939 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0923 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0906 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0925 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0933 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0923 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0928 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8386 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 110.7487 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.5176 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 108.7237 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 109.0187 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.8515 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.796 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 114.1371 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 106.7502 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 113.4901 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 107.3027 calculate D2E/DX2 analytically ! ! A12 A(16,2,29) 105.8902 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8999 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 111.0115 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.0676 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.4048 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.5104 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.7822 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.0992 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.573 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.9673 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.5371 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.3584 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.1959 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.3484 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 112.0576 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 108.7612 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.9096 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 108.9012 calculate D2E/DX2 analytically ! ! A30 A(9,5,11) 104.6261 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.9337 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 109.1873 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.8414 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.2845 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.3564 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.0844 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 108.2117 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0776 calculate D2E/DX2 analytically ! ! A39 A(2,16,21) 109.5487 calculate D2E/DX2 analytically ! ! A40 A(2,16,25) 112.1308 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 107.6487 calculate D2E/DX2 analytically ! ! A42 A(17,16,25) 108.6333 calculate D2E/DX2 analytically ! ! A43 A(21,16,25) 108.6857 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 111.9205 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 111.1148 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 110.0338 calculate D2E/DX2 analytically ! ! A47 A(18,17,19) 108.2333 calculate D2E/DX2 analytically ! ! A48 A(18,17,20) 107.4899 calculate D2E/DX2 analytically ! ! A49 A(19,17,20) 107.8918 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 112.1636 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 110.1217 calculate D2E/DX2 analytically ! ! A52 A(16,21,24) 110.8969 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 107.3644 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 108.2542 calculate D2E/DX2 analytically ! ! A55 A(23,21,24) 107.8766 calculate D2E/DX2 analytically ! ! A56 A(16,25,26) 111.7568 calculate D2E/DX2 analytically ! ! A57 A(16,25,27) 109.7896 calculate D2E/DX2 analytically ! ! A58 A(16,25,28) 111.7585 calculate D2E/DX2 analytically ! ! A59 A(26,25,27) 107.5482 calculate D2E/DX2 analytically ! ! A60 A(26,25,28) 108.3061 calculate D2E/DX2 analytically ! ! A61 A(27,25,28) 107.4989 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 55.4149 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -176.7136 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,29) -60.0864 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 176.8564 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,16) -55.272 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,29) 61.3552 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -65.5509 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,16) 62.3207 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,29) 178.9479 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -56.0423 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 63.8412 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -178.4282 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -178.6456 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) -58.762 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 58.9685 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 65.2124 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -174.904 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) -57.1735 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -56.5168 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -179.0638 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 63.5481 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) 175.2469 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 52.6999 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) -64.6882 calculate D2E/DX2 analytically ! ! D25 D(29,2,3,4) 58.6269 calculate D2E/DX2 analytically ! ! D26 D(29,2,3,14) -63.9201 calculate D2E/DX2 analytically ! ! D27 D(29,2,3,15) 178.6918 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) 50.0465 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,21) 168.2317 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,25) -71.0101 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,17) 175.4772 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,21) -66.3376 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,25) 54.4206 calculate D2E/DX2 analytically ! ! D34 D(29,2,16,17) -67.0776 calculate D2E/DX2 analytically ! ! D35 D(29,2,16,21) 51.1076 calculate D2E/DX2 analytically ! ! D36 D(29,2,16,25) 171.8658 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 57.7264 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) -62.1977 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) 179.6205 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) -178.816 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) 61.2599 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -56.9219 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -62.6639 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) 177.4121 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 59.2302 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -55.6918 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) 178.8798 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,11) 63.7054 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) 64.8463 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) -60.5821 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,11) -175.7565 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) -178.5183 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 56.0533 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,11) -59.1211 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) 55.1155 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -65.2954 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 178.3444 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) -179.3722 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) 60.2169 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -56.1433 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,1) -64.1968 calculate D2E/DX2 analytically ! ! D62 D(11,5,6,7) 175.3923 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,8) 59.0321 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) 62.4535 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,10) -62.1131 calculate D2E/DX2 analytically ! ! D66 D(11,5,9,10) -179.8757 calculate D2E/DX2 analytically ! ! D67 D(2,16,17,18) -70.9144 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,19) 50.2129 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 169.6425 calculate D2E/DX2 analytically ! ! D70 D(21,16,17,18) 169.7358 calculate D2E/DX2 analytically ! ! D71 D(21,16,17,19) -69.1369 calculate D2E/DX2 analytically ! ! D72 D(21,16,17,20) 50.2927 calculate D2E/DX2 analytically ! ! D73 D(25,16,17,18) 52.2147 calculate D2E/DX2 analytically ! ! D74 D(25,16,17,19) 173.3421 calculate D2E/DX2 analytically ! ! D75 D(25,16,17,20) -67.2284 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 63.3785 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) -177.1196 calculate D2E/DX2 analytically ! ! D78 D(2,16,21,24) -57.7907 calculate D2E/DX2 analytically ! ! D79 D(17,16,21,22) -176.9351 calculate D2E/DX2 analytically ! ! D80 D(17,16,21,23) -57.4332 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,24) 61.8957 calculate D2E/DX2 analytically ! ! D82 D(25,16,21,22) -59.4481 calculate D2E/DX2 analytically ! ! D83 D(25,16,21,23) 60.0539 calculate D2E/DX2 analytically ! ! D84 D(25,16,21,24) 179.3828 calculate D2E/DX2 analytically ! ! D85 D(2,16,25,26) 55.6627 calculate D2E/DX2 analytically ! ! D86 D(2,16,25,27) 174.912 calculate D2E/DX2 analytically ! ! D87 D(2,16,25,28) -65.8992 calculate D2E/DX2 analytically ! ! D88 D(17,16,25,26) -66.2228 calculate D2E/DX2 analytically ! ! D89 D(17,16,25,27) 53.0265 calculate D2E/DX2 analytically ! ! D90 D(17,16,25,28) 172.2153 calculate D2E/DX2 analytically ! ! D91 D(21,16,25,26) 176.9186 calculate D2E/DX2 analytically ! ! D92 D(21,16,25,27) -63.832 calculate D2E/DX2 analytically ! ! D93 D(21,16,25,28) 55.3567 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 -0.032176 -0.037694 0.009037 2 6 0 0.003311 -0.003354 1.543089 3 6 0 1.466836 0.035517 2.003067 4 6 0 2.269019 -1.144668 1.453387 5 6 0 2.224557 -1.176388 -0.066851 6 6 0 0.783721 -1.204136 -0.553373 7 1 0 0.329447 -2.150821 -0.231313 8 1 0 0.770201 -1.196917 -1.645322 9 8 0 2.984212 -2.249932 -0.599925 10 1 0 2.595834 -3.075215 -0.292222 11 1 0 2.711901 -0.274526 -0.452399 12 1 0 1.848538 -2.084700 1.834628 13 1 0 3.308690 -1.098412 1.784227 14 1 0 1.534570 0.044080 3.091996 15 1 0 1.928409 0.964358 1.650088 16 6 0 -0.874587 1.113682 2.174475 17 6 0 -2.287392 1.072833 1.578857 18 1 0 -2.301889 1.409822 0.541467 19 1 0 -2.701555 0.061025 1.615876 20 1 0 -2.951820 1.728387 2.146301 21 6 0 -0.999574 0.876147 3.684982 22 1 0 -0.036892 0.943505 4.193126 23 1 0 -1.656614 1.626830 4.130399 24 1 0 -1.427253 -0.108707 3.890777 25 6 0 -0.286107 2.510164 1.943996 26 1 0 -0.124784 2.711409 0.882620 27 1 0 -0.975358 3.269143 2.322214 28 1 0 0.663630 2.640137 2.465770 29 1 0 -0.424086 -0.955539 1.891575 30 1 0 -1.057732 -0.121723 -0.351872 31 1 0 0.368296 0.902445 -0.387694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534846 0.000000 3 C 2.495707 1.534600 0.000000 4 C 2.933774 2.538518 1.529210 0.000000 5 C 2.528879 2.983597 2.515436 1.521218 0.000000 6 C 1.530549 2.538911 2.922119 2.497345 1.521014 7 H 2.157277 2.804725 3.326588 2.759076 2.137290 8 H 2.173594 3.489796 3.913431 3.442554 2.146426 9 O 3.789911 4.304114 3.781703 2.439098 1.419063 10 H 4.027869 4.418809 4.027362 2.623160 1.947866 11 H 2.792664 3.375199 2.770492 2.141334 1.095220 12 H 3.325673 2.796759 2.160877 1.098094 2.140571 13 H 3.929098 3.490391 2.173962 1.092022 2.146605 14 H 3.459193 2.178559 1.091067 2.153504 3.456000 15 H 2.746097 2.157295 1.095623 2.145390 2.760141 16 C 2.593153 1.554710 2.583424 3.937305 4.457876 17 C 2.963714 2.531161 3.917934 5.068918 5.303304 18 H 2.744154 2.883446 4.269459 5.315093 5.248547 19 H 3.117252 2.706610 4.186413 5.117294 5.350639 20 H 4.026320 3.477871 4.734009 5.999311 6.334875 21 C 3.909416 2.523292 3.101399 4.443805 5.355760 22 H 4.297601 2.814401 2.807490 4.145342 5.268349 23 H 4.732342 3.479515 4.100458 5.500744 6.366979 24 H 4.125431 2.751227 3.458324 4.547143 5.489852 25 C 3.209381 2.561691 3.033179 4.486330 4.892607 26 H 2.886051 2.796885 3.308936 4.574429 4.640676 27 H 4.144339 3.503436 4.064788 5.546401 5.975770 28 H 3.700062 2.876701 2.764648 4.234022 4.839063 29 H 2.130723 1.100349 2.137805 2.735067 3.301441 30 H 1.090450 2.175017 3.455996 3.920796 3.459332 31 H 1.096191 2.163703 2.770216 3.345593 2.805386 6 7 8 9 10 6 C 0.000000 7 H 1.098317 0.000000 8 H 1.092056 1.761709 0.000000 9 O 2.436805 2.682066 2.665247 0.000000 10 H 2.617803 2.448413 2.948190 0.962607 0.000000 11 H 2.142954 3.040633 2.458469 1.999536 2.807666 12 H 2.758945 2.565175 3.749803 2.691488 2.462329 13 H 3.442532 3.747781 4.267955 2.667483 2.954243 14 H 3.925626 4.161046 4.956462 4.581947 4.723263 15 H 3.296653 3.975009 4.107588 4.063119 4.531685 16 C 3.945050 4.230189 4.757630 5.822502 5.972878 17 C 4.377525 4.529515 4.989585 6.601338 6.674814 18 H 4.189563 4.494362 4.584197 6.529888 6.693152 19 H 4.295744 4.182265 4.926552 6.525201 6.445089 20 H 5.462801 5.609636 6.065248 7.655407 7.732881 21 C 5.046917 5.125056 5.986805 6.633502 6.660208 22 H 5.273995 5.411536 6.270588 6.503726 6.572648 23 H 5.992272 6.102427 6.871821 7.677403 7.729949 24 H 5.083192 4.924211 6.054865 6.649231 6.517889 25 C 4.601892 5.180314 5.267013 6.310707 6.671035 26 H 4.268367 5.008838 4.739884 6.039760 6.501310 27 H 5.601213 6.131804 6.223664 7.394408 7.735603 28 H 4.889590 5.508105 5.624537 6.220640 6.633640 29 H 2.738315 2.550130 3.740885 4.415826 4.287413 30 H 2.145499 2.460902 2.484027 4.574726 4.698427 31 H 2.153534 3.057515 2.480014 4.101894 4.559914 11 12 13 14 15 11 H 0.000000 12 H 3.041812 0.000000 13 H 2.457121 1.762768 0.000000 14 H 3.748380 2.492239 2.482549 0.000000 15 H 2.563034 3.055682 2.485597 1.755312 0.000000 16 C 4.657304 4.214327 4.748206 2.791045 2.855533 17 C 5.561862 5.209736 6.006049 4.237372 4.217798 18 H 5.381718 5.577633 6.270111 4.805088 4.395783 19 H 5.804813 5.035408 6.123372 4.485975 4.717388 20 H 6.545429 6.138421 6.878654 4.884560 4.964535 21 C 5.676003 4.505792 5.106162 2.732371 3.566744 22 H 5.533567 4.276375 4.600559 2.119185 3.214014 23 H 6.610682 5.597509 6.130719 3.710396 4.409445 24 H 6.001939 4.343168 5.276953 3.071448 4.175240 25 C 4.741862 5.067686 5.096068 3.273276 2.716612 26 H 4.329535 5.272854 5.207339 3.840500 2.802998 27 H 5.818242 6.072542 6.141501 4.158525 3.767711 28 H 4.605039 4.911866 4.630075 2.808951 2.252385 29 H 3.973966 2.538319 3.737051 2.505311 3.046072 30 H 3.774068 4.132852 4.958072 4.313670 3.755590 31 H 2.623344 4.006603 4.167324 3.768983 2.567166 16 17 18 19 20 16 C 0.000000 17 C 1.533770 0.000000 18 H 2.188974 1.090848 0.000000 19 H 2.181268 1.093918 1.770124 0.000000 20 H 2.166461 1.092340 1.760507 1.767506 0.000000 21 C 1.534170 2.476474 3.444201 2.800422 2.627759 22 H 2.192178 3.451938 4.322300 3.810697 3.647237 23 H 2.168069 2.686105 3.652931 3.141094 2.371606 24 H 2.178386 2.735114 3.780052 2.613011 2.956757 25 C 1.532837 2.490861 2.690951 3.455478 2.785342 26 H 2.187195 2.801169 2.559356 3.768547 3.248900 27 H 2.162866 2.664168 2.896173 3.710887 2.512225 28 H 2.186556 3.457107 3.743117 4.324188 3.742302 29 H 2.136507 2.772003 3.308152 2.509239 3.695644 30 H 2.818190 2.582003 2.166013 2.570522 3.640239 31 H 2.855537 3.308932 2.872396 3.761152 4.257520 21 22 23 24 25 21 C 0.000000 22 H 1.090643 0.000000 23 H 1.092531 1.759081 0.000000 24 H 1.093251 1.769652 1.766950 0.000000 25 C 2.492003 2.752293 2.727440 3.456972 0.000000 26 H 3.462178 3.754019 3.751117 4.324175 1.092265 27 H 2.753934 3.128837 2.535909 3.751595 1.092778 28 H 2.713740 2.520525 3.030068 3.736118 1.091395 29 H 2.627274 3.008891 3.633193 2.391710 3.468845 30 H 4.158764 4.778476 4.848386 4.258730 3.576764 31 H 4.296330 4.598889 5.003814 4.748867 2.906851 26 27 28 29 30 26 H 0.000000 27 H 1.762660 0.000000 28 H 1.770040 1.761402 0.000000 29 H 3.814982 4.282206 3.800225 0.000000 30 H 3.228157 4.319200 4.304656 2.475846 0.000000 31 H 2.264769 3.840608 3.353961 3.045495 1.756063 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271808 1.256408 0.195158 2 6 0 -0.455566 0.006998 -0.320257 3 6 0 0.271279 -1.239288 0.202683 4 6 0 1.747147 -1.248821 -0.197575 5 6 0 2.460483 -0.005152 0.310898 6 6 0 1.754863 1.248471 -0.183081 7 1 0 1.848703 1.288458 -1.276650 8 1 0 2.262057 2.129925 0.214889 9 8 0 3.838572 -0.005331 -0.027646 10 1 0 3.912595 0.003393 -0.987363 11 1 0 2.444724 -0.012973 1.405977 12 1 0 1.831299 -1.276612 -1.292086 13 1 0 2.250756 -2.137928 0.187623 14 1 0 -0.207733 -2.151245 -0.156911 15 1 0 0.207331 -1.258437 1.296270 16 6 0 -1.983924 -0.001757 -0.035355 17 6 0 -2.611426 1.322689 -0.487609 18 1 0 -2.321743 2.152260 0.158800 19 1 0 -2.317526 1.568403 -1.512257 20 1 0 -3.700945 1.249475 -0.459396 21 6 0 -2.648919 -1.128866 -0.836032 22 1 0 -2.292959 -2.114229 -0.532954 23 1 0 -3.730462 -1.111433 -0.682462 24 1 0 -2.459987 -1.010789 -1.906340 25 6 0 -2.292925 -0.207487 1.451852 26 1 0 -1.796893 0.539514 2.075538 27 1 0 -3.368565 -0.117211 1.622182 28 1 0 -1.988267 -1.197671 1.795164 29 1 0 -0.353348 0.009881 -1.415844 30 1 0 -0.186269 2.162119 -0.203506 31 1 0 0.181734 1.308583 1.286396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578052 0.6021438 0.5472166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 690.5541423826 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+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. NBasis= 417 RedAO= T EigKep= 3.62D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/124652/Gau-11081.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -468.266591880 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 417 NOA= 44 NOB= 44 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.92093453D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 5.55D+01 1.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 3.86D+00 2.36D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 5.42D-02 2.64D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 3.10D-04 1.64D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 1.52D-06 9.55D-05. 93 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 5.11D-09 6.90D-06. 42 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 1.73D-11 3.23D-07. 15 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 3.13D-13 6.83D-08. 14 vectors produced by pass 8 Test12= 1.71D-14 1.04D-09 XBig12= 2.49D-14 1.53D-08. 11 vectors produced by pass 9 Test12= 1.71D-14 1.04D-09 XBig12= 6.70D-16 2.30D-09. 9 vectors produced by pass 10 Test12= 1.71D-14 1.04D-09 XBig12= 2.60D-16 1.72D-09. 5 vectors produced by pass 11 Test12= 1.71D-14 1.04D-09 XBig12= 2.52D-16 1.43D-09. 5 vectors produced by pass 12 Test12= 1.71D-14 1.04D-09 XBig12= 2.30D-16 1.75D-09. 5 vectors produced by pass 13 Test12= 1.71D-14 1.04D-09 XBig12= 1.61D-15 3.85D-09. 5 vectors produced by pass 14 Test12= 1.71D-14 1.04D-09 XBig12= 1.56D-15 3.61D-09. 5 vectors produced by pass 15 Test12= 1.71D-14 1.04D-09 XBig12= 4.25D-15 5.65D-09. 5 vectors produced by pass 16 Test12= 1.71D-14 1.04D-09 XBig12= 1.93D-15 4.02D-09. 5 vectors produced by pass 17 Test12= 1.71D-14 1.04D-09 XBig12= 3.17D-15 4.83D-09. 5 vectors produced by pass 18 Test12= 1.71D-14 1.04D-09 XBig12= 2.00D-15 4.84D-09. 5 vectors produced by pass 19 Test12= 1.71D-14 1.04D-09 XBig12= 2.70D-15 4.71D-09. 5 vectors produced by pass 20 Test12= 1.71D-14 1.04D-09 XBig12= 2.91D-15 4.84D-09. 5 vectors produced by pass 21 Test12= 1.71D-14 1.04D-09 XBig12= 1.64D-15 3.53D-09. 5 vectors produced by pass 22 Test12= 1.71D-14 1.04D-09 XBig12= 3.47D-15 4.40D-09. 5 vectors produced by pass 23 Test12= 1.71D-14 1.04D-09 XBig12= 2.24D-15 4.31D-09. 5 vectors produced by pass 24 Test12= 1.71D-14 1.04D-09 XBig12= 3.33D-15 6.08D-09. 5 vectors produced by pass 25 Test12= 1.71D-14 1.04D-09 XBig12= 3.14D-15 4.85D-09. 5 vectors produced by pass 26 Test12= 1.71D-14 1.04D-09 XBig12= 3.21D-15 5.16D-09. 5 vectors produced by pass 27 Test12= 1.71D-14 1.04D-09 XBig12= 1.39D-15 3.36D-09. 5 vectors produced by pass 28 Test12= 1.71D-14 1.04D-09 XBig12= 1.26D-15 3.14D-09. 5 vectors produced by pass 29 Test12= 1.71D-14 1.04D-09 XBig12= 1.13D-15 3.40D-09. 5 vectors produced by pass 30 Test12= 1.71D-14 1.04D-09 XBig12= 1.46D-15 3.21D-09. 5 vectors produced by pass 31 Test12= 1.71D-14 1.04D-09 XBig12= 1.01D-15 2.78D-09. 5 vectors produced by pass 32 Test12= 1.71D-14 1.04D-09 XBig12= 5.04D-16 2.40D-09. 5 vectors produced by pass 33 Test12= 1.71D-14 1.04D-09 XBig12= 2.03D-15 3.79D-09. 4 vectors produced by pass 34 Test12= 1.71D-14 1.04D-09 XBig12= 4.43D-16 1.83D-09. 4 vectors produced by pass 35 Test12= 1.71D-14 1.04D-09 XBig12= 6.17D-16 1.93D-09. 4 vectors produced by pass 36 Test12= 1.71D-14 1.04D-09 XBig12= 1.04D-15 3.37D-09. 4 vectors produced by pass 37 Test12= 1.71D-14 1.04D-09 XBig12= 1.29D-15 2.88D-09. 4 vectors produced by pass 38 Test12= 1.71D-14 1.04D-09 XBig12= 1.52D-15 2.92D-09. 4 vectors produced by pass 39 Test12= 1.71D-14 1.04D-09 XBig12= 9.60D-16 2.10D-09. 4 vectors produced by pass 40 Test12= 1.71D-14 1.04D-09 XBig12= 8.69D-16 2.49D-09. 4 vectors produced by pass 41 Test12= 1.71D-14 1.04D-09 XBig12= 1.28D-15 2.90D-09. 3 vectors produced by pass 42 Test12= 1.71D-14 1.04D-09 XBig12= 4.78D-16 1.84D-09. 3 vectors produced by pass 43 Test12= 1.71D-14 1.04D-09 XBig12= 1.32D-15 2.84D-09. 3 vectors produced by pass 44 Test12= 1.71D-14 1.04D-09 XBig12= 1.84D-15 3.23D-09. 2 vectors produced by pass 45 Test12= 1.71D-14 1.04D-09 XBig12= 6.77D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 807 with 96 vectors. Isotropic polarizability for W= 0.000000 118.81 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61579 -10.58017 -10.54663 -10.53696 -10.53030 Alpha occ. eigenvalues -- -10.53026 -10.52862 -10.52836 -10.52101 -10.52099 Alpha occ. eigenvalues -- -10.52075 -1.14183 -0.95053 -0.90451 -0.84267 Alpha occ. eigenvalues -- -0.81708 -0.77794 -0.77669 -0.70345 -0.69883 Alpha occ. eigenvalues -- -0.65907 -0.60902 -0.57837 -0.54097 -0.53140 Alpha occ. eigenvalues -- -0.51585 -0.50989 -0.50407 -0.49622 -0.47384 Alpha occ. eigenvalues -- -0.47290 -0.44913 -0.44324 -0.43821 -0.42658 Alpha occ. eigenvalues -- -0.41926 -0.40706 -0.40241 -0.39818 -0.38174 Alpha occ. eigenvalues -- -0.36935 -0.36264 -0.35233 -0.32937 Alpha virt. eigenvalues -- 0.00879 0.01831 0.02177 0.02351 0.03609 Alpha virt. eigenvalues -- 0.04371 0.04462 0.04539 0.05027 0.06737 Alpha virt. eigenvalues -- 0.07116 0.07437 0.07587 0.07901 0.08000 Alpha virt. eigenvalues -- 0.08869 0.09656 0.10844 0.11064 0.11639 Alpha virt. eigenvalues -- 0.11911 0.11971 0.12166 0.13869 0.14397 Alpha virt. eigenvalues -- 0.14813 0.15460 0.15784 0.16837 0.17088 Alpha virt. eigenvalues -- 0.17702 0.17953 0.18359 0.18843 0.19284 Alpha virt. eigenvalues -- 0.20182 0.20390 0.21551 0.21885 0.22072 Alpha virt. eigenvalues -- 0.22647 0.22814 0.23350 0.23944 0.24308 Alpha virt. eigenvalues -- 0.24773 0.25284 0.25692 0.26291 0.26775 Alpha virt. eigenvalues -- 0.27440 0.27850 0.28294 0.28515 0.29486 Alpha virt. eigenvalues -- 0.29670 0.30267 0.30449 0.31062 0.31915 Alpha virt. eigenvalues -- 0.32481 0.33204 0.33555 0.33714 0.34184 Alpha virt. eigenvalues -- 0.34607 0.35062 0.35620 0.36306 0.37159 Alpha virt. eigenvalues -- 0.37582 0.37786 0.38768 0.42436 0.43393 Alpha virt. eigenvalues -- 0.44465 0.46016 0.46299 0.46537 0.47710 Alpha virt. eigenvalues -- 0.49098 0.50075 0.51142 0.53594 0.54155 Alpha virt. eigenvalues -- 0.54193 0.55409 0.56539 0.57378 0.58435 Alpha virt. eigenvalues -- 0.59769 0.59906 0.60124 0.62097 0.62715 Alpha virt. eigenvalues -- 0.63604 0.64656 0.65237 0.65852 0.66167 Alpha virt. eigenvalues -- 0.67090 0.68392 0.68783 0.69134 0.69636 Alpha virt. eigenvalues -- 0.70281 0.70435 0.70722 0.71660 0.72936 Alpha virt. eigenvalues -- 0.73443 0.74137 0.74676 0.75875 0.77510 Alpha virt. eigenvalues -- 0.77761 0.78496 0.78623 0.79038 0.80159 Alpha virt. eigenvalues -- 0.80612 0.81129 0.82050 0.83071 0.83473 Alpha virt. eigenvalues -- 0.85701 0.86224 0.88656 0.88890 0.90607 Alpha virt. eigenvalues -- 0.91860 0.92351 0.94462 0.95024 0.96758 Alpha virt. eigenvalues -- 0.97587 0.99297 1.01698 1.03038 1.04831 Alpha virt. eigenvalues -- 1.06217 1.06924 1.09613 1.09840 1.10805 Alpha virt. eigenvalues -- 1.11917 1.14921 1.15881 1.17031 1.17529 Alpha virt. eigenvalues -- 1.19672 1.21346 1.22213 1.22919 1.24062 Alpha virt. eigenvalues -- 1.24920 1.25745 1.26927 1.28266 1.29089 Alpha virt. eigenvalues -- 1.29458 1.31662 1.32845 1.33062 1.33627 Alpha virt. eigenvalues -- 1.35695 1.36135 1.37215 1.37836 1.38154 Alpha virt. eigenvalues -- 1.39879 1.41258 1.42285 1.42459 1.44460 Alpha virt. eigenvalues -- 1.45569 1.47066 1.47637 1.50877 1.52906 Alpha virt. eigenvalues -- 1.53219 1.54540 1.55229 1.56804 1.58682 Alpha virt. eigenvalues -- 1.59806 1.61002 1.62717 1.64274 1.65740 Alpha virt. eigenvalues -- 1.67819 1.68830 1.72698 1.77445 1.81785 Alpha virt. eigenvalues -- 1.82230 1.84216 1.84970 1.86082 1.87283 Alpha virt. eigenvalues -- 1.88256 1.90761 1.92191 1.93590 1.96127 Alpha virt. eigenvalues -- 1.96812 1.98862 2.00115 2.02963 2.03282 Alpha virt. eigenvalues -- 2.08378 2.08729 2.09207 2.10910 2.11575 Alpha virt. eigenvalues -- 2.13137 2.18145 2.20552 2.20762 2.24123 Alpha virt. eigenvalues -- 2.25393 2.26380 2.28222 2.29514 2.30829 Alpha virt. eigenvalues -- 2.31502 2.32246 2.33556 2.35653 2.35726 Alpha virt. eigenvalues -- 2.36724 2.38689 2.39606 2.40748 2.40936 Alpha virt. eigenvalues -- 2.41910 2.42277 2.42682 2.43754 2.44429 Alpha virt. eigenvalues -- 2.45328 2.45910 2.47930 2.48649 2.51155 Alpha virt. eigenvalues -- 2.52024 2.52236 2.55954 2.57677 2.58014 Alpha virt. eigenvalues -- 2.63427 2.65468 2.70283 2.72326 2.73068 Alpha virt. eigenvalues -- 2.75239 2.76493 2.78917 2.80501 2.81174 Alpha virt. eigenvalues -- 2.81949 2.82828 2.85938 2.90283 2.90415 Alpha virt. eigenvalues -- 2.94466 2.95225 2.95709 2.99501 3.00513 Alpha virt. eigenvalues -- 3.01463 3.01741 3.04856 3.06302 3.06682 Alpha virt. eigenvalues -- 3.08192 3.13593 3.20403 3.22579 3.24528 Alpha virt. eigenvalues -- 3.27952 3.29373 3.30671 3.33897 3.34728 Alpha virt. eigenvalues -- 3.35974 3.37058 3.37214 3.39619 3.40429 Alpha virt. eigenvalues -- 3.41964 3.43364 3.44178 3.46648 3.49535 Alpha virt. eigenvalues -- 3.51142 3.54067 3.54389 3.55373 3.58807 Alpha virt. eigenvalues -- 3.59209 3.60081 3.61137 3.61935 3.63158 Alpha virt. eigenvalues -- 3.64668 3.65487 3.66859 3.67594 3.68182 Alpha virt. eigenvalues -- 3.68921 3.70853 3.72526 3.74002 3.74650 Alpha virt. eigenvalues -- 3.76858 3.77620 3.78406 3.79119 3.80707 Alpha virt. eigenvalues -- 3.81498 3.84371 3.85975 3.88641 3.89118 Alpha virt. eigenvalues -- 3.90550 3.96483 3.97843 3.99212 4.00792 Alpha virt. eigenvalues -- 4.05006 4.07806 4.11277 4.16735 4.23843 Alpha virt. eigenvalues -- 4.24243 4.24938 4.25947 4.26371 4.28187 Alpha virt. eigenvalues -- 4.29726 4.29900 4.36322 4.39207 4.40267 Alpha virt. eigenvalues -- 4.43762 4.44525 4.47351 4.54593 4.55140 Alpha virt. eigenvalues -- 4.57633 4.58775 4.63370 4.64856 5.27714 Alpha virt. eigenvalues -- 5.58476 5.92011 6.91314 7.01511 7.07001 Alpha virt. eigenvalues -- 7.18865 7.36022 23.86907 23.97849 24.04110 Alpha virt. eigenvalues -- 24.07374 24.08766 24.09675 24.15670 24.17171 Alpha virt. eigenvalues -- 24.18005 24.23158 50.11845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.436986 -0.719195 -0.128610 0.097122 -0.026725 -0.270462 2 C -0.719195 7.451563 -0.367566 0.226461 -0.135122 0.189852 3 C -0.128610 -0.367566 6.372013 -0.364549 -0.093400 0.123828 4 C 0.097122 0.226461 -0.364549 5.810980 0.024666 -0.000509 5 C -0.026725 -0.135122 -0.093400 0.024666 5.561623 -0.002520 6 C -0.270462 0.189852 0.123828 -0.000509 -0.002520 5.770697 7 H -0.135558 0.023588 -0.012621 -0.028057 0.023501 0.504815 8 H -0.025077 0.008939 0.003402 0.014868 -0.070679 0.434935 9 O 0.044210 -0.016790 0.053273 -0.060199 0.125299 -0.052433 10 H 0.003932 -0.010311 0.001678 -0.055518 0.149583 -0.055510 11 H -0.036358 0.023641 -0.046980 -0.058625 0.570877 -0.062673 12 H -0.008162 0.024688 -0.143053 0.508846 0.025290 -0.029496 13 H 0.004169 0.007261 -0.021961 0.433640 -0.071836 0.014909 14 H 0.030816 -0.073225 0.390462 -0.010932 0.015904 -0.013061 15 H -0.060348 0.068804 0.402704 -0.009153 -0.011093 0.009342 16 C 0.566147 -1.271044 0.248730 -0.091028 0.081560 -0.150005 17 C -0.113034 0.059338 -0.018814 -0.011688 0.019590 0.013931 18 H 0.027795 -0.090585 0.000845 -0.001673 -0.000028 0.007775 19 H -0.022320 0.050849 -0.001461 -0.000335 -0.001876 -0.005879 20 H 0.005302 0.029505 0.002729 0.000231 0.000049 0.001016 21 C -0.102750 0.213325 -0.128796 0.016099 0.004289 -0.005015 22 H 0.000054 -0.041728 0.003035 0.007941 0.000519 -0.002105 23 H 0.001911 0.041613 0.003522 0.000401 -0.000187 0.000550 24 H 0.002324 -0.036740 0.004972 -0.004857 -0.000227 0.000161 25 C -0.097553 0.145983 -0.026710 -0.005934 -0.060129 0.031391 26 H -0.027774 0.070088 -0.022659 -0.000837 -0.000235 0.000972 27 H 0.004093 0.029561 0.006029 0.001482 -0.000362 0.001315 28 H 0.013572 -0.084854 0.017797 0.003601 0.002746 -0.001075 29 H -0.095686 0.542564 -0.066676 -0.010540 0.008513 -0.005080 30 H 0.428461 -0.079312 0.026966 -0.012662 0.011139 -0.013865 31 H 0.355991 0.105089 -0.054488 0.012305 -0.012089 -0.008877 7 8 9 10 11 12 1 C -0.135558 -0.025077 0.044210 0.003932 -0.036358 -0.008162 2 C 0.023588 0.008939 -0.016790 -0.010311 0.023641 0.024688 3 C -0.012621 0.003402 0.053273 0.001678 -0.046980 -0.143053 4 C -0.028057 0.014868 -0.060199 -0.055518 -0.058625 0.508846 5 C 0.023501 -0.070679 0.125299 0.149583 0.570877 0.025290 6 C 0.504815 0.434935 -0.052433 -0.055510 -0.062673 -0.029496 7 H 0.514056 -0.034054 -0.011026 0.003256 0.004600 -0.002320 8 H -0.034054 0.516681 0.002762 -0.001247 -0.008129 -0.000260 9 O -0.011026 0.002762 8.140430 0.223642 -0.069902 -0.010693 10 H 0.003256 -0.001247 0.223642 0.476119 0.008332 0.003081 11 H 0.004600 -0.008129 -0.069902 0.008332 0.543188 0.004531 12 H -0.002320 -0.000260 -0.010693 0.003081 0.004531 0.512915 13 H -0.000275 -0.000125 0.002890 -0.001170 -0.008104 -0.034086 14 H -0.000093 0.000138 -0.000557 0.000007 -0.000098 -0.005096 15 H -0.000609 -0.000030 -0.000113 -0.000033 -0.002050 0.005121 16 C -0.003862 0.000838 0.002506 -0.000644 -0.003491 -0.005107 17 C -0.000616 0.001016 -0.000387 0.000099 0.000488 0.000524 18 H -0.000028 0.000015 0.000003 0.000000 -0.000002 0.000001 19 H -0.000008 0.000019 0.000000 0.000000 -0.000001 -0.000002 20 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000154 -0.000313 -0.000133 0.000098 0.000172 -0.001651 22 H 0.000003 0.000000 0.000002 0.000000 -0.000002 -0.000007 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 24 H 0.000004 0.000001 0.000000 0.000000 -0.000001 -0.000008 25 C 0.000362 -0.000318 0.000570 -0.000230 -0.001384 -0.000110 26 H -0.000011 0.000038 0.000008 0.000000 0.000025 -0.000002 27 H 0.000001 -0.000002 0.000000 0.000000 0.000002 0.000002 28 H 0.000005 -0.000003 0.000006 0.000000 0.000017 -0.000009 29 H -0.002450 0.000093 -0.000084 -0.000174 -0.000739 -0.002809 30 H -0.006537 -0.004839 -0.000586 0.000006 -0.000197 -0.000105 31 H 0.005139 -0.005863 -0.000121 -0.000046 -0.002071 -0.000599 13 14 15 16 17 18 1 C 0.004169 0.030816 -0.060348 0.566147 -0.113034 0.027795 2 C 0.007261 -0.073225 0.068804 -1.271044 0.059338 -0.090585 3 C -0.021961 0.390462 0.402704 0.248730 -0.018814 0.000845 4 C 0.433640 -0.010932 -0.009153 -0.091028 -0.011688 -0.001673 5 C -0.071836 0.015904 -0.011093 0.081560 0.019590 -0.000028 6 C 0.014909 -0.013061 0.009342 -0.150005 0.013931 0.007775 7 H -0.000275 -0.000093 -0.000609 -0.003862 -0.000616 -0.000028 8 H -0.000125 0.000138 -0.000030 0.000838 0.001016 0.000015 9 O 0.002890 -0.000557 -0.000113 0.002506 -0.000387 0.000003 10 H -0.001170 0.000007 -0.000033 -0.000644 0.000099 0.000000 11 H -0.008104 -0.000098 -0.002050 -0.003491 0.000488 -0.000002 12 H -0.034086 -0.005096 0.005121 -0.005107 0.000524 0.000001 13 H 0.516795 -0.005174 -0.005710 0.000730 -0.000356 0.000000 14 H -0.005174 0.547369 -0.033852 0.047701 -0.002359 0.000041 15 H -0.005710 -0.033852 0.509328 -0.055871 0.002691 0.000011 16 C 0.000730 0.047701 -0.055871 6.268428 -0.027104 0.063916 17 C -0.000356 -0.002359 0.002691 -0.027104 5.924631 0.357687 18 H 0.000000 0.000041 0.000011 0.063916 0.357687 0.520587 19 H 0.000001 0.000029 0.000003 -0.054887 0.402548 -0.026928 20 H 0.000000 -0.000040 -0.000007 -0.031296 0.427780 -0.026555 21 C 0.000495 -0.015267 0.004548 -0.029949 -0.167846 0.024257 22 H 0.000021 -0.000338 -0.000208 0.023136 0.034206 -0.000397 23 H -0.000001 0.000059 -0.000087 -0.036345 -0.037567 0.000034 24 H 0.000006 0.000042 0.000045 0.021545 -0.015305 -0.000001 25 C 0.000862 -0.011788 0.009803 0.062786 -0.246064 -0.010089 26 H 0.000000 0.000195 -0.001071 -0.028566 -0.003392 0.000679 27 H -0.000002 -0.000169 0.000263 -0.034046 -0.029928 -0.000111 28 H 0.000024 -0.001115 -0.003209 0.047084 0.026845 0.000201 29 H 0.000093 -0.005673 0.004415 -0.029431 -0.013371 -0.000168 30 H 0.000138 -0.000367 -0.000043 -0.010905 0.001028 -0.004223 31 H -0.000025 -0.000297 -0.002144 -0.030832 -0.002181 -0.001312 19 20 21 22 23 24 1 C -0.022320 0.005302 -0.102750 0.000054 0.001911 0.002324 2 C 0.050849 0.029505 0.213325 -0.041728 0.041613 -0.036740 3 C -0.001461 0.002729 -0.128796 0.003035 0.003522 0.004972 4 C -0.000335 0.000231 0.016099 0.007941 0.000401 -0.004857 5 C -0.001876 0.000049 0.004289 0.000519 -0.000187 -0.000227 6 C -0.005879 0.001016 -0.005015 -0.002105 0.000550 0.000161 7 H -0.000008 -0.000003 0.000154 0.000003 0.000000 0.000004 8 H 0.000019 -0.000001 -0.000313 0.000000 0.000000 0.000001 9 O 0.000000 0.000000 -0.000133 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000098 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000172 -0.000002 0.000000 -0.000001 12 H -0.000002 0.000000 -0.001651 -0.000007 -0.000005 -0.000008 13 H 0.000001 0.000000 0.000495 0.000021 -0.000001 0.000006 14 H 0.000029 -0.000040 -0.015267 -0.000338 0.000059 0.000042 15 H 0.000003 -0.000007 0.004548 -0.000208 -0.000087 0.000045 16 C -0.054887 -0.031296 -0.029949 0.023136 -0.036345 0.021545 17 C 0.402548 0.427780 -0.167846 0.034206 -0.037567 -0.015305 18 H -0.026928 -0.026555 0.024257 -0.000397 0.000034 -0.000001 19 H 0.502290 -0.024635 -0.018622 -0.000074 0.000030 0.001036 20 H -0.024635 0.507719 -0.028184 0.000155 0.001637 -0.000038 21 C -0.018622 -0.028184 5.903495 0.383593 0.428503 0.365811 22 H -0.000074 0.000155 0.383593 0.522959 -0.026362 -0.025934 23 H 0.000030 0.001637 0.428503 -0.026362 0.507496 -0.025327 24 H 0.001036 -0.000038 0.365811 -0.025934 -0.025327 0.510002 25 C 0.033692 -0.028538 -0.283992 -0.031458 -0.022021 0.040578 26 H -0.000283 0.000155 0.036214 0.000058 -0.000037 -0.000398 27 H 0.000045 0.001258 -0.034939 0.000159 0.001240 -0.000051 28 H -0.000376 -0.000025 -0.003336 0.000964 0.000102 -0.000010 29 H 0.000611 -0.000208 -0.007992 -0.000483 -0.000073 0.002781 30 H -0.000261 0.000747 -0.004835 0.000044 -0.000031 0.000095 31 H 0.000099 -0.000165 0.002074 0.000002 -0.000007 0.000037 25 26 27 28 29 30 1 C -0.097553 -0.027774 0.004093 0.013572 -0.095686 0.428461 2 C 0.145983 0.070088 0.029561 -0.084854 0.542564 -0.079312 3 C -0.026710 -0.022659 0.006029 0.017797 -0.066676 0.026966 4 C -0.005934 -0.000837 0.001482 0.003601 -0.010540 -0.012662 5 C -0.060129 -0.000235 -0.000362 0.002746 0.008513 0.011139 6 C 0.031391 0.000972 0.001315 -0.001075 -0.005080 -0.013865 7 H 0.000362 -0.000011 0.000001 0.000005 -0.002450 -0.006537 8 H -0.000318 0.000038 -0.000002 -0.000003 0.000093 -0.004839 9 O 0.000570 0.000008 0.000000 0.000006 -0.000084 -0.000586 10 H -0.000230 0.000000 0.000000 0.000000 -0.000174 0.000006 11 H -0.001384 0.000025 0.000002 0.000017 -0.000739 -0.000197 12 H -0.000110 -0.000002 0.000002 -0.000009 -0.002809 -0.000105 13 H 0.000862 0.000000 -0.000002 0.000024 0.000093 0.000138 14 H -0.011788 0.000195 -0.000169 -0.001115 -0.005673 -0.000367 15 H 0.009803 -0.001071 0.000263 -0.003209 0.004415 -0.000043 16 C 0.062786 -0.028566 -0.034046 0.047084 -0.029431 -0.010905 17 C -0.246064 -0.003392 -0.029928 0.026845 -0.013371 0.001028 18 H -0.010089 0.000679 -0.000111 0.000201 -0.000168 -0.004223 19 H 0.033692 -0.000283 0.000045 -0.000376 0.000611 -0.000261 20 H -0.028538 0.000155 0.001258 -0.000025 -0.000208 0.000747 21 C -0.283992 0.036214 -0.034939 -0.003336 -0.007992 -0.004835 22 H -0.031458 0.000058 0.000159 0.000964 -0.000483 0.000044 23 H -0.022021 -0.000037 0.001240 0.000102 -0.000073 -0.000031 24 H 0.040578 -0.000398 -0.000051 -0.000010 0.002781 0.000095 25 C 5.859786 0.360843 0.439142 0.356327 0.011999 0.007953 26 H 0.360843 0.509364 -0.025465 -0.026028 -0.000508 -0.000490 27 H 0.439142 -0.025465 0.501992 -0.025294 -0.000157 -0.000054 28 H 0.356327 -0.026028 -0.025294 0.517015 -0.000155 0.000063 29 H 0.011999 -0.000508 -0.000157 -0.000155 0.521665 -0.004420 30 H 0.007953 -0.000490 -0.000054 0.000063 -0.004420 0.547778 31 H -0.002336 -0.002618 -0.000103 -0.000049 0.004371 -0.033292 31 1 C 0.355991 2 C 0.105089 3 C -0.054488 4 C 0.012305 5 C -0.012089 6 C -0.008877 7 H 0.005139 8 H -0.005863 9 O -0.000121 10 H -0.000046 11 H -0.002071 12 H -0.000599 13 H -0.000025 14 H -0.000297 15 H -0.002144 16 C -0.030832 17 C -0.002181 18 H -0.001312 19 H 0.000099 20 H -0.000165 21 C 0.002074 22 H 0.000002 23 H -0.000007 24 H 0.000037 25 C -0.002336 26 H -0.002618 27 H -0.000103 28 H -0.000049 29 H 0.004371 30 H -0.033292 31 H 0.508440 Mulliken charges: 1 1 C -0.153273 2 C -0.386241 3 C -0.163641 4 C -0.431547 5 C -0.138643 6 C -0.426924 7 H 0.158648 8 H 0.167197 9 O -0.372576 10 H 0.255052 11 H 0.144932 12 H 0.158580 13 H 0.166793 14 H 0.146739 15 H 0.168552 16 C 0.459306 17 C -0.582391 18 H 0.158252 19 H 0.166696 20 H 0.161412 21 C -0.549504 22 H 0.152244 23 H 0.160950 24 H 0.159460 25 C -0.533423 26 H 0.161736 27 H 0.164098 28 H 0.159172 29 H 0.149771 30 H 0.152607 31 H 0.165968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165302 2 C -0.236470 3 C 0.151650 4 C -0.106174 5 C 0.006289 6 C -0.101079 9 O -0.117524 16 C 0.459306 17 C -0.096031 21 C -0.076851 25 C -0.048417 APT charges: 1 1 C 0.040850 2 C 0.061078 3 C 0.041875 4 C 0.026130 5 C 0.485387 6 C 0.028248 7 H -0.034227 8 H -0.028248 9 O -0.652739 10 H 0.249030 11 H -0.039494 12 H -0.033634 13 H -0.028401 14 H -0.019961 15 H -0.018595 16 C 0.121007 17 C -0.006072 18 H -0.005115 19 H -0.010451 20 H -0.016426 21 C -0.006552 22 H -0.003677 23 H -0.016977 24 H -0.009214 25 C -0.013739 26 H -0.004218 27 H -0.011166 28 H -0.004765 29 H -0.051475 30 H -0.018006 31 H -0.020453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002392 2 C 0.009603 3 C 0.003320 4 C -0.035905 5 C 0.445893 6 C -0.034227 9 O -0.403709 16 C 0.121007 17 C -0.038064 21 C -0.036421 25 C -0.033889 Electronic spatial extent (au): = 2257.1824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6381 Y= 0.0220 Z= -0.9790 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7047 YY= -72.5193 ZZ= -70.2136 XY= 0.0700 XZ= -4.7511 YZ= -0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5588 YY= 2.6266 ZZ= 4.9323 XY= 0.0700 XZ= -4.7511 YZ= -0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7366 YYY= -0.9388 ZZZ= -3.3732 XYY= 6.8609 XXY= 0.2943 XXZ= -20.4871 XZZ= 16.3353 YZZ= 0.9040 YYZ= 1.7222 XYZ= 0.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2379.5713 YYYY= -563.3344 ZZZZ= -317.5401 XXXY= 0.8455 XXXZ= -100.4237 YYYX= 1.6931 YYYZ= -0.2165 ZZZX= -4.6072 ZZZY= -0.0402 XXYY= -471.6241 XXZZ= -391.3485 YYZZ= -149.8483 XXYZ= -0.4312 YYXZ= -0.3086 ZZXY= -1.5008 N-N= 6.905541423826D+02 E-N=-2.468696195242D+03 KE= 4.662713013482D+02 Exact polarizability: 136.826 -0.060 113.457 -1.335 -0.101 106.147 Approx polarizability: 143.184 0.066 138.565 -1.798 -0.079 142.752 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.0169 -9.5889 0.0008 0.0008 0.0009 14.2340 Low frequencies --- 27.3361 83.2234 186.0900 Diagonal vibrational polarizability: 7.9658753 31.0201753 4.8922423 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 -- 26.6833 83.1338 186.0833 Red. masses -- 2.3389 3.7406 2.5670 Frc consts -- 0.0010 0.0152 0.0524 IR Inten -- 0.0201 0.9937 0.0986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.12 -0.01 0.01 -0.18 -0.03 -0.12 0.05 2 6 0.00 -0.02 0.00 -0.02 -0.01 -0.12 0.00 -0.11 0.00 3 6 0.00 0.03 0.13 0.00 -0.02 -0.18 0.03 -0.12 -0.04 4 6 0.00 -0.02 0.12 0.02 0.01 -0.08 0.07 -0.02 0.05 5 6 0.00 0.03 0.00 -0.05 0.00 0.04 0.01 0.04 0.01 6 6 0.00 -0.01 -0.10 0.02 -0.01 -0.08 -0.06 -0.02 -0.01 7 1 0.00 -0.11 -0.11 0.10 -0.07 -0.08 -0.11 -0.05 -0.02 8 1 0.00 0.02 -0.18 -0.01 0.00 -0.08 -0.10 0.02 -0.06 9 8 0.00 0.00 -0.01 0.01 0.01 0.27 0.00 0.14 -0.02 10 1 -0.01 -0.05 -0.01 0.18 0.00 0.29 -0.02 0.17 -0.03 11 1 0.01 0.13 0.00 -0.23 0.00 0.04 0.04 0.07 0.01 12 1 -0.01 -0.12 0.12 0.11 0.07 -0.08 0.13 -0.07 0.06 13 1 0.00 0.02 0.20 0.00 0.00 -0.08 0.10 0.02 0.11 14 1 -0.01 -0.01 0.26 0.03 -0.01 -0.26 0.11 -0.12 -0.15 15 1 0.02 0.17 0.13 -0.05 -0.10 -0.18 -0.05 -0.21 -0.05 16 6 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 17 6 0.02 0.04 0.13 -0.03 0.01 0.09 0.14 0.06 -0.04 18 1 0.02 -0.03 0.22 0.04 0.00 0.07 0.07 0.01 0.05 19 1 0.03 0.15 0.16 -0.13 0.01 0.06 0.32 0.09 0.03 20 1 0.02 0.05 0.10 -0.03 0.01 0.20 0.13 0.11 -0.22 21 6 -0.02 0.08 -0.12 -0.09 0.00 0.09 -0.14 0.06 0.02 22 1 0.08 0.05 -0.33 -0.06 0.00 0.06 -0.08 0.04 -0.12 23 1 0.00 -0.01 0.00 -0.07 0.01 0.21 -0.11 0.05 0.22 24 1 -0.14 0.27 -0.12 -0.21 0.00 0.07 -0.33 0.15 0.00 25 6 0.01 -0.15 -0.02 0.14 0.00 0.05 -0.02 0.06 0.00 26 1 0.12 -0.29 0.05 0.23 -0.04 0.02 0.13 -0.05 0.00 27 1 0.02 -0.03 0.01 0.16 0.05 0.15 0.00 0.28 0.01 28 1 -0.11 -0.23 -0.15 0.12 -0.02 0.01 -0.22 -0.01 -0.01 29 1 0.01 -0.13 0.00 -0.11 -0.01 -0.13 0.00 -0.08 0.00 30 1 0.00 -0.01 -0.21 0.01 -0.02 -0.26 -0.09 -0.11 0.14 31 1 -0.02 0.14 -0.12 -0.06 0.09 -0.19 0.02 -0.20 0.06 4 5 6 A A A Frequencies -- 209.5152 238.2409 243.8381 Red. masses -- 1.5295 1.6433 1.8620 Frc consts -- 0.0396 0.0550 0.0652 IR Inten -- 1.2482 2.8871 1.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.05 -0.03 -0.01 -0.08 -0.03 -0.01 -0.06 2 6 0.00 -0.01 -0.03 0.00 -0.07 0.03 0.00 -0.01 -0.08 3 6 0.01 0.03 0.05 0.04 -0.02 0.09 -0.02 -0.01 -0.05 4 6 -0.02 0.01 -0.04 -0.01 0.00 -0.11 0.03 -0.02 0.13 5 6 0.01 -0.03 0.03 -0.01 -0.03 -0.02 0.03 0.00 0.08 6 6 0.02 0.02 0.14 0.00 0.00 0.03 0.01 0.00 0.11 7 1 0.16 0.17 0.16 0.08 0.07 0.04 0.12 0.06 0.12 8 1 -0.02 -0.02 0.31 -0.04 -0.03 0.13 -0.04 -0.01 0.19 9 8 -0.01 -0.02 -0.04 0.00 0.04 0.03 -0.01 0.02 -0.10 10 1 -0.06 0.11 -0.04 0.04 0.30 0.03 -0.15 0.04 -0.11 11 1 0.06 -0.13 0.03 -0.05 -0.11 -0.02 0.15 0.01 0.08 12 1 -0.09 0.09 -0.04 -0.14 0.12 -0.12 0.15 -0.10 0.14 13 1 -0.01 -0.02 -0.13 0.06 -0.03 -0.26 -0.03 0.00 0.24 14 1 -0.01 0.00 0.17 -0.01 -0.06 0.24 0.02 0.00 -0.12 15 1 0.07 0.14 0.06 0.19 0.10 0.10 -0.14 -0.03 -0.06 16 6 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.04 17 6 -0.01 -0.03 -0.05 0.10 0.03 0.02 -0.01 0.02 0.03 18 1 -0.06 -0.01 -0.05 0.18 0.01 0.01 0.18 0.03 -0.08 19 1 0.02 -0.03 -0.04 0.11 0.00 0.01 -0.23 -0.05 -0.05 20 1 -0.01 -0.06 -0.09 0.09 0.13 0.03 -0.01 0.09 0.29 21 6 -0.04 -0.02 0.03 -0.04 0.02 0.00 -0.06 0.01 0.00 22 1 0.20 0.00 -0.22 -0.22 0.00 0.15 -0.31 -0.01 0.24 23 1 0.00 -0.20 0.35 -0.06 0.18 -0.18 -0.09 0.24 -0.21 24 1 -0.38 0.16 -0.01 0.16 -0.11 0.02 0.17 -0.21 0.02 25 6 0.06 0.02 -0.01 -0.06 -0.01 0.00 0.07 -0.02 -0.02 26 1 0.24 -0.09 -0.02 -0.27 0.13 0.00 0.02 0.03 -0.04 27 1 0.09 0.20 0.07 -0.09 -0.24 -0.08 0.07 -0.13 0.01 28 1 -0.09 -0.05 -0.06 0.14 0.07 0.07 0.18 0.01 -0.03 29 1 0.02 -0.07 -0.03 -0.01 -0.16 0.03 0.00 -0.01 -0.08 30 1 0.02 -0.01 -0.16 0.00 -0.06 -0.24 0.03 -0.02 -0.14 31 1 -0.16 0.09 -0.06 -0.12 0.13 -0.10 -0.15 0.03 -0.07 7 8 9 A A A Frequencies -- 260.4373 287.6209 299.5863 Red. masses -- 1.2474 2.5465 1.2361 Frc consts -- 0.0498 0.1241 0.0654 IR Inten -- 0.0877 0.5237 33.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.05 0.01 -0.05 0.02 -0.02 0.03 2 6 0.01 0.01 0.01 -0.03 0.01 0.01 0.00 0.01 0.02 3 6 -0.02 0.00 0.01 0.03 0.03 -0.03 0.00 0.01 0.03 4 6 -0.04 0.00 -0.02 0.06 0.06 -0.01 0.00 -0.04 -0.01 5 6 -0.05 0.00 -0.01 0.12 0.02 0.01 0.01 -0.04 -0.01 6 6 -0.02 0.02 0.00 0.09 0.01 0.01 0.00 -0.05 -0.03 7 1 -0.01 0.04 0.01 0.14 0.02 0.02 -0.05 -0.10 -0.03 8 1 -0.01 0.01 0.02 0.04 0.03 0.03 0.04 -0.04 -0.08 9 8 -0.05 0.00 0.00 0.13 -0.03 -0.01 0.02 0.03 0.02 10 1 -0.05 0.01 0.00 0.12 -0.18 -0.01 0.05 0.73 0.03 11 1 -0.06 -0.01 -0.01 0.15 0.01 0.01 0.00 -0.04 -0.01 12 1 -0.06 0.02 -0.02 0.06 0.11 -0.01 -0.01 -0.06 -0.01 13 1 -0.02 0.01 -0.04 0.04 0.03 -0.06 -0.02 -0.05 0.00 14 1 -0.04 0.02 -0.01 0.08 0.02 -0.10 -0.03 0.00 0.08 15 1 -0.03 -0.01 0.01 -0.02 -0.03 -0.03 0.03 0.05 0.03 16 6 0.02 -0.01 0.00 -0.07 -0.01 0.03 -0.01 0.01 -0.01 17 6 0.07 0.01 -0.01 -0.06 -0.01 0.01 -0.07 -0.01 -0.02 18 1 0.00 -0.03 0.06 -0.01 0.00 -0.01 0.10 0.07 -0.20 19 1 0.19 0.06 0.04 -0.09 -0.04 0.00 -0.32 -0.16 -0.12 20 1 0.06 0.01 -0.14 -0.06 0.02 0.06 -0.06 0.01 0.26 21 6 0.05 -0.03 0.01 -0.09 -0.03 0.05 0.00 0.02 -0.03 22 1 -0.14 -0.03 0.25 -0.16 -0.02 0.16 -0.02 0.02 -0.03 23 1 0.02 0.12 -0.23 -0.09 0.05 0.00 -0.01 0.04 -0.07 24 1 0.31 -0.22 0.04 -0.03 -0.13 0.05 0.04 0.04 -0.02 25 6 0.04 -0.02 0.01 -0.23 -0.04 0.00 0.01 0.02 0.00 26 1 0.40 -0.30 0.05 -0.04 -0.26 0.12 0.17 -0.09 0.00 27 1 0.09 0.40 0.10 -0.22 0.29 -0.09 0.04 0.19 0.06 28 1 -0.33 -0.18 -0.12 -0.58 -0.17 -0.08 -0.13 -0.04 -0.05 29 1 0.01 0.00 0.01 -0.09 0.00 0.00 0.02 0.02 0.02 30 1 -0.02 0.01 -0.04 0.09 0.01 -0.11 0.03 0.01 0.08 31 1 -0.02 0.06 -0.01 0.00 0.07 -0.05 0.07 -0.05 0.04 10 11 12 A A A Frequencies -- 307.9193 332.8025 344.9992 Red. masses -- 1.3931 1.7454 1.7543 Frc consts -- 0.0778 0.1139 0.1230 IR Inten -- 22.6428 18.4496 9.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.03 -0.01 -0.05 0.01 0.06 -0.01 2 6 0.00 0.01 -0.02 0.01 -0.04 0.02 0.02 0.02 0.03 3 6 -0.02 -0.01 -0.06 0.01 -0.07 -0.02 -0.03 -0.02 -0.05 4 6 0.01 -0.03 0.04 0.02 -0.03 -0.02 -0.03 0.03 0.03 5 6 0.00 -0.03 0.03 -0.02 -0.02 0.01 -0.05 0.04 0.01 6 6 0.01 -0.03 0.02 -0.02 -0.02 0.03 0.00 0.05 -0.02 7 1 0.06 -0.04 0.02 0.04 0.01 0.04 -0.01 0.02 -0.02 8 1 0.02 -0.03 0.02 -0.03 -0.04 0.08 0.02 0.05 -0.04 9 8 -0.01 -0.01 -0.03 -0.03 0.08 -0.01 -0.06 -0.07 -0.02 10 1 -0.06 0.59 -0.03 -0.06 -0.44 -0.02 -0.09 0.27 -0.02 11 1 0.04 -0.03 0.03 -0.01 -0.06 0.01 -0.04 0.07 0.01 12 1 0.09 -0.08 0.04 0.00 0.01 -0.03 0.03 0.02 0.03 13 1 -0.03 -0.03 0.10 0.04 -0.04 -0.06 -0.01 0.06 0.06 14 1 0.00 0.02 -0.15 0.03 -0.05 -0.08 0.00 0.04 -0.21 15 1 -0.09 -0.08 -0.06 0.00 -0.14 -0.02 -0.11 -0.16 -0.06 16 6 0.00 0.01 0.02 0.02 0.00 0.03 0.04 -0.01 0.04 17 6 -0.01 0.02 0.06 -0.02 -0.01 0.06 0.14 -0.01 -0.04 18 1 -0.25 -0.08 0.29 0.17 0.04 -0.08 0.43 0.08 -0.29 19 1 0.23 0.24 0.19 -0.28 -0.11 -0.04 -0.06 -0.29 -0.17 20 1 -0.01 -0.09 -0.23 -0.01 0.03 0.36 0.13 0.19 0.22 21 6 0.09 -0.03 0.01 0.12 0.02 -0.07 0.04 -0.01 0.05 22 1 0.19 0.00 0.00 0.23 0.03 -0.19 0.17 0.00 -0.08 23 1 0.09 -0.14 0.03 0.12 -0.13 -0.10 0.06 -0.12 0.22 24 1 0.07 0.00 0.01 0.14 0.18 -0.05 -0.15 0.09 0.03 25 6 -0.06 0.04 0.01 -0.05 0.11 0.04 -0.06 -0.08 0.02 26 1 -0.14 0.10 0.01 0.04 0.08 -0.01 -0.14 -0.10 0.12 27 1 -0.08 0.01 -0.07 -0.04 0.29 0.00 -0.08 -0.14 -0.08 28 1 -0.05 0.07 0.09 -0.21 0.09 0.13 -0.06 -0.09 -0.02 29 1 -0.05 0.01 -0.03 -0.02 -0.07 0.02 -0.01 0.04 0.02 30 1 0.03 0.00 -0.15 -0.01 -0.07 -0.19 0.02 0.03 -0.07 31 1 -0.07 0.10 -0.07 -0.10 0.11 -0.07 -0.01 0.12 -0.01 13 14 15 A A A Frequencies -- 367.6718 392.2044 443.8881 Red. masses -- 3.1104 1.9507 2.5704 Frc consts -- 0.2477 0.1768 0.2984 IR Inten -- 20.4017 0.2837 0.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.00 -0.05 0.04 -0.03 0.09 0.04 2 6 0.00 0.11 -0.01 0.01 -0.01 -0.08 -0.03 0.08 0.00 3 6 -0.01 0.09 -0.03 -0.01 0.04 0.03 0.00 0.13 -0.04 4 6 0.01 -0.15 -0.03 -0.02 0.00 -0.01 0.00 0.02 -0.01 5 6 -0.01 -0.14 0.00 -0.01 0.01 -0.03 0.03 -0.03 0.04 6 6 -0.02 -0.15 0.03 -0.02 0.02 -0.01 -0.02 -0.06 0.00 7 1 -0.05 -0.22 0.02 -0.04 0.07 -0.01 -0.11 -0.20 -0.01 8 1 0.14 -0.20 -0.06 -0.04 0.01 0.03 0.04 -0.02 -0.16 9 8 -0.01 0.22 0.00 -0.01 -0.01 0.02 0.02 -0.01 -0.01 10 1 -0.01 -0.35 -0.01 0.04 0.01 0.02 -0.02 0.02 -0.01 11 1 -0.01 -0.21 0.00 -0.04 0.02 -0.03 0.06 -0.04 0.04 12 1 0.05 -0.23 -0.02 -0.04 -0.04 -0.01 0.05 0.05 0.00 13 1 -0.14 -0.20 0.07 -0.02 0.02 0.02 -0.09 -0.03 -0.01 14 1 -0.12 0.12 0.05 -0.01 -0.02 0.18 -0.05 0.14 -0.01 15 1 0.03 0.15 -0.03 0.02 0.20 0.03 0.00 0.16 -0.04 16 6 0.01 0.04 0.00 0.01 0.00 -0.10 -0.03 -0.16 0.00 17 6 0.04 0.04 -0.05 0.05 0.08 0.11 0.13 -0.11 0.06 18 1 0.06 0.06 -0.09 0.28 -0.05 0.18 0.28 -0.21 0.12 19 1 0.09 -0.03 -0.05 -0.16 0.22 0.09 0.18 -0.09 0.08 20 1 0.03 0.09 -0.09 0.04 0.20 0.37 0.12 0.08 0.06 21 6 0.01 -0.02 0.10 0.03 -0.13 0.05 -0.10 -0.08 -0.12 22 1 0.09 0.02 0.13 0.18 -0.04 0.16 -0.20 -0.17 -0.26 23 1 0.03 -0.07 0.22 0.04 -0.24 0.20 -0.10 0.01 -0.15 24 1 -0.12 -0.08 0.07 -0.12 -0.27 0.01 -0.07 0.05 -0.10 25 6 -0.03 -0.10 -0.02 -0.03 0.04 -0.12 0.01 0.08 0.05 26 1 -0.09 -0.18 0.11 -0.04 0.04 -0.11 0.07 0.23 -0.18 27 1 -0.05 -0.17 -0.07 -0.04 0.11 -0.19 0.02 0.20 0.08 28 1 -0.02 -0.14 -0.16 -0.11 0.04 -0.06 -0.02 0.16 0.30 29 1 -0.01 0.16 -0.01 0.07 0.00 -0.08 -0.05 0.16 0.00 30 1 0.13 0.12 -0.07 -0.02 0.01 0.20 0.07 0.13 0.02 31 1 -0.05 0.15 0.01 0.05 -0.24 0.05 -0.03 0.11 0.04 16 17 18 A A A Frequencies -- 447.2747 471.0128 490.1303 Red. masses -- 2.1444 1.9941 3.4466 Frc consts -- 0.2528 0.2607 0.4878 IR Inten -- 2.4085 0.0394 2.3166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.01 0.05 0.09 0.03 -0.21 0.06 0.04 2 6 -0.09 -0.02 -0.01 0.08 0.00 0.10 0.00 0.01 0.01 3 6 -0.04 0.03 0.00 0.04 -0.08 0.04 0.20 0.04 -0.03 4 6 -0.03 0.13 0.00 0.01 0.03 -0.02 0.20 -0.04 -0.03 5 6 0.07 0.01 0.14 -0.03 -0.01 0.09 0.00 -0.01 -0.01 6 6 -0.03 -0.12 -0.01 0.02 -0.04 -0.02 -0.20 -0.02 0.03 7 1 -0.09 -0.41 -0.02 -0.06 -0.29 -0.03 -0.36 -0.10 0.01 8 1 -0.08 0.03 -0.28 0.13 0.00 -0.25 -0.17 0.03 -0.13 9 8 0.04 0.00 -0.03 -0.07 0.00 -0.03 0.01 -0.17 0.00 10 1 -0.10 0.00 -0.04 -0.19 0.00 -0.04 0.02 0.01 0.01 11 1 0.16 0.01 0.13 0.00 -0.01 0.09 -0.01 -0.02 -0.01 12 1 -0.10 0.45 -0.02 -0.07 0.29 -0.03 0.34 -0.14 -0.02 13 1 -0.04 0.00 -0.31 0.12 -0.01 -0.26 0.18 0.03 0.14 14 1 0.07 -0.02 -0.01 0.04 0.00 -0.16 0.16 0.00 0.11 15 1 -0.04 0.01 0.00 0.03 -0.29 0.03 0.31 0.13 -0.02 16 6 -0.07 0.04 0.01 0.05 0.00 -0.08 0.00 0.04 0.00 17 6 0.01 0.09 -0.03 -0.05 -0.01 0.03 -0.02 0.06 -0.02 18 1 0.08 0.08 -0.06 -0.10 -0.06 0.12 -0.03 0.09 -0.05 19 1 0.06 0.02 -0.04 -0.14 0.14 0.04 -0.08 0.04 -0.04 20 1 0.01 0.19 -0.05 -0.04 -0.13 0.10 -0.02 0.03 0.03 21 6 0.07 -0.02 0.00 -0.06 -0.01 0.02 0.02 0.04 0.03 22 1 0.22 0.04 0.04 -0.13 -0.02 0.07 0.05 0.07 0.09 23 1 0.06 -0.20 -0.05 -0.04 0.10 0.15 0.02 0.01 0.01 24 1 0.11 -0.02 0.01 -0.18 -0.12 -0.02 0.04 -0.01 0.03 25 6 0.04 -0.03 0.02 0.01 0.02 -0.11 -0.01 0.01 -0.02 26 1 0.08 -0.05 0.02 0.00 0.03 -0.12 0.02 -0.07 0.04 27 1 0.06 -0.10 0.14 0.01 0.04 -0.15 0.00 0.03 -0.01 28 1 0.13 -0.04 -0.09 -0.01 0.02 -0.08 -0.04 -0.03 -0.10 29 1 -0.11 -0.04 -0.01 0.20 0.00 0.11 0.01 0.08 0.01 30 1 0.03 -0.05 -0.02 0.04 0.01 -0.16 -0.16 0.00 -0.14 31 1 -0.05 -0.08 -0.02 0.03 0.30 0.02 -0.33 0.18 0.02 19 20 21 A A A Frequencies -- 517.7069 589.7095 770.4433 Red. masses -- 2.2585 2.7666 2.7909 Frc consts -- 0.3566 0.5669 0.9760 IR Inten -- 1.0418 0.9864 1.2376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.12 0.00 -0.02 0.02 -0.10 -0.03 2 6 -0.06 0.00 0.14 -0.02 0.00 0.01 -0.13 0.00 0.17 3 6 -0.05 -0.08 0.02 0.13 0.00 -0.02 0.03 0.11 -0.02 4 6 -0.01 -0.04 0.01 0.11 -0.01 -0.02 0.02 0.10 -0.01 5 6 0.04 0.00 -0.09 -0.08 0.00 0.05 -0.01 0.00 -0.04 6 6 0.00 0.04 0.01 0.11 0.01 -0.02 0.01 -0.10 -0.02 7 1 -0.02 0.17 0.01 0.25 0.03 0.00 0.23 0.15 0.01 8 1 0.01 0.01 0.09 0.14 -0.05 0.09 -0.14 -0.15 0.29 9 8 0.10 0.01 0.02 -0.17 0.00 -0.01 -0.05 0.00 0.00 10 1 0.22 0.00 0.03 -0.28 0.00 -0.02 -0.02 0.00 0.01 11 1 0.03 0.00 -0.09 -0.14 0.00 0.05 -0.08 0.00 -0.04 12 1 -0.04 -0.17 0.01 0.26 -0.03 -0.01 0.21 -0.13 0.01 13 1 -0.01 -0.01 0.09 0.15 0.05 0.08 -0.14 0.13 0.26 14 1 -0.01 -0.01 -0.23 0.10 -0.06 0.17 0.12 0.09 -0.11 15 1 -0.07 -0.36 0.01 0.26 0.12 -0.01 0.13 -0.09 -0.02 16 6 -0.12 0.00 -0.04 -0.15 0.00 0.01 -0.05 0.00 0.01 17 6 -0.01 0.10 -0.02 -0.04 0.10 -0.03 0.04 -0.11 0.04 18 1 0.14 0.02 0.02 0.07 0.06 -0.03 0.06 -0.14 0.06 19 1 0.03 0.11 0.00 0.06 0.05 -0.02 0.07 -0.12 0.05 20 1 -0.02 0.27 0.00 -0.05 0.27 -0.08 0.04 -0.10 0.03 21 6 -0.02 -0.10 -0.05 -0.05 -0.09 -0.06 0.04 0.09 0.06 22 1 0.13 -0.04 -0.01 0.08 -0.04 -0.03 0.06 0.11 0.09 23 1 -0.03 -0.27 -0.04 -0.07 -0.24 -0.16 0.04 0.08 0.07 24 1 -0.03 -0.12 -0.05 0.04 -0.07 -0.04 0.05 0.09 0.06 25 6 0.05 0.00 -0.02 -0.03 -0.01 0.07 0.02 0.03 -0.19 26 1 0.17 0.02 -0.14 0.10 -0.01 -0.02 0.12 0.03 -0.28 27 1 0.09 -0.06 0.24 0.01 -0.03 0.29 0.04 0.02 -0.04 28 1 0.20 0.02 -0.08 0.08 0.00 0.01 0.11 0.03 -0.26 29 1 0.02 0.00 0.15 -0.09 0.00 0.00 -0.21 0.00 0.16 30 1 0.01 0.00 -0.20 0.10 0.06 0.16 0.10 -0.09 -0.09 31 1 -0.06 0.35 0.01 0.26 -0.12 0.00 0.16 0.07 -0.02 22 23 24 A A A Frequencies -- 795.0695 815.0156 880.2803 Red. masses -- 1.4686 2.6262 2.0944 Frc consts -- 0.5470 1.0278 0.9562 IR Inten -- 0.1685 1.0364 6.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.07 -0.05 0.14 -0.02 -0.03 -0.05 -0.06 2 6 -0.01 -0.06 0.00 -0.10 0.01 -0.04 0.00 0.01 0.15 3 6 -0.06 -0.05 -0.07 -0.04 -0.13 0.00 -0.04 0.04 -0.06 4 6 -0.05 0.02 -0.06 0.04 -0.13 -0.01 -0.02 -0.08 -0.06 5 6 0.00 0.06 0.01 0.02 -0.01 0.11 0.03 0.00 0.13 6 6 0.06 0.04 0.06 0.02 0.12 -0.03 -0.03 0.07 -0.07 7 1 -0.19 -0.25 0.02 0.10 -0.02 -0.03 0.23 0.09 -0.04 8 1 0.12 0.16 -0.29 0.07 0.13 -0.11 -0.28 0.15 0.07 9 8 0.00 0.01 0.00 0.04 0.00 -0.01 0.04 0.00 -0.02 10 1 -0.01 -0.02 0.00 -0.11 0.00 -0.03 -0.19 0.00 -0.03 11 1 0.00 -0.06 0.01 0.08 0.02 0.11 0.06 0.03 0.13 12 1 0.21 -0.25 -0.03 0.04 0.12 -0.02 0.23 -0.02 -0.04 13 1 -0.10 0.14 0.27 0.12 -0.18 -0.22 -0.23 -0.17 0.01 14 1 -0.11 -0.18 0.34 -0.13 -0.19 0.27 -0.29 0.11 0.11 15 1 0.19 0.29 -0.05 0.09 0.10 0.01 0.22 0.08 -0.04 16 6 -0.01 0.00 0.00 -0.09 0.00 0.02 0.09 0.00 0.01 17 6 0.00 -0.01 0.00 0.03 -0.10 0.04 0.01 0.07 -0.02 18 1 -0.01 -0.01 0.01 0.12 -0.13 0.03 -0.12 0.12 -0.03 19 1 0.00 0.00 0.01 0.13 -0.17 0.05 -0.14 0.12 -0.05 20 1 0.00 -0.02 -0.01 0.02 0.04 -0.01 0.02 -0.11 0.07 21 6 0.01 0.01 0.01 0.03 0.08 0.06 0.00 -0.07 -0.04 22 1 0.02 0.01 0.01 0.13 0.13 0.08 -0.17 -0.15 -0.10 23 1 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.02 0.11 0.09 24 1 0.02 0.01 0.01 0.13 0.12 0.09 -0.13 -0.08 -0.07 25 6 0.00 0.01 -0.01 0.00 0.02 -0.11 0.01 0.00 0.01 26 1 0.01 0.00 -0.01 0.09 0.02 -0.19 -0.02 -0.01 0.06 27 1 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 -0.07 28 1 0.00 0.00 -0.03 0.08 0.02 -0.17 -0.02 -0.01 0.02 29 1 -0.03 0.09 0.00 -0.22 0.00 -0.05 -0.05 0.03 0.14 30 1 0.09 -0.17 -0.29 -0.14 0.24 0.32 -0.25 -0.12 0.06 31 1 -0.17 0.28 0.03 0.15 -0.16 0.02 0.24 -0.04 -0.03 25 26 27 A A A Frequencies -- 910.7178 940.6455 947.7951 Red. masses -- 1.3417 1.8625 1.7404 Frc consts -- 0.6556 0.9710 0.9211 IR Inten -- 5.5811 0.3544 0.7614 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 0.03 -0.09 0.00 0.02 -0.06 0.01 2 6 -0.01 0.04 -0.01 0.11 0.00 0.00 0.07 0.00 0.00 3 6 -0.04 -0.05 -0.05 0.02 0.08 -0.01 0.02 0.06 -0.01 4 6 0.05 -0.03 0.06 -0.01 -0.07 0.00 0.00 -0.06 0.02 5 6 0.00 0.03 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 -0.04 -0.06 -0.05 -0.02 0.07 -0.01 0.00 0.05 0.00 7 1 0.00 0.31 -0.03 -0.11 0.03 -0.02 -0.11 0.03 -0.01 8 1 -0.12 -0.15 0.27 -0.12 0.15 -0.08 -0.03 0.09 -0.07 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.03 0.01 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 11 1 -0.01 0.32 -0.01 0.01 0.03 0.03 0.01 0.04 0.01 12 1 -0.01 0.32 0.04 -0.10 0.02 -0.01 -0.11 0.05 0.00 13 1 0.19 -0.08 -0.25 -0.10 -0.17 -0.12 -0.05 -0.14 -0.12 14 1 -0.10 -0.13 0.24 -0.08 0.17 -0.12 -0.02 0.12 -0.10 15 1 -0.05 0.28 -0.04 -0.05 0.01 -0.02 -0.07 0.01 -0.02 16 6 0.01 0.00 0.00 -0.08 -0.03 -0.07 -0.03 0.09 0.06 17 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.06 -0.04 0.08 18 1 0.01 -0.01 0.00 0.16 -0.20 0.09 -0.15 0.18 -0.12 19 1 0.02 0.00 0.01 0.05 0.05 0.03 0.07 -0.31 0.02 20 1 -0.01 0.02 -0.02 -0.04 0.17 -0.01 0.07 -0.25 -0.04 21 6 0.01 -0.01 0.00 0.04 0.10 0.02 -0.11 -0.04 -0.04 22 1 -0.03 -0.02 -0.02 0.11 0.19 0.23 0.19 0.08 0.03 23 1 0.01 0.03 0.03 0.06 0.05 0.16 -0.15 -0.41 -0.27 24 1 -0.02 -0.01 -0.01 -0.06 -0.12 -0.02 0.13 -0.05 0.00 25 6 0.00 0.00 0.00 -0.08 -0.05 0.03 0.01 0.07 -0.05 26 1 -0.01 0.00 0.01 0.17 0.07 -0.31 -0.03 -0.10 0.19 27 1 0.00 0.00 -0.02 -0.01 0.02 0.44 0.00 -0.10 -0.04 28 1 -0.01 0.00 0.02 0.12 0.06 0.15 0.05 -0.02 -0.36 29 1 -0.02 0.32 -0.01 0.21 0.02 0.01 0.06 0.03 0.00 30 1 0.14 -0.10 -0.23 -0.05 -0.20 -0.17 -0.04 -0.15 -0.13 31 1 0.02 0.30 0.03 -0.05 0.06 -0.01 -0.09 0.04 -0.01 28 29 30 A A A Frequencies -- 953.0389 955.9659 981.6079 Red. masses -- 1.6874 1.2316 2.0092 Frc consts -- 0.9030 0.6631 1.1406 IR Inten -- 0.9280 0.1875 2.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.02 0.01 0.09 -0.04 -0.08 2 6 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.12 0.00 3 6 0.02 0.04 0.00 0.00 -0.01 -0.01 -0.08 -0.05 0.08 4 6 0.00 -0.04 0.01 -0.01 0.02 0.01 0.08 -0.02 -0.08 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 6 6 0.01 0.04 0.00 0.01 -0.01 -0.01 -0.09 -0.03 0.08 7 1 -0.08 -0.01 -0.01 0.05 0.01 0.00 -0.10 -0.16 0.07 8 1 0.00 0.07 -0.07 0.04 -0.05 0.03 -0.37 0.18 -0.05 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 12 1 -0.09 0.02 0.00 0.01 0.00 0.01 0.10 -0.16 -0.07 13 1 -0.01 -0.08 -0.07 -0.03 0.02 0.03 0.37 0.20 0.06 14 1 -0.03 0.10 -0.08 0.07 -0.06 0.04 -0.32 0.12 -0.02 15 1 -0.07 0.00 -0.01 0.01 0.04 -0.01 -0.05 -0.15 0.08 16 6 -0.02 -0.08 0.08 0.02 -0.01 0.00 0.00 0.05 0.01 17 6 -0.10 0.08 0.02 0.01 0.04 0.07 -0.02 -0.03 0.04 18 1 0.07 0.15 -0.14 -0.19 0.34 -0.23 0.07 0.02 -0.06 19 1 0.19 -0.19 0.04 0.07 -0.33 -0.01 0.17 -0.21 0.05 20 1 -0.12 0.39 -0.21 0.02 -0.14 -0.13 -0.03 0.11 -0.11 21 6 0.01 -0.03 0.08 -0.01 0.04 -0.06 0.01 -0.02 -0.04 22 1 -0.11 -0.17 -0.24 0.14 0.19 0.27 -0.07 -0.03 0.03 23 1 -0.02 0.07 -0.12 0.01 -0.10 0.12 0.03 0.06 0.10 24 1 0.16 0.34 0.14 -0.11 -0.33 -0.12 -0.13 -0.14 -0.08 25 6 0.06 -0.04 -0.11 0.01 -0.07 -0.01 0.00 0.00 0.00 26 1 -0.04 0.11 -0.22 0.02 0.16 -0.29 -0.01 0.01 0.00 27 1 0.04 0.14 -0.33 0.02 0.17 -0.06 0.00 0.01 -0.02 28 1 -0.12 0.01 0.18 -0.07 0.04 0.39 -0.01 0.00 0.01 29 1 0.01 0.00 0.00 -0.03 0.02 0.00 0.01 -0.04 0.00 30 1 -0.01 -0.09 -0.08 -0.05 0.02 0.03 0.30 0.12 0.03 31 1 -0.06 0.03 0.00 0.04 0.02 0.01 0.06 -0.15 -0.08 31 32 33 A A A Frequencies -- 1011.5650 1032.9577 1048.2013 Red. masses -- 2.0647 1.6021 1.4206 Frc consts -- 1.2448 1.0072 0.9196 IR Inten -- 1.5275 0.5343 0.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.05 -0.03 0.04 -0.04 -0.02 0.01 2 6 0.14 -0.01 -0.02 -0.05 0.01 0.01 0.00 0.01 0.00 3 6 0.03 -0.07 -0.03 -0.05 0.03 0.04 0.05 -0.02 -0.01 4 6 -0.12 0.08 -0.02 0.06 -0.01 -0.05 -0.04 0.02 0.02 5 6 -0.04 0.00 0.06 0.02 0.00 0.02 0.00 -0.03 0.00 6 6 -0.12 -0.08 -0.03 0.06 0.01 -0.05 0.03 0.01 -0.02 7 1 0.12 0.10 0.01 0.11 0.05 -0.04 0.03 0.03 -0.02 8 1 -0.26 -0.11 0.22 0.03 0.01 0.01 0.12 -0.05 0.00 9 8 0.08 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 10 1 -0.02 0.00 -0.03 -0.14 0.00 -0.01 -0.01 0.01 0.00 11 1 0.00 0.02 0.06 -0.05 0.00 0.02 0.00 0.01 0.00 12 1 0.14 -0.08 0.01 0.12 -0.05 -0.04 -0.03 0.02 0.02 13 1 -0.27 0.09 0.21 0.03 -0.01 0.01 -0.15 -0.05 0.02 14 1 0.03 -0.12 0.12 -0.05 0.07 -0.06 0.16 -0.10 0.03 15 1 0.26 0.01 -0.01 -0.04 -0.10 0.04 0.11 -0.01 -0.01 16 6 -0.03 0.00 -0.01 -0.01 0.01 -0.07 0.00 0.05 0.01 17 6 -0.04 -0.03 0.01 -0.03 -0.05 -0.03 -0.07 -0.04 0.06 18 1 0.11 -0.07 0.00 0.18 -0.22 0.09 0.19 -0.04 -0.06 19 1 0.12 -0.09 0.04 0.06 0.06 0.03 0.28 -0.28 0.10 20 1 -0.06 0.21 -0.08 -0.04 0.18 0.00 -0.10 0.36 -0.17 21 6 -0.05 0.02 0.03 -0.04 0.06 -0.01 0.06 -0.03 -0.07 22 1 0.16 0.09 0.01 0.21 0.20 0.17 -0.18 -0.08 0.04 23 1 -0.09 -0.22 -0.18 -0.05 -0.21 -0.07 0.11 0.27 0.25 24 1 0.17 0.10 0.08 0.08 -0.09 -0.01 -0.27 -0.22 -0.15 25 6 0.00 0.00 0.01 0.10 -0.01 0.06 0.01 0.06 0.01 26 1 -0.03 -0.01 0.05 -0.24 0.01 0.30 -0.04 -0.09 0.23 27 1 -0.01 0.01 -0.06 0.02 0.06 -0.48 -0.01 -0.07 -0.03 28 1 -0.04 -0.01 0.01 -0.25 -0.06 0.23 0.01 -0.02 -0.23 29 1 0.36 -0.01 0.00 0.18 0.00 0.03 -0.01 0.05 0.00 30 1 0.03 0.11 0.08 -0.05 -0.08 -0.06 -0.12 -0.07 -0.01 31 1 0.27 0.03 0.00 -0.05 0.09 0.03 -0.10 -0.03 0.00 34 35 36 A A A Frequencies -- 1057.9067 1080.3717 1110.4118 Red. masses -- 1.6707 1.1452 1.7778 Frc consts -- 1.1017 0.7875 1.2915 IR Inten -- 1.5863 0.3466 97.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.02 0.05 0.03 0.01 -0.01 0.02 -0.07 2 6 -0.10 0.01 -0.01 -0.02 -0.06 0.00 0.05 -0.01 0.08 3 6 0.12 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 -0.02 -0.07 4 6 -0.07 -0.05 0.03 -0.01 -0.03 -0.01 -0.01 0.01 0.07 5 6 0.03 0.00 0.01 0.01 0.04 0.00 0.09 -0.01 -0.09 6 6 -0.07 0.05 0.03 -0.01 -0.02 0.02 -0.02 0.00 0.06 7 1 -0.19 0.02 0.02 -0.31 0.17 0.00 0.08 -0.20 0.06 8 1 -0.33 0.25 -0.07 0.16 -0.12 0.03 -0.01 0.06 -0.08 9 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.58 0.00 0.08 11 1 0.05 -0.08 0.01 0.01 0.41 0.00 0.44 -0.04 -0.08 12 1 -0.31 -0.10 0.01 0.26 0.15 0.00 0.11 0.22 0.07 13 1 -0.24 -0.18 -0.06 -0.25 -0.18 -0.05 -0.02 -0.06 -0.08 14 1 0.39 -0.16 -0.03 -0.15 0.11 -0.03 -0.16 -0.02 0.13 15 1 0.06 -0.05 -0.01 0.22 -0.14 0.00 0.08 0.16 -0.06 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.02 -0.02 -0.02 18 1 0.02 -0.07 0.06 0.00 0.00 0.00 0.08 -0.10 0.04 19 1 -0.05 0.12 -0.01 0.01 -0.01 0.01 0.02 0.05 0.01 20 1 0.01 -0.03 0.04 -0.01 -0.01 -0.01 -0.03 0.12 0.01 21 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 0.02 -0.01 22 1 0.03 0.05 0.06 -0.01 0.01 0.03 0.07 0.08 0.07 23 1 0.00 0.01 0.03 0.02 0.01 0.03 -0.03 -0.11 -0.02 24 1 -0.03 -0.07 -0.03 -0.03 -0.04 -0.02 0.02 -0.07 -0.02 25 6 0.04 -0.01 0.02 0.01 0.00 0.00 0.02 0.00 0.00 26 1 -0.08 0.02 0.08 -0.01 0.00 0.02 -0.03 0.00 0.04 27 1 0.01 0.03 -0.21 0.00 0.02 -0.03 0.01 0.01 -0.10 28 1 -0.09 -0.02 0.09 -0.01 0.00 0.01 -0.04 -0.01 0.03 29 1 -0.25 0.11 -0.02 -0.03 -0.45 0.00 -0.01 -0.02 0.08 30 1 0.31 0.09 -0.04 0.26 0.16 0.03 -0.18 0.01 0.12 31 1 0.16 0.11 -0.02 -0.20 -0.11 -0.01 0.14 -0.14 -0.04 37 38 39 A A A Frequencies -- 1122.6825 1127.2371 1168.9990 Red. masses -- 2.3974 2.7160 1.9225 Frc consts -- 1.7803 2.0333 1.5479 IR Inten -- 2.0282 67.1452 0.9896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.02 -0.05 0.03 0.07 -0.03 0.06 0.04 2 6 0.01 0.16 0.01 -0.02 0.01 -0.09 0.00 -0.15 0.00 3 6 0.12 -0.07 0.00 -0.04 -0.04 0.07 0.02 0.06 -0.04 4 6 -0.12 -0.07 0.00 0.01 0.02 -0.08 0.00 -0.07 -0.03 5 6 0.00 0.14 -0.01 0.26 0.01 0.01 0.00 0.15 0.00 6 6 0.11 -0.07 0.02 0.02 -0.03 -0.08 0.00 -0.07 0.03 7 1 0.22 -0.17 0.03 0.12 0.20 -0.06 0.39 -0.24 0.06 8 1 0.05 -0.03 -0.01 -0.32 0.11 0.07 -0.11 -0.01 0.06 9 8 0.00 0.00 0.00 -0.16 0.00 0.05 0.00 -0.02 0.00 10 1 0.06 0.00 0.00 -0.09 0.00 0.06 0.00 0.00 0.00 11 1 0.03 0.44 0.00 0.26 0.02 0.01 0.01 0.17 0.00 12 1 -0.22 -0.12 -0.01 0.08 -0.23 -0.07 -0.39 -0.24 -0.06 13 1 -0.02 -0.01 0.00 -0.31 -0.10 0.07 0.13 -0.01 -0.06 14 1 -0.12 0.05 0.02 0.10 -0.09 -0.02 -0.11 0.15 -0.08 15 1 0.37 -0.19 0.02 0.03 -0.18 0.07 -0.26 0.18 -0.06 16 6 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 -0.07 0.00 17 6 0.02 0.00 -0.02 0.02 0.02 0.05 -0.02 0.02 0.02 18 1 -0.02 -0.02 0.03 -0.09 0.16 -0.09 -0.01 0.06 -0.05 19 1 -0.05 0.07 -0.02 0.02 -0.15 0.00 0.02 -0.06 0.01 20 1 0.03 -0.07 0.05 0.03 -0.11 -0.06 -0.03 0.06 -0.06 21 6 -0.03 0.00 0.01 0.02 -0.03 0.04 0.02 0.03 -0.02 22 1 0.04 0.02 -0.02 -0.08 -0.11 -0.13 0.01 0.06 0.09 23 1 -0.04 -0.09 -0.07 0.01 0.11 -0.03 0.04 0.03 0.09 24 1 0.06 0.04 0.03 0.03 0.15 0.06 -0.04 -0.08 -0.04 25 6 0.00 -0.03 -0.01 -0.05 0.00 0.01 0.01 0.05 0.01 26 1 0.00 0.04 -0.09 0.06 -0.02 -0.04 0.00 -0.07 0.15 27 1 0.01 0.08 0.00 -0.02 -0.03 0.19 -0.01 -0.11 -0.02 28 1 -0.01 0.01 0.11 0.07 0.02 -0.05 0.00 -0.02 -0.18 29 1 -0.03 0.29 0.01 0.33 0.02 -0.06 0.02 -0.11 0.00 30 1 0.07 0.04 0.02 0.11 0.08 -0.02 0.09 0.13 0.07 31 1 -0.35 -0.24 -0.04 -0.02 0.16 0.06 0.27 0.19 0.07 40 41 42 A A A Frequencies -- 1198.0244 1237.2619 1245.0278 Red. masses -- 1.6035 1.5054 1.8648 Frc consts -- 1.3560 1.3578 1.7031 IR Inten -- 1.0340 0.2467 8.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.03 0.01 -0.04 0.01 -0.01 0.09 2 6 0.08 -0.01 0.05 0.00 0.00 0.00 0.01 0.00 -0.11 3 6 -0.02 -0.03 -0.02 -0.04 0.01 0.04 0.00 0.01 0.09 4 6 0.01 0.04 -0.02 0.07 -0.01 -0.06 -0.02 -0.01 -0.05 5 6 0.12 0.00 0.01 0.00 0.08 0.00 -0.05 0.00 0.04 6 6 0.00 -0.04 -0.02 -0.06 -0.01 0.06 -0.01 0.01 -0.05 7 1 -0.25 0.23 -0.03 0.05 -0.16 0.07 0.28 -0.06 -0.02 8 1 0.04 -0.09 0.05 0.35 -0.23 0.03 -0.09 0.01 0.06 9 8 -0.02 0.00 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.02 10 1 -0.46 0.00 -0.01 0.01 0.00 0.00 0.39 0.00 0.02 11 1 -0.13 -0.01 0.00 0.00 0.30 0.00 0.23 0.00 0.05 12 1 -0.26 -0.23 -0.03 -0.04 -0.15 -0.07 0.30 0.07 -0.02 13 1 0.05 0.09 0.04 -0.34 -0.23 -0.03 -0.08 0.00 0.06 14 1 -0.05 -0.04 0.04 0.33 -0.18 -0.01 -0.02 0.10 -0.12 15 1 -0.18 0.18 -0.03 -0.20 0.02 0.03 0.00 -0.20 0.08 16 6 0.05 0.00 0.10 0.01 0.11 0.00 0.09 -0.02 0.15 17 6 -0.03 -0.01 -0.05 0.00 -0.03 -0.01 -0.03 -0.01 -0.05 18 1 0.08 -0.13 0.07 0.05 -0.08 0.04 0.06 -0.10 0.04 19 1 0.00 0.17 0.01 0.04 0.01 0.01 0.00 0.19 0.01 20 1 -0.04 0.16 0.06 0.00 0.03 0.04 -0.04 0.16 0.05 21 6 -0.03 0.02 -0.04 -0.01 -0.04 0.01 -0.03 0.02 -0.04 22 1 0.06 0.09 0.09 -0.03 -0.07 -0.09 0.05 0.08 0.08 23 1 -0.03 -0.16 0.01 -0.02 0.04 -0.07 -0.02 -0.16 0.02 24 1 -0.01 -0.16 -0.06 -0.01 0.05 0.01 -0.02 -0.19 -0.06 25 6 0.00 0.00 -0.04 0.00 -0.04 0.00 -0.03 0.00 -0.04 26 1 0.03 0.01 -0.08 0.00 0.06 -0.11 0.09 -0.01 -0.12 27 1 0.01 0.02 0.02 0.01 0.07 0.02 -0.01 0.00 0.06 28 1 0.04 0.02 -0.02 0.00 0.01 0.12 0.10 0.03 -0.08 29 1 -0.37 -0.01 0.01 -0.01 0.16 0.00 -0.39 0.02 -0.13 30 1 -0.04 0.05 0.05 -0.33 -0.17 0.00 0.00 -0.09 -0.10 31 1 -0.18 -0.18 -0.03 0.20 0.01 -0.02 -0.01 0.21 0.07 43 44 45 A A A Frequencies -- 1261.6710 1274.3730 1297.7547 Red. masses -- 2.1778 1.9809 1.6065 Frc consts -- 2.0424 1.8954 1.5941 IR Inten -- 3.2039 1.6268 4.8983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 2 6 -0.01 -0.06 0.00 -0.04 0.00 0.06 -0.09 -0.01 -0.01 3 6 0.04 0.02 -0.06 -0.05 0.01 -0.01 0.05 0.01 -0.01 4 6 -0.02 -0.01 0.04 0.05 -0.01 0.02 -0.05 -0.01 0.00 5 6 -0.01 0.00 0.00 -0.05 0.00 -0.05 0.04 0.00 0.04 6 6 0.02 0.00 -0.04 0.06 0.00 0.02 -0.05 0.02 0.00 7 1 0.21 -0.02 -0.03 0.08 -0.12 0.02 -0.20 0.12 -0.01 8 1 -0.19 0.08 0.02 -0.22 0.21 -0.08 0.33 -0.22 0.04 9 8 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 10 1 0.02 0.00 0.00 -0.04 0.00 -0.02 -0.04 0.00 0.01 11 1 0.00 -0.20 0.00 -0.29 0.00 -0.05 0.28 0.00 0.04 12 1 -0.19 -0.01 0.03 0.08 0.12 0.02 -0.16 -0.10 0.00 13 1 0.17 0.07 -0.02 -0.19 -0.19 -0.08 0.30 0.21 0.05 14 1 -0.13 0.08 0.00 0.25 -0.18 0.07 -0.25 0.18 -0.04 15 1 0.05 0.10 -0.06 -0.08 0.06 -0.01 0.19 -0.13 0.00 16 6 0.02 0.26 0.01 0.21 -0.02 -0.06 0.12 0.00 -0.11 17 6 -0.01 -0.06 -0.02 -0.07 0.00 0.02 -0.04 0.00 0.04 18 1 0.15 -0.20 0.09 0.15 0.02 -0.10 0.10 0.04 -0.08 19 1 0.13 -0.02 0.04 0.16 -0.04 0.07 0.10 -0.09 0.04 20 1 0.00 -0.03 0.10 -0.08 0.19 -0.12 -0.04 0.09 -0.11 21 6 0.00 -0.06 0.01 -0.07 0.00 0.02 -0.03 0.00 0.04 22 1 -0.13 -0.17 -0.18 0.17 0.06 -0.07 0.10 0.01 -0.09 23 1 -0.03 0.00 -0.14 -0.09 -0.15 -0.13 -0.05 -0.07 -0.11 24 1 -0.08 0.03 0.00 0.18 0.01 0.06 0.12 0.04 0.06 25 6 -0.01 -0.09 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.03 26 1 -0.04 0.12 -0.22 0.13 -0.09 -0.02 0.07 -0.06 0.03 27 1 0.03 0.22 0.05 -0.02 -0.05 0.27 -0.02 -0.03 0.13 28 1 0.02 0.03 0.28 0.16 0.07 -0.01 0.07 0.03 0.03 29 1 0.00 -0.45 0.00 0.08 0.00 0.07 -0.21 0.02 -0.03 30 1 0.15 0.09 0.00 0.25 0.18 0.07 -0.20 -0.15 -0.05 31 1 -0.05 0.12 0.06 -0.10 -0.07 -0.01 0.22 0.11 0.00 46 47 48 A A A Frequencies -- 1315.2074 1328.1873 1338.1183 Red. masses -- 1.4218 1.4049 1.3254 Frc consts -- 1.4490 1.4602 1.3983 IR Inten -- 6.8191 0.1777 0.3706 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.07 0.02 0.04 -0.01 0.03 -0.02 2 6 0.03 0.01 0.07 -0.02 0.10 -0.01 -0.01 -0.01 0.00 3 6 0.01 0.00 0.00 -0.08 0.03 -0.06 -0.01 0.05 0.00 4 6 0.00 -0.01 -0.06 0.03 -0.02 0.03 -0.08 -0.05 -0.04 5 6 -0.05 0.00 0.10 0.01 0.03 0.00 0.00 -0.07 0.01 6 6 -0.01 0.00 -0.07 -0.04 -0.01 -0.02 0.07 -0.04 0.03 7 1 0.03 0.12 -0.06 0.22 -0.10 0.00 -0.25 0.07 0.01 8 1 -0.01 -0.06 0.08 -0.02 -0.05 0.05 -0.27 0.18 -0.03 9 8 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.39 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 11 1 0.31 -0.02 0.10 0.03 -0.09 0.00 0.09 0.49 0.02 12 1 -0.06 -0.15 -0.06 -0.27 -0.11 0.00 0.18 0.01 -0.03 13 1 0.03 0.06 0.06 0.15 0.00 -0.07 0.42 0.26 0.03 14 1 0.19 -0.10 -0.01 0.27 -0.21 0.09 0.36 -0.13 -0.06 15 1 -0.36 0.21 -0.02 0.36 -0.12 -0.03 -0.09 0.06 -0.01 16 6 -0.01 -0.01 -0.08 0.01 -0.05 0.03 0.01 0.02 0.03 17 6 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 18 1 0.01 0.03 -0.02 -0.06 0.04 -0.02 -0.01 -0.02 0.01 19 1 0.01 -0.08 0.00 -0.04 0.06 -0.01 0.01 0.02 0.00 20 1 0.00 -0.05 -0.05 0.00 0.06 0.01 0.00 0.04 0.03 21 6 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 22 1 0.04 0.00 -0.01 0.06 0.05 0.06 0.01 0.00 0.01 23 1 0.00 0.08 -0.02 0.00 0.02 0.04 0.00 0.04 0.01 24 1 0.03 0.08 0.03 0.04 0.01 0.00 -0.01 0.01 -0.01 25 6 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 1 -0.07 -0.03 0.11 0.03 -0.02 0.00 0.02 0.02 -0.05 27 1 0.03 -0.03 0.11 -0.01 0.02 -0.03 0.00 0.01 -0.02 28 1 -0.06 0.01 0.09 0.06 0.01 -0.06 0.02 0.00 -0.02 29 1 -0.20 -0.05 0.05 0.14 -0.52 0.00 0.15 -0.05 0.02 30 1 0.12 0.05 -0.01 -0.27 -0.21 -0.07 -0.23 -0.06 0.04 31 1 -0.47 -0.24 -0.02 -0.22 -0.05 0.02 0.13 0.03 0.00 49 50 51 A A A Frequencies -- 1345.1525 1380.8259 1387.6324 Red. masses -- 1.3210 1.4513 1.4076 Frc consts -- 1.4083 1.6304 1.5969 IR Inten -- 4.7613 0.2898 6.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.04 -0.07 -0.06 0.01 0.01 0.03 -0.01 2 6 0.05 0.00 -0.01 0.01 0.14 0.00 -0.02 -0.01 -0.02 3 6 0.01 -0.01 0.02 0.06 -0.07 0.00 -0.01 -0.02 -0.01 4 6 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.10 0.06 0.00 5 6 0.02 -0.01 -0.05 -0.01 0.03 0.01 -0.05 -0.04 0.06 6 6 0.01 -0.04 0.02 0.04 0.00 0.01 0.08 -0.03 0.01 7 1 0.15 -0.14 0.03 -0.20 0.02 0.00 -0.31 0.10 -0.01 8 1 -0.31 0.15 0.00 0.08 -0.04 0.04 -0.24 0.13 0.04 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 10 1 -0.12 0.00 -0.01 0.05 -0.01 0.00 0.40 0.00 0.00 11 1 -0.28 0.12 -0.06 -0.01 -0.08 0.01 -0.16 0.16 0.07 12 1 0.15 0.11 0.02 0.12 -0.01 0.00 -0.44 -0.19 -0.02 13 1 -0.08 -0.04 0.00 -0.14 -0.07 -0.03 -0.21 -0.08 0.06 14 1 -0.09 0.06 -0.02 -0.01 -0.02 -0.01 -0.23 0.08 0.02 15 1 0.01 -0.05 0.02 -0.37 0.28 -0.03 0.13 -0.04 0.00 16 6 -0.03 0.00 -0.10 0.00 -0.03 -0.01 0.00 0.00 -0.01 17 6 0.01 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 18 1 -0.02 0.04 -0.03 -0.04 0.04 -0.02 -0.03 0.03 -0.03 19 1 -0.03 -0.07 -0.01 -0.03 0.02 0.00 -0.04 0.03 0.00 20 1 0.01 0.01 -0.07 0.01 0.02 -0.01 0.00 0.06 -0.03 21 6 0.01 0.00 0.03 -0.01 0.00 0.00 0.02 0.03 0.02 22 1 0.02 -0.01 -0.04 0.03 0.02 0.02 -0.08 -0.05 -0.09 23 1 0.00 0.05 -0.05 -0.01 0.00 -0.01 0.00 -0.11 -0.08 24 1 0.00 0.07 0.03 0.01 0.01 0.01 -0.06 -0.11 -0.01 25 6 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.04 26 1 -0.09 -0.03 0.13 0.03 0.00 -0.01 0.08 0.06 -0.12 27 1 0.02 -0.03 0.08 -0.01 -0.07 -0.02 -0.04 0.03 -0.17 28 1 -0.09 0.00 0.11 -0.03 -0.01 -0.02 0.07 -0.04 -0.14 29 1 -0.62 -0.09 -0.07 -0.07 -0.64 -0.01 0.02 0.02 -0.02 30 1 -0.35 -0.19 -0.03 -0.02 -0.04 0.00 -0.21 -0.07 0.02 31 1 -0.07 0.00 0.03 0.38 0.27 0.03 0.05 0.01 0.00 52 53 54 A A A Frequencies -- 1393.3847 1400.1072 1401.0231 Red. masses -- 1.6008 1.3809 1.4313 Frc consts -- 1.8311 1.5949 1.6553 IR Inten -- 7.3526 5.3343 6.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.05 0.04 0.00 0.06 0.02 0.00 2 6 -0.01 0.03 0.00 -0.06 0.01 -0.01 -0.09 -0.01 -0.01 3 6 0.02 -0.04 -0.01 0.04 -0.01 0.00 0.08 -0.04 0.00 4 6 0.03 0.07 -0.01 -0.03 -0.02 0.00 -0.01 0.02 0.00 5 6 0.01 -0.16 -0.02 0.01 0.06 0.01 0.02 -0.02 0.00 6 6 -0.07 0.09 0.01 0.02 -0.04 0.00 -0.02 0.00 0.01 7 1 0.34 -0.27 0.03 -0.09 0.09 0.00 0.06 -0.01 0.01 8 1 0.08 0.03 -0.04 -0.07 0.00 0.01 -0.05 0.03 -0.02 9 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.09 0.01 0.00 0.07 0.00 0.00 0.09 0.00 0.00 11 1 0.02 0.63 -0.01 -0.15 -0.21 0.00 -0.21 0.07 0.00 12 1 -0.14 -0.20 -0.02 0.11 0.07 0.01 0.02 -0.02 0.01 13 1 0.00 0.07 0.01 -0.03 -0.03 -0.02 -0.07 -0.01 0.00 14 1 -0.14 0.06 -0.03 -0.05 0.02 0.04 -0.30 0.16 0.00 15 1 -0.05 0.13 -0.01 -0.15 0.00 -0.01 -0.22 0.10 -0.02 16 6 0.00 -0.03 0.01 0.02 -0.03 0.03 0.02 0.02 0.04 17 6 -0.02 0.05 -0.02 -0.04 0.09 -0.04 0.01 -0.04 0.00 18 1 0.10 -0.10 0.11 0.17 -0.24 0.26 -0.11 0.09 -0.10 19 1 0.11 -0.15 -0.02 0.23 -0.33 -0.05 -0.05 0.18 0.03 20 1 0.00 -0.20 0.07 0.01 -0.32 0.18 -0.01 0.20 0.02 21 6 0.01 0.03 0.01 0.02 0.04 0.02 -0.04 -0.06 -0.06 22 1 -0.08 -0.03 -0.06 -0.13 -0.06 -0.13 0.16 0.12 0.25 23 1 0.00 -0.13 -0.04 -0.01 -0.19 -0.07 0.02 0.20 0.27 24 1 -0.04 -0.11 -0.01 -0.07 -0.20 -0.03 0.22 0.28 0.04 25 6 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 -0.04 26 1 -0.01 -0.05 0.07 -0.02 -0.09 0.10 -0.05 -0.07 0.08 27 1 0.01 -0.04 0.07 0.02 -0.07 0.14 0.03 0.01 0.16 28 1 -0.03 0.02 0.06 -0.04 0.05 0.12 0.00 0.05 0.13 29 1 0.06 -0.14 0.01 0.24 0.00 0.02 0.35 0.02 0.03 30 1 0.15 0.05 0.04 -0.29 -0.15 -0.02 -0.20 -0.09 0.04 31 1 -0.08 0.09 0.00 -0.10 -0.09 -0.01 -0.18 -0.04 -0.02 55 56 57 A A A Frequencies -- 1404.0840 1431.2669 1434.7216 Red. masses -- 1.3347 1.2450 1.3349 Frc consts -- 1.5504 1.5026 1.6190 IR Inten -- 9.1211 26.7318 43.5892 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.01 -0.01 0.00 0.00 0.02 0.03 0.01 2 6 -0.05 0.00 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 3 6 0.06 -0.02 0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 4 6 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.04 0.02 0.00 5 6 0.03 0.01 -0.02 0.03 0.00 0.02 -0.11 0.00 -0.07 6 6 -0.04 0.01 -0.01 -0.01 0.01 0.00 0.05 -0.03 0.00 7 1 0.19 -0.05 0.01 0.04 -0.01 0.00 -0.05 -0.03 -0.01 8 1 0.02 -0.02 -0.02 0.04 -0.02 0.00 -0.20 0.09 0.04 9 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.05 10 1 -0.09 0.00 0.00 0.13 0.00 0.00 -0.43 0.00 0.00 11 1 -0.07 -0.02 -0.02 -0.23 0.01 0.02 0.72 0.00 -0.07 12 1 0.22 0.06 0.01 0.02 0.00 0.00 -0.05 0.03 -0.01 13 1 0.03 0.02 -0.02 0.03 0.02 0.00 -0.20 -0.09 0.04 14 1 -0.04 0.04 -0.02 0.00 0.00 -0.01 -0.12 0.07 -0.04 15 1 -0.28 0.13 -0.01 0.01 0.00 0.01 -0.06 0.08 0.01 16 6 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 17 6 0.01 -0.03 0.02 -0.03 0.06 -0.02 -0.01 0.02 -0.01 18 1 -0.06 0.10 -0.11 0.18 -0.17 0.18 0.04 -0.06 0.06 19 1 -0.09 0.12 0.02 0.17 -0.26 -0.03 0.06 -0.08 -0.01 20 1 0.00 0.14 -0.08 0.00 -0.29 0.08 0.00 -0.07 0.04 21 6 0.02 0.04 0.04 -0.04 -0.06 -0.04 -0.01 -0.02 -0.02 22 1 -0.11 -0.08 -0.19 0.18 0.11 0.21 0.04 0.03 0.07 23 1 -0.02 -0.16 -0.16 0.01 0.23 0.20 0.01 0.05 0.09 24 1 -0.12 -0.21 -0.02 0.20 0.27 0.05 0.08 0.09 0.02 25 6 -0.02 -0.01 0.09 -0.02 -0.01 0.08 -0.01 0.00 0.02 26 1 0.16 0.18 -0.30 0.15 0.13 -0.24 0.05 0.04 -0.08 27 1 -0.07 0.06 -0.34 -0.07 0.06 -0.31 -0.02 0.02 -0.09 28 1 0.13 -0.10 -0.35 0.13 -0.08 -0.28 0.05 -0.02 -0.08 29 1 0.12 -0.01 0.04 -0.14 0.00 -0.02 0.03 0.00 0.00 30 1 -0.08 -0.05 0.00 0.02 0.01 -0.01 -0.12 -0.07 -0.04 31 1 -0.27 -0.11 -0.02 0.00 0.00 0.01 -0.06 -0.07 0.01 58 59 60 A A A Frequencies -- 1480.6336 1483.3620 1486.0311 Red. masses -- 1.0847 1.0587 1.0751 Frc consts -- 1.4010 1.3725 1.3988 IR Inten -- 0.3471 2.1813 3.8639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.01 0.01 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.02 0.04 -0.03 4 6 -0.02 0.03 0.03 -0.01 0.02 0.01 -0.01 0.02 0.01 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.02 0.03 -0.03 0.01 0.02 -0.01 0.01 0.03 -0.02 7 1 -0.22 -0.35 -0.05 -0.08 -0.14 -0.02 -0.10 -0.21 -0.03 8 1 -0.09 -0.12 0.41 -0.03 -0.03 0.15 -0.05 -0.05 0.22 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 11 1 -0.01 -0.07 0.00 -0.01 0.01 0.00 0.02 0.03 0.00 12 1 0.21 -0.33 0.05 0.10 -0.18 0.02 0.05 -0.12 0.01 13 1 0.08 -0.11 -0.39 0.04 -0.05 -0.20 0.03 -0.02 -0.12 14 1 0.05 0.07 -0.24 -0.01 -0.02 0.07 -0.09 -0.08 0.39 15 1 0.16 0.19 0.03 -0.05 -0.07 -0.01 -0.20 -0.37 -0.04 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.02 18 1 0.00 0.02 -0.02 0.08 -0.08 0.09 -0.04 0.09 -0.13 19 1 0.05 0.01 0.02 -0.24 -0.06 -0.08 0.26 0.11 0.09 20 1 0.00 -0.01 0.04 0.00 0.00 -0.26 0.00 -0.03 0.25 21 6 0.01 0.00 0.00 -0.03 0.02 -0.01 0.00 -0.01 0.01 22 1 -0.05 0.01 0.11 -0.02 -0.07 -0.27 0.14 0.03 -0.03 23 1 0.00 -0.05 -0.08 0.03 -0.03 0.35 -0.01 0.14 -0.10 24 1 -0.11 0.10 -0.01 0.39 -0.23 0.04 -0.07 -0.04 -0.01 25 6 -0.01 0.00 0.00 0.01 -0.02 0.00 0.02 0.02 0.01 26 1 0.05 -0.07 0.04 -0.28 0.15 0.03 0.05 0.11 -0.15 27 1 -0.01 0.03 -0.05 0.05 0.23 0.16 -0.01 -0.28 0.06 28 1 0.08 0.04 0.05 0.01 -0.07 -0.16 -0.30 -0.10 -0.03 29 1 -0.01 0.08 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 30 1 -0.06 0.06 0.22 0.05 -0.04 -0.18 0.05 -0.03 -0.14 31 1 -0.14 0.17 -0.03 0.11 -0.15 0.03 0.06 -0.13 0.02 61 62 63 A A A Frequencies -- 1489.8867 1491.4895 1497.4849 Red. masses -- 1.0582 1.0631 1.0845 Frc consts -- 1.3840 1.3934 1.4329 IR Inten -- 2.6466 3.4760 7.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.04 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.02 0.00 0.01 0.00 0.01 0.01 -0.01 4 6 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.03 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.04 -0.02 7 1 0.01 0.06 0.01 -0.05 -0.10 -0.02 -0.16 -0.34 -0.04 8 1 0.01 0.01 -0.06 -0.01 -0.04 0.11 -0.06 -0.11 0.36 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 11 1 -0.01 -0.03 0.00 0.02 -0.02 0.00 -0.03 0.01 -0.01 12 1 -0.05 0.08 -0.01 -0.08 0.15 -0.02 -0.16 0.37 -0.05 13 1 -0.02 0.01 0.08 -0.03 0.05 0.16 -0.06 0.12 0.40 14 1 0.05 0.04 -0.23 -0.01 -0.01 0.05 0.01 -0.06 0.16 15 1 0.16 0.20 0.02 -0.01 -0.06 -0.01 -0.13 -0.14 -0.02 16 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 -0.03 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 18 1 0.07 0.14 -0.23 -0.28 -0.07 0.21 0.19 0.02 -0.10 19 1 0.33 0.19 0.14 -0.06 -0.22 -0.08 -0.03 0.11 0.03 20 1 0.00 -0.13 0.25 0.00 0.22 0.10 0.00 -0.13 -0.13 21 6 -0.01 0.01 0.00 -0.03 0.00 0.01 0.01 0.01 -0.01 22 1 -0.03 -0.03 -0.08 0.25 0.00 -0.31 -0.21 -0.03 0.14 23 1 0.01 -0.03 0.11 0.00 0.24 0.08 0.01 -0.20 0.07 24 1 0.13 -0.06 0.02 0.18 -0.28 0.01 0.00 0.14 0.01 25 6 0.03 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 26 1 -0.32 0.30 -0.08 0.07 -0.01 -0.03 -0.07 -0.02 0.06 27 1 0.06 0.06 0.25 -0.01 -0.09 -0.03 0.01 0.15 0.00 28 1 -0.24 -0.18 -0.25 -0.06 0.00 0.03 0.13 0.03 -0.02 29 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 30 1 -0.07 0.03 0.16 -0.05 0.12 0.38 -0.03 0.03 0.10 31 1 -0.07 0.15 -0.02 -0.19 0.35 -0.05 -0.05 0.09 -0.02 64 65 66 A A A Frequencies -- 1506.2712 1512.3447 1516.9210 Red. masses -- 1.0967 1.0572 1.0624 Frc consts -- 1.4661 1.4247 1.4404 IR Inten -- 0.9505 6.4165 6.6095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.01 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.09 0.24 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 0.03 0.07 -0.24 0.01 0.01 -0.04 0.00 0.00 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 12 1 0.09 -0.21 0.02 0.02 -0.04 0.00 0.01 0.01 0.00 13 1 0.03 -0.06 -0.23 -0.01 -0.01 -0.04 0.00 0.01 0.01 14 1 -0.03 -0.09 0.32 -0.07 -0.01 0.15 0.01 -0.01 0.01 15 1 -0.16 -0.31 -0.03 -0.11 -0.13 -0.02 -0.04 -0.01 0.00 16 6 -0.01 0.01 -0.01 0.01 -0.04 0.01 -0.03 -0.01 -0.03 17 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.03 18 1 0.12 0.03 -0.09 -0.07 -0.02 0.07 -0.27 0.14 -0.09 19 1 0.02 0.08 0.03 0.01 -0.08 -0.02 0.36 0.03 0.10 20 1 0.00 -0.10 -0.05 0.00 0.04 0.05 0.00 0.08 0.45 21 6 0.01 0.01 -0.02 0.01 -0.02 0.02 0.00 0.02 0.00 22 1 -0.22 -0.05 0.06 0.24 0.10 0.08 -0.09 -0.06 -0.13 23 1 0.02 -0.20 0.17 -0.04 0.21 -0.35 0.03 -0.06 0.20 24 1 0.13 0.08 0.02 -0.33 0.02 -0.04 0.20 -0.09 0.03 25 6 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.01 0.00 26 1 0.02 -0.03 0.02 -0.37 0.10 0.15 0.05 -0.21 0.19 27 1 -0.01 0.05 -0.05 0.07 0.49 0.13 -0.02 0.27 -0.18 28 1 0.07 0.03 0.02 0.27 -0.01 -0.22 0.39 0.15 0.09 29 1 -0.07 -0.01 -0.01 0.01 0.00 0.00 -0.07 0.00 0.00 30 1 -0.10 0.08 0.37 -0.01 0.02 0.06 0.06 -0.02 -0.15 31 1 -0.15 0.35 -0.05 0.00 0.07 -0.01 0.09 -0.12 0.02 67 68 69 A A A Frequencies -- 1526.5741 2995.1784 3016.8916 Red. masses -- 1.0616 1.0821 1.0671 Frc consts -- 1.4576 5.7197 5.7222 IR Inten -- 16.1047 12.5868 8.5176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.01 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 7 1 0.00 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.70 8 1 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.11 -0.19 -0.10 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.01 -0.61 13 1 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.10 -0.17 0.09 14 1 -0.02 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.00 0.01 0.00 -0.12 -0.01 0.00 0.11 16 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.41 0.06 -0.27 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.01 0.30 0.09 0.01 0.00 -0.02 0.00 0.00 0.01 20 1 0.00 -0.34 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.04 -0.26 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.34 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.01 -0.27 -0.01 0.01 0.01 -0.04 0.00 0.00 0.00 25 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.12 -0.17 0.09 0.01 0.02 0.01 0.00 0.01 0.01 27 1 -0.02 0.03 -0.14 -0.03 0.00 0.00 0.00 0.00 0.00 28 1 0.15 0.10 0.13 0.01 -0.02 0.01 0.00 0.00 0.00 29 1 0.04 0.00 0.00 -0.08 0.00 0.97 0.00 0.00 0.00 30 1 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 31 1 -0.02 0.02 0.00 0.01 0.00 -0.12 0.01 -0.01 -0.12 70 71 72 A A A Frequencies -- 3020.1777 3036.8003 3037.7084 Red. masses -- 1.0680 1.0368 1.0368 Frc consts -- 5.7395 5.6332 5.6368 IR Inten -- 28.6678 16.1701 14.6514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 4 6 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.02 0.59 0.00 0.00 -0.02 0.00 0.00 -0.03 8 1 -0.08 -0.15 -0.08 0.01 0.02 0.01 0.01 0.02 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 0.03 12 1 -0.05 0.01 0.68 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.10 0.18 -0.09 0.00 0.01 0.00 0.01 -0.01 0.01 14 1 0.00 -0.01 0.00 -0.04 -0.07 -0.03 0.03 0.05 0.02 15 1 0.01 0.00 -0.11 0.00 0.00 0.04 0.01 0.00 -0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 18 1 0.00 0.00 0.00 0.03 0.09 0.07 -0.10 -0.26 -0.21 19 1 0.00 0.00 0.00 0.04 0.03 -0.14 -0.13 -0.10 0.44 20 1 0.00 0.00 0.00 -0.13 -0.01 0.00 0.39 0.04 -0.01 21 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.01 0.01 0.01 22 1 0.00 0.00 0.00 -0.14 0.34 -0.12 0.04 -0.10 0.03 23 1 0.00 0.00 0.00 0.45 -0.02 -0.07 -0.13 0.01 0.02 24 1 0.00 0.00 -0.01 -0.10 -0.07 0.51 0.03 0.02 -0.14 25 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.03 26 1 0.01 0.01 0.01 0.15 0.21 0.17 0.18 0.26 0.21 27 1 -0.02 0.00 0.00 -0.32 0.03 0.04 -0.39 0.03 0.05 28 1 0.00 -0.02 0.00 0.08 -0.24 0.08 0.10 -0.30 0.09 29 1 0.00 0.00 0.06 0.00 0.00 -0.01 0.01 0.00 -0.06 30 1 0.00 0.01 0.00 0.03 -0.06 0.03 0.00 -0.01 0.00 31 1 0.01 0.00 -0.09 0.01 -0.01 -0.17 0.01 -0.01 -0.12 73 74 75 A A A Frequencies -- 3042.2384 3044.1285 3050.0011 Red. masses -- 1.0400 1.0636 1.0625 Frc consts -- 5.6713 5.8069 5.8237 IR Inten -- 12.1435 4.5040 24.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 0.04 -0.01 0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.01 -0.01 0.01 0.02 -0.05 -0.01 -0.02 0.03 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.00 -0.07 0.00 0.00 0.01 8 1 -0.01 -0.02 -0.01 0.05 0.09 0.04 0.02 0.05 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.31 12 1 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.02 13 1 -0.01 0.03 -0.01 -0.05 0.09 -0.04 0.01 -0.02 0.01 14 1 -0.06 -0.12 -0.05 -0.13 -0.24 -0.11 0.10 0.18 0.08 15 1 -0.01 0.00 0.23 -0.04 0.00 0.67 0.03 0.00 -0.46 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.09 -0.25 -0.20 0.00 0.01 0.01 -0.01 -0.03 -0.03 19 1 -0.12 -0.09 0.40 0.00 0.00 0.01 -0.03 -0.02 0.10 20 1 0.36 0.03 -0.01 0.01 0.00 0.00 0.07 0.00 0.00 21 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 22 1 -0.09 0.23 -0.07 0.03 -0.06 0.02 -0.02 0.04 -0.01 23 1 0.28 -0.01 -0.04 -0.12 0.00 0.02 0.07 0.00 -0.01 24 1 -0.06 -0.04 0.31 0.03 0.02 -0.14 -0.02 -0.01 0.12 25 6 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.02 26 1 -0.12 -0.18 -0.14 0.02 0.03 0.03 -0.09 -0.13 -0.10 27 1 0.26 -0.02 -0.03 0.02 0.00 0.00 0.26 -0.02 -0.04 28 1 -0.07 0.21 -0.07 -0.02 0.06 -0.02 -0.05 0.16 -0.05 29 1 -0.01 0.00 0.10 0.00 0.00 0.00 0.01 0.00 -0.11 30 1 -0.05 0.09 -0.04 0.10 -0.19 0.10 0.11 -0.22 0.11 31 1 -0.01 0.01 0.17 0.05 -0.02 -0.56 0.05 -0.02 -0.61 76 77 78 A A A Frequencies -- 3056.1985 3088.6054 3093.2154 Red. masses -- 1.0801 1.0966 1.0979 Frc consts -- 5.9438 6.1633 6.1891 IR Inten -- 46.4753 27.1291 26.6978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 -0.02 0.00 0.02 -0.04 0.04 0.02 -0.05 0.04 5 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.01 0.02 0.00 -0.03 -0.05 -0.04 0.02 0.04 0.04 7 1 0.00 0.00 0.11 -0.02 -0.02 0.25 0.02 0.02 -0.23 8 1 -0.13 -0.22 -0.10 0.32 0.57 0.26 -0.26 -0.45 -0.21 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.01 -0.01 0.86 0.00 0.00 0.02 0.00 0.00 -0.27 12 1 0.00 0.00 0.11 0.02 -0.01 -0.21 0.02 -0.02 -0.26 13 1 -0.12 0.22 -0.10 -0.28 0.50 -0.22 -0.30 0.54 -0.24 14 1 -0.05 -0.10 -0.04 0.02 0.04 0.02 0.05 0.10 0.04 15 1 -0.01 0.00 0.15 0.01 0.00 -0.06 0.01 0.00 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 19 1 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 23 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 0.00 0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 1 -0.05 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 28 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 30 1 -0.04 0.09 -0.04 -0.02 0.05 -0.02 0.03 -0.06 0.03 31 1 -0.01 0.00 0.15 -0.01 0.00 0.08 0.01 0.00 -0.08 79 80 81 A A A Frequencies -- 3100.1080 3104.4274 3106.0296 Red. masses -- 1.1001 1.1001 1.1025 Frc consts -- 6.2290 6.2466 6.2666 IR Inten -- 18.6061 8.1112 3.3327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.04 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 -0.01 8 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.01 12 1 -0.01 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.35 0.65 0.26 0.01 0.02 0.01 -0.03 -0.05 -0.02 15 1 -0.03 -0.01 0.36 0.00 0.00 0.01 0.00 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.04 0.01 -0.03 18 1 -0.02 -0.06 -0.05 0.07 0.19 0.15 0.01 -0.01 -0.02 19 1 0.01 0.00 -0.01 -0.03 -0.03 0.09 -0.09 -0.07 0.33 20 1 -0.06 0.00 0.00 0.16 0.01 -0.01 -0.43 -0.03 0.01 21 6 -0.02 0.02 -0.02 -0.01 0.00 0.01 -0.06 0.00 0.05 22 1 0.10 -0.27 0.09 0.00 -0.02 0.01 -0.01 -0.01 0.01 23 1 0.18 0.00 -0.03 0.13 0.00 -0.02 0.61 -0.02 -0.08 24 1 -0.03 -0.01 0.14 0.01 0.01 -0.09 0.09 0.06 -0.53 25 6 0.02 -0.01 0.00 0.06 0.01 0.02 0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.19 -0.30 -0.25 0.02 0.02 0.02 27 1 -0.15 0.01 0.02 -0.50 0.05 0.08 0.04 -0.01 -0.01 28 1 -0.04 0.15 -0.05 -0.02 0.09 -0.03 0.00 0.00 0.00 29 1 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.02 30 1 -0.07 0.13 -0.06 0.26 -0.50 0.22 -0.04 0.07 -0.03 31 1 0.01 0.00 -0.05 -0.02 0.02 0.21 0.00 0.00 -0.04 82 83 84 A A A Frequencies -- 3109.0324 3112.3867 3119.4349 Red. masses -- 1.1010 1.1009 1.1018 Frc consts -- 6.2702 6.2833 6.3172 IR Inten -- 44.0396 62.0105 10.9237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 13 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.08 0.14 0.06 0.05 0.09 0.04 0.06 0.12 0.04 15 1 -0.01 -0.01 0.11 0.00 0.00 0.04 -0.01 0.00 0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.01 -0.04 -0.06 -0.01 0.03 0.00 0.00 0.00 18 1 0.07 0.18 0.14 0.00 0.02 0.02 0.00 0.01 0.01 19 1 -0.11 -0.09 0.37 0.11 0.09 -0.40 0.00 0.00 0.00 20 1 -0.22 -0.02 0.00 0.56 0.04 -0.01 0.01 0.00 0.00 21 6 0.01 0.00 -0.02 -0.03 0.00 0.03 0.00 0.00 0.00 22 1 0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 0.04 -0.01 23 1 -0.15 0.01 0.02 0.38 -0.01 -0.05 0.01 0.00 0.00 24 1 -0.03 -0.02 0.18 0.05 0.04 -0.30 0.01 0.00 -0.03 25 6 -0.05 0.00 -0.01 -0.04 -0.01 -0.01 -0.01 0.09 0.01 26 1 0.15 0.24 0.19 0.12 0.19 0.15 -0.25 -0.35 -0.29 27 1 0.42 -0.04 -0.06 0.32 -0.03 -0.05 0.16 0.01 -0.02 28 1 0.04 -0.17 0.05 0.02 -0.09 0.03 0.23 -0.72 0.25 29 1 -0.01 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.20 -0.39 0.17 0.09 -0.18 0.08 -0.04 0.08 -0.04 31 1 -0.02 0.02 0.25 -0.01 0.01 0.10 0.01 0.00 -0.09 85 86 87 A A A Frequencies -- 3124.0169 3125.0000 3881.3464 Red. masses -- 1.0993 1.0991 1.0660 Frc consts -- 6.3214 6.3242 9.4615 IR Inten -- 35.5657 13.8008 26.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.99 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.16 0.06 0.13 0.25 0.10 0.00 0.00 0.00 15 1 0.00 0.00 0.05 -0.01 0.00 0.09 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.05 0.02 0.03 0.03 0.00 0.00 0.00 18 1 0.19 0.51 0.40 -0.12 -0.32 -0.25 0.00 0.00 0.00 19 1 -0.08 -0.06 0.23 0.04 0.03 -0.12 0.00 0.00 0.00 20 1 0.26 0.01 -0.02 -0.19 -0.01 0.01 0.00 0.00 0.00 21 6 0.02 -0.03 0.02 0.03 -0.05 0.03 0.00 0.00 0.00 22 1 -0.14 0.38 -0.12 -0.24 0.63 -0.20 0.00 0.00 0.00 23 1 -0.12 0.00 0.02 -0.22 -0.01 0.04 0.00 0.00 0.00 24 1 0.04 0.02 -0.17 0.06 0.02 -0.27 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.00 27 1 -0.03 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 28 1 -0.03 0.09 -0.03 -0.02 0.05 -0.02 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 30 1 -0.15 0.29 -0.13 0.09 -0.16 0.07 0.00 0.00 0.00 31 1 0.01 -0.01 -0.11 -0.01 0.01 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 156.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 799.334332997.192883298.03795 X 0.99999 0.00013 -0.00371 Y -0.00013 1.00000 -0.00044 Z 0.00371 0.00044 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10836 0.02890 0.02626 Rotational constants (GHZ): 2.25781 0.60214 0.54722 Zero-point vibrational energy 757111.3 (Joules/Mol) 180.95394 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.39 119.61 267.73 301.45 342.78 (Kelvin) 350.83 374.71 413.82 431.04 443.03 478.83 496.38 529.00 564.29 638.66 643.53 677.68 705.19 744.86 848.46 1108.49 1143.93 1172.62 1266.53 1310.32 1353.38 1363.66 1371.21 1375.42 1412.31 1455.41 1486.19 1508.13 1522.09 1554.41 1597.63 1615.29 1621.84 1681.93 1723.69 1780.14 1791.32 1815.26 1833.54 1867.18 1892.29 1910.96 1925.25 1935.37 1986.70 1996.49 2004.77 2014.44 2015.76 2020.16 2059.27 2064.24 2130.30 2134.22 2138.06 2143.61 2145.92 2154.54 2167.19 2175.92 2182.51 2196.40 4309.39 4340.63 4345.36 4369.27 4370.58 4377.10 4379.82 4388.27 4397.18 4443.81 4450.44 4460.36 4466.57 4468.88 4473.20 4478.02 4488.17 4494.76 4496.17 5584.38 Zero-point correction= 0.288368 (Hartree/Particle) Thermal correction to Energy= 0.300558 Thermal correction to Enthalpy= 0.301503 Thermal correction to Gibbs Free Energy= 0.250900 Sum of electronic and zero-point Energies= -467.978223 Sum of electronic and thermal Energies= -467.966033 Sum of electronic and thermal Enthalpies= -467.965089 Sum of electronic and thermal Free Energies= -468.015692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 188.603 48.710 106.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.447 Vibrational 186.826 42.748 35.008 Vibration 1 0.593 1.984 6.062 Vibration 2 0.600 1.961 3.816 Vibration 3 0.632 1.859 2.266 Vibration 4 0.642 1.826 2.048 Vibration 5 0.656 1.782 1.816 Vibration 6 0.659 1.773 1.775 Vibration 7 0.668 1.745 1.659 Vibration 8 0.685 1.697 1.488 Vibration 9 0.692 1.674 1.419 Vibration 10 0.698 1.659 1.373 Vibration 11 0.715 1.610 1.246 Vibration 12 0.723 1.585 1.189 Vibration 13 0.740 1.539 1.089 Vibration 14 0.760 1.487 0.992 Vibration 15 0.803 1.374 0.814 Vibration 16 0.806 1.367 0.804 Vibration 17 0.828 1.314 0.735 Vibration 18 0.846 1.272 0.683 Vibration 19 0.873 1.211 0.615 Vibration 20 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.392869-115 -115.405752 -265.731565 Total V=0 0.171493D+18 17.234245 39.683317 Vib (Bot) 0.509070-129 -129.293222 -297.708646 Vib (Bot) 1 0.776072D+01 0.889902 2.049075 Vib (Bot) 2 0.247603D+01 0.393756 0.906656 Vib (Bot) 3 0.107706D+01 0.032240 0.074235 Vib (Bot) 4 0.948164D+00 -0.023116 -0.053228 Vib (Bot) 5 0.823694D+00 -0.084234 -0.193957 Vib (Bot) 6 0.802728D+00 -0.095432 -0.219740 Vib (Bot) 7 0.745630D+00 -0.127476 -0.293525 Vib (Bot) 8 0.665740D+00 -0.176696 -0.406857 Vib (Bot) 9 0.634946D+00 -0.197263 -0.454216 Vib (Bot) 10 0.614839D+00 -0.211239 -0.486395 Vib (Bot) 11 0.560463D+00 -0.251453 -0.578993 Vib (Bot) 12 0.536510D+00 -0.270422 -0.622671 Vib (Bot) 13 0.495953D+00 -0.304560 -0.701275 Vib (Bot) 14 0.457025D+00 -0.340060 -0.783016 Vib (Bot) 15 0.388240D+00 -0.410900 -0.946132 Vib (Bot) 16 0.384252D+00 -0.415384 -0.956458 Vib (Bot) 17 0.357804D+00 -0.446355 -1.027770 Vib (Bot) 18 0.338251D+00 -0.470761 -1.083967 Vib (Bot) 19 0.312441D+00 -0.505232 -1.163339 Vib (Bot) 20 0.255885D+00 -0.591955 -1.363027 Vib (V=0) 0.222216D+04 3.346776 7.706235 Vib (V=0) 1 0.827681D+01 0.917863 2.113457 Vib (V=0) 2 0.302601D+01 0.480870 1.107244 Vib (V=0) 3 0.168746D+01 0.227233 0.523223 Vib (V=0) 4 0.157192D+01 0.196431 0.452299 Vib (V=0) 5 0.146357D+01 0.165414 0.380880 Vib (V=0) 6 0.144571D+01 0.160082 0.368602 Vib (V=0) 7 0.139776D+01 0.145431 0.334868 Vib (V=0) 8 0.133259D+01 0.124697 0.287126 Vib (V=0) 9 0.130818D+01 0.116668 0.268637 Vib (V=0) 10 0.129248D+01 0.111424 0.256564 Vib (V=0) 11 0.125108D+01 0.097284 0.224006 Vib (V=0) 12 0.123338D+01 0.091096 0.209756 Vib (V=0) 13 0.120425D+01 0.080717 0.185858 Vib (V=0) 14 0.117740D+01 0.070924 0.163310 Vib (V=0) 15 0.113303D+01 0.054242 0.124898 Vib (V=0) 16 0.113059D+01 0.053307 0.122743 Vib (V=0) 17 0.111484D+01 0.047211 0.108708 Vib (V=0) 18 0.110367D+01 0.042838 0.098638 Vib (V=0) 19 0.108959D+01 0.037264 0.085804 Vib (V=0) 20 0.106167D+01 0.025991 0.059846 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766962D+08 7.884774 18.155363 Rotational 0.100623D+07 6.002696 13.821718 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006944 -0.000002592 -0.000003575 2 6 0.000005726 0.000002700 0.000005129 3 6 -0.000000882 0.000001954 -0.000005309 4 6 0.000004182 0.000008041 0.000002929 5 6 0.000000767 0.000002683 -0.000001041 6 6 0.000003541 -0.000005786 0.000002009 7 1 0.000004129 -0.000003408 0.000005808 8 1 -0.000001673 -0.000006460 0.000001850 9 8 0.000007083 0.000003584 0.000007050 10 1 0.000004999 0.000001871 0.000002339 11 1 -0.000002648 0.000002298 -0.000004510 12 1 0.000007207 0.000005484 0.000003313 13 1 0.000004027 0.000010384 -0.000001034 14 1 0.000005871 0.000007572 -0.000001414 15 1 -0.000000905 0.000005522 -0.000003991 16 6 -0.000001896 -0.000002522 0.000001545 17 6 -0.000001664 -0.000006280 -0.000001406 18 1 -0.000005709 -0.000008925 0.000001262 19 1 0.000001024 -0.000009050 0.000005723 20 1 -0.000003421 -0.000007798 0.000001700 21 6 -0.000001154 0.000000811 0.000000656 22 1 0.000001092 0.000009115 -0.000002183 23 1 0.000000216 0.000002230 -0.000000889 24 1 0.000004832 0.000001032 0.000003543 25 6 -0.000002253 0.000002510 -0.000005525 26 1 -0.000009404 -0.000001621 -0.000004934 27 1 -0.000007641 -0.000000713 -0.000006322 28 1 -0.000007202 0.000005447 -0.000007079 29 1 0.000002955 -0.000000639 0.000002611 30 1 -0.000001076 -0.000009743 0.000003258 31 1 -0.000003180 -0.000007701 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010384 RMS 0.000004687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005550 RMS 0.000001225 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 --- 0.00031 0.00313 0.00327 0.00347 0.00452 Eigenvalues --- 0.00459 0.00569 0.00586 0.01463 0.01641 Eigenvalues --- 0.03379 0.03699 0.03770 0.03813 0.03943 Eigenvalues --- 0.04067 0.04215 0.04485 0.04495 0.04518 Eigenvalues --- 0.04573 0.04625 0.04658 0.04745 0.04821 Eigenvalues --- 0.04929 0.05111 0.05362 0.05737 0.05830 Eigenvalues --- 0.06197 0.06362 0.06668 0.06989 0.07245 Eigenvalues --- 0.07469 0.07722 0.08742 0.10734 0.11794 Eigenvalues --- 0.11814 0.12005 0.12455 0.13140 0.13779 Eigenvalues --- 0.13924 0.14327 0.14425 0.15435 0.16431 Eigenvalues --- 0.17197 0.18134 0.18469 0.19154 0.21123 Eigenvalues --- 0.21609 0.24175 0.25337 0.26622 0.27906 Eigenvalues --- 0.28201 0.28400 0.28705 0.28935 0.29887 Eigenvalues --- 0.31928 0.32538 0.32610 0.32891 0.33055 Eigenvalues --- 0.33246 0.33420 0.33502 0.33652 0.33685 Eigenvalues --- 0.33731 0.33791 0.33835 0.33846 0.34016 Eigenvalues --- 0.34321 0.34515 0.34537 0.34913 0.35254 Eigenvalues --- 0.38641 0.54249 Angle between quadratic step and forces= 70.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008446 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90044 0.00001 0.00000 0.00002 0.00002 2.90046 R2 2.89232 0.00000 0.00000 0.00001 0.00001 2.89233 R3 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R4 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 R5 2.89997 0.00000 0.00000 -0.00001 -0.00001 2.89996 R6 2.93798 0.00001 0.00000 0.00001 0.00001 2.93798 R7 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 R8 2.88979 0.00000 0.00000 -0.00001 -0.00001 2.88978 R9 2.06182 0.00000 0.00000 0.00001 0.00001 2.06182 R10 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R11 2.87469 0.00000 0.00000 0.00001 0.00001 2.87469 R12 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R13 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R14 2.87430 0.00000 0.00000 0.00000 0.00000 2.87430 R15 2.68164 0.00000 0.00000 0.00000 0.00000 2.68164 R16 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R19 1.81906 0.00000 0.00000 0.00000 0.00000 1.81906 R20 2.89840 0.00000 0.00000 0.00000 0.00000 2.89841 R21 2.89916 0.00000 0.00000 0.00000 0.00000 2.89916 R22 2.89664 0.00000 0.00000 0.00001 0.00001 2.89665 R23 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R24 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R25 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R26 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R27 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06595 R29 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R30 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R31 2.06244 0.00000 0.00000 0.00000 0.00000 2.06243 A1 1.95195 0.00000 0.00000 0.00000 0.00000 1.95195 A2 1.93293 0.00000 0.00000 0.00000 0.00000 1.93293 A3 1.91144 0.00000 0.00000 0.00000 0.00000 1.91144 A4 1.89759 0.00000 0.00000 0.00000 0.00000 1.89758 A5 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90271 A6 1.86491 0.00000 0.00000 0.00002 0.00002 1.86494 A7 1.89885 0.00000 0.00000 0.00001 0.00001 1.89885 A8 1.99207 0.00000 0.00000 0.00001 0.00001 1.99208 A9 1.86314 0.00000 0.00000 -0.00003 -0.00003 1.86311 A10 1.98078 0.00000 0.00000 0.00002 0.00002 1.98079 A11 1.87279 0.00000 0.00000 0.00001 0.00001 1.87279 A12 1.84813 0.00000 0.00000 -0.00002 -0.00002 1.84812 A13 1.95302 0.00000 0.00000 0.00000 0.00000 1.95303 A14 1.93752 0.00000 0.00000 0.00002 0.00002 1.93753 A15 1.90359 0.00000 0.00000 0.00001 0.00001 1.90360 A16 1.90947 0.00000 0.00000 -0.00002 -0.00002 1.90946 A17 1.89386 0.00000 0.00000 0.00000 0.00000 1.89387 A18 1.86370 0.00000 0.00000 -0.00001 -0.00001 1.86369 A19 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A20 1.91241 0.00000 0.00000 0.00001 0.00001 1.91242 A21 1.93674 0.00000 0.00000 0.00000 0.00000 1.93674 A22 1.89433 0.00000 0.00000 -0.00001 -0.00001 1.89432 A23 1.90866 0.00000 0.00000 0.00000 0.00000 1.90866 A24 1.87092 0.00000 0.00000 0.00000 0.00000 1.87092 A25 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A26 1.95577 0.00000 0.00000 -0.00002 -0.00002 1.95575 A27 1.89824 0.00000 0.00000 0.00002 0.00002 1.89826 A28 1.95319 0.00000 0.00000 0.00002 0.00002 1.95321 A29 1.90069 0.00000 0.00000 -0.00001 -0.00001 1.90067 A30 1.82607 0.00000 0.00000 0.00000 0.00000 1.82607 A31 1.95361 0.00000 0.00000 -0.00001 -0.00001 1.95360 A32 1.90568 0.00000 0.00000 -0.00001 -0.00001 1.90567 A33 1.93455 0.00000 0.00000 -0.00001 -0.00001 1.93454 A34 1.88992 0.00000 0.00000 0.00001 0.00001 1.88993 A35 1.90863 0.00000 0.00000 0.00002 0.00002 1.90865 A36 1.86897 0.00000 0.00000 0.00000 0.00000 1.86898 A37 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865 A38 1.92122 0.00000 0.00000 -0.00001 -0.00001 1.92121 A39 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A40 1.95705 0.00000 0.00000 0.00002 0.00002 1.95707 A41 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A42 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A43 1.89692 0.00000 0.00000 -0.00001 -0.00001 1.89692 A44 1.95338 0.00000 0.00000 0.00001 0.00001 1.95339 A45 1.93932 0.00000 0.00000 -0.00001 -0.00001 1.93931 A46 1.92045 0.00000 0.00000 -0.00001 -0.00001 1.92045 A47 1.88903 0.00000 0.00000 0.00001 0.00001 1.88904 A48 1.87605 0.00000 0.00000 0.00000 0.00000 1.87605 A49 1.88307 0.00000 0.00000 -0.00001 -0.00001 1.88306 A50 1.95762 0.00000 0.00000 -0.00002 -0.00002 1.95761 A51 1.92199 0.00000 0.00000 0.00000 0.00000 1.92198 A52 1.93552 0.00000 0.00000 0.00001 0.00001 1.93553 A53 1.87386 0.00000 0.00000 -0.00001 -0.00001 1.87385 A54 1.88939 0.00000 0.00000 0.00001 0.00001 1.88940 A55 1.88280 0.00000 0.00000 0.00001 0.00001 1.88281 A56 1.95052 0.00000 0.00000 0.00000 0.00000 1.95052 A57 1.91619 0.00000 0.00000 -0.00001 -0.00001 1.91618 A58 1.95055 0.00000 0.00000 0.00001 0.00001 1.95056 A59 1.87707 0.00000 0.00000 -0.00001 -0.00001 1.87706 A60 1.89030 0.00000 0.00000 0.00001 0.00001 1.89031 A61 1.87621 0.00000 0.00000 -0.00001 -0.00001 1.87620 D1 0.96717 0.00000 0.00000 -0.00001 -0.00001 0.96717 D2 -3.08423 0.00000 0.00000 0.00003 0.00003 -3.08420 D3 -1.04870 0.00000 0.00000 0.00000 0.00000 -1.04871 D4 3.08673 0.00000 0.00000 -0.00001 -0.00001 3.08672 D5 -0.96468 0.00000 0.00000 0.00003 0.00003 -0.96465 D6 1.07085 0.00000 0.00000 -0.00001 -0.00001 1.07084 D7 -1.14408 0.00000 0.00000 0.00002 0.00002 -1.14406 D8 1.08770 0.00000 0.00000 0.00006 0.00006 1.08776 D9 3.12323 0.00000 0.00000 0.00003 0.00003 3.12326 D10 -0.97812 0.00000 0.00000 -0.00001 -0.00001 -0.97813 D11 1.11424 0.00000 0.00000 -0.00001 -0.00001 1.11423 D12 -3.11416 0.00000 0.00000 -0.00002 -0.00002 -3.11418 D13 -3.11795 0.00000 0.00000 -0.00001 -0.00001 -3.11796 D14 -1.02559 0.00000 0.00000 -0.00001 -0.00001 -1.02560 D15 1.02919 0.00000 0.00000 -0.00001 -0.00001 1.02918 D16 1.13817 0.00000 0.00000 -0.00002 -0.00002 1.13815 D17 -3.05265 0.00000 0.00000 -0.00002 -0.00002 -3.05267 D18 -0.99787 0.00000 0.00000 -0.00003 -0.00003 -0.99790 D19 -0.98640 0.00000 0.00000 0.00002 0.00002 -0.98638 D20 -3.12525 0.00000 0.00000 0.00003 0.00003 -3.12522 D21 1.10912 0.00000 0.00000 0.00003 0.00003 1.10916 D22 3.05864 0.00000 0.00000 -0.00001 -0.00001 3.05862 D23 0.91979 0.00000 0.00000 -0.00001 -0.00001 0.91978 D24 -1.12902 0.00000 0.00000 0.00000 0.00000 -1.12902 D25 1.02323 0.00000 0.00000 -0.00001 -0.00001 1.02322 D26 -1.11562 0.00000 0.00000 0.00000 0.00000 -1.11562 D27 3.11876 0.00000 0.00000 0.00000 0.00000 3.11876 D28 0.87348 0.00000 0.00000 -0.00008 -0.00008 0.87340 D29 2.93620 0.00000 0.00000 -0.00008 -0.00008 2.93611 D30 -1.23936 0.00000 0.00000 -0.00008 -0.00008 -1.23944 D31 3.06266 0.00000 0.00000 -0.00004 -0.00004 3.06261 D32 -1.15781 0.00000 0.00000 -0.00005 -0.00005 -1.15786 D33 0.94982 0.00000 0.00000 -0.00005 -0.00005 0.94977 D34 -1.17073 0.00000 0.00000 -0.00003 -0.00003 -1.17076 D35 0.89200 0.00000 0.00000 -0.00004 -0.00004 0.89195 D36 2.99962 0.00000 0.00000 -0.00004 -0.00004 2.99959 D37 1.00752 0.00000 0.00000 -0.00002 -0.00002 1.00750 D38 -1.08555 0.00000 0.00000 -0.00001 -0.00001 -1.08557 D39 3.13497 0.00000 0.00000 -0.00001 -0.00001 3.13496 D40 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D41 1.06919 0.00000 0.00000 0.00000 0.00000 1.06918 D42 -0.99348 0.00000 0.00000 0.00000 0.00000 -0.99348 D43 -1.09369 0.00000 0.00000 -0.00003 -0.00003 -1.09372 D44 3.09642 0.00000 0.00000 -0.00003 -0.00003 3.09640 D45 1.03376 0.00000 0.00000 -0.00003 -0.00003 1.03374 D46 -0.97201 0.00000 0.00000 0.00000 0.00000 -0.97201 D47 3.12204 0.00000 0.00000 -0.00001 -0.00001 3.12203 D48 1.11187 0.00000 0.00000 -0.00001 -0.00001 1.11186 D49 1.13178 0.00000 0.00000 0.00001 0.00001 1.13179 D50 -1.05736 0.00000 0.00000 0.00000 0.00000 -1.05736 D51 -3.06753 0.00000 0.00000 0.00000 0.00000 -3.06753 D52 -3.11573 0.00000 0.00000 -0.00001 -0.00001 -3.11574 D53 0.97831 0.00000 0.00000 -0.00002 -0.00002 0.97830 D54 -1.03186 0.00000 0.00000 -0.00001 -0.00001 -1.03187 D55 0.96195 0.00000 0.00000 0.00001 0.00001 0.96196 D56 -1.13962 0.00000 0.00000 0.00002 0.00002 -1.13960 D57 3.11270 0.00000 0.00000 0.00000 0.00000 3.11270 D58 -3.13064 0.00000 0.00000 0.00000 0.00000 -3.13064 D59 1.05098 0.00000 0.00000 0.00001 0.00001 1.05099 D60 -0.97989 0.00000 0.00000 -0.00001 -0.00001 -0.97990 D61 -1.12045 0.00000 0.00000 0.00000 0.00000 -1.12045 D62 3.06117 0.00000 0.00000 0.00001 0.00001 3.06118 D63 1.03030 0.00000 0.00000 -0.00001 -0.00001 1.03029 D64 1.09002 0.00000 0.00000 0.00058 0.00058 1.09060 D65 -1.08408 0.00000 0.00000 0.00058 0.00058 -1.08350 D66 -3.13942 0.00000 0.00000 0.00059 0.00059 -3.13883 D67 -1.23769 0.00000 0.00000 -0.00006 -0.00006 -1.23775 D68 0.87638 0.00000 0.00000 -0.00005 -0.00005 0.87633 D69 2.96082 0.00000 0.00000 -0.00007 -0.00007 2.96075 D70 2.96245 0.00000 0.00000 -0.00005 -0.00005 2.96240 D71 -1.20667 0.00000 0.00000 -0.00004 -0.00004 -1.20671 D72 0.87777 0.00000 0.00000 -0.00006 -0.00006 0.87771 D73 0.91132 0.00000 0.00000 -0.00005 -0.00005 0.91127 D74 3.02539 0.00000 0.00000 -0.00003 -0.00003 3.02536 D75 -1.17336 0.00000 0.00000 -0.00005 -0.00005 -1.17341 D76 1.10616 0.00000 0.00000 0.00014 0.00014 1.10630 D77 -3.09132 0.00000 0.00000 0.00011 0.00011 -3.09121 D78 -1.00864 0.00000 0.00000 0.00012 0.00012 -1.00851 D79 -3.08810 0.00000 0.00000 0.00012 0.00012 -3.08798 D80 -1.00240 0.00000 0.00000 0.00009 0.00009 -1.00230 D81 1.08028 0.00000 0.00000 0.00011 0.00011 1.08039 D82 -1.03756 0.00000 0.00000 0.00012 0.00012 -1.03745 D83 1.04814 0.00000 0.00000 0.00009 0.00009 1.04823 D84 3.13082 0.00000 0.00000 0.00011 0.00011 3.13093 D85 0.97150 0.00000 0.00000 0.00000 0.00000 0.97150 D86 3.05279 0.00000 0.00000 -0.00001 -0.00001 3.05278 D87 -1.15016 0.00000 0.00000 -0.00002 -0.00002 -1.15018 D88 -1.15581 0.00000 0.00000 0.00000 0.00000 -1.15580 D89 0.92549 0.00000 0.00000 -0.00001 -0.00001 0.92548 D90 3.00572 0.00000 0.00000 -0.00002 -0.00002 3.00571 D91 3.08781 0.00000 0.00000 0.00001 0.00001 3.08782 D92 -1.11408 0.00000 0.00000 0.00000 0.00000 -1.11408 D93 0.96616 0.00000 0.00000 -0.00001 -0.00001 0.96615 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.071186D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5305 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5547 -DE/DX = 0.0 ! ! R7 R(2,29) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5212 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,13) 1.092 -DE/DX = 0.0 ! ! R14 R(5,6) 1.521 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4191 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0952 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0983 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9626 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5338 -DE/DX = 0.0 ! ! R21 R(16,21) 1.5342 -DE/DX = 0.0 ! ! R22 R(16,25) 1.5328 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0908 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0939 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0923 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0906 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0925 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0933 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0923 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0928 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8386 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.7487 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.5176 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.7237 -DE/DX = 0.0 ! ! A5 A(6,1,31) 109.0187 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.8515 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.796 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.1371 -DE/DX = 0.0 ! ! A9 A(1,2,29) 106.7502 -DE/DX = 0.0 ! ! A10 A(3,2,16) 113.4901 -DE/DX = 0.0 ! ! A11 A(3,2,29) 107.3027 -DE/DX = 0.0 ! ! A12 A(16,2,29) 105.8902 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8999 -DE/DX = 0.0 ! ! A14 A(2,3,14) 111.0115 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.0676 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.4048 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.5104 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.7822 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0992 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.573 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.9673 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.5371 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.3584 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.1959 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.3484 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.0576 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.7612 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.9096 -DE/DX = 0.0 ! ! A29 A(6,5,11) 108.9012 -DE/DX = 0.0 ! ! A30 A(9,5,11) 104.6261 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.9337 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.1873 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.8414 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.2845 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.3564 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0844 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.2117 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0776 -DE/DX = 0.0 ! ! A39 A(2,16,21) 109.5487 -DE/DX = 0.0 ! ! A40 A(2,16,25) 112.1308 -DE/DX = 0.0 ! ! A41 A(17,16,21) 107.6487 -DE/DX = 0.0 ! ! A42 A(17,16,25) 108.6333 -DE/DX = 0.0 ! ! A43 A(21,16,25) 108.6857 -DE/DX = 0.0 ! ! A44 A(16,17,18) 111.9205 -DE/DX = 0.0 ! ! A45 A(16,17,19) 111.1148 -DE/DX = 0.0 ! ! A46 A(16,17,20) 110.0338 -DE/DX = 0.0 ! ! A47 A(18,17,19) 108.2333 -DE/DX = 0.0 ! ! A48 A(18,17,20) 107.4899 -DE/DX = 0.0 ! ! A49 A(19,17,20) 107.8918 -DE/DX = 0.0 ! ! A50 A(16,21,22) 112.1636 -DE/DX = 0.0 ! ! A51 A(16,21,23) 110.1217 -DE/DX = 0.0 ! ! A52 A(16,21,24) 110.8969 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.3644 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.2542 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.8766 -DE/DX = 0.0 ! ! A56 A(16,25,26) 111.7568 -DE/DX = 0.0 ! ! A57 A(16,25,27) 109.7896 -DE/DX = 0.0 ! ! A58 A(16,25,28) 111.7585 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.5482 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.3061 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.4989 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.4149 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -176.7136 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -60.0864 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 176.8564 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -55.272 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) 61.3552 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -65.5509 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) 62.3207 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 178.9479 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -56.0423 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 63.8412 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.4282 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -178.6456 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) -58.762 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 58.9685 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 65.2124 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -174.904 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) -57.1735 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -56.5168 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -179.0638 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 63.5481 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 175.2469 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 52.6999 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) -64.6882 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 58.6269 -DE/DX = 0.0 ! ! D26 D(29,2,3,14) -63.9201 -DE/DX = 0.0 ! ! D27 D(29,2,3,15) 178.6918 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 50.0465 -DE/DX = 0.0 ! ! D29 D(1,2,16,21) 168.2317 -DE/DX = 0.0 ! ! D30 D(1,2,16,25) -71.0101 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) 175.4772 -DE/DX = 0.0 ! ! D32 D(3,2,16,21) -66.3376 -DE/DX = 0.0 ! ! D33 D(3,2,16,25) 54.4206 -DE/DX = 0.0 ! ! D34 D(29,2,16,17) -67.0776 -DE/DX = 0.0 ! ! D35 D(29,2,16,21) 51.1076 -DE/DX = 0.0 ! ! D36 D(29,2,16,25) 171.8658 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 57.7264 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) -62.1977 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 179.6205 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -178.816 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) 61.2599 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -56.9219 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -62.6639 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) 177.4121 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 59.2302 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -55.6918 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) 178.8798 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 63.7054 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) 64.8463 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) -60.5821 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) -175.7565 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) -178.5183 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 56.0533 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -59.1211 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 55.1155 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -65.2954 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 178.3444 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) -179.3722 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 60.2169 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -56.1433 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -64.1968 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 175.3923 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) 59.0321 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 62.4535 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -62.1131 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) -179.8757 -DE/DX = 0.0 ! ! D67 D(2,16,17,18) -70.9144 -DE/DX = 0.0 ! ! D68 D(2,16,17,19) 50.2129 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 169.6425 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 169.7358 -DE/DX = 0.0 ! ! D71 D(21,16,17,19) -69.1369 -DE/DX = 0.0 ! ! D72 D(21,16,17,20) 50.2927 -DE/DX = 0.0 ! ! D73 D(25,16,17,18) 52.2147 -DE/DX = 0.0 ! ! D74 D(25,16,17,19) 173.3421 -DE/DX = 0.0 ! ! D75 D(25,16,17,20) -67.2284 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 63.3785 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) -177.1196 -DE/DX = 0.0 ! ! D78 D(2,16,21,24) -57.7907 -DE/DX = 0.0 ! ! D79 D(17,16,21,22) -176.9351 -DE/DX = 0.0 ! ! D80 D(17,16,21,23) -57.4332 -DE/DX = 0.0 ! ! D81 D(17,16,21,24) 61.8957 -DE/DX = 0.0 ! ! D82 D(25,16,21,22) -59.4481 -DE/DX = 0.0 ! ! D83 D(25,16,21,23) 60.0539 -DE/DX = 0.0 ! ! D84 D(25,16,21,24) 179.3828 -DE/DX = 0.0 ! ! D85 D(2,16,25,26) 55.6627 -DE/DX = 0.0 ! ! D86 D(2,16,25,27) 174.912 -DE/DX = 0.0 ! ! D87 D(2,16,25,28) -65.8992 -DE/DX = 0.0 ! ! D88 D(17,16,25,26) -66.2228 -DE/DX = 0.0 ! ! D89 D(17,16,25,27) 53.0265 -DE/DX = 0.0 ! ! D90 D(17,16,25,28) 172.2153 -DE/DX = 0.0 ! ! D91 D(21,16,25,26) 176.9186 -DE/DX = 0.0 ! ! D92 D(21,16,25,27) -63.832 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 457 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Sun May 28 11:22:33 2017.