Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402053/Gau-3084.inp" -scrdir="/scratch/webmo-13362/402053/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3085. 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 2-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C10H20O cis 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 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 C 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 C 10 B14 5 A13 6 D12 0 H 15 B15 10 A14 5 D13 0 H 15 B16 10 A15 5 D14 0 H 15 B17 10 A16 5 D15 0 C 10 B18 5 A17 6 D16 0 H 19 B19 10 A18 5 D17 0 H 19 B20 10 A19 5 D18 0 H 19 B21 10 A20 5 D19 0 H 4 B22 3 A21 2 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 1 D22 0 H 3 B25 2 A24 1 D23 0 O 2 B26 1 A25 6 D24 0 H 27 B27 2 A26 1 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 1.53409 B2 1.53443 B3 1.537 B4 1.54363 B5 1.5366 B6 1.11403 B7 1.11409 B8 1.11675 B9 1.56051 B10 1.5475 B11 1.11264 B12 1.11397 B13 1.11394 B14 1.54777 B15 1.11393 B16 1.11245 B17 1.11395 B18 1.54299 B19 1.11264 B20 1.11398 B21 1.11267 B22 1.11396 B23 1.11413 B24 1.1162 B25 1.11658 B26 1.40993 B27 0.94218 B28 1.11888 B29 1.11614 B30 1.11659 A1 110.51518 A2 112.08426 A3 112.29703 A4 111.68199 A5 107.53864 A6 108.75725 A7 106.59388 A8 114.26638 A9 110.63545 A10 112.39692 A11 111.42237 A12 111.62968 A13 110.48339 A14 111.4641 A15 112.48338 A16 111.58962 A17 112.71791 A18 112.06786 A19 111.06288 A20 112.1054 A21 109.01753 A22 107.31312 A23 108.95136 A24 109.63584 A25 109.66015 A26 107.4511 A27 110.15718 A28 109.12346 A29 109.71236 D1 53.70526 D2 -55.83356 D3 -54.16783 D4 179.316 D5 -64.99028 D6 57.87657 D7 174.74627 D8 -177.98661 D9 -69.30506 D10 52.30963 D11 172.1774 D12 -60.1295 D13 -53.49773 D14 68.02385 D15 -173.35287 D16 60.8961 D17 59.84747 D18 179.17485 D19 -61.65176 D20 66.28264 D21 -178.11208 D22 -67.15966 D23 176.28292 D24 67.13161 D25 173.40683 D26 -175.86417 D27 66.71634 D28 -176.56932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 estimate D2E/DX2 ! ! R2 R(1,6) 1.5366 estimate D2E/DX2 ! ! R3 R(1,30) 1.1161 estimate D2E/DX2 ! ! R4 R(1,31) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5344 estimate D2E/DX2 ! ! R6 R(2,27) 1.4099 estimate D2E/DX2 ! ! R7 R(2,29) 1.1189 estimate D2E/DX2 ! ! R8 R(3,4) 1.537 estimate D2E/DX2 ! ! R9 R(3,25) 1.1162 estimate D2E/DX2 ! ! R10 R(3,26) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.5436 estimate D2E/DX2 ! ! R12 R(4,23) 1.114 estimate D2E/DX2 ! ! R13 R(4,24) 1.1141 estimate D2E/DX2 ! ! R14 R(5,6) 1.5436 estimate D2E/DX2 ! ! R15 R(5,9) 1.1168 estimate D2E/DX2 ! ! R16 R(5,10) 1.5605 estimate D2E/DX2 ! ! R17 R(6,7) 1.114 estimate D2E/DX2 ! ! R18 R(6,8) 1.1141 estimate D2E/DX2 ! ! R19 R(10,11) 1.5475 estimate D2E/DX2 ! ! R20 R(10,15) 1.5478 estimate D2E/DX2 ! ! R21 R(10,19) 1.543 estimate D2E/DX2 ! ! R22 R(11,12) 1.1126 estimate D2E/DX2 ! ! R23 R(11,13) 1.114 estimate D2E/DX2 ! ! R24 R(11,14) 1.1139 estimate D2E/DX2 ! ! R25 R(15,16) 1.1139 estimate D2E/DX2 ! ! R26 R(15,17) 1.1125 estimate D2E/DX2 ! ! R27 R(15,18) 1.114 estimate D2E/DX2 ! ! R28 R(19,20) 1.1126 estimate D2E/DX2 ! ! R29 R(19,21) 1.114 estimate D2E/DX2 ! ! R30 R(19,22) 1.1127 estimate D2E/DX2 ! ! R31 R(27,28) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.682 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.1235 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.7124 estimate D2E/DX2 ! ! A4 A(6,1,30) 109.2463 estimate D2E/DX2 ! ! A5 A(6,1,31) 110.1293 estimate D2E/DX2 ! ! A6 A(30,1,31) 106.8187 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5152 estimate D2E/DX2 ! ! A8 A(1,2,27) 109.6601 estimate D2E/DX2 ! ! A9 A(1,2,29) 110.1572 estimate D2E/DX2 ! ! A10 A(3,2,27) 109.8946 estimate D2E/DX2 ! ! A11 A(3,2,29) 109.9493 estimate D2E/DX2 ! ! A12 A(27,2,29) 106.5864 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.0843 estimate D2E/DX2 ! ! A14 A(2,3,25) 108.9514 estimate D2E/DX2 ! ! A15 A(2,3,26) 109.6358 estimate D2E/DX2 ! ! A16 A(4,3,25) 109.1175 estimate D2E/DX2 ! ! A17 A(4,3,26) 110.0953 estimate D2E/DX2 ! ! A18 A(25,3,26) 106.8062 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.297 estimate D2E/DX2 ! ! A20 A(3,4,23) 109.0175 estimate D2E/DX2 ! ! A21 A(3,4,24) 107.3131 estimate D2E/DX2 ! ! A22 A(5,4,23) 109.9626 estimate D2E/DX2 ! ! A23 A(5,4,24) 111.0271 estimate D2E/DX2 ! ! A24 A(23,4,24) 107.0434 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.5337 estimate D2E/DX2 ! ! A26 A(4,5,9) 106.3614 estimate D2E/DX2 ! ! A27 A(4,5,10) 114.3628 estimate D2E/DX2 ! ! A28 A(6,5,9) 106.5939 estimate D2E/DX2 ! ! A29 A(6,5,10) 114.2664 estimate D2E/DX2 ! ! A30 A(9,5,10) 106.111 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.1834 estimate D2E/DX2 ! ! A32 A(1,6,7) 107.5386 estimate D2E/DX2 ! ! A33 A(1,6,8) 108.7572 estimate D2E/DX2 ! ! A34 A(5,6,7) 111.0324 estimate D2E/DX2 ! ! A35 A(5,6,8) 110.0248 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.1304 estimate D2E/DX2 ! ! A37 A(5,10,11) 110.6354 estimate D2E/DX2 ! ! A38 A(5,10,15) 110.4834 estimate D2E/DX2 ! ! A39 A(5,10,19) 112.7179 estimate D2E/DX2 ! ! A40 A(11,10,15) 106.6375 estimate D2E/DX2 ! ! A41 A(11,10,19) 108.0599 estimate D2E/DX2 ! ! A42 A(15,10,19) 108.0731 estimate D2E/DX2 ! ! A43 A(10,11,12) 112.3969 estimate D2E/DX2 ! ! A44 A(10,11,13) 111.4224 estimate D2E/DX2 ! ! A45 A(10,11,14) 111.6297 estimate D2E/DX2 ! ! A46 A(12,11,13) 108.1806 estimate D2E/DX2 ! ! A47 A(12,11,14) 105.6575 estimate D2E/DX2 ! ! A48 A(13,11,14) 107.2368 estimate D2E/DX2 ! ! A49 A(10,15,16) 111.4641 estimate D2E/DX2 ! ! A50 A(10,15,17) 112.4834 estimate D2E/DX2 ! ! A51 A(10,15,18) 111.5896 estimate D2E/DX2 ! ! A52 A(16,15,17) 108.0378 estimate D2E/DX2 ! ! A53 A(16,15,18) 107.2259 estimate D2E/DX2 ! ! A54 A(17,15,18) 105.7161 estimate D2E/DX2 ! ! A55 A(10,19,20) 112.0679 estimate D2E/DX2 ! ! A56 A(10,19,21) 111.0629 estimate D2E/DX2 ! ! A57 A(10,19,22) 112.1054 estimate D2E/DX2 ! ! A58 A(20,19,21) 106.772 estimate D2E/DX2 ! ! A59 A(20,19,22) 107.8927 estimate D2E/DX2 ! ! A60 A(21,19,22) 106.6309 estimate D2E/DX2 ! ! A61 A(2,27,28) 107.4511 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.1678 estimate D2E/DX2 ! ! D2 D(6,1,2,27) 67.1316 estimate D2E/DX2 ! ! D3 D(6,1,2,29) -175.8642 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 66.7163 estimate D2E/DX2 ! ! D5 D(30,1,2,27) -171.9842 estimate D2E/DX2 ! ! D6 D(30,1,2,29) -54.98 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -176.5693 estimate D2E/DX2 ! ! D8 D(31,1,2,27) -55.2699 estimate D2E/DX2 ! ! D9 D(31,1,2,29) 61.7343 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.9485 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.316 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.9903 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -63.8641 estimate D2E/DX2 ! ! D14 D(30,1,6,7) 58.5034 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 174.1971 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 179.1108 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -58.5217 estimate D2E/DX2 ! ! D18 D(31,1,6,8) 57.172 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.7053 estimate D2E/DX2 ! ! D20 D(1,2,3,25) -67.1597 estimate D2E/DX2 ! ! D21 D(1,2,3,26) 176.2829 estimate D2E/DX2 ! ! D22 D(27,2,3,4) -67.4551 estimate D2E/DX2 ! ! D23 D(27,2,3,25) 171.68 estimate D2E/DX2 ! ! D24 D(27,2,3,26) 55.1225 estimate D2E/DX2 ! ! D25 D(29,2,3,4) 175.5242 estimate D2E/DX2 ! ! D26 D(29,2,3,25) 54.6593 estimate D2E/DX2 ! ! D27 D(29,2,3,26) -61.8982 estimate D2E/DX2 ! ! D28 D(1,2,27,28) 173.4068 estimate D2E/DX2 ! ! D29 D(3,2,27,28) -64.9208 estimate D2E/DX2 ! ! D30 D(29,2,27,28) 54.1825 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -55.8336 estimate D2E/DX2 ! ! D32 D(2,3,4,23) 66.2826 estimate D2E/DX2 ! ! D33 D(2,3,4,24) -178.1121 estimate D2E/DX2 ! ! D34 D(25,3,4,5) 64.9353 estimate D2E/DX2 ! ! D35 D(25,3,4,23) -172.9485 estimate D2E/DX2 ! ! D36 D(25,3,4,24) -57.3433 estimate D2E/DX2 ! ! D37 D(26,3,4,5) -178.1501 estimate D2E/DX2 ! ! D38 D(26,3,4,23) -56.0339 estimate D2E/DX2 ! ! D39 D(26,3,4,24) 59.5714 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 55.6875 estimate D2E/DX2 ! ! D41 D(3,4,5,9) -58.6647 estimate D2E/DX2 ! ! D42 D(3,4,5,10) -175.4359 estimate D2E/DX2 ! ! D43 D(23,4,5,6) -65.8902 estimate D2E/DX2 ! ! D44 D(23,4,5,9) 179.7576 estimate D2E/DX2 ! ! D45 D(23,4,5,10) 62.9864 estimate D2E/DX2 ! ! D46 D(24,4,5,6) 175.8346 estimate D2E/DX2 ! ! D47 D(24,4,5,9) 61.4825 estimate D2E/DX2 ! ! D48 D(24,4,5,10) -55.2888 estimate D2E/DX2 ! ! D49 D(4,5,6,1) -56.3232 estimate D2E/DX2 ! ! D50 D(4,5,6,7) -176.6846 estimate D2E/DX2 ! ! D51 D(4,5,6,8) 64.8897 estimate D2E/DX2 ! ! D52 D(9,5,6,1) 57.8766 estimate D2E/DX2 ! ! D53 D(9,5,6,7) -62.4849 estimate D2E/DX2 ! ! D54 D(9,5,6,8) 179.0894 estimate D2E/DX2 ! ! D55 D(10,5,6,1) 174.7463 estimate D2E/DX2 ! ! D56 D(10,5,6,7) 54.3848 estimate D2E/DX2 ! ! D57 D(10,5,6,8) -64.0409 estimate D2E/DX2 ! ! D58 D(4,5,10,11) 56.0763 estimate D2E/DX2 ! ! D59 D(4,5,10,15) 173.9334 estimate D2E/DX2 ! ! D60 D(4,5,10,19) -65.0409 estimate D2E/DX2 ! ! D61 D(6,5,10,11) -177.9866 estimate D2E/DX2 ! ! D62 D(6,5,10,15) -60.1295 estimate D2E/DX2 ! ! D63 D(6,5,10,19) 60.8961 estimate D2E/DX2 ! ! D64 D(9,5,10,11) -60.839 estimate D2E/DX2 ! ! D65 D(9,5,10,15) 57.0181 estimate D2E/DX2 ! ! D66 D(9,5,10,19) 178.0437 estimate D2E/DX2 ! ! D67 D(5,10,11,12) -69.3051 estimate D2E/DX2 ! ! D68 D(5,10,11,13) 52.3096 estimate D2E/DX2 ! ! D69 D(5,10,11,14) 172.1774 estimate D2E/DX2 ! ! D70 D(15,10,11,12) 170.5097 estimate D2E/DX2 ! ! D71 D(15,10,11,13) -67.8756 estimate D2E/DX2 ! ! D72 D(15,10,11,14) 51.9922 estimate D2E/DX2 ! ! D73 D(19,10,11,12) 54.5331 estimate D2E/DX2 ! ! D74 D(19,10,11,13) 176.1478 estimate D2E/DX2 ! ! D75 D(19,10,11,14) -63.9844 estimate D2E/DX2 ! ! D76 D(5,10,15,16) -53.4977 estimate D2E/DX2 ! ! D77 D(5,10,15,17) 68.0239 estimate D2E/DX2 ! ! D78 D(5,10,15,18) -173.3529 estimate D2E/DX2 ! ! D79 D(11,10,15,16) 66.7854 estimate D2E/DX2 ! ! D80 D(11,10,15,17) -171.6931 estimate D2E/DX2 ! ! D81 D(11,10,15,18) -53.0698 estimate D2E/DX2 ! ! D82 D(19,10,15,16) -177.2469 estimate D2E/DX2 ! ! D83 D(19,10,15,17) -55.7253 estimate D2E/DX2 ! ! D84 D(19,10,15,18) 62.8979 estimate D2E/DX2 ! ! D85 D(5,10,19,20) 59.8475 estimate D2E/DX2 ! ! D86 D(5,10,19,21) 179.1749 estimate D2E/DX2 ! ! D87 D(5,10,19,22) -61.6518 estimate D2E/DX2 ! ! D88 D(11,10,19,20) -62.726 estimate D2E/DX2 ! ! D89 D(11,10,19,21) 56.6014 estimate D2E/DX2 ! ! D90 D(11,10,19,22) 175.7748 estimate D2E/DX2 ! ! D91 D(15,10,19,20) -177.7622 estimate D2E/DX2 ! ! D92 D(15,10,19,21) -58.4348 estimate D2E/DX2 ! ! D93 D(15,10,19,22) 60.7386 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 1.534086 3 6 0 1.437113 0.000000 2.071834 4 6 0 2.273787 1.147910 1.484757 5 6 0 2.292845 1.128861 -0.058634 6 6 0 0.835899 1.157632 -0.567703 7 1 0 0.799076 1.084975 -1.678749 8 1 0 0.352177 2.120769 -0.285623 9 1 0 2.715029 0.138623 -0.355832 10 6 0 3.219200 2.205964 -0.704317 11 6 0 4.666381 2.069728 -0.173400 12 1 0 4.754215 2.359549 0.897238 13 1 0 5.043686 1.027388 -0.283405 14 1 0 5.369994 2.735267 -0.723716 15 6 0 3.289629 2.010649 -2.238095 16 1 0 3.582772 0.969235 -2.503341 17 1 0 2.322656 2.234830 -2.740343 18 1 0 4.036984 2.692602 -2.704244 19 6 0 2.741457 3.646622 -0.426663 20 1 0 2.705038 3.872406 0.662223 21 1 0 3.429465 4.392238 -0.886727 22 1 0 1.731217 3.841692 -0.850208 23 1 0 1.864438 2.118124 1.848097 24 1 0 3.303859 1.052653 1.898472 25 1 0 1.920239 -0.972923 1.815079 26 1 0 1.420752 0.068178 3.186215 27 8 0 -0.689772 1.134500 2.008441 28 1 0 -0.760125 1.051564 2.944320 29 1 0 -0.551871 -0.893684 1.919648 30 1 0 0.416845 -0.968663 -0.365653 31 1 0 -1.049271 0.062902 -0.376624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534086 0.000000 3 C 2.521466 1.534427 0.000000 4 C 2.948272 2.547595 1.537004 0.000000 5 C 2.556345 3.011348 2.558417 1.543626 0.000000 6 C 1.536596 2.540936 2.944270 2.506034 1.543589 7 H 2.152647 3.483963 3.956151 3.490917 2.204097 8 H 2.168703 2.816563 3.351470 2.788061 2.191255 9 H 2.741754 3.310949 2.746971 2.145023 1.116754 10 C 3.965550 4.498886 3.968517 2.608703 1.560510 11 C 5.107735 5.382787 4.444437 3.053479 2.555793 12 H 5.382850 5.345616 4.236781 2.822370 2.913182 13 H 5.155057 5.458714 4.428323 3.288352 2.761874 14 H 6.069785 6.435541 5.546561 4.121110 3.534363 15 C 4.457963 5.393858 5.103921 3.954222 2.553660 16 H 4.476873 5.484203 5.145434 4.201225 2.768752 17 H 4.230683 5.353498 5.379192 4.362941 2.900969 18 H 5.555203 6.442886 6.067978 4.800277 3.533633 19 C 4.582082 4.965679 4.608867 3.180535 2.583760 20 H 4.769833 4.803427 4.311632 2.878440 2.866458 21 H 5.642629 6.075632 5.658118 4.181529 3.553487 22 H 4.298670 4.841546 4.835641 3.605954 2.881226 23 H 3.373135 2.839222 2.172353 1.113956 2.190387 24 H 3.953196 3.486595 2.150087 1.114129 2.204138 25 H 2.815743 2.170911 1.116205 2.175326 2.840270 26 H 3.489291 2.180073 1.116585 2.188253 3.523442 27 O 2.407636 1.409925 2.411379 3.009503 3.628889 28 H 3.217545 1.916335 2.587445 3.368119 4.283028 29 H 2.188214 1.118879 2.185838 3.513059 4.012069 30 H 1.116140 2.172803 2.814356 3.369292 2.830767 31 H 1.116590 2.180765 3.490130 3.960391 3.522375 6 7 8 9 10 6 C 0.000000 7 H 1.114028 0.000000 8 H 1.114087 1.792593 0.000000 9 H 2.148115 2.513278 3.084948 0.000000 10 C 2.607256 2.839566 2.898687 2.156277 0.000000 11 C 3.957270 4.265192 4.315965 2.751404 1.547503 12 H 4.352454 4.889108 4.564441 3.265115 2.223700 13 H 4.219390 4.468446 4.817234 2.493550 2.212455 14 H 4.803258 4.952660 5.074251 3.731855 2.215051 15 C 3.088468 2.715252 3.528866 2.716166 1.547767 16 H 3.365635 2.905566 4.084244 2.460628 2.213181 17 H 2.844498 2.184135 3.149833 3.199053 2.224866 18 H 4.143414 3.757679 4.444606 3.712872 2.214790 19 C 3.137851 3.450014 2.838446 3.508814 1.542992 20 H 3.518010 4.108846 3.082629 3.870100 2.215587 21 H 4.158248 4.299329 3.871769 4.345746 2.203923 22 H 2.843515 3.025699 2.276419 3.863291 2.216074 23 H 2.795805 3.826361 2.615282 3.082083 2.891006 24 H 3.490539 4.367092 3.824078 2.502810 2.848123 25 H 3.375308 4.206992 4.054960 2.565167 4.259106 26 H 3.952324 5.008816 4.172367 3.771765 4.789654 27 O 2.994115 3.976744 2.705755 4.263124 4.877208 28 H 3.859125 4.879036 3.579517 4.878643 5.520889 29 H 3.510088 4.323032 3.842843 4.112919 5.542020 30 H 2.176594 2.467337 3.091145 2.551045 4.248076 31 H 2.188336 2.481239 2.491416 3.765119 4.787478 11 12 13 14 15 11 C 0.000000 12 H 1.112644 0.000000 13 H 1.113972 1.803431 0.000000 14 H 1.113940 1.774215 1.793657 0.000000 15 C 2.482318 3.478083 2.804341 2.673263 0.000000 16 H 2.795339 3.856059 2.658151 3.078976 1.113926 17 H 3.479872 4.377218 3.859854 3.688292 1.112452 18 H 2.681284 3.687278 3.105938 2.387725 1.113955 19 C 2.501214 2.731386 3.490153 2.797859 2.501637 20 H 2.791913 2.557948 3.802317 3.211837 3.495673 21 H 2.726325 3.011531 3.780466 2.556908 2.741845 22 H 3.494726 3.793262 4.383380 3.805374 2.776256 23 H 3.455383 3.051758 3.980028 4.391356 4.328935 24 H 2.680216 2.194078 2.790739 3.738445 4.246074 25 H 4.555554 4.469812 4.261549 5.665418 5.215855 26 H 5.082059 4.647771 5.107249 6.164206 6.057147 27 O 5.858622 5.689685 6.175481 6.837243 5.885264 28 H 6.340646 6.025721 6.641010 7.339462 6.646636 29 H 6.355534 6.307408 6.313019 7.431362 6.362318 30 H 5.227556 5.611120 5.039706 6.195240 4.542601 31 H 6.061133 6.370068 6.169526 6.961966 5.107332 16 17 18 19 20 16 H 0.000000 17 H 1.801609 0.000000 18 H 1.793506 1.774762 0.000000 19 C 3.491246 2.742566 2.788533 0.000000 20 H 4.384018 3.795436 3.807771 1.112645 0.000000 21 H 3.788653 3.052102 2.561486 1.113982 1.787250 22 H 3.796329 2.550376 3.174022 1.112666 1.799089 23 H 4.817430 4.612740 5.076789 2.877499 2.278247 24 H 4.411429 4.886606 4.940840 3.528629 3.136543 25 H 5.018441 5.586009 6.192008 5.200000 5.042044 26 H 6.152827 6.374316 6.959151 5.253800 4.742582 27 O 6.215957 5.730305 6.854145 4.900390 4.564337 28 H 6.967391 6.574120 7.590226 5.509893 5.017218 29 H 6.334711 6.306031 7.436357 6.079931 5.907977 30 H 4.283486 4.419688 5.655022 5.168017 5.452368 31 H 5.176890 4.655570 6.180868 5.216816 5.448520 21 22 23 24 25 21 H 0.000000 22 H 1.785631 0.000000 23 H 3.885892 3.204572 0.000000 24 H 4.350394 4.219856 1.791563 0.000000 25 H 6.193744 5.506360 3.091727 2.454449 0.000000 26 H 6.270668 5.534303 2.487910 2.484666 1.792594 27 O 5.996912 4.621899 2.741754 3.995983 3.360175 28 H 6.587084 5.328230 3.037694 4.196399 3.543738 29 H 7.188027 5.942085 3.861950 4.319182 2.475589 30 H 6.171438 5.010178 4.065030 4.188894 2.648736 31 H 6.249994 4.715363 4.202740 5.010530 3.833339 26 27 28 29 30 26 H 0.000000 27 O 2.641686 0.000000 28 H 2.404534 0.942177 0.000000 29 H 2.533893 2.034805 2.208464 0.000000 30 H 3.833880 3.359199 4.052468 2.483270 0.000000 31 H 4.335305 2.639337 3.477028 2.536794 1.792691 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 -1.802103 1.297278 -0.592401 2 6 0 -2.602485 0.036555 -0.241137 3 6 0 -1.826325 -1.223491 -0.646508 4 6 0 -0.408262 -1.244308 -0.054017 5 6 0 0.402748 0.013660 -0.431589 6 6 0 -0.390513 1.260751 0.013573 7 1 0 0.130650 2.196487 -0.292770 8 1 0 -0.476743 1.281674 1.124121 9 1 0 0.439893 0.040830 -1.547394 10 6 0 1.886701 -0.008384 0.050684 11 6 0 2.614896 -1.265347 -0.482742 12 1 0 2.246263 -2.202018 -0.008683 13 1 0 2.498839 -1.365238 -1.586139 14 1 0 3.707279 -1.229288 -0.267658 15 6 0 2.654222 1.216582 -0.502446 16 1 0 2.557675 1.292157 -1.609603 17 1 0 2.302212 2.174544 -0.059788 18 1 0 3.741956 1.158184 -0.269382 19 6 0 2.013738 0.001549 1.588406 20 1 0 1.516520 -0.877880 2.054623 21 1 0 3.082197 -0.029561 1.902067 22 1 0 1.576260 0.920147 2.038759 23 1 0 -0.479140 -1.332672 1.054164 24 1 0 0.092104 -2.168464 -0.423953 25 1 0 -1.757980 -1.264657 -1.759858 26 1 0 -2.390272 -2.131586 -0.323880 27 8 0 -2.866415 0.012737 1.143660 28 1 0 -3.442300 -0.714375 1.309073 29 1 0 -3.596022 0.054871 -0.755374 30 1 0 -1.723836 1.383238 -1.702471 31 1 0 -2.349934 2.202642 -0.236074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9646015 0.6614630 0.6155728 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 693.2570552076 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= 3.58D-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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.481313102 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0057 ********************************************************************** 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 -- -19.11971 -10.21980 -10.18310 -10.17166 -10.16954 Alpha occ. eigenvalues -- -10.16801 -10.16368 -10.16167 -10.15933 -10.15900 Alpha occ. eigenvalues -- -10.15777 -1.03504 -0.83814 -0.79723 -0.74121 Alpha occ. eigenvalues -- -0.72176 -0.67757 -0.67694 -0.61551 -0.60637 Alpha occ. eigenvalues -- -0.56424 -0.52775 -0.50183 -0.48286 -0.45253 Alpha occ. eigenvalues -- -0.44871 -0.43387 -0.43106 -0.42009 -0.40580 Alpha occ. eigenvalues -- -0.38732 -0.38168 -0.37496 -0.36631 -0.36249 Alpha occ. eigenvalues -- -0.35649 -0.34637 -0.33904 -0.33148 -0.32293 Alpha occ. eigenvalues -- -0.30874 -0.30211 -0.29125 -0.26974 Alpha virt. eigenvalues -- -0.00793 0.00630 0.01381 0.01851 0.02910 Alpha virt. eigenvalues -- 0.03366 0.03806 0.03878 0.04698 0.05801 Alpha virt. eigenvalues -- 0.06106 0.06413 0.06941 0.07492 0.07524 Alpha virt. eigenvalues -- 0.08493 0.08861 0.09947 0.10135 0.10499 Alpha virt. eigenvalues -- 0.10881 0.11526 0.12225 0.12870 0.13533 Alpha virt. eigenvalues -- 0.13884 0.14210 0.14744 0.15347 0.15692 Alpha virt. eigenvalues -- 0.16505 0.16643 0.17090 0.17186 0.17751 Alpha virt. eigenvalues -- 0.18351 0.18681 0.18835 0.19620 0.20076 Alpha virt. eigenvalues -- 0.20618 0.20769 0.20991 0.21164 0.21864 Alpha virt. eigenvalues -- 0.22192 0.22519 0.23489 0.23689 0.24072 Alpha virt. eigenvalues -- 0.24439 0.24770 0.25331 0.25681 0.26089 Alpha virt. eigenvalues -- 0.26784 0.27050 0.27388 0.27650 0.28850 Alpha virt. eigenvalues -- 0.28989 0.29552 0.30211 0.30879 0.31576 Alpha virt. eigenvalues -- 0.31960 0.32296 0.33189 0.34107 0.34503 Alpha virt. eigenvalues -- 0.35672 0.36396 0.37139 0.39257 0.41632 Alpha virt. eigenvalues -- 0.42097 0.43829 0.43969 0.45169 0.46259 Alpha virt. eigenvalues -- 0.46298 0.48192 0.48626 0.50495 0.51127 Alpha virt. eigenvalues -- 0.51686 0.52193 0.52587 0.53720 0.54354 Alpha virt. eigenvalues -- 0.54862 0.55307 0.56811 0.57546 0.58213 Alpha virt. eigenvalues -- 0.59503 0.60046 0.61349 0.61736 0.62304 Alpha virt. eigenvalues -- 0.62468 0.63262 0.63443 0.64422 0.64984 Alpha virt. eigenvalues -- 0.65330 0.66063 0.66412 0.67417 0.67450 Alpha virt. eigenvalues -- 0.68464 0.69597 0.70297 0.70604 0.71674 Alpha virt. eigenvalues -- 0.72458 0.73392 0.73664 0.74449 0.75240 Alpha virt. eigenvalues -- 0.75410 0.75956 0.76883 0.76934 0.78320 Alpha virt. eigenvalues -- 0.80619 0.82241 0.83892 0.84489 0.87153 Alpha virt. eigenvalues -- 0.88114 0.89043 0.90150 0.91024 0.92253 Alpha virt. eigenvalues -- 0.94519 0.94881 0.98793 0.99955 1.02197 Alpha virt. eigenvalues -- 1.02620 1.05073 1.06118 1.06872 1.07714 Alpha virt. eigenvalues -- 1.08649 1.10292 1.11270 1.13039 1.14594 Alpha virt. eigenvalues -- 1.14969 1.16635 1.17749 1.18734 1.19525 Alpha virt. eigenvalues -- 1.20785 1.22325 1.23559 1.23952 1.25139 Alpha virt. eigenvalues -- 1.25825 1.26595 1.27446 1.29074 1.30003 Alpha virt. eigenvalues -- 1.32071 1.33114 1.34222 1.34870 1.36410 Alpha virt. eigenvalues -- 1.37452 1.38788 1.39612 1.40166 1.40830 Alpha virt. eigenvalues -- 1.41226 1.42834 1.43126 1.44249 1.46634 Alpha virt. eigenvalues -- 1.48030 1.49267 1.49955 1.51343 1.52759 Alpha virt. eigenvalues -- 1.55234 1.55698 1.57596 1.58484 1.61376 Alpha virt. eigenvalues -- 1.64642 1.67548 1.70604 1.74738 1.76146 Alpha virt. eigenvalues -- 1.78669 1.79556 1.80861 1.81647 1.83524 Alpha virt. eigenvalues -- 1.84556 1.85638 1.88312 1.88901 1.89805 Alpha virt. eigenvalues -- 1.90388 1.91181 1.95842 1.99244 2.00489 Alpha virt. eigenvalues -- 2.01073 2.04367 2.06661 2.07613 2.08918 Alpha virt. eigenvalues -- 2.11810 2.13932 2.15042 2.16239 2.19829 Alpha virt. eigenvalues -- 2.20907 2.21562 2.22194 2.23913 2.24338 Alpha virt. eigenvalues -- 2.24838 2.27184 2.28846 2.29725 2.30429 Alpha virt. eigenvalues -- 2.31489 2.32260 2.33409 2.33923 2.34590 Alpha virt. eigenvalues -- 2.36654 2.37304 2.37716 2.38053 2.39357 Alpha virt. eigenvalues -- 2.40035 2.40724 2.44355 2.46606 2.47568 Alpha virt. eigenvalues -- 2.47783 2.49363 2.50308 2.51477 2.58261 Alpha virt. eigenvalues -- 2.59828 2.63125 2.65576 2.67955 2.70290 Alpha virt. eigenvalues -- 2.71724 2.74074 2.76234 2.77416 2.79031 Alpha virt. eigenvalues -- 2.80348 2.81614 2.83089 2.84028 2.85433 Alpha virt. eigenvalues -- 2.87526 2.89716 2.91320 2.92778 2.95891 Alpha virt. eigenvalues -- 2.96517 2.98080 3.00226 3.05087 3.05468 Alpha virt. eigenvalues -- 3.06818 3.06862 3.14709 3.19059 3.19649 Alpha virt. eigenvalues -- 3.22846 3.26292 3.27830 3.28276 3.30299 Alpha virt. eigenvalues -- 3.33124 3.34235 3.34664 3.34739 3.37402 Alpha virt. eigenvalues -- 3.38409 3.39838 3.41229 3.45236 3.48938 Alpha virt. eigenvalues -- 3.50058 3.50563 3.51535 3.55348 3.56562 Alpha virt. eigenvalues -- 3.57720 3.59242 3.60485 3.61532 3.62560 Alpha virt. eigenvalues -- 3.63601 3.64713 3.65942 3.66190 3.67425 Alpha virt. eigenvalues -- 3.68523 3.68986 3.69789 3.70575 3.74148 Alpha virt. eigenvalues -- 3.74377 3.75745 3.78125 3.78918 3.80812 Alpha virt. eigenvalues -- 3.81690 3.82343 3.83417 3.86895 3.87575 Alpha virt. eigenvalues -- 3.90165 3.95684 3.98388 3.98495 4.00557 Alpha virt. eigenvalues -- 4.03673 4.05246 4.10403 4.14256 4.16934 Alpha virt. eigenvalues -- 4.18927 4.19263 4.20002 4.21341 4.22697 Alpha virt. eigenvalues -- 4.24961 4.26085 4.31725 4.34159 4.35813 Alpha virt. eigenvalues -- 4.38348 4.39918 4.42958 4.48909 4.49640 Alpha virt. eigenvalues -- 4.51145 4.52335 4.57649 4.59701 5.14617 Alpha virt. eigenvalues -- 5.49225 5.88057 6.93122 7.02268 7.09300 Alpha virt. eigenvalues -- 7.19872 7.36015 23.75975 23.84303 23.92172 Alpha virt. eigenvalues -- 23.96580 23.97811 23.98351 24.03602 24.05435 Alpha virt. eigenvalues -- 24.06161 24.10599 50.02840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.687025 0.063728 0.049668 -0.115695 0.066428 0.074189 2 C 0.063728 5.043617 -0.104071 0.177193 -0.076342 0.024922 3 C 0.049668 -0.104071 6.196730 -0.171124 -0.067527 0.006359 4 C -0.115695 0.177193 -0.171124 6.434354 -0.757641 -0.051546 5 C 0.066428 -0.076342 -0.067527 -0.757641 6.731391 -0.085806 6 C 0.074189 0.024922 0.006359 -0.051546 -0.085806 5.671008 7 H -0.011655 0.009118 -0.005049 0.022424 -0.068111 0.405276 8 H -0.039453 0.003735 0.016041 -0.031266 0.011326 0.409105 9 H -0.005898 0.007370 0.008113 -0.077579 0.506794 -0.091233 10 C -0.111851 0.165104 -0.287949 0.344508 -0.662323 0.213117 11 C -0.013394 -0.004827 0.055126 -0.018294 0.114139 -0.123086 12 H -0.001464 0.000615 0.004174 0.010315 -0.048493 0.001222 13 H -0.000385 -0.000443 -0.001472 -0.015891 0.023626 -0.002739 14 H 0.000523 -0.000132 0.000752 0.004106 0.019812 0.003464 15 C 0.014737 0.012826 -0.043501 -0.151076 0.127729 -0.026019 16 H -0.001597 -0.000383 -0.000019 -0.002838 0.015334 -0.013045 17 H 0.002778 0.000804 -0.001810 0.000838 -0.041860 0.005912 18 H 0.000998 -0.000284 0.000603 0.003549 0.021126 0.004171 19 C 0.013982 -0.033517 0.036950 -0.053664 0.064583 -0.035268 20 H 0.000032 0.001188 0.000176 0.005732 -0.014077 -0.011259 21 H 0.000491 -0.000595 0.000672 0.001665 0.044675 0.001771 22 H 0.003044 0.000618 -0.000127 -0.008710 -0.029457 0.012817 23 H 0.017371 -0.015916 -0.020041 0.405607 0.008702 -0.029147 24 H -0.006539 0.015960 -0.029165 0.417480 -0.057745 0.011740 25 H 0.007729 -0.076900 0.518928 -0.155151 0.024634 0.020717 26 H 0.014671 -0.019550 0.388656 -0.049239 0.017605 -0.008242 27 O -0.063593 0.217539 -0.014919 0.104883 -0.112561 -0.020601 28 H -0.005983 0.031996 0.014860 -0.038917 0.001882 0.010067 29 H -0.040945 0.397032 -0.020568 0.036256 -0.038736 0.025411 30 H 0.472949 -0.038999 -0.006022 0.007818 0.030723 -0.131423 31 H 0.407728 -0.044648 0.021095 -0.004514 0.012061 -0.045993 7 8 9 10 11 12 1 C -0.011655 -0.039453 -0.005898 -0.111851 -0.013394 -0.001464 2 C 0.009118 0.003735 0.007370 0.165104 -0.004827 0.000615 3 C -0.005049 0.016041 0.008113 -0.287949 0.055126 0.004174 4 C 0.022424 -0.031266 -0.077579 0.344508 -0.018294 0.010315 5 C -0.068111 0.011326 0.506794 -0.662323 0.114139 -0.048493 6 C 0.405276 0.409105 -0.091233 0.213117 -0.123086 0.001222 7 H 0.616328 -0.038914 -0.006847 0.016698 -0.000624 0.000017 8 H -0.038914 0.565506 0.007852 -0.040232 -0.001574 0.000031 9 H -0.006847 0.007852 0.645907 -0.064349 -0.003618 0.000058 10 C 0.016698 -0.040232 -0.064349 5.789937 -0.056210 -0.010253 11 C -0.000624 -0.001574 -0.003618 -0.056210 5.655338 0.417557 12 H 0.000017 0.000031 0.000058 -0.010253 0.417557 0.570283 13 H 0.000021 0.000033 0.002935 -0.046826 0.407492 -0.030534 14 H -0.000041 -0.000003 -0.000137 -0.019203 0.399734 -0.032044 15 C -0.015264 0.009677 -0.008529 0.033490 -0.093374 0.019239 16 H 0.000207 0.000095 0.003299 -0.040170 -0.016325 -0.000107 17 H -0.001260 -0.000235 0.000031 -0.008558 0.021691 -0.000505 18 H 0.000133 -0.000102 -0.000070 -0.021647 -0.025743 0.000313 19 C -0.006798 -0.000155 0.009367 0.155853 -0.129662 -0.022024 20 H 0.000086 0.000273 -0.000237 -0.010481 -0.007772 0.001994 21 H -0.000145 0.000027 -0.000210 -0.041302 -0.020932 0.000112 22 H -0.000903 -0.000785 -0.000170 -0.009670 0.017889 0.000112 23 H -0.000138 0.001125 0.008272 -0.036799 0.009677 -0.000333 24 H -0.000454 -0.000073 -0.007746 0.017780 -0.015564 -0.002357 25 H -0.000039 -0.000423 0.002049 -0.010126 0.000880 0.000016 26 H 0.000129 -0.000050 -0.000057 -0.000964 -0.000240 0.000030 27 O -0.000398 0.000736 -0.000359 0.000029 0.002062 0.000005 28 H 0.000072 -0.000345 0.000068 -0.000842 0.000389 -0.000002 29 H -0.000289 -0.000242 -0.000245 0.000823 0.000107 0.000000 30 H -0.007880 0.007729 0.001774 -0.004733 0.000705 0.000002 31 H -0.006198 -0.004823 0.000084 -0.002579 -0.000169 0.000000 13 14 15 16 17 18 1 C -0.000385 0.000523 0.014737 -0.001597 0.002778 0.000998 2 C -0.000443 -0.000132 0.012826 -0.000383 0.000804 -0.000284 3 C -0.001472 0.000752 -0.043501 -0.000019 -0.001810 0.000603 4 C -0.015891 0.004106 -0.151076 -0.002838 0.000838 0.003549 5 C 0.023626 0.019812 0.127729 0.015334 -0.041860 0.021126 6 C -0.002739 0.003464 -0.026019 -0.013045 0.005912 0.004171 7 H 0.000021 -0.000041 -0.015264 0.000207 -0.001260 0.000133 8 H 0.000033 -0.000003 0.009677 0.000095 -0.000235 -0.000102 9 H 0.002935 -0.000137 -0.008529 0.003299 0.000031 -0.000070 10 C -0.046826 -0.019203 0.033490 -0.040170 -0.008558 -0.021647 11 C 0.407492 0.399734 -0.093374 -0.016325 0.021691 -0.025743 12 H -0.030534 -0.032044 0.019239 -0.000107 -0.000505 0.000313 13 H 0.562828 -0.029719 -0.015838 0.001283 -0.000127 0.000137 14 H -0.029719 0.562296 -0.024089 0.000161 0.000331 0.002294 15 C -0.015838 -0.024089 5.660434 0.403252 0.416354 0.403665 16 H 0.001283 0.000161 0.403252 0.564272 -0.030316 -0.029949 17 H -0.000127 0.000331 0.416354 -0.030316 0.569117 -0.032009 18 H 0.000137 0.002294 0.403665 -0.029949 -0.032009 0.562281 19 C 0.024545 -0.013153 -0.148531 0.027139 -0.025745 -0.014421 20 H -0.000152 0.000246 0.020753 -0.000486 0.000084 0.000049 21 H 0.000045 0.001765 -0.022786 0.000013 0.000102 0.001852 22 H -0.000473 0.000038 -0.006271 -0.000107 0.002099 0.000315 23 H 0.000123 -0.000126 -0.000814 0.000036 0.000028 -0.000001 24 H 0.000133 0.000240 -0.001825 0.000016 0.000021 -0.000041 25 H 0.000039 -0.000008 0.000732 0.000013 0.000004 0.000000 26 H 0.000014 -0.000002 -0.000270 0.000000 0.000000 -0.000001 27 O 0.000001 -0.000001 -0.001225 0.000001 0.000009 -0.000001 28 H 0.000000 0.000000 -0.000276 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000040 0.000000 0.000000 0.000000 30 H 0.000013 0.000000 -0.000256 0.000035 0.000030 -0.000008 31 H 0.000000 0.000000 0.000150 0.000010 0.000036 -0.000002 19 20 21 22 23 24 1 C 0.013982 0.000032 0.000491 0.003044 0.017371 -0.006539 2 C -0.033517 0.001188 -0.000595 0.000618 -0.015916 0.015960 3 C 0.036950 0.000176 0.000672 -0.000127 -0.020041 -0.029165 4 C -0.053664 0.005732 0.001665 -0.008710 0.405607 0.417480 5 C 0.064583 -0.014077 0.044675 -0.029457 0.008702 -0.057745 6 C -0.035268 -0.011259 0.001771 0.012817 -0.029147 0.011740 7 H -0.006798 0.000086 -0.000145 -0.000903 -0.000138 -0.000454 8 H -0.000155 0.000273 0.000027 -0.000785 0.001125 -0.000073 9 H 0.009367 -0.000237 -0.000210 -0.000170 0.008272 -0.007746 10 C 0.155853 -0.010481 -0.041302 -0.009670 -0.036799 0.017780 11 C -0.129662 -0.007772 -0.020932 0.017889 0.009677 -0.015564 12 H -0.022024 0.001994 0.000112 0.000112 -0.000333 -0.002357 13 H 0.024545 -0.000152 0.000045 -0.000473 0.000123 0.000133 14 H -0.013153 0.000246 0.001765 0.000038 -0.000126 0.000240 15 C -0.148531 0.020753 -0.022786 -0.006271 -0.000814 -0.001825 16 H 0.027139 -0.000486 0.000013 -0.000107 0.000036 0.000016 17 H -0.025745 0.000084 0.000102 0.002099 0.000028 0.000021 18 H -0.014421 0.000049 0.001852 0.000315 -0.000001 -0.000041 19 C 5.480836 0.389039 0.411177 0.394383 -0.004548 -0.002085 20 H 0.389039 0.565403 -0.030783 -0.029786 -0.000157 -0.000636 21 H 0.411177 -0.030783 0.561177 -0.030739 -0.000029 -0.000132 22 H 0.394383 -0.029786 -0.030739 0.561701 0.000356 0.000055 23 H -0.004548 -0.000157 -0.000029 0.000356 0.578196 -0.041026 24 H -0.002085 -0.000636 -0.000132 0.000055 -0.041026 0.614066 25 H 0.000232 -0.000006 0.000002 0.000005 0.008025 -0.008215 26 H 0.000159 0.000029 -0.000003 -0.000002 -0.005973 -0.006245 27 O 0.002271 -0.000238 0.000004 -0.000194 -0.002003 -0.001425 28 H -0.000276 0.000012 0.000000 -0.000008 0.001109 -0.000195 29 H 0.000410 -0.000002 0.000000 -0.000002 -0.000280 -0.000387 30 H 0.000218 0.000005 0.000002 -0.000007 -0.000368 -0.000047 31 H 0.000350 -0.000002 -0.000002 0.000005 -0.000007 0.000127 25 26 27 28 29 30 1 C 0.007729 0.014671 -0.063593 -0.005983 -0.040945 0.472949 2 C -0.076900 -0.019550 0.217539 0.031996 0.397032 -0.038999 3 C 0.518928 0.388656 -0.014919 0.014860 -0.020568 -0.006022 4 C -0.155151 -0.049239 0.104883 -0.038917 0.036256 0.007818 5 C 0.024634 0.017605 -0.112561 0.001882 -0.038736 0.030723 6 C 0.020717 -0.008242 -0.020601 0.010067 0.025411 -0.131423 7 H -0.000039 0.000129 -0.000398 0.000072 -0.000289 -0.007880 8 H -0.000423 -0.000050 0.000736 -0.000345 -0.000242 0.007729 9 H 0.002049 -0.000057 -0.000359 0.000068 -0.000245 0.001774 10 C -0.010126 -0.000964 0.000029 -0.000842 0.000823 -0.004733 11 C 0.000880 -0.000240 0.002062 0.000389 0.000107 0.000705 12 H 0.000016 0.000030 0.000005 -0.000002 0.000000 0.000002 13 H 0.000039 0.000014 0.000001 0.000000 0.000000 0.000013 14 H -0.000008 -0.000002 -0.000001 0.000000 0.000000 0.000000 15 C 0.000732 -0.000270 -0.001225 -0.000276 -0.000040 -0.000256 16 H 0.000013 0.000000 0.000001 0.000000 0.000000 0.000035 17 H 0.000004 0.000000 0.000009 0.000000 0.000000 0.000030 18 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 -0.000008 19 C 0.000232 0.000159 0.002271 -0.000276 0.000410 0.000218 20 H -0.000006 0.000029 -0.000238 0.000012 -0.000002 0.000005 21 H 0.000002 -0.000003 0.000004 0.000000 0.000000 0.000002 22 H 0.000005 -0.000002 -0.000194 -0.000008 -0.000002 -0.000007 23 H 0.008025 -0.005973 -0.002003 0.001109 -0.000280 -0.000368 24 H -0.008215 -0.006245 -0.001425 -0.000195 -0.000387 -0.000047 25 H 0.588882 -0.035885 0.006978 0.000156 -0.005931 -0.003183 26 H -0.035885 0.617687 -0.013260 0.004336 -0.009257 0.000018 27 O 0.006978 -0.013260 8.123661 0.249403 -0.054675 0.006069 28 H 0.000156 0.004336 0.249403 0.489622 -0.012625 -0.000611 29 H -0.005931 -0.009257 -0.054675 -0.012625 0.666098 -0.006701 30 H -0.003183 0.000018 0.006069 -0.000611 -0.006701 0.592641 31 H 0.000009 -0.000426 -0.001231 0.000148 -0.006573 -0.035881 31 1 C 0.407728 2 C -0.044648 3 C 0.021095 4 C -0.004514 5 C 0.012061 6 C -0.045993 7 H -0.006198 8 H -0.004823 9 H 0.000084 10 C -0.002579 11 C -0.000169 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000150 16 H 0.000010 17 H 0.000036 18 H -0.000002 19 C 0.000350 20 H -0.000002 21 H -0.000002 22 H 0.000005 23 H -0.000007 24 H 0.000127 25 H 0.000009 26 H -0.000426 27 O -0.001231 28 H 0.000148 29 H -0.006573 30 H -0.035881 31 H 0.590541 Mulliken charges: 1 1 C -0.479620 2 C 0.243242 3 C -0.545539 4 C -0.273583 5 C 0.218109 6 C -0.225860 7 H 0.100498 8 H 0.125383 9 H 0.063313 10 C 0.749729 11 C -0.571378 12 H 0.122022 13 H 0.121331 14 H 0.122895 15 C -0.563054 16 H 0.120178 17 H 0.122157 18 H 0.122794 19 C -0.521649 20 H 0.120975 21 H 0.122108 22 H 0.123975 23 H 0.119078 24 H 0.104283 25 H 0.115837 26 H 0.106331 27 O -0.426966 28 H 0.255957 29 H 0.071360 30 H 0.115388 31 H 0.120704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.243528 2 C 0.314602 3 C -0.323372 4 C -0.050221 5 C 0.281423 6 C 0.000022 10 C 0.749729 11 C -0.205129 15 C -0.197925 19 C -0.154591 27 O -0.171009 Electronic spatial extent (au): = 2130.6708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4963 Y= -0.9508 Z= -0.9196 Tot= 1.4128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5428 YY= -72.4670 ZZ= -74.5004 XY= 4.0754 XZ= 1.6649 YZ= -1.8744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9606 YY= 0.0364 ZZ= -1.9970 XY= 4.0754 XZ= 1.6649 YZ= -1.8744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.3444 YYY= 0.2893 ZZZ= 0.4750 XYY= -10.8958 XXY= -15.5946 XXZ= 3.3405 XZZ= -4.5123 YZZ= -2.5819 YYZ= 4.4456 XYZ= 6.9025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1870.8851 YYYY= -588.5370 ZZZZ= -403.4717 XXXY= 58.6783 XXXZ= -19.2975 YYYX= 3.0463 YYYZ= -2.0317 ZZZX= -18.0510 ZZZY= -5.1541 XXYY= -425.2208 XXZZ= -402.2902 YYZZ= -165.6808 XXYZ= -24.9040 YYXZ= -8.7052 ZZXY= 9.8322 N-N= 6.932570552076D+02 E-N=-2.474443014751D+03 KE= 4.658310303708D+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 -0.007978812 -0.004000256 -0.003136634 2 6 0.001571826 -0.022678886 0.003271100 3 6 0.004669591 -0.009455696 0.003484942 4 6 0.008512869 0.006831736 0.010017906 5 6 0.000176558 -0.008959937 0.000014102 6 6 -0.005961321 0.006966157 -0.010601657 7 1 0.001450815 0.002649848 0.012887337 8 1 0.005646780 -0.010887007 -0.003571641 9 1 -0.002478217 0.008758835 0.001595259 10 6 0.008290885 0.007440214 -0.005758618 11 6 0.011240577 -0.000948170 0.007066447 12 1 -0.001908504 -0.004989841 -0.011465610 13 1 -0.004075643 0.010982026 0.001679758 14 1 -0.009782192 -0.007425946 0.004020868 15 6 -0.002289576 -0.001676393 -0.013042021 16 1 -0.003503738 0.010941224 0.002889227 17 1 0.010037228 -0.004049432 0.006385462 18 1 -0.007245475 -0.007418325 0.007696843 19 6 -0.005424966 0.012068834 0.002985435 20 1 -0.000046410 -0.002834691 -0.012060683 21 1 -0.006546835 -0.009601678 0.004599606 22 1 0.011118739 -0.002596439 0.005262619 23 1 0.004614162 -0.010777820 -0.004130455 24 1 -0.011643992 0.003109755 -0.005883206 25 1 -0.005503295 0.009543186 0.003762572 26 1 0.000416971 -0.001450629 -0.012189710 27 8 -0.007551828 0.015728508 -0.021605194 28 1 -0.002602025 0.000679218 0.021954158 29 1 0.009067188 0.004753578 -0.007747885 30 1 -0.005055313 0.010062564 0.006102489 31 1 0.012783954 -0.000764540 0.005517187 ------------------------------------------------------------------- Cartesian Forces: Max 0.022678886 RMS 0.008139486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021947721 RMS 0.004688608 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00462 Eigenvalues --- 0.00469 0.00570 0.01560 0.01795 0.01887 Eigenvalues --- 0.03339 0.03630 0.03844 0.04203 0.04342 Eigenvalues --- 0.04350 0.04609 0.04711 0.04805 0.04873 Eigenvalues --- 0.05201 0.05208 0.05216 0.05342 0.05345 Eigenvalues --- 0.05385 0.05406 0.05463 0.05889 0.06284 Eigenvalues --- 0.06320 0.07624 0.08131 0.08182 0.08198 Eigenvalues --- 0.08213 0.08255 0.09082 0.12130 0.13382 Eigenvalues --- 0.14341 0.14375 0.15518 0.15784 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17958 Eigenvalues --- 0.20602 0.26777 0.26967 0.27117 0.27553 Eigenvalues --- 0.27842 0.27864 0.28255 0.28696 0.28743 Eigenvalues --- 0.28805 0.31678 0.31895 0.31912 0.31913 Eigenvalues --- 0.31952 0.31958 0.32167 0.32171 0.32177 Eigenvalues --- 0.32182 0.32183 0.32185 0.32185 0.32186 Eigenvalues --- 0.32188 0.32319 0.32322 0.32322 0.32342 Eigenvalues --- 0.44014 0.59491 RFO step: Lambda=-1.29490552D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02572716 RMS(Int)= 0.00044657 Iteration 2 RMS(Cart)= 0.00053153 RMS(Int)= 0.00014606 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00014606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89900 -0.00713 0.00000 -0.02322 -0.02321 2.87579 R2 2.90375 -0.00136 0.00000 -0.00308 -0.00311 2.90064 R3 2.10920 -0.01262 0.00000 -0.03795 -0.03795 2.07125 R4 2.11005 -0.01392 0.00000 -0.04192 -0.04192 2.06813 R5 2.89965 -0.00111 0.00000 -0.00162 -0.00165 2.89799 R6 2.66437 0.01829 0.00000 0.04037 0.04037 2.70474 R7 2.11438 -0.01094 0.00000 -0.03318 -0.03318 2.08120 R8 2.90452 -0.00060 0.00000 -0.00344 -0.00341 2.90111 R9 2.10932 -0.01157 0.00000 -0.03479 -0.03479 2.07453 R10 2.11004 -0.01226 0.00000 -0.03691 -0.03691 2.07313 R11 2.91703 -0.00192 0.00000 -0.00673 -0.00673 2.91030 R12 2.10507 -0.01243 0.00000 -0.03712 -0.03712 2.06795 R13 2.10540 -0.01321 0.00000 -0.03949 -0.03949 2.06591 R14 2.91696 -0.00128 0.00000 -0.00649 -0.00645 2.91051 R15 2.11036 -0.00913 0.00000 -0.02750 -0.02750 2.08286 R16 2.94894 -0.00027 0.00000 -0.00095 -0.00095 2.94799 R17 2.10521 -0.01308 0.00000 -0.03907 -0.03907 2.06614 R18 2.10532 -0.01277 0.00000 -0.03815 -0.03815 2.06716 R19 2.92436 -0.00359 0.00000 -0.01231 -0.01231 2.91204 R20 2.92485 -0.00374 0.00000 -0.01282 -0.01282 2.91203 R21 2.91583 -0.00235 0.00000 -0.00795 -0.00795 2.90788 R22 2.10259 -0.01249 0.00000 -0.03715 -0.03715 2.06544 R23 2.10510 -0.01182 0.00000 -0.03532 -0.03532 2.06979 R24 2.10504 -0.01260 0.00000 -0.03763 -0.03763 2.06741 R25 2.10501 -0.01184 0.00000 -0.03535 -0.03535 2.06966 R26 2.10223 -0.01242 0.00000 -0.03692 -0.03692 2.06531 R27 2.10507 -0.01263 0.00000 -0.03772 -0.03772 2.06735 R28 2.10259 -0.01238 0.00000 -0.03683 -0.03683 2.06576 R29 2.10512 -0.01237 0.00000 -0.03695 -0.03695 2.06817 R30 2.10263 -0.01255 0.00000 -0.03733 -0.03733 2.06530 R31 1.78046 0.02195 0.00000 0.03611 0.03611 1.81656 A1 1.94922 0.00198 0.00000 0.01071 0.01075 1.95996 A2 1.90456 -0.00177 0.00000 -0.01797 -0.01801 1.88656 A3 1.91484 -0.00129 0.00000 -0.00741 -0.00751 1.90734 A4 1.90671 0.00005 0.00000 0.00740 0.00741 1.91412 A5 1.92212 0.00042 0.00000 0.00451 0.00456 1.92668 A6 1.86434 0.00053 0.00000 0.00221 0.00207 1.86641 A7 1.92885 -0.00025 0.00000 -0.00782 -0.00775 1.92110 A8 1.91393 -0.00600 0.00000 -0.04141 -0.04103 1.87290 A9 1.92261 -0.00043 0.00000 -0.02003 -0.01998 1.90262 A10 1.91802 0.00500 0.00000 0.03282 0.03234 1.95036 A11 1.91898 -0.00136 0.00000 -0.01005 -0.01094 1.90804 A12 1.86028 0.00315 0.00000 0.04828 0.04777 1.90806 A13 1.95624 0.00022 0.00000 0.00689 0.00682 1.96306 A14 1.90156 -0.00071 0.00000 -0.00203 -0.00210 1.89946 A15 1.91351 0.00035 0.00000 -0.00253 -0.00249 1.91102 A16 1.90446 0.00107 0.00000 0.00635 0.00640 1.91086 A17 1.92152 -0.00048 0.00000 -0.00087 -0.00088 1.92064 A18 1.86412 -0.00048 0.00000 -0.00853 -0.00854 1.85558 A19 1.95995 -0.00088 0.00000 -0.00536 -0.00531 1.95464 A20 1.90271 0.00018 0.00000 -0.00210 -0.00213 1.90058 A21 1.87297 0.00173 0.00000 0.02016 0.02014 1.89310 A22 1.91921 -0.00010 0.00000 -0.00296 -0.00304 1.91617 A23 1.93779 -0.00042 0.00000 -0.00454 -0.00453 1.93325 A24 1.86826 -0.00046 0.00000 -0.00473 -0.00476 1.86350 A25 1.89427 0.00060 0.00000 0.00498 0.00497 1.89924 A26 1.85636 0.00007 0.00000 0.00399 0.00397 1.86033 A27 1.99601 0.00010 0.00000 0.00068 0.00068 1.99669 A28 1.86041 0.00034 0.00000 0.00195 0.00193 1.86235 A29 1.99432 -0.00051 0.00000 -0.00042 -0.00044 1.99388 A30 1.85199 -0.00058 0.00000 -0.01123 -0.01122 1.84076 A31 1.95797 -0.00138 0.00000 -0.00269 -0.00273 1.95524 A32 1.87690 0.00223 0.00000 0.01770 0.01773 1.89463 A33 1.89817 -0.00005 0.00000 -0.00121 -0.00121 1.89696 A34 1.93788 -0.00093 0.00000 -0.00566 -0.00569 1.93219 A35 1.92030 0.00078 0.00000 -0.00202 -0.00201 1.91829 A36 1.86978 -0.00059 0.00000 -0.00587 -0.00591 1.86387 A37 1.93095 -0.00104 0.00000 -0.01253 -0.01246 1.91849 A38 1.92830 -0.00123 0.00000 -0.01426 -0.01420 1.91410 A39 1.96730 0.00030 0.00000 -0.00248 -0.00242 1.96488 A40 1.86118 0.00132 0.00000 0.01326 0.01308 1.87426 A41 1.88600 0.00033 0.00000 0.00882 0.00868 1.89468 A42 1.88623 0.00043 0.00000 0.00895 0.00881 1.89504 A43 1.96170 -0.00011 0.00000 0.00076 0.00077 1.96247 A44 1.94469 0.00061 0.00000 0.00110 0.00108 1.94577 A45 1.94831 -0.00357 0.00000 -0.01959 -0.01960 1.92870 A46 1.88811 -0.00053 0.00000 -0.00492 -0.00492 1.88319 A47 1.84407 0.00259 0.00000 0.01952 0.01955 1.86362 A48 1.87163 0.00121 0.00000 0.00442 0.00437 1.87601 A49 1.94542 0.00035 0.00000 -0.00017 -0.00020 1.94522 A50 1.96321 -0.00023 0.00000 -0.00004 -0.00003 1.96318 A51 1.94761 -0.00335 0.00000 -0.01842 -0.01844 1.92917 A52 1.88562 -0.00030 0.00000 -0.00334 -0.00334 1.88228 A53 1.87145 0.00126 0.00000 0.00487 0.00482 1.87626 A54 1.84509 0.00249 0.00000 0.01851 0.01853 1.86362 A55 1.95595 0.00017 0.00000 0.00074 0.00074 1.95669 A56 1.93841 -0.00243 0.00000 -0.01399 -0.01400 1.92441 A57 1.95661 0.00013 0.00000 0.00092 0.00092 1.95753 A58 1.86352 0.00117 0.00000 0.00642 0.00641 1.86993 A59 1.88308 -0.00019 0.00000 -0.00121 -0.00121 1.88187 A60 1.86106 0.00130 0.00000 0.00800 0.00800 1.86906 A61 1.87538 0.00490 0.00000 0.02834 0.02834 1.90371 D1 -0.94541 -0.00052 0.00000 0.00093 0.00091 -0.94449 D2 1.17167 0.00162 0.00000 0.00971 0.00976 1.18142 D3 -3.06941 0.00163 0.00000 0.03208 0.03225 -3.03716 D4 1.16442 -0.00038 0.00000 0.00502 0.00489 1.16931 D5 -3.00169 0.00176 0.00000 0.01380 0.01374 -2.98795 D6 -0.95958 0.00177 0.00000 0.03617 0.03623 -0.92335 D7 -3.08172 -0.00149 0.00000 -0.00688 -0.00689 -3.08861 D8 -0.96464 0.00065 0.00000 0.00191 0.00195 -0.96269 D9 1.07747 0.00066 0.00000 0.02428 0.02444 1.10191 D10 0.99394 0.00016 0.00000 -0.00318 -0.00317 0.99076 D11 3.12965 -0.00035 0.00000 0.00012 0.00012 3.12978 D12 -1.13429 0.00010 0.00000 0.00196 0.00197 -1.13232 D13 -1.11464 0.00107 0.00000 0.00749 0.00750 -1.10714 D14 1.02108 0.00056 0.00000 0.01080 0.01080 1.03187 D15 3.04031 0.00101 0.00000 0.01264 0.01265 3.05296 D16 3.12607 0.00016 0.00000 -0.00216 -0.00213 3.12394 D17 -1.02140 -0.00036 0.00000 0.00115 0.00116 -1.02023 D18 0.99784 0.00010 0.00000 0.00299 0.00301 1.00085 D19 0.93733 -0.00020 0.00000 0.00152 0.00145 0.93878 D20 -1.17216 -0.00120 0.00000 -0.00950 -0.00960 -1.18175 D21 3.07672 -0.00042 0.00000 0.00332 0.00320 3.07992 D22 -1.17731 0.00418 0.00000 0.03680 0.03689 -1.14042 D23 2.99638 0.00318 0.00000 0.02577 0.02585 3.02223 D24 0.96207 0.00397 0.00000 0.03860 0.03865 1.00072 D25 3.06347 -0.00181 0.00000 -0.03545 -0.03532 3.02816 D26 0.95398 -0.00281 0.00000 -0.04648 -0.04636 0.90763 D27 -1.08033 -0.00202 0.00000 -0.03366 -0.03356 -1.11388 D28 3.02652 -0.00007 0.00000 0.00785 0.00766 3.03418 D29 -1.13308 -0.00104 0.00000 -0.00748 -0.00840 -1.14149 D30 0.94566 0.00188 0.00000 0.02632 0.02744 0.97310 D31 -0.97448 0.00059 0.00000 0.00027 0.00031 -0.97417 D32 1.15685 0.00001 0.00000 -0.00852 -0.00850 1.14835 D33 -3.10864 0.00049 0.00000 -0.00443 -0.00442 -3.11307 D34 1.13333 0.00057 0.00000 0.00647 0.00652 1.13986 D35 -3.01852 -0.00001 0.00000 -0.00232 -0.00229 -3.02081 D36 -1.00083 0.00046 0.00000 0.00177 0.00179 -0.99904 D37 -3.10931 0.00034 0.00000 -0.00062 -0.00058 -3.10988 D38 -0.97798 -0.00024 0.00000 -0.00941 -0.00939 -0.98737 D39 1.03972 0.00023 0.00000 -0.00532 -0.00532 1.03440 D40 0.97193 -0.00008 0.00000 -0.00599 -0.00597 0.96596 D41 -1.02389 -0.00079 0.00000 -0.01261 -0.01260 -1.03649 D42 -3.06193 -0.00019 0.00000 -0.00178 -0.00176 -3.06370 D43 -1.15000 0.00035 0.00000 0.00241 0.00243 -1.14757 D44 3.13736 -0.00036 0.00000 -0.00420 -0.00421 3.13316 D45 1.09932 0.00025 0.00000 0.00662 0.00663 1.10595 D46 3.06889 0.00124 0.00000 0.01295 0.01297 3.08186 D47 1.07307 0.00053 0.00000 0.00634 0.00633 1.07940 D48 -0.96497 0.00114 0.00000 0.01717 0.01717 -0.94780 D49 -0.98302 0.00066 0.00000 0.00920 0.00920 -0.97383 D50 -3.08373 -0.00059 0.00000 -0.00764 -0.00762 -3.09135 D51 1.13254 0.00022 0.00000 0.00444 0.00443 1.13697 D52 1.01014 0.00120 0.00000 0.01718 0.01718 1.02732 D53 -1.09057 -0.00005 0.00000 0.00034 0.00036 -1.09020 D54 3.12570 0.00076 0.00000 0.01242 0.01242 3.13812 D55 3.04990 0.00042 0.00000 0.00439 0.00438 3.05427 D56 0.94919 -0.00083 0.00000 -0.01246 -0.01244 0.93676 D57 -1.11772 -0.00002 0.00000 -0.00038 -0.00039 -1.11811 D58 0.97872 -0.00027 0.00000 0.00239 0.00235 0.98107 D59 3.03571 -0.00004 0.00000 0.00211 0.00215 3.03786 D60 -1.13518 -0.00016 0.00000 0.00173 0.00174 -1.13344 D61 -3.10645 0.00021 0.00000 0.00964 0.00958 -3.09687 D62 -1.04946 0.00043 0.00000 0.00936 0.00938 -1.04008 D63 1.06284 0.00032 0.00000 0.00898 0.00897 1.07181 D64 -1.06184 -0.00004 0.00000 0.00445 0.00442 -1.05743 D65 0.99515 0.00019 0.00000 0.00417 0.00422 0.99937 D66 3.10745 0.00007 0.00000 0.00379 0.00380 3.11125 D67 -1.20960 0.00006 0.00000 0.00729 0.00727 -1.20233 D68 0.91298 -0.00027 0.00000 0.00225 0.00223 0.91520 D69 3.00506 -0.00073 0.00000 -0.00470 -0.00469 3.00037 D70 2.97596 0.00132 0.00000 0.02351 0.02356 2.99951 D71 -1.18465 0.00099 0.00000 0.01848 0.01852 -1.16614 D72 0.90743 0.00053 0.00000 0.01153 0.01160 0.91903 D73 0.95178 -0.00002 0.00000 0.00204 0.00200 0.95378 D74 3.07436 -0.00034 0.00000 -0.00299 -0.00304 3.07132 D75 -1.11674 -0.00081 0.00000 -0.00994 -0.00996 -1.12670 D76 -0.93371 0.00020 0.00000 -0.00354 -0.00351 -0.93722 D77 1.18724 -0.00009 0.00000 -0.00802 -0.00800 1.17924 D78 -3.02558 0.00063 0.00000 0.00291 0.00291 -3.02267 D79 1.16562 -0.00094 0.00000 -0.01866 -0.01870 1.14693 D80 -2.99661 -0.00123 0.00000 -0.02314 -0.02318 -3.01979 D81 -0.92624 -0.00051 0.00000 -0.01220 -0.01228 -0.93852 D82 -3.09354 0.00033 0.00000 0.00273 0.00278 -3.09076 D83 -0.97259 0.00004 0.00000 -0.00175 -0.00171 -0.97430 D84 1.09778 0.00076 0.00000 0.00918 0.00920 1.10698 D85 1.04454 0.00007 0.00000 0.00065 0.00065 1.04518 D86 3.12719 0.00001 0.00000 -0.00024 -0.00023 3.12696 D87 -1.07603 0.00009 0.00000 0.00102 0.00102 -1.07501 D88 -1.09478 0.00095 0.00000 0.01191 0.01191 -1.08286 D89 0.98788 0.00089 0.00000 0.01103 0.01103 0.99891 D90 3.06785 0.00097 0.00000 0.01228 0.01229 3.08013 D91 -3.10254 -0.00099 0.00000 -0.01271 -0.01272 -3.11526 D92 -1.01988 -0.00105 0.00000 -0.01360 -0.01360 -1.03348 D93 1.06009 -0.00097 0.00000 -0.01234 -0.01235 1.04774 Item Value Threshold Converged? Maximum Force 0.021948 0.000450 NO RMS Force 0.004689 0.000300 NO Maximum Displacement 0.132457 0.001800 NO RMS Displacement 0.025913 0.001200 NO Predicted change in Energy=-6.864482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015331 0.000740 0.009387 2 6 0 0.010664 -0.005673 1.531169 3 6 0 1.449449 -0.002159 2.061893 4 6 0 2.285506 1.148208 1.483530 5 6 0 2.298346 1.134313 -0.056417 6 6 0 0.844951 1.157115 -0.565592 7 1 0 0.816655 1.096595 -1.656904 8 1 0 0.368123 2.101968 -0.289012 9 1 0 2.724791 0.163980 -0.358813 10 6 0 3.220550 2.213705 -0.703004 11 6 0 4.659349 2.060911 -0.172763 12 1 0 4.745786 2.330496 0.882920 13 1 0 5.022731 1.034205 -0.288847 14 1 0 5.342015 2.715417 -0.722749 15 6 0 3.268105 2.008314 -2.229495 16 1 0 3.554420 0.983020 -2.486984 17 1 0 2.309127 2.218876 -2.709589 18 1 0 4.002950 2.679169 -2.684229 19 6 0 2.742576 3.647932 -0.415971 20 1 0 2.712787 3.865121 0.654974 21 1 0 3.423105 4.372869 -0.873272 22 1 0 1.747107 3.840115 -0.824091 23 1 0 1.877252 2.098105 1.842059 24 1 0 3.301291 1.071600 1.880352 25 1 0 1.922122 -0.960621 1.810731 26 1 0 1.435453 0.056921 3.157266 27 8 0 -0.715465 1.150921 1.959669 28 1 0 -0.817497 1.121657 2.915074 29 1 0 -0.505886 -0.911880 1.884549 30 1 0 0.427344 -0.955210 -0.333750 31 1 0 -1.015330 0.052863 -0.354957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521803 0.000000 3 C 2.503893 1.533552 0.000000 4 C 2.939978 2.551199 1.535200 0.000000 5 C 2.549799 3.008901 2.549398 1.540063 0.000000 6 C 1.534950 2.538606 2.934793 2.504831 1.540174 7 H 2.149313 3.468203 3.929013 3.467349 2.181374 8 H 2.151433 2.807667 3.335172 2.779914 2.171685 9 H 2.739232 3.311692 2.741152 2.134456 1.102200 10 C 3.959564 4.496726 3.961251 2.605863 1.560007 11 C 5.083737 5.365112 4.421923 3.035040 2.538987 12 H 5.344907 5.319709 4.206792 2.794910 2.881522 13 H 5.121625 5.432736 4.400951 3.262931 2.736114 14 H 6.023210 6.395920 5.503773 4.082409 3.493968 15 C 4.429840 5.367463 5.075975 3.935967 2.535070 16 H 4.440934 5.448053 5.108205 4.171620 2.740122 17 H 4.192190 5.311834 5.332830 4.327716 2.866307 18 H 5.507327 6.396586 6.019598 4.760638 3.492514 19 C 4.573927 4.960195 4.597299 3.172639 2.577771 20 H 4.756731 4.801275 4.304800 2.872401 2.852219 21 H 5.613155 6.049605 5.625956 4.152961 3.524284 22 H 4.293546 4.832451 4.814621 3.586273 2.866104 23 H 3.350280 2.829609 2.154635 1.094311 2.170351 24 H 3.929985 3.480040 2.148310 1.093233 2.181950 25 H 2.793726 2.154937 1.097793 2.164779 2.831348 26 H 3.453844 2.162899 1.097054 2.171380 3.497587 27 O 2.379197 1.431288 2.454974 3.038509 3.626008 28 H 3.223829 1.967719 2.670192 3.417404 4.305624 29 H 2.149599 1.101322 2.163880 3.492370 3.977181 30 H 1.096057 2.133815 2.773465 3.343597 2.818452 31 H 1.094406 2.147921 3.452438 3.933870 3.498444 6 7 8 9 10 6 C 0.000000 7 H 1.093355 0.000000 8 H 1.093896 1.755871 0.000000 9 H 2.136088 2.489136 3.051976 0.000000 10 C 2.603601 2.817192 2.884478 2.136730 0.000000 11 C 3.939644 4.230706 4.292996 2.715783 1.540988 12 H 4.323370 4.838521 4.537575 3.212493 2.203438 13 H 4.188740 4.423409 4.775509 2.458193 2.193308 14 H 4.761994 4.896132 5.030313 3.673165 2.180073 15 C 3.060194 2.677442 3.490578 2.682575 1.540980 16 H 3.326151 2.863091 4.029344 2.426566 2.192861 17 H 2.804973 2.143626 3.104892 3.149845 2.203883 18 H 4.096124 3.703027 4.391149 3.656149 2.180380 19 C 3.134891 3.429053 2.836221 3.484467 1.538784 20 H 3.508831 4.074903 3.081764 3.837493 2.197523 21 H 4.133112 4.259299 3.851137 4.297331 2.175318 22 H 2.842393 3.014336 2.282337 3.832274 2.197933 23 H 2.783504 3.790861 2.611312 3.050082 2.880132 24 H 3.467501 4.322756 3.790947 2.483946 2.825713 25 H 3.360359 4.180752 4.025331 2.572144 4.252191 26 H 3.926676 4.963876 4.147077 3.746553 4.768645 27 O 2.968481 3.928097 2.671184 4.264361 4.869451 28 H 3.857464 4.855313 3.554276 4.917651 5.530722 29 H 3.479754 4.280768 3.817269 4.077674 5.509178 30 H 2.165656 2.472288 3.058080 2.555676 4.240327 31 H 2.173564 2.478025 2.473282 3.741773 4.767919 11 12 13 14 15 11 C 0.000000 12 H 1.092984 0.000000 13 H 1.095284 1.769210 0.000000 14 H 1.094027 1.755513 1.765414 0.000000 15 C 2.483641 3.460414 2.791723 2.659206 0.000000 16 H 2.781786 3.819855 2.643930 3.051101 1.095219 17 H 3.461789 4.342336 3.824537 3.659576 1.092916 18 H 2.668438 3.660318 3.079564 2.375250 1.093996 19 C 2.500361 2.726831 3.470855 2.778629 2.500679 20 H 2.780185 2.557366 3.773688 3.183203 3.475093 21 H 2.713699 3.000830 3.747937 2.540083 2.730290 22 H 3.474327 3.766286 4.346185 3.768100 2.764794 23 H 3.435252 3.033553 3.945463 4.354756 4.303497 24 H 2.652987 2.160152 2.769508 3.693619 4.215374 25 H 4.533907 4.434565 4.242798 5.623828 5.191307 26 H 5.049611 4.615204 5.069451 6.114192 6.015292 27 O 5.853543 5.689996 6.164117 6.807061 5.844061 28 H 6.357105 6.044921 6.661908 7.328944 6.629095 29 H 6.304734 6.252705 6.251120 7.358888 6.300468 30 H 5.199305 5.561034 5.007731 6.146447 4.521753 31 H 6.022244 6.317469 6.117645 6.902195 5.068086 16 17 18 19 20 16 H 0.000000 17 H 1.768515 0.000000 18 H 1.765504 1.755434 0.000000 19 C 3.471303 2.736926 2.769845 0.000000 20 H 4.345890 3.767406 3.771112 1.093153 0.000000 21 H 3.756646 3.041824 2.546450 1.094429 1.760084 22 H 3.767570 2.549389 3.145908 1.092911 1.766578 23 H 4.774612 4.573686 5.034234 2.872186 2.286840 24 H 4.375562 4.834065 4.889990 3.496105 3.106710 25 H 4.991242 5.540060 6.146754 5.183639 5.024810 26 H 6.099610 6.313267 6.898644 5.231822 4.732382 27 O 6.167077 5.664861 6.794466 4.882293 4.563115 28 H 6.950908 6.528132 7.550811 5.491088 5.009746 29 H 6.259955 6.231535 7.355200 6.052833 5.889945 30 H 4.262835 4.388683 5.614127 5.153250 5.425534 31 H 5.127704 4.613883 6.124224 5.200971 5.426981 21 22 23 24 25 21 H 0.000000 22 H 1.759321 0.000000 23 H 3.864872 3.187460 0.000000 24 H 4.300658 4.170633 1.755866 0.000000 25 H 6.156536 5.479050 3.059215 2.457006 0.000000 26 H 6.230843 5.500990 2.468073 2.478192 1.756528 27 O 5.961062 4.587521 2.762819 4.018322 3.381960 28 H 6.550164 5.286641 3.060471 4.247067 3.613996 29 H 7.139405 5.915587 3.839421 4.292879 2.429619 30 H 6.136293 4.997735 4.019840 4.155693 2.614037 31 H 6.215368 4.711096 4.168564 4.966654 3.787609 26 27 28 29 30 26 H 0.000000 27 O 2.693978 0.000000 28 H 2.503618 0.961283 0.000000 29 H 2.515388 2.074780 2.300947 0.000000 30 H 3.771986 3.316861 4.051897 2.406999 0.000000 31 H 4.282763 2.579369 3.445949 2.491115 1.760105 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 -1.803712 1.257943 -0.620130 2 6 0 -2.597779 0.013504 -0.250380 3 6 0 -1.809397 -1.245925 -0.629951 4 6 0 -0.394906 -1.254901 -0.033314 5 6 0 0.405800 -0.000193 -0.428747 6 6 0 -0.393121 1.249861 -0.014952 7 1 0 0.124778 2.160634 -0.327520 8 1 0 -0.478969 1.293263 1.074707 9 1 0 0.456804 0.006520 -1.529746 10 6 0 1.888440 -0.002385 0.056430 11 6 0 2.609391 -1.260902 -0.464154 12 1 0 2.243375 -2.176495 0.007369 13 1 0 2.492995 -1.370550 -1.547702 14 1 0 3.681275 -1.203569 -0.252791 15 6 0 2.624867 1.222048 -0.520684 16 1 0 2.525424 1.272442 -1.610215 17 1 0 2.257010 2.164318 -0.106833 18 1 0 3.693018 1.171364 -0.289793 19 6 0 2.008260 0.031462 1.590169 20 1 0 1.525893 -0.829861 2.059665 21 1 0 3.061083 0.013826 1.888548 22 1 0 1.568258 0.935721 2.018151 23 1 0 -0.470399 -1.317972 1.056567 24 1 0 0.115986 -2.161932 -0.367143 25 1 0 -1.745667 -1.307731 -1.724149 26 1 0 -2.361227 -2.135785 -0.302599 27 8 0 -2.854531 0.074551 1.156367 28 1 0 -3.437114 -0.649858 1.401100 29 1 0 -3.554306 0.022950 -0.796161 30 1 0 -1.736036 1.306265 -1.713027 31 1 0 -2.352997 2.146963 -0.295087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9706392 0.6662735 0.6211690 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 696.1035975259 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= 3.57D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010867 -0.000163 -0.001599 Ang= 1.26 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488141796 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0047 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 -0.001246076 0.000681300 -0.001930638 2 6 0.002876873 -0.005149411 0.000579090 3 6 -0.000455541 0.000929083 0.001356277 4 6 0.000977384 0.000435287 0.001560869 5 6 -0.001279897 -0.002898821 0.000752725 6 6 -0.001013120 0.000337483 -0.001646561 7 1 0.000129514 -0.000042764 0.000996553 8 1 0.000290063 -0.000585356 0.000018759 9 1 0.000100803 0.000904464 -0.000009321 10 6 0.001906423 0.001838225 -0.001360974 11 6 0.002027122 0.000153735 0.001234369 12 1 -0.000661885 -0.000609800 -0.000761802 13 1 -0.000467403 0.000480787 -0.000060186 14 1 -0.000658738 -0.000276041 -0.000274107 15 6 -0.000448862 0.000148688 -0.002522126 16 1 -0.000108292 0.000523160 0.000502302 17 1 0.000552869 -0.000517481 0.000947228 18 1 0.000041579 -0.000242566 0.000698236 19 6 -0.000829059 0.001989437 0.000492959 20 1 0.000038191 -0.000563989 -0.000500365 21 1 0.000058389 -0.000611480 0.000059428 22 1 0.000492832 -0.000647059 0.000276242 23 1 -0.000092782 -0.000444736 -0.000316796 24 1 -0.000815296 0.000151226 -0.000473177 25 1 -0.001423472 0.000383765 0.000098432 26 1 0.000270958 -0.000167392 -0.000465332 27 8 -0.001878169 0.001636334 -0.001311910 28 1 0.000447968 -0.000179274 0.001862196 29 1 0.000613085 0.001880156 -0.000300294 30 1 -0.000120319 0.000180455 0.000105777 31 1 0.000674858 0.000282585 0.000392150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149411 RMS 0.001120934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825006 RMS 0.000492501 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 Update second derivatives using D2CorX and points 1 2 DE= -6.83D-03 DEPred=-6.86D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2636D-01 Trust test= 9.95D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00461 Eigenvalues --- 0.00467 0.00568 0.01559 0.01786 0.01886 Eigenvalues --- 0.03341 0.03610 0.03811 0.04268 0.04387 Eigenvalues --- 0.04501 0.04713 0.04717 0.04813 0.04928 Eigenvalues --- 0.05207 0.05229 0.05232 0.05294 0.05403 Eigenvalues --- 0.05446 0.05451 0.05464 0.05896 0.06212 Eigenvalues --- 0.06366 0.07590 0.08173 0.08180 0.08215 Eigenvalues --- 0.08281 0.08309 0.09119 0.12140 0.13371 Eigenvalues --- 0.14307 0.14445 0.15448 0.15760 0.15892 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16129 0.18009 Eigenvalues --- 0.20612 0.26463 0.26942 0.27123 0.27546 Eigenvalues --- 0.27851 0.27893 0.28263 0.28657 0.28748 Eigenvalues --- 0.28814 0.31022 0.31873 0.31910 0.31923 Eigenvalues --- 0.31934 0.32002 0.32117 0.32171 0.32173 Eigenvalues --- 0.32182 0.32183 0.32185 0.32186 0.32187 Eigenvalues --- 0.32282 0.32305 0.32320 0.32332 0.32604 Eigenvalues --- 0.43621 0.59045 RFO step: Lambda=-3.02616620D-04 EMin= 2.29994715D-03 Quartic linear search produced a step of 0.04932. Iteration 1 RMS(Cart)= 0.01678871 RMS(Int)= 0.00012333 Iteration 2 RMS(Cart)= 0.00015038 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87579 0.00148 -0.00114 0.00747 0.00631 2.88210 R2 2.90064 -0.00014 -0.00015 0.00005 -0.00012 2.90051 R3 2.07125 -0.00024 -0.00187 0.00041 -0.00146 2.06979 R4 2.06813 -0.00075 -0.00207 -0.00117 -0.00323 2.06490 R5 2.89799 -0.00113 -0.00008 -0.00367 -0.00378 2.89421 R6 2.70474 0.00207 0.00199 0.00370 0.00569 2.71043 R7 2.08120 -0.00193 -0.00164 -0.00535 -0.00699 2.07421 R8 2.90111 0.00005 -0.00017 -0.00016 -0.00031 2.90080 R9 2.07453 -0.00097 -0.00172 -0.00210 -0.00382 2.07071 R10 2.07313 -0.00048 -0.00182 -0.00041 -0.00223 2.07090 R11 2.91030 0.00112 -0.00033 0.00296 0.00265 2.91294 R12 2.06795 -0.00045 -0.00183 -0.00032 -0.00215 2.06580 R13 2.06591 -0.00094 -0.00195 -0.00183 -0.00378 2.06214 R14 2.91051 0.00082 -0.00032 0.00290 0.00261 2.91312 R15 2.08286 -0.00075 -0.00136 -0.00162 -0.00298 2.07988 R16 2.94799 0.00283 -0.00005 0.01109 0.01104 2.95903 R17 2.06614 -0.00100 -0.00193 -0.00203 -0.00395 2.06219 R18 2.06716 -0.00063 -0.00188 -0.00085 -0.00273 2.06443 R19 2.91204 0.00029 -0.00061 0.00149 0.00088 2.91292 R20 2.91203 0.00039 -0.00063 0.00187 0.00124 2.91327 R21 2.90788 0.00029 -0.00039 0.00132 0.00093 2.90881 R22 2.06544 -0.00094 -0.00183 -0.00189 -0.00372 2.06172 R23 2.06979 -0.00060 -0.00174 -0.00085 -0.00259 2.06720 R24 2.06741 -0.00044 -0.00186 -0.00025 -0.00211 2.06531 R25 2.06966 -0.00063 -0.00174 -0.00096 -0.00271 2.06696 R26 2.06531 -0.00100 -0.00182 -0.00209 -0.00391 2.06140 R27 2.06735 -0.00041 -0.00186 -0.00017 -0.00203 2.06533 R28 2.06576 -0.00061 -0.00182 -0.00081 -0.00263 2.06313 R29 2.06817 -0.00039 -0.00182 -0.00013 -0.00195 2.06622 R30 2.06530 -0.00066 -0.00184 -0.00099 -0.00283 2.06247 R31 1.81656 0.00181 0.00178 0.00211 0.00389 1.82045 A1 1.95996 -0.00016 0.00053 0.00449 0.00489 1.96486 A2 1.88656 -0.00009 -0.00089 -0.00079 -0.00164 1.88491 A3 1.90734 0.00012 -0.00037 -0.00150 -0.00184 1.90549 A4 1.91412 0.00005 0.00037 -0.00148 -0.00109 1.91303 A5 1.92668 0.00002 0.00022 -0.00168 -0.00140 1.92528 A6 1.86641 0.00007 0.00010 0.00081 0.00089 1.86729 A7 1.92110 0.00066 -0.00038 0.01120 0.01072 1.93182 A8 1.87290 -0.00039 -0.00202 -0.00065 -0.00262 1.87028 A9 1.90262 0.00023 -0.00099 0.00388 0.00290 1.90553 A10 1.95036 -0.00019 0.00159 -0.00396 -0.00238 1.94798 A11 1.90804 -0.00014 -0.00054 -0.00037 -0.00097 1.90707 A12 1.90806 -0.00016 0.00236 -0.01003 -0.00772 1.90033 A13 1.96306 0.00005 0.00034 0.00235 0.00259 1.96564 A14 1.89946 -0.00088 -0.00010 -0.01188 -0.01196 1.88750 A15 1.91102 0.00031 -0.00012 0.00403 0.00393 1.91495 A16 1.91086 0.00054 0.00032 0.00389 0.00423 1.91509 A17 1.92064 -0.00001 -0.00004 0.00190 0.00187 1.92251 A18 1.85558 -0.00002 -0.00042 -0.00062 -0.00105 1.85452 A19 1.95464 0.00014 -0.00026 0.00085 0.00054 1.95518 A20 1.90058 -0.00015 -0.00011 -0.00175 -0.00184 1.89874 A21 1.89310 0.00014 0.00099 0.00148 0.00248 1.89559 A22 1.91617 -0.00008 -0.00015 -0.00217 -0.00232 1.91385 A23 1.93325 -0.00016 -0.00022 -0.00003 -0.00024 1.93302 A24 1.86350 0.00011 -0.00023 0.00167 0.00143 1.86493 A25 1.89924 -0.00007 0.00025 -0.00122 -0.00099 1.89825 A26 1.86033 0.00025 0.00020 0.00415 0.00433 1.86466 A27 1.99669 -0.00025 0.00003 -0.00326 -0.00321 1.99347 A28 1.86235 0.00008 0.00010 0.00391 0.00401 1.86636 A29 1.99388 0.00020 -0.00002 -0.00057 -0.00061 1.99328 A30 1.84076 -0.00019 -0.00055 -0.00204 -0.00259 1.83817 A31 1.95524 -0.00014 -0.00013 0.00144 0.00125 1.95648 A32 1.89463 0.00006 0.00087 -0.00020 0.00071 1.89534 A33 1.89696 0.00001 -0.00006 -0.00160 -0.00165 1.89530 A34 1.93219 0.00016 -0.00028 0.00042 0.00015 1.93234 A35 1.91829 -0.00014 -0.00010 -0.00177 -0.00185 1.91643 A36 1.86387 0.00006 -0.00029 0.00170 0.00139 1.86526 A37 1.91849 0.00000 -0.00061 -0.00038 -0.00100 1.91749 A38 1.91410 0.00016 -0.00070 0.00189 0.00119 1.91529 A39 1.96488 -0.00033 -0.00012 -0.00349 -0.00361 1.96127 A40 1.87426 -0.00014 0.00065 -0.00022 0.00042 1.87468 A41 1.89468 0.00017 0.00043 0.00072 0.00113 1.89582 A42 1.89504 0.00014 0.00043 0.00164 0.00206 1.89710 A43 1.96247 -0.00047 0.00004 -0.00278 -0.00275 1.95972 A44 1.94577 -0.00029 0.00005 -0.00302 -0.00297 1.94280 A45 1.92870 -0.00056 -0.00097 -0.00228 -0.00325 1.92546 A46 1.88319 0.00029 -0.00024 0.00071 0.00045 1.88364 A47 1.86362 0.00076 0.00096 0.00643 0.00739 1.87101 A48 1.87601 0.00037 0.00022 0.00156 0.00177 1.87778 A49 1.94522 -0.00036 -0.00001 -0.00349 -0.00351 1.94171 A50 1.96318 -0.00047 0.00000 -0.00266 -0.00266 1.96052 A51 1.92917 -0.00053 -0.00091 -0.00216 -0.00307 1.92610 A52 1.88228 0.00034 -0.00016 0.00117 0.00099 1.88327 A53 1.87626 0.00038 0.00024 0.00144 0.00167 1.87794 A54 1.86362 0.00074 0.00091 0.00633 0.00724 1.87086 A55 1.95669 -0.00043 0.00004 -0.00336 -0.00333 1.95336 A56 1.92441 -0.00041 -0.00069 -0.00155 -0.00224 1.92217 A57 1.95753 -0.00050 0.00005 -0.00347 -0.00343 1.95410 A58 1.86993 0.00047 0.00032 0.00322 0.00353 1.87347 A59 1.88187 0.00040 -0.00006 0.00142 0.00135 1.88322 A60 1.86906 0.00057 0.00039 0.00443 0.00483 1.87389 A61 1.90371 -0.00078 0.00140 -0.00606 -0.00466 1.89905 D1 -0.94449 0.00027 0.00004 0.02549 0.02558 -0.91892 D2 1.18142 0.00019 0.00048 0.02691 0.02741 1.20883 D3 -3.03716 -0.00010 0.00159 0.01674 0.01834 -3.01882 D4 1.16931 0.00017 0.00024 0.02593 0.02618 1.19549 D5 -2.98795 0.00008 0.00068 0.02735 0.02801 -2.95994 D6 -0.92335 -0.00020 0.00179 0.01717 0.01895 -0.90440 D7 -3.08861 0.00026 -0.00034 0.02565 0.02535 -3.06326 D8 -0.96269 0.00018 0.00010 0.02708 0.02718 -0.93551 D9 1.10191 -0.00011 0.00121 0.01690 0.01812 1.12003 D10 0.99076 -0.00035 -0.00016 -0.01599 -0.01615 0.97461 D11 3.12978 -0.00020 0.00001 -0.01465 -0.01464 3.11513 D12 -1.13232 -0.00008 0.00010 -0.01360 -0.01350 -1.14582 D13 -1.10714 -0.00016 0.00037 -0.01691 -0.01653 -1.12366 D14 1.03187 -0.00001 0.00053 -0.01557 -0.01502 1.01685 D15 3.05296 0.00010 0.00062 -0.01452 -0.01387 3.03909 D16 3.12394 -0.00028 -0.00011 -0.01600 -0.01612 3.10783 D17 -1.02023 -0.00014 0.00006 -0.01466 -0.01461 -1.03484 D18 1.00085 -0.00002 0.00015 -0.01361 -0.01346 0.98739 D19 0.93878 -0.00046 0.00007 -0.02115 -0.02111 0.91767 D20 -1.18175 -0.00057 -0.00047 -0.01936 -0.01984 -1.20159 D21 3.07992 -0.00022 0.00016 -0.01421 -0.01407 3.06586 D22 -1.14042 -0.00029 0.00182 -0.02521 -0.02338 -1.16381 D23 3.02223 -0.00040 0.00127 -0.02341 -0.02211 3.00011 D24 1.00072 -0.00005 0.00191 -0.01826 -0.01634 0.98438 D25 3.02816 0.00013 -0.00174 -0.00976 -0.01151 3.01665 D26 0.90763 0.00003 -0.00229 -0.00796 -0.01024 0.89739 D27 -1.11388 0.00037 -0.00165 -0.00281 -0.00447 -1.11835 D28 3.03418 0.00012 0.00038 0.01397 0.01440 3.04858 D29 -1.14149 0.00057 -0.00041 0.02499 0.02448 -1.11701 D30 0.97310 0.00016 0.00135 0.01514 0.01655 0.98965 D31 -0.97417 0.00036 0.00002 0.00472 0.00475 -0.96941 D32 1.14835 0.00026 -0.00042 0.00134 0.00093 1.14928 D33 -3.11307 0.00038 -0.00022 0.00318 0.00298 -3.11009 D34 1.13986 -0.00034 0.00032 -0.00609 -0.00577 1.13409 D35 -3.02081 -0.00045 -0.00011 -0.00947 -0.00960 -3.03041 D36 -0.99904 -0.00033 0.00009 -0.00763 -0.00755 -1.00659 D37 -3.10988 -0.00006 -0.00003 -0.00347 -0.00348 -3.11337 D38 -0.98737 -0.00016 -0.00046 -0.00685 -0.00731 -0.99468 D39 1.03440 -0.00004 -0.00026 -0.00501 -0.00526 1.02914 D40 0.96596 -0.00005 -0.00029 0.00858 0.00829 0.97425 D41 -1.03649 -0.00024 -0.00062 0.00249 0.00187 -1.03462 D42 -3.06370 -0.00004 -0.00009 0.00411 0.00403 -3.05966 D43 -1.14757 0.00010 0.00012 0.01173 0.01185 -1.13572 D44 3.13316 -0.00010 -0.00021 0.00564 0.00544 3.13859 D45 1.10595 0.00011 0.00033 0.00726 0.00760 1.11355 D46 3.08186 0.00011 0.00064 0.01103 0.01167 3.09353 D47 1.07940 -0.00008 0.00031 0.00495 0.00526 1.08466 D48 -0.94780 0.00012 0.00085 0.00657 0.00742 -0.94038 D49 -0.97383 -0.00009 0.00045 -0.00339 -0.00290 -0.97673 D50 -3.09135 -0.00018 -0.00038 -0.00443 -0.00478 -3.09613 D51 1.13697 -0.00027 0.00022 -0.00567 -0.00544 1.13153 D52 1.02732 0.00021 0.00085 0.00286 0.00372 1.03104 D53 -1.09020 0.00012 0.00002 0.00182 0.00184 -1.08836 D54 3.13812 0.00003 0.00061 0.00057 0.00118 3.13930 D55 3.05427 0.00015 0.00022 0.00256 0.00280 3.05707 D56 0.93676 0.00006 -0.00061 0.00153 0.00092 0.93768 D57 -1.11811 -0.00003 -0.00002 0.00028 0.00026 -1.11785 D58 0.98107 0.00014 0.00012 0.02242 0.02254 1.00360 D59 3.03786 0.00007 0.00011 0.02306 0.02317 3.06103 D60 -1.13344 0.00015 0.00009 0.02413 0.02422 -1.10922 D61 -3.09687 0.00000 0.00047 0.01727 0.01775 -3.07912 D62 -1.04008 -0.00007 0.00046 0.01791 0.01838 -1.02170 D63 1.07181 0.00000 0.00044 0.01898 0.01943 1.09123 D64 -1.05743 0.00009 0.00022 0.02043 0.02065 -1.03678 D65 0.99937 0.00002 0.00021 0.02107 0.02128 1.02065 D66 3.11125 0.00009 0.00019 0.02214 0.02233 3.13358 D67 -1.20233 0.00033 0.00036 0.02228 0.02263 -1.17970 D68 0.91520 0.00016 0.00011 0.01903 0.01914 0.93434 D69 3.00037 0.00006 -0.00023 0.01752 0.01729 3.01766 D70 2.99951 0.00022 0.00116 0.02035 0.02151 3.02103 D71 -1.16614 0.00005 0.00091 0.01710 0.01802 -1.14812 D72 0.91903 -0.00005 0.00057 0.01559 0.01617 0.93520 D73 0.95378 0.00004 0.00010 0.01816 0.01826 0.97204 D74 3.07132 -0.00014 -0.00015 0.01492 0.01476 3.08608 D75 -1.12670 -0.00024 -0.00049 0.01340 0.01291 -1.11378 D76 -0.93722 -0.00011 -0.00017 -0.01641 -0.01658 -0.95380 D77 1.17924 -0.00026 -0.00039 -0.01930 -0.01969 1.15955 D78 -3.02267 0.00001 0.00014 -0.01451 -0.01437 -3.03704 D79 1.14693 -0.00009 -0.00092 -0.01593 -0.01686 1.13007 D80 -3.01979 -0.00025 -0.00114 -0.01883 -0.01997 -3.03977 D81 -0.93852 0.00002 -0.00061 -0.01404 -0.01465 -0.95317 D82 -3.09076 0.00011 0.00014 -0.01435 -0.01421 -3.10497 D83 -0.97430 -0.00005 -0.00008 -0.01724 -0.01732 -0.99162 D84 1.10698 0.00022 0.00045 -0.01245 -0.01200 1.09497 D85 1.04518 -0.00012 0.00003 0.00070 0.00074 1.04592 D86 3.12696 -0.00008 -0.00001 0.00153 0.00152 3.12848 D87 -1.07501 0.00004 0.00005 0.00382 0.00387 -1.07114 D88 -1.08286 -0.00002 0.00059 0.00297 0.00356 -1.07930 D89 0.99891 0.00001 0.00054 0.00380 0.00435 1.00326 D90 3.08013 0.00013 0.00061 0.00609 0.00669 3.08682 D91 -3.11526 -0.00003 -0.00063 0.00195 0.00132 -3.11393 D92 -1.03348 0.00001 -0.00067 0.00278 0.00211 -1.03137 D93 1.04774 0.00012 -0.00061 0.00507 0.00445 1.05219 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.070144 0.001800 NO RMS Displacement 0.016771 0.001200 NO Predicted change in Energy=-1.717616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014138 -0.001331 0.005301 2 6 0 0.013041 -0.013817 1.530389 3 6 0 1.445085 0.015076 2.072667 4 6 0 2.275655 1.164850 1.485719 5 6 0 2.299477 1.132721 -0.055224 6 6 0 0.847936 1.149783 -0.574001 7 1 0 0.826362 1.081405 -1.662906 8 1 0 0.370244 2.095039 -0.306145 9 1 0 2.732920 0.164097 -0.347235 10 6 0 3.226610 2.213851 -0.705967 11 6 0 4.667961 2.050220 -0.184612 12 1 0 4.754572 2.293378 0.875427 13 1 0 5.028108 1.026992 -0.325835 14 1 0 5.345063 2.716243 -0.725356 15 6 0 3.263690 2.016137 -2.234421 16 1 0 3.559057 0.995769 -2.495148 17 1 0 2.298357 2.215562 -2.701657 18 1 0 3.988918 2.696241 -2.688277 19 6 0 2.754966 3.647898 -0.405243 20 1 0 2.735937 3.854317 0.666657 21 1 0 3.433980 4.371473 -0.864479 22 1 0 1.756617 3.840834 -0.801797 23 1 0 1.854028 2.113858 1.827242 24 1 0 3.287685 1.104775 1.889427 25 1 0 1.919723 -0.943335 1.834154 26 1 0 1.425045 0.083755 3.166204 27 8 0 -0.738562 1.128853 1.962372 28 1 0 -0.825921 1.098718 2.921271 29 1 0 -0.489542 -0.923615 1.883175 30 1 0 0.418661 -0.958570 -0.340674 31 1 0 -1.016101 0.058417 -0.353895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525139 0.000000 3 C 2.514335 1.531552 0.000000 4 C 2.943819 2.551602 1.535036 0.000000 5 C 2.551962 3.009404 2.550890 1.541463 0.000000 6 C 1.534885 2.545481 2.940918 2.506204 1.541555 7 H 2.148241 3.472483 3.933750 3.467168 2.181133 8 H 2.149087 2.819171 3.337705 2.776080 2.170474 9 H 2.746529 3.309813 2.745296 2.137829 1.100625 10 C 3.966473 4.504533 3.966012 2.609254 1.565849 11 C 5.089498 5.373059 4.429905 3.049101 2.543278 12 H 5.338025 5.313590 4.192463 2.791247 2.870666 13 H 5.129034 5.447912 4.428864 3.297988 2.744054 14 H 6.028087 6.400944 5.507728 4.088636 3.497458 15 C 4.432394 5.372265 5.085527 3.942124 2.541462 16 H 4.451169 5.458795 5.127921 4.186050 2.749277 17 H 4.178503 5.301228 5.325822 4.317248 2.859397 18 H 5.507370 6.399153 6.027132 4.764732 3.497394 19 C 4.582309 4.967191 4.588379 3.157690 2.579941 20 H 4.765669 4.808603 4.287533 2.848852 2.849332 21 H 5.619008 6.055492 5.617893 4.140964 3.525833 22 H 4.295331 4.830889 4.795417 3.558514 2.861109 23 H 3.343454 2.829198 2.152291 1.093172 2.169040 24 H 3.935671 3.479002 2.148534 1.091235 2.181515 25 H 2.804163 2.142828 1.095774 2.166226 2.832662 26 H 3.462543 2.163138 1.095874 2.171712 3.498937 27 O 2.382016 1.434298 2.453768 3.051884 3.646970 28 H 3.227799 1.968793 2.655536 3.418327 4.316109 29 H 2.151909 1.097624 2.158663 3.487975 3.970458 30 H 1.095283 2.134938 2.797454 3.360513 2.827092 31 H 1.092696 2.148226 3.456518 3.929889 3.498055 6 7 8 9 10 6 C 0.000000 7 H 1.091263 0.000000 8 H 1.092449 1.753937 0.000000 9 H 2.139197 2.491467 3.051632 0.000000 10 C 2.609166 2.821233 2.886659 2.138670 0.000000 11 C 3.943983 4.228692 4.299669 2.707081 1.541453 12 H 4.320932 4.831443 4.545083 3.180537 2.200408 13 H 4.189332 4.409692 4.778787 2.452128 2.190554 14 H 4.764542 4.895953 5.030950 3.671474 2.177296 15 C 3.056703 2.672250 3.478003 2.696894 1.541635 16 H 3.326365 2.857898 4.021027 2.446981 2.189843 17 H 2.786849 2.128869 3.077437 3.152881 2.201008 18 H 4.089922 3.696057 4.373876 3.670117 2.177927 19 C 3.147352 3.447914 2.847471 3.484353 1.539277 20 H 3.523959 4.094189 3.104498 3.826971 2.194535 21 H 4.141412 4.273371 3.857508 4.296631 2.173352 22 H 2.849447 3.036664 2.283747 3.831212 2.194798 23 H 2.776262 3.781956 2.598713 3.049978 2.882902 24 H 3.467403 4.321774 3.783203 2.489035 2.823092 25 H 3.365870 4.186220 4.026597 2.578013 4.257698 26 H 3.931743 4.967296 4.149106 3.749832 4.772489 27 O 2.991756 3.948909 2.703541 4.279745 4.901004 28 H 3.875736 4.872886 3.583250 4.921584 5.551881 29 H 3.482174 4.280934 3.826829 4.067198 5.509730 30 H 2.164225 2.464958 3.054188 2.572201 4.252325 31 H 2.171211 2.480864 2.464155 3.750516 4.771839 11 12 13 14 15 11 C 0.000000 12 H 1.091013 0.000000 13 H 1.093913 1.766801 0.000000 14 H 1.092913 1.757840 1.764553 0.000000 15 C 2.484925 3.459876 2.781057 2.664496 0.000000 16 H 2.771301 3.804447 2.620116 3.046640 1.093787 17 H 3.460907 4.339882 3.809038 3.665906 1.090848 18 H 2.673346 3.667221 3.073669 2.385915 1.092923 19 C 2.502160 2.733727 3.470249 2.771111 2.503465 20 H 2.777075 2.560274 3.772645 3.168667 3.474721 21 H 2.715353 3.014915 3.743919 2.532070 2.730082 22 H 3.473204 3.767683 4.341302 3.761316 2.766443 23 H 3.459744 3.057995 3.986452 4.366457 4.300442 24 H 2.664708 2.143065 2.818245 3.696854 4.223420 25 H 4.537577 4.408155 4.267294 5.628194 5.207497 26 H 5.060776 4.606065 5.105496 6.118887 6.023410 27 O 5.889732 5.719447 6.204897 6.837703 5.866717 28 H 6.382367 6.062556 6.694661 7.348151 6.644376 29 H 6.302322 6.234206 6.255321 7.354972 6.299483 30 H 5.209004 5.554654 5.018931 6.158057 4.530932 31 H 6.025321 6.309274 6.121387 6.904088 5.068102 16 17 18 19 20 16 H 0.000000 17 H 1.766325 0.000000 18 H 1.764563 1.757619 0.000000 19 C 3.471030 2.744739 2.764151 0.000000 20 H 4.341179 3.771277 3.763865 1.091761 0.000000 21 H 3.751013 3.051690 2.537832 1.093398 1.760424 22 H 3.769698 2.558214 3.138801 1.091412 1.765108 23 H 4.779153 4.551779 5.028601 2.854638 2.270224 24 H 4.394317 4.826041 4.896924 3.466522 3.059342 25 H 5.019004 5.540359 6.162829 5.176094 5.004670 26 H 6.118552 6.303893 6.904598 5.217954 4.709916 27 O 6.193281 5.670712 6.814272 4.914868 4.602084 28 H 6.969665 6.528842 7.563186 5.512419 5.036213 29 H 6.264575 6.216711 7.352423 6.054950 5.891711 30 H 4.280571 4.379796 5.622776 5.165466 5.435841 31 H 5.137671 4.599010 6.120267 5.206530 5.433983 21 22 23 24 25 21 H 0.000000 22 H 1.760413 0.000000 23 H 3.852069 3.147027 0.000000 24 H 4.275128 4.131934 1.754277 0.000000 25 H 6.150022 5.464715 3.057907 2.463560 0.000000 26 H 6.218259 5.474542 2.469447 2.478319 1.753275 27 O 5.992977 4.606668 2.776692 4.026979 3.372963 28 H 6.571878 5.296219 3.067497 4.241048 3.590315 29 H 7.140138 5.912214 3.836885 4.287405 2.409844 30 H 6.146208 5.003703 4.024916 4.178761 2.642592 31 H 6.218229 4.711184 4.149679 4.964870 3.796067 26 27 28 29 30 26 H 0.000000 27 O 2.687496 0.000000 28 H 2.481329 0.963342 0.000000 29 H 2.515273 2.069035 2.297961 0.000000 30 H 3.794396 3.316704 4.052370 2.402407 0.000000 31 H 4.283799 2.566701 3.441672 2.499226 1.758687 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 -1.802601 1.267680 -0.607521 2 6 0 -2.597730 0.013175 -0.261058 3 6 0 -1.807802 -1.246565 -0.628100 4 6 0 -0.393886 -1.251967 -0.030483 5 6 0 0.406960 0.003349 -0.429148 6 6 0 -0.389677 1.254133 -0.008076 7 1 0 0.128135 2.163679 -0.317028 8 1 0 -0.472814 1.290849 1.080586 9 1 0 0.459807 0.011979 -1.528469 10 6 0 1.895563 -0.003346 0.056549 11 6 0 2.620023 -1.248297 -0.492388 12 1 0 2.240693 -2.173591 -0.056212 13 1 0 2.517130 -1.321364 -1.578997 14 1 0 3.687687 -1.197448 -0.264429 15 6 0 2.628213 1.236614 -0.493324 16 1 0 2.540518 1.298646 -1.581824 17 1 0 2.242892 2.166260 -0.072330 18 1 0 3.692567 1.188417 -0.249790 19 6 0 2.011040 -0.004350 1.591488 20 1 0 1.531659 -0.878893 2.035684 21 1 0 3.062814 -0.022528 1.889747 22 1 0 1.561960 0.885955 2.035183 23 1 0 -0.472090 -1.307769 1.058459 24 1 0 0.118993 -2.157894 -0.357662 25 1 0 -1.747783 -1.305506 -1.720641 26 1 0 -2.358623 -2.136305 -0.302677 27 8 0 -2.882850 0.067371 1.143571 28 1 0 -3.456442 -0.671868 1.372795 29 1 0 -3.544538 0.021570 -0.816271 30 1 0 -1.738285 1.336978 -1.698716 31 1 0 -2.352100 2.147310 -0.263595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732674 0.6634048 0.6178160 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 695.4596195939 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= 3.53D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006163 0.000838 -0.000193 Ang= -0.71 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488314206 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0047 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 0.000486115 0.000175808 0.000098702 2 6 0.001224057 -0.001025570 0.000199997 3 6 -0.000321533 0.000441726 -0.000696890 4 6 -0.000057499 -0.000249067 0.000080955 5 6 -0.000623909 -0.000476238 0.000303523 6 6 0.000090177 -0.000166154 0.000311829 7 1 -0.000053929 -0.000193334 -0.000189193 8 1 -0.000052955 0.000432165 0.000116102 9 1 0.000085109 0.000002131 -0.000079329 10 6 0.000433448 0.000572910 -0.000375213 11 6 0.000096545 -0.000084785 0.000173048 12 1 -0.000034156 0.000035285 0.000194855 13 1 -0.000025389 -0.000250965 -0.000099696 14 1 0.000055516 0.000130925 -0.000171881 15 6 -0.000111995 0.000034511 -0.000081896 16 1 0.000094271 -0.000305606 0.000030762 17 1 -0.000186163 0.000089763 0.000023386 18 1 0.000251289 0.000130697 0.000067434 19 6 -0.000088514 0.000209406 0.000102236 20 1 0.000064493 -0.000042604 0.000156986 21 1 0.000123395 0.000071334 -0.000127966 22 1 -0.000275005 -0.000071590 -0.000118873 23 1 -0.000227752 0.000142683 -0.000011526 24 1 0.000262236 -0.000027823 0.000100192 25 1 0.000253397 -0.000465893 -0.000066994 26 1 -0.000152017 -0.000003891 0.000153122 27 8 -0.001466088 0.001259949 0.000145037 28 1 0.000498104 0.000120382 -0.000138724 29 1 -0.000166382 -0.000265841 -0.000255399 30 1 0.000100141 -0.000307626 -0.000105179 31 1 -0.000275009 0.000087312 0.000260593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466088 RMS 0.000346326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611682 RMS 0.000182998 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= -1.72D-04 DEPred=-1.72D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5128D-01 Trust test= 1.00D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00230 0.00243 0.00449 Eigenvalues --- 0.00478 0.00568 0.01430 0.01788 0.01906 Eigenvalues --- 0.03354 0.03605 0.03771 0.04290 0.04398 Eigenvalues --- 0.04541 0.04719 0.04737 0.04794 0.04943 Eigenvalues --- 0.05224 0.05256 0.05266 0.05298 0.05400 Eigenvalues --- 0.05458 0.05480 0.05488 0.05875 0.06197 Eigenvalues --- 0.06349 0.07682 0.08142 0.08184 0.08208 Eigenvalues --- 0.08319 0.08359 0.09226 0.12290 0.13292 Eigenvalues --- 0.14259 0.14401 0.15005 0.15666 0.15885 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.16093 0.18043 Eigenvalues --- 0.20583 0.25170 0.26944 0.27154 0.27556 Eigenvalues --- 0.27857 0.27874 0.28240 0.28597 0.28794 Eigenvalues --- 0.29429 0.31572 0.31873 0.31911 0.31923 Eigenvalues --- 0.31992 0.32055 0.32144 0.32171 0.32182 Eigenvalues --- 0.32183 0.32185 0.32185 0.32186 0.32261 Eigenvalues --- 0.32277 0.32313 0.32331 0.32355 0.34208 Eigenvalues --- 0.43113 0.59442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.39863718D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03173 -0.03173 Iteration 1 RMS(Cart)= 0.00542731 RMS(Int)= 0.00003299 Iteration 2 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88210 -0.00041 0.00020 -0.00098 -0.00078 2.88132 R2 2.90051 -0.00007 0.00000 0.00001 0.00000 2.90051 R3 2.06979 0.00034 -0.00005 0.00077 0.00072 2.07051 R4 2.06490 0.00018 -0.00010 0.00003 -0.00007 2.06482 R5 2.89421 -0.00042 -0.00012 -0.00216 -0.00228 2.89193 R6 2.71043 0.00161 0.00018 0.00458 0.00476 2.71519 R7 2.07421 0.00021 -0.00022 -0.00024 -0.00046 2.07375 R8 2.90080 -0.00019 -0.00001 -0.00104 -0.00105 2.89975 R9 2.07071 0.00053 -0.00012 0.00113 0.00101 2.07172 R10 2.07090 0.00016 -0.00007 0.00010 0.00003 2.07093 R11 2.91294 -0.00007 0.00008 0.00020 0.00028 2.91322 R12 2.06580 0.00021 -0.00007 0.00027 0.00020 2.06600 R13 2.06214 0.00028 -0.00012 0.00031 0.00019 2.06233 R14 2.91312 -0.00011 0.00008 0.00011 0.00019 2.91331 R15 2.07988 0.00005 -0.00009 -0.00028 -0.00038 2.07950 R16 2.95903 0.00069 0.00035 0.00389 0.00424 2.96327 R17 2.06219 0.00020 -0.00013 0.00003 -0.00009 2.06210 R18 2.06443 0.00043 -0.00009 0.00089 0.00080 2.06523 R19 2.91292 0.00013 0.00003 0.00054 0.00057 2.91349 R20 2.91327 -0.00003 0.00004 0.00000 0.00003 2.91330 R21 2.90881 0.00021 0.00003 0.00083 0.00086 2.90967 R22 2.06172 0.00019 -0.00012 0.00004 -0.00008 2.06163 R23 2.06720 0.00024 -0.00008 0.00033 0.00024 2.06744 R24 2.06531 0.00020 -0.00007 0.00025 0.00018 2.06549 R25 2.06696 0.00031 -0.00009 0.00052 0.00044 2.06739 R26 2.06140 0.00017 -0.00012 -0.00005 -0.00017 2.06123 R27 2.06533 0.00022 -0.00006 0.00031 0.00025 2.06557 R28 2.06313 0.00014 -0.00008 0.00000 -0.00008 2.06305 R29 2.06622 0.00018 -0.00006 0.00020 0.00013 2.06636 R30 2.06247 0.00028 -0.00009 0.00043 0.00034 2.06281 R31 1.82045 -0.00019 0.00012 0.00027 0.00039 1.82084 A1 1.96486 0.00000 0.00016 0.00031 0.00046 1.96532 A2 1.88491 0.00007 -0.00005 0.00089 0.00083 1.88575 A3 1.90549 -0.00026 -0.00006 -0.00389 -0.00395 1.90154 A4 1.91303 0.00001 -0.00003 0.00147 0.00144 1.91447 A5 1.92528 0.00014 -0.00004 0.00005 0.00001 1.92529 A6 1.86729 0.00005 0.00003 0.00123 0.00126 1.86855 A7 1.93182 0.00001 0.00034 -0.00024 0.00010 1.93192 A8 1.87028 -0.00027 -0.00008 -0.00314 -0.00322 1.86706 A9 1.90553 -0.00007 0.00009 -0.00076 -0.00067 1.90486 A10 1.94798 0.00018 -0.00008 0.00108 0.00100 1.94898 A11 1.90707 0.00003 -0.00003 0.00129 0.00126 1.90832 A12 1.90033 0.00011 -0.00025 0.00170 0.00145 1.90178 A13 1.96564 0.00010 0.00008 -0.00017 -0.00009 1.96555 A14 1.88750 0.00002 -0.00038 -0.00002 -0.00040 1.88711 A15 1.91495 -0.00015 0.00012 -0.00155 -0.00143 1.91352 A16 1.91509 0.00002 0.00013 0.00160 0.00174 1.91682 A17 1.92251 0.00000 0.00006 0.00018 0.00023 1.92274 A18 1.85452 0.00001 -0.00003 -0.00002 -0.00006 1.85447 A19 1.95518 -0.00004 0.00002 -0.00080 -0.00079 1.95439 A20 1.89874 -0.00001 -0.00006 -0.00120 -0.00126 1.89748 A21 1.89559 0.00001 0.00008 0.00123 0.00131 1.89689 A22 1.91385 -0.00005 -0.00007 -0.00115 -0.00122 1.91263 A23 1.93302 0.00005 -0.00001 0.00077 0.00076 1.93378 A24 1.86493 0.00004 0.00005 0.00124 0.00129 1.86622 A25 1.89825 -0.00011 -0.00003 -0.00013 -0.00017 1.89808 A26 1.86466 0.00004 0.00014 0.00083 0.00097 1.86563 A27 1.99347 0.00000 -0.00010 -0.00079 -0.00089 1.99259 A28 1.86636 0.00004 0.00013 0.00087 0.00099 1.86735 A29 1.99328 0.00010 -0.00002 0.00053 0.00051 1.99379 A30 1.83817 -0.00007 -0.00008 -0.00118 -0.00127 1.83691 A31 1.95648 -0.00002 0.00004 0.00044 0.00048 1.95697 A32 1.89534 -0.00011 0.00002 -0.00161 -0.00159 1.89375 A33 1.89530 0.00012 -0.00005 0.00118 0.00113 1.89644 A34 1.93234 0.00008 0.00000 0.00015 0.00016 1.93250 A35 1.91643 -0.00010 -0.00006 -0.00103 -0.00109 1.91535 A36 1.86526 0.00004 0.00004 0.00090 0.00095 1.86621 A37 1.91749 -0.00011 -0.00003 -0.00141 -0.00144 1.91605 A38 1.91529 0.00006 0.00004 -0.00006 -0.00002 1.91527 A39 1.96127 -0.00002 -0.00011 -0.00034 -0.00045 1.96082 A40 1.87468 -0.00005 0.00001 -0.00052 -0.00050 1.87417 A41 1.89582 0.00014 0.00004 0.00177 0.00180 1.89762 A42 1.89710 -0.00003 0.00007 0.00058 0.00064 1.89775 A43 1.95972 0.00000 -0.00009 -0.00016 -0.00024 1.95948 A44 1.94280 -0.00016 -0.00009 -0.00151 -0.00161 1.94119 A45 1.92546 -0.00010 -0.00010 -0.00112 -0.00122 1.92423 A46 1.88364 0.00009 0.00001 0.00065 0.00066 1.88431 A47 1.87101 0.00009 0.00023 0.00177 0.00201 1.87302 A48 1.87778 0.00010 0.00006 0.00055 0.00060 1.87838 A49 1.94171 -0.00010 -0.00011 -0.00109 -0.00120 1.94051 A50 1.96052 -0.00008 -0.00008 -0.00063 -0.00071 1.95980 A51 1.92610 -0.00019 -0.00010 -0.00177 -0.00187 1.92423 A52 1.88327 0.00012 0.00003 0.00111 0.00114 1.88441 A53 1.87794 0.00011 0.00005 0.00053 0.00058 1.87851 A54 1.87086 0.00016 0.00023 0.00206 0.00229 1.87316 A55 1.95336 -0.00008 -0.00011 -0.00086 -0.00097 1.95239 A56 1.92217 -0.00004 -0.00007 -0.00055 -0.00062 1.92155 A57 1.95410 -0.00014 -0.00011 -0.00136 -0.00147 1.95263 A58 1.87347 0.00007 0.00011 0.00103 0.00114 1.87461 A59 1.88322 0.00012 0.00004 0.00082 0.00086 1.88408 A60 1.87389 0.00009 0.00015 0.00112 0.00127 1.87515 A61 1.89905 -0.00028 -0.00015 -0.00221 -0.00236 1.89669 D1 -0.91892 -0.00003 0.00081 0.00006 0.00088 -0.91804 D2 1.20883 0.00002 0.00087 -0.00075 0.00012 1.20895 D3 -3.01882 -0.00003 0.00058 -0.00089 -0.00031 -3.01912 D4 1.19549 0.00002 0.00083 0.00271 0.00354 1.19904 D5 -2.95994 0.00008 0.00089 0.00189 0.00278 -2.95716 D6 -0.90440 0.00002 0.00060 0.00176 0.00236 -0.90205 D7 -3.06326 -0.00002 0.00080 0.00258 0.00339 -3.05987 D8 -0.93551 0.00003 0.00086 0.00176 0.00263 -0.93288 D9 1.12003 -0.00002 0.00057 0.00163 0.00220 1.12223 D10 0.97461 0.00009 -0.00051 -0.00216 -0.00268 0.97194 D11 3.11513 0.00010 -0.00046 -0.00280 -0.00327 3.11186 D12 -1.14582 0.00015 -0.00043 -0.00197 -0.00239 -1.14822 D13 -1.12366 0.00000 -0.00052 -0.00450 -0.00503 -1.12869 D14 1.01685 0.00001 -0.00048 -0.00514 -0.00562 1.01123 D15 3.03909 0.00006 -0.00044 -0.00431 -0.00475 3.03434 D16 3.10783 -0.00015 -0.00051 -0.00692 -0.00744 3.10039 D17 -1.03484 -0.00014 -0.00046 -0.00756 -0.00803 -1.04287 D18 0.98739 -0.00009 -0.00043 -0.00673 -0.00715 0.98024 D19 0.91767 0.00004 -0.00067 0.00263 0.00196 0.91964 D20 -1.20159 -0.00006 -0.00063 0.00074 0.00011 -1.20148 D21 3.06586 -0.00001 -0.00045 0.00160 0.00116 3.06701 D22 -1.16381 0.00025 -0.00074 0.00604 0.00530 -1.15851 D23 3.00011 0.00016 -0.00070 0.00414 0.00344 3.00356 D24 0.98438 0.00021 -0.00052 0.00501 0.00449 0.98887 D25 3.01665 -0.00002 -0.00037 0.00237 0.00200 3.01865 D26 0.89739 -0.00012 -0.00032 0.00047 0.00015 0.89753 D27 -1.11835 -0.00007 -0.00014 0.00134 0.00120 -1.11716 D28 3.04858 0.00024 0.00046 0.02011 0.02057 3.06915 D29 -1.11701 0.00018 0.00078 0.01842 0.01920 -1.09781 D30 0.98965 0.00040 0.00053 0.02184 0.02237 1.01202 D31 -0.96941 -0.00002 0.00015 -0.00291 -0.00276 -0.97217 D32 1.14928 -0.00011 0.00003 -0.00569 -0.00566 1.14362 D33 -3.11009 -0.00006 0.00009 -0.00420 -0.00411 -3.11420 D34 1.13409 0.00008 -0.00018 -0.00193 -0.00211 1.13197 D35 -3.03041 -0.00001 -0.00030 -0.00471 -0.00501 -3.03542 D36 -1.00659 0.00004 -0.00024 -0.00322 -0.00346 -1.01006 D37 -3.11337 0.00010 -0.00011 -0.00091 -0.00102 -3.11438 D38 -0.99468 0.00001 -0.00023 -0.00369 -0.00392 -0.99860 D39 1.02914 0.00006 -0.00017 -0.00220 -0.00237 1.02677 D40 0.97425 -0.00002 0.00026 0.00043 0.00070 0.97495 D41 -1.03462 -0.00003 0.00006 -0.00094 -0.00088 -1.03550 D42 -3.05966 0.00003 0.00013 0.00042 0.00055 -3.05912 D43 -1.13572 0.00005 0.00038 0.00327 0.00365 -1.13208 D44 3.13859 0.00004 0.00017 0.00190 0.00207 3.14067 D45 1.11355 0.00010 0.00024 0.00325 0.00349 1.11704 D46 3.09353 0.00000 0.00037 0.00199 0.00236 3.09589 D47 1.08466 -0.00001 0.00017 0.00062 0.00079 1.08545 D48 -0.94038 0.00005 0.00024 0.00197 0.00221 -0.93817 D49 -0.97673 -0.00003 -0.00009 0.00184 0.00175 -0.97498 D50 -3.09613 0.00007 -0.00015 0.00350 0.00335 -3.09278 D51 1.13153 0.00003 -0.00017 0.00293 0.00276 1.13428 D52 1.03104 -0.00002 0.00012 0.00319 0.00331 1.03435 D53 -1.08836 0.00008 0.00006 0.00485 0.00490 -1.08346 D54 3.13930 0.00004 0.00004 0.00428 0.00431 -3.13958 D55 3.05707 -0.00003 0.00009 0.00260 0.00269 3.05976 D56 0.93768 0.00007 0.00003 0.00425 0.00428 0.94195 D57 -1.11785 0.00004 0.00001 0.00368 0.00369 -1.11416 D58 1.00360 0.00007 0.00072 -0.00114 -0.00043 1.00318 D59 3.06103 -0.00002 0.00074 -0.00265 -0.00191 3.05912 D60 -1.10922 -0.00002 0.00077 -0.00218 -0.00141 -1.11064 D61 -3.07912 0.00001 0.00056 -0.00155 -0.00099 -3.08011 D62 -1.02170 -0.00007 0.00058 -0.00306 -0.00248 -1.02418 D63 1.09123 -0.00008 0.00062 -0.00259 -0.00198 1.08926 D64 -1.03678 0.00007 0.00066 -0.00097 -0.00032 -1.03710 D65 1.02065 -0.00002 0.00068 -0.00248 -0.00180 1.01884 D66 3.13358 -0.00003 0.00071 -0.00201 -0.00130 3.13228 D67 -1.17970 0.00001 0.00072 0.00244 0.00315 -1.17654 D68 0.93434 0.00001 0.00061 0.00208 0.00269 0.93704 D69 3.01766 -0.00003 0.00055 0.00106 0.00161 3.01927 D70 3.02103 0.00002 0.00068 0.00360 0.00428 3.02531 D71 -1.14812 0.00003 0.00057 0.00325 0.00382 -1.14430 D72 0.93520 -0.00001 0.00051 0.00222 0.00274 0.93794 D73 0.97204 0.00001 0.00058 0.00227 0.00285 0.97489 D74 3.08608 0.00001 0.00047 0.00192 0.00239 3.08847 D75 -1.11378 -0.00003 0.00041 0.00089 0.00130 -1.11248 D76 -0.95380 0.00004 -0.00053 0.01052 0.01000 -0.94380 D77 1.15955 0.00007 -0.00062 0.01074 0.01011 1.16966 D78 -3.03704 0.00009 -0.00046 0.01173 0.01127 -3.02577 D79 1.13007 -0.00008 -0.00053 0.00849 0.00796 1.13803 D80 -3.03977 -0.00005 -0.00063 0.00870 0.00807 -3.03170 D81 -0.95317 -0.00003 -0.00046 0.00969 0.00923 -0.94394 D82 -3.10497 0.00005 -0.00045 0.01060 0.01015 -3.09482 D83 -0.99162 0.00008 -0.00055 0.01081 0.01026 -0.98136 D84 1.09497 0.00010 -0.00038 0.01181 0.01142 1.10640 D85 1.04592 -0.00001 0.00002 0.01039 0.01041 1.05633 D86 3.12848 0.00000 0.00005 0.01076 0.01080 3.13928 D87 -1.07114 -0.00001 0.00012 0.01091 0.01104 -1.06011 D88 -1.07930 0.00003 0.00011 0.01116 0.01128 -1.06802 D89 1.00326 0.00005 0.00014 0.01153 0.01167 1.01493 D90 3.08682 0.00004 0.00021 0.01169 0.01190 3.09873 D91 -3.11393 0.00003 0.00004 0.01049 0.01054 -3.10340 D92 -1.03137 0.00004 0.00007 0.01086 0.01093 -1.02044 D93 1.05219 0.00004 0.00014 0.01102 0.01116 1.06335 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.033441 0.001800 NO RMS Displacement 0.005430 0.001200 NO Predicted change in Energy=-2.555026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012816 -0.002341 0.006069 2 6 0 0.013994 -0.015443 1.530740 3 6 0 1.445678 0.012593 2.070599 4 6 0 2.274692 1.163526 1.485176 5 6 0 2.298747 1.131555 -0.055917 6 6 0 0.847084 1.147702 -0.574680 7 1 0 0.825233 1.076020 -1.663318 8 1 0 0.370472 2.094475 -0.308526 9 1 0 2.734202 0.164361 -0.348921 10 6 0 3.226753 2.215518 -0.706105 11 6 0 4.667381 2.051335 -0.182044 12 1 0 4.751116 2.290637 0.879059 13 1 0 5.027208 1.028326 -0.326629 14 1 0 5.344315 2.719441 -0.720618 15 6 0 3.267230 2.017289 -2.234425 16 1 0 3.555154 0.993962 -2.492839 17 1 0 2.304931 2.224894 -2.704138 18 1 0 4.001014 2.691222 -2.684029 19 6 0 2.751885 3.649081 -0.405812 20 1 0 2.741008 3.857679 0.665736 21 1 0 3.424600 4.373388 -0.873262 22 1 0 1.749181 3.835338 -0.794995 23 1 0 1.848750 2.111172 1.825470 24 1 0 3.286653 1.106525 1.889778 25 1 0 1.919471 -0.946480 1.830622 26 1 0 1.425628 0.079647 3.164253 27 8 0 -0.737661 1.131128 1.960664 28 1 0 -0.808224 1.111194 2.921420 29 1 0 -0.489531 -0.924574 1.883140 30 1 0 0.413035 -0.961105 -0.341896 31 1 0 -1.019103 0.061529 -0.347436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524727 0.000000 3 C 2.513086 1.530344 0.000000 4 C 2.943312 2.550059 1.534481 0.000000 5 C 2.552458 3.008850 2.549877 1.541612 0.000000 6 C 1.534885 2.545533 2.940117 2.506257 1.541655 7 H 2.147030 3.471513 3.931662 3.467218 2.181299 8 H 2.150238 2.821653 3.339242 2.776705 2.170086 9 H 2.749500 3.311342 2.745434 2.138549 1.100426 10 C 3.969317 4.505827 3.966761 2.610521 1.568093 11 C 5.090967 5.372077 4.428345 3.048407 2.544078 12 H 5.335855 5.308768 4.187502 2.787550 2.869105 13 H 5.130018 5.447163 4.427841 3.298069 2.743800 14 H 6.030012 6.400040 5.506114 4.087662 3.498384 15 C 4.437334 5.375128 5.086265 3.943282 2.543302 16 H 4.448070 5.454163 5.122299 4.182456 2.745193 17 H 4.190416 5.310526 5.332045 4.321778 2.865049 18 H 5.513405 6.402081 6.025885 4.764064 3.498178 19 C 4.583125 4.967395 4.589427 3.159357 2.581802 20 H 4.772624 4.815174 4.293740 2.854363 2.854493 21 H 5.617872 6.055847 5.621297 4.145808 3.527758 22 H 4.287708 4.821662 4.787183 3.551608 2.856344 23 H 3.338834 2.824126 2.150950 1.093280 2.168355 24 H 3.936489 3.478220 2.149086 1.091336 2.182272 25 H 2.802807 2.141869 1.096308 2.167404 2.832156 26 H 3.460764 2.161046 1.095891 2.171406 3.498334 27 O 2.380842 1.436818 2.455641 3.049821 3.645047 28 H 3.226970 1.969605 2.647809 3.401457 4.303280 29 H 2.150874 1.097380 2.158345 3.487043 3.970151 30 H 1.095666 2.135480 2.799030 3.364226 2.831416 31 H 1.092658 2.144938 3.453177 3.927079 3.498295 6 7 8 9 10 6 C 0.000000 7 H 1.091214 0.000000 8 H 1.092875 1.754856 0.000000 9 H 2.139893 2.490567 3.051916 0.000000 10 C 2.611576 2.825245 2.886358 2.139493 0.000000 11 C 3.945299 4.231727 4.298987 2.706603 1.541754 12 H 4.319852 4.832342 4.543004 3.177566 2.200470 13 H 4.189178 4.409717 4.777258 2.450471 2.189763 14 H 4.766208 4.900165 5.029862 3.671414 2.176745 15 C 3.060725 2.678712 3.479404 2.696773 1.541653 16 H 3.322140 2.854349 4.015539 2.441021 2.189170 17 H 2.796471 2.143064 3.081898 3.158657 2.200450 18 H 4.096228 3.706254 4.379493 3.666410 2.176685 19 C 3.148600 3.451659 2.845592 3.485230 1.539733 20 H 3.531225 4.102720 3.110870 3.830166 2.194217 21 H 4.139781 4.272415 3.852281 4.297381 2.173358 22 H 2.843537 3.036692 2.273344 3.826920 2.194296 23 H 2.773505 3.780313 2.596060 3.049931 2.884208 24 H 3.467959 4.322500 3.783212 2.490913 2.823484 25 H 3.364683 4.182760 4.027749 2.578404 4.259367 26 H 3.931295 4.965750 4.151275 3.749925 4.773434 27 O 2.989927 3.947014 2.702817 4.280497 4.899401 28 H 3.868345 4.867159 3.576131 4.913289 5.537103 29 H 3.481630 4.278824 3.828532 4.069438 5.511364 30 H 2.165561 2.462913 3.056058 2.579639 4.259177 31 H 2.171190 2.482400 2.462783 3.754714 4.774474 11 12 13 14 15 11 C 0.000000 12 H 1.090970 0.000000 13 H 1.094041 1.767297 0.000000 14 H 1.093008 1.759182 1.765121 0.000000 15 C 2.484724 3.459829 2.777635 2.664378 0.000000 16 H 2.773961 3.805442 2.619273 3.052727 1.094018 17 H 3.460095 4.339060 3.807245 3.662893 1.090757 18 H 2.667101 3.663156 3.061964 2.379125 1.093055 19 C 2.504395 2.737369 3.471559 2.772007 2.504426 20 H 2.773540 2.557667 3.770509 3.161451 3.474893 21 H 2.722906 3.027891 3.749212 2.538532 2.725570 22 H 3.474805 3.768312 4.340984 3.765069 2.771594 23 H 3.460979 3.058044 3.988318 4.367096 4.301587 24 H 2.662991 2.137365 2.819239 3.694541 4.223614 25 H 4.537481 4.404840 4.267508 5.628264 5.208166 26 H 5.059073 4.601028 5.104667 6.116930 6.024257 27 O 5.886634 5.713231 6.202902 6.833918 5.867129 28 H 6.363773 6.038923 6.678994 7.328344 6.634235 29 H 6.301965 6.229779 6.255502 7.354736 6.302551 30 H 5.215343 5.557292 5.024804 6.165011 4.538603 31 H 6.026839 6.306238 6.123153 6.906290 5.075271 16 17 18 19 20 16 H 0.000000 17 H 1.767173 0.000000 18 H 1.765229 1.759138 0.000000 19 C 3.471394 2.740507 2.769132 0.000000 20 H 4.340542 3.769907 3.764195 1.091718 0.000000 21 H 3.749745 3.036740 2.537876 1.093469 1.761184 22 H 3.770627 2.558752 3.154078 1.091591 1.765773 23 H 4.775748 4.553942 5.030336 2.856474 2.278463 24 H 4.392277 4.828933 4.892983 3.467031 3.060205 25 H 5.013292 5.547093 6.160176 5.178198 5.011170 26 H 6.113391 6.309776 6.903285 5.219692 4.716602 27 O 6.187145 5.675743 6.816312 4.910930 4.605654 28 H 6.954640 6.525256 7.552901 5.494154 5.022782 29 H 6.260148 6.226659 7.355134 6.055114 5.898168 30 H 4.280392 4.394319 5.630157 5.169924 5.445682 31 H 5.137705 4.613393 6.129970 5.205218 5.438355 21 22 23 24 25 21 H 0.000000 22 H 1.761435 0.000000 23 H 3.857989 3.138391 0.000000 24 H 4.280866 4.125318 1.755282 0.000000 25 H 6.154461 5.457898 3.058474 2.467289 0.000000 26 H 6.223634 5.466768 2.469507 2.478342 1.753678 27 O 5.988973 4.592471 2.769167 4.025013 3.375458 28 H 6.554259 5.270011 3.043119 4.222834 3.586668 29 H 7.140488 5.902626 3.832315 4.287770 2.409674 30 H 6.148876 4.999644 4.024629 4.184870 2.643747 31 H 6.214106 4.701631 4.140910 4.963534 3.794106 26 27 28 29 30 26 H 0.000000 27 O 2.689621 0.000000 28 H 2.472480 0.963550 0.000000 29 H 2.513473 2.072074 2.307367 0.000000 30 H 3.794942 3.317126 4.054026 2.401405 0.000000 31 H 4.278902 2.559410 3.439722 2.495659 1.759782 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 -1.804897 1.266766 -0.608081 2 6 0 -2.598045 0.011515 -0.261596 3 6 0 -1.807457 -1.246231 -0.629020 4 6 0 -0.394722 -1.251240 -0.030032 5 6 0 0.406069 0.003824 -0.430179 6 6 0 -0.391082 1.254940 -0.010703 7 1 0 0.124679 2.164266 -0.323534 8 1 0 -0.471428 1.293418 1.078535 9 1 0 0.461065 0.011100 -1.529205 10 6 0 1.896463 -0.003173 0.057257 11 6 0 2.618717 -1.250325 -0.490434 12 1 0 2.235381 -2.174464 -0.055421 13 1 0 2.516970 -1.321469 -1.577408 14 1 0 3.686124 -1.200813 -0.260528 15 6 0 2.630896 1.234363 -0.495743 16 1 0 2.534754 1.297736 -1.583684 17 1 0 2.252664 2.164538 -0.069755 18 1 0 3.696816 1.178288 -0.260288 19 6 0 2.010226 -0.000544 1.592780 20 1 0 1.538322 -0.879123 2.036912 21 1 0 3.062040 -0.007950 1.891621 22 1 0 1.551276 0.886599 2.033134 23 1 0 -0.475595 -1.302565 1.059043 24 1 0 0.118978 -2.158125 -0.353583 25 1 0 -1.748048 -1.304480 -1.722166 26 1 0 -2.358766 -2.135825 -0.303972 27 8 0 -2.879862 0.068637 1.146154 28 1 0 -3.437381 -0.681690 1.379845 29 1 0 -3.545300 0.020087 -0.815561 30 1 0 -1.743866 1.339167 -1.699648 31 1 0 -2.356791 2.142840 -0.259070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720982 0.6633516 0.6179874 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 695.4025713834 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= 3.55D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 -0.000133 -0.000014 Ang= 0.06 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488344121 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0047 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 0.000235481 0.000085341 0.000154872 2 6 0.000554333 0.000077951 -0.000272000 3 6 -0.000204448 0.000140767 -0.000137156 4 6 -0.000117604 -0.000134601 -0.000220422 5 6 -0.000100277 0.000187844 0.000050193 6 6 0.000247200 -0.000045276 0.000277900 7 1 0.000036185 0.000000169 -0.000310302 8 1 -0.000068375 0.000060519 0.000020802 9 1 0.000062528 -0.000115671 -0.000034181 10 6 -0.000079075 -0.000019086 0.000102764 11 6 -0.000254557 -0.000016360 -0.000084321 12 1 0.000092841 0.000093935 0.000137400 13 1 0.000052839 -0.000128879 -0.000041229 14 1 0.000128584 0.000083189 0.000015839 15 6 -0.000022304 -0.000083904 0.000305381 16 1 0.000043077 -0.000112636 -0.000065874 17 1 -0.000190432 0.000072504 -0.000120188 18 1 0.000015758 0.000066793 -0.000116130 19 6 0.000071232 -0.000288718 -0.000050973 20 1 0.000020250 0.000058941 0.000160475 21 1 0.000047571 0.000117403 -0.000028598 22 1 -0.000082917 0.000049039 -0.000069194 23 1 -0.000026216 0.000153826 0.000032896 24 1 0.000121953 -0.000043609 0.000079552 25 1 0.000175049 -0.000123740 -0.000004293 26 1 0.000024817 -0.000036164 0.000235459 27 8 -0.000613282 -0.000087205 0.000358161 28 1 0.000340328 0.000201930 -0.000233859 29 1 -0.000327085 -0.000164849 0.000022499 30 1 0.000023065 -0.000033687 -0.000071125 31 1 -0.000206521 -0.000015766 -0.000094350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613282 RMS 0.000165014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308020 RMS 0.000083222 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= -2.99D-05 DEPred=-2.56D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9446D-01 Trust test= 1.17D+00 RLast= 6.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00199 0.00230 0.00233 0.00269 0.00457 Eigenvalues --- 0.00480 0.00560 0.00908 0.01792 0.01903 Eigenvalues --- 0.03357 0.03658 0.03774 0.04310 0.04417 Eigenvalues --- 0.04561 0.04713 0.04753 0.04821 0.04949 Eigenvalues --- 0.05240 0.05266 0.05282 0.05303 0.05399 Eigenvalues --- 0.05493 0.05496 0.05520 0.05890 0.06213 Eigenvalues --- 0.06418 0.07790 0.08165 0.08190 0.08311 Eigenvalues --- 0.08355 0.08430 0.09243 0.12261 0.13402 Eigenvalues --- 0.14362 0.14592 0.15658 0.15839 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16069 0.16575 0.18091 Eigenvalues --- 0.20653 0.26796 0.27120 0.27523 0.27740 Eigenvalues --- 0.27857 0.27881 0.28519 0.28579 0.28793 Eigenvalues --- 0.29529 0.31789 0.31878 0.31911 0.31979 Eigenvalues --- 0.32025 0.32061 0.32161 0.32181 0.32183 Eigenvalues --- 0.32184 0.32185 0.32186 0.32266 0.32275 Eigenvalues --- 0.32297 0.32324 0.32368 0.32544 0.33052 Eigenvalues --- 0.41608 0.59362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.97268970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20500 -0.14245 -0.06255 Iteration 1 RMS(Cart)= 0.01283757 RMS(Int)= 0.00005980 Iteration 2 RMS(Cart)= 0.00008054 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88132 -0.00003 0.00023 -0.00034 -0.00011 2.88121 R2 2.90051 -0.00003 -0.00001 -0.00026 -0.00027 2.90024 R3 2.07051 0.00006 0.00006 0.00035 0.00041 2.07092 R4 2.06482 0.00022 -0.00022 0.00069 0.00048 2.06530 R5 2.89193 0.00004 -0.00070 -0.00050 -0.00120 2.89073 R6 2.71519 0.00027 0.00133 0.00217 0.00351 2.71870 R7 2.07375 0.00029 -0.00053 0.00083 0.00030 2.07405 R8 2.89975 -0.00003 -0.00023 -0.00027 -0.00050 2.89925 R9 2.07172 0.00018 -0.00003 0.00087 0.00084 2.07256 R10 2.07093 0.00023 -0.00013 0.00077 0.00064 2.07157 R11 2.91322 -0.00010 0.00022 -0.00030 -0.00007 2.91315 R12 2.06600 0.00015 -0.00009 0.00054 0.00044 2.06644 R13 2.06233 0.00015 -0.00020 0.00049 0.00029 2.06262 R14 2.91331 -0.00021 0.00020 -0.00081 -0.00060 2.91270 R15 2.07950 0.00014 -0.00026 0.00032 0.00005 2.07955 R16 2.96327 -0.00023 0.00156 0.00030 0.00186 2.96513 R17 2.06210 0.00031 -0.00027 0.00098 0.00071 2.06281 R18 2.06523 0.00009 -0.00001 0.00046 0.00046 2.06569 R19 2.91349 0.00002 0.00017 0.00023 0.00040 2.91390 R20 2.91330 0.00001 0.00008 0.00002 0.00011 2.91341 R21 2.90967 -0.00008 0.00024 -0.00007 0.00017 2.90984 R22 2.06163 0.00016 -0.00025 0.00046 0.00021 2.06184 R23 2.06744 0.00014 -0.00011 0.00051 0.00039 2.06783 R24 2.06549 0.00012 -0.00009 0.00042 0.00032 2.06581 R25 2.06739 0.00013 -0.00008 0.00053 0.00045 2.06784 R26 2.06123 0.00023 -0.00028 0.00070 0.00042 2.06165 R27 2.06557 0.00010 -0.00008 0.00035 0.00027 2.06584 R28 2.06305 0.00017 -0.00018 0.00049 0.00031 2.06335 R29 2.06636 0.00012 -0.00009 0.00039 0.00030 2.06665 R30 2.06281 0.00011 -0.00011 0.00041 0.00030 2.06311 R31 1.82084 -0.00026 0.00032 -0.00031 0.00001 1.82086 A1 1.96532 0.00000 0.00040 -0.00030 0.00009 1.96542 A2 1.88575 0.00002 0.00007 0.00071 0.00078 1.88653 A3 1.90154 0.00002 -0.00093 -0.00090 -0.00182 1.89972 A4 1.91447 -0.00003 0.00023 0.00016 0.00038 1.91485 A5 1.92529 0.00000 -0.00009 0.00020 0.00012 1.92541 A6 1.86855 -0.00001 0.00031 0.00015 0.00046 1.86901 A7 1.93192 -0.00002 0.00069 0.00037 0.00106 1.93297 A8 1.86706 0.00004 -0.00082 -0.00088 -0.00170 1.86536 A9 1.90486 -0.00001 0.00004 -0.00015 -0.00011 1.90475 A10 1.94898 0.00001 0.00006 0.00038 0.00044 1.94942 A11 1.90832 0.00005 0.00020 0.00120 0.00140 1.90972 A12 1.90178 -0.00008 -0.00019 -0.00100 -0.00119 1.90059 A13 1.96555 -0.00003 0.00014 0.00027 0.00041 1.96596 A14 1.88711 0.00008 -0.00083 0.00054 -0.00029 1.88682 A15 1.91352 0.00001 -0.00005 -0.00005 -0.00010 1.91342 A16 1.91682 -0.00006 0.00062 -0.00041 0.00021 1.91703 A17 1.92274 0.00003 0.00016 0.00028 0.00045 1.92319 A18 1.85447 -0.00003 -0.00008 -0.00068 -0.00076 1.85371 A19 1.95439 -0.00001 -0.00013 -0.00035 -0.00048 1.95391 A20 1.89748 0.00003 -0.00037 0.00016 -0.00021 1.89726 A21 1.89689 -0.00002 0.00042 -0.00007 0.00036 1.89725 A22 1.91263 -0.00002 -0.00040 -0.00043 -0.00083 1.91179 A23 1.93378 0.00003 0.00014 0.00039 0.00053 1.93431 A24 1.86622 0.00000 0.00035 0.00034 0.00069 1.86690 A25 1.89808 0.00005 -0.00010 0.00041 0.00031 1.89840 A26 1.86563 -0.00001 0.00047 0.00070 0.00117 1.86679 A27 1.99259 0.00010 -0.00038 0.00076 0.00038 1.99297 A28 1.86735 0.00001 0.00045 -0.00012 0.00033 1.86768 A29 1.99379 -0.00016 0.00007 -0.00116 -0.00110 1.99270 A30 1.83691 0.00001 -0.00042 -0.00055 -0.00097 1.83593 A31 1.95697 0.00000 0.00018 -0.00011 0.00007 1.95703 A32 1.89375 0.00001 -0.00028 -0.00008 -0.00036 1.89339 A33 1.89644 0.00000 0.00013 0.00018 0.00031 1.89674 A34 1.93250 -0.00002 0.00004 -0.00037 -0.00032 1.93218 A35 1.91535 0.00002 -0.00034 0.00009 -0.00025 1.91510 A36 1.86621 0.00000 0.00028 0.00031 0.00059 1.86680 A37 1.91605 0.00005 -0.00036 0.00024 -0.00012 1.91593 A38 1.91527 -0.00015 0.00007 -0.00191 -0.00184 1.91344 A39 1.96082 0.00005 -0.00032 -0.00001 -0.00033 1.96049 A40 1.87417 0.00009 -0.00008 0.00086 0.00078 1.87496 A41 1.89762 -0.00007 0.00044 0.00072 0.00116 1.89878 A42 1.89775 0.00003 0.00026 0.00016 0.00042 1.89816 A43 1.95948 0.00008 -0.00022 0.00048 0.00026 1.95974 A44 1.94119 -0.00003 -0.00052 -0.00052 -0.00104 1.94014 A45 1.92423 0.00008 -0.00045 0.00004 -0.00041 1.92382 A46 1.88431 -0.00001 0.00016 0.00040 0.00057 1.88488 A47 1.87302 -0.00011 0.00087 -0.00038 0.00049 1.87351 A48 1.87838 -0.00003 0.00023 -0.00003 0.00020 1.87857 A49 1.94051 0.00004 -0.00047 0.00003 -0.00043 1.94007 A50 1.95980 -0.00001 -0.00031 -0.00040 -0.00072 1.95908 A51 1.92423 0.00010 -0.00058 0.00012 -0.00046 1.92377 A52 1.88441 -0.00002 0.00030 0.00022 0.00052 1.88493 A53 1.87851 -0.00005 0.00022 0.00007 0.00029 1.87880 A54 1.87316 -0.00007 0.00092 -0.00002 0.00090 1.87406 A55 1.95239 0.00002 -0.00041 -0.00010 -0.00051 1.95188 A56 1.92155 0.00005 -0.00027 0.00006 -0.00020 1.92135 A57 1.95263 0.00001 -0.00052 -0.00032 -0.00084 1.95179 A58 1.87461 -0.00004 0.00045 -0.00003 0.00042 1.87503 A59 1.88408 0.00000 0.00026 0.00045 0.00071 1.88480 A60 1.87515 -0.00005 0.00056 -0.00005 0.00051 1.87567 A61 1.89669 0.00000 -0.00078 -0.00067 -0.00145 1.89524 D1 -0.91804 0.00001 0.00178 0.00025 0.00203 -0.91601 D2 1.20895 0.00003 0.00174 0.00037 0.00211 1.21106 D3 -3.01912 -0.00004 0.00108 -0.00138 -0.00030 -3.01942 D4 1.19904 -0.00001 0.00236 0.00074 0.00311 1.20214 D5 -2.95716 0.00002 0.00232 0.00087 0.00319 -2.95397 D6 -0.90205 -0.00006 0.00167 -0.00089 0.00078 -0.90126 D7 -3.05987 0.00000 0.00228 0.00083 0.00312 -3.05676 D8 -0.93288 0.00002 0.00224 0.00096 0.00320 -0.92969 D9 1.12223 -0.00005 0.00158 -0.00080 0.00079 1.12302 D10 0.97194 0.00000 -0.00156 0.00007 -0.00149 0.97045 D11 3.11186 -0.00003 -0.00159 -0.00051 -0.00210 3.10976 D12 -1.14822 -0.00002 -0.00133 -0.00009 -0.00143 -1.14964 D13 -1.12869 -0.00001 -0.00206 -0.00074 -0.00281 -1.13150 D14 1.01123 -0.00003 -0.00209 -0.00133 -0.00342 1.00782 D15 3.03434 -0.00003 -0.00184 -0.00091 -0.00275 3.03159 D16 3.10039 0.00002 -0.00253 -0.00115 -0.00368 3.09671 D17 -1.04287 0.00000 -0.00256 -0.00173 -0.00429 -1.04716 D18 0.98024 0.00000 -0.00231 -0.00131 -0.00362 0.97662 D19 0.91964 -0.00001 -0.00092 -0.00040 -0.00132 0.91831 D20 -1.20148 0.00003 -0.00122 -0.00043 -0.00165 -1.20313 D21 3.06701 0.00001 -0.00064 0.00011 -0.00053 3.06648 D22 -1.15851 -0.00005 -0.00038 0.00021 -0.00017 -1.15868 D23 3.00356 -0.00001 -0.00068 0.00019 -0.00049 3.00307 D24 0.98887 -0.00003 -0.00010 0.00072 0.00062 0.98949 D25 3.01865 0.00000 -0.00031 0.00042 0.00011 3.01876 D26 0.89753 0.00004 -0.00061 0.00040 -0.00021 0.89732 D27 -1.11716 0.00003 -0.00003 0.00094 0.00090 -1.11625 D28 3.06915 0.00021 0.00512 0.02166 0.02678 3.09593 D29 -1.09781 0.00021 0.00547 0.02177 0.02724 -1.07058 D30 1.01202 0.00023 0.00562 0.02285 0.02847 1.04049 D31 -0.97217 0.00001 -0.00027 0.00076 0.00049 -0.97167 D32 1.14362 -0.00001 -0.00110 0.00010 -0.00100 1.14262 D33 -3.11420 -0.00001 -0.00066 0.00055 -0.00011 -3.11430 D34 1.13197 0.00005 -0.00079 0.00134 0.00054 1.13252 D35 -3.03542 0.00003 -0.00163 0.00067 -0.00095 -3.03638 D36 -1.01006 0.00003 -0.00118 0.00112 -0.00006 -1.01011 D37 -3.11438 -0.00001 -0.00043 0.00043 0.00001 -3.11438 D38 -0.99860 -0.00002 -0.00126 -0.00023 -0.00149 -1.00008 D39 1.02677 -0.00003 -0.00081 0.00022 -0.00059 1.02618 D40 0.97495 0.00003 0.00066 -0.00011 0.00055 0.97550 D41 -1.03550 0.00000 -0.00006 -0.00053 -0.00059 -1.03609 D42 -3.05912 -0.00006 0.00036 -0.00073 -0.00037 -3.05949 D43 -1.13208 0.00002 0.00149 0.00021 0.00170 -1.13038 D44 3.14067 -0.00001 0.00076 -0.00021 0.00056 3.14122 D45 1.11704 -0.00007 0.00119 -0.00041 0.00078 1.11783 D46 3.09589 0.00002 0.00121 -0.00016 0.00105 3.09695 D47 1.08545 -0.00001 0.00049 -0.00058 -0.00009 1.08536 D48 -0.93817 -0.00007 0.00092 -0.00079 0.00013 -0.93804 D49 -0.97498 -0.00002 0.00018 -0.00051 -0.00033 -0.97531 D50 -3.09278 -0.00001 0.00039 -0.00008 0.00031 -3.09248 D51 1.13428 -0.00001 0.00022 -0.00030 -0.00007 1.13421 D52 1.03435 0.00000 0.00091 0.00044 0.00136 1.03570 D53 -1.08346 0.00001 0.00112 0.00087 0.00199 -1.08146 D54 -3.13958 0.00001 0.00096 0.00066 0.00162 -3.13796 D55 3.05976 -0.00007 0.00073 -0.00097 -0.00024 3.05952 D56 0.94195 -0.00006 0.00093 -0.00054 0.00040 0.94235 D57 -1.11416 -0.00006 0.00077 -0.00075 0.00002 -1.11414 D58 1.00318 0.00002 0.00132 0.01848 0.01980 1.02298 D59 3.05912 0.00007 0.00106 0.01853 0.01959 3.07871 D60 -1.11064 0.00004 0.00123 0.01740 0.01863 -1.09201 D61 -3.08011 0.00005 0.00091 0.01870 0.01961 -3.06051 D62 -1.02418 0.00009 0.00064 0.01876 0.01940 -1.00478 D63 1.08926 0.00006 0.00081 0.01762 0.01843 1.10769 D64 -1.03710 -0.00002 0.00123 0.01757 0.01880 -1.01830 D65 1.01884 0.00003 0.00096 0.01763 0.01859 1.03743 D66 3.13228 -0.00001 0.00113 0.01649 0.01762 -3.13329 D67 -1.17654 -0.00007 0.00206 -0.00039 0.00167 -1.17487 D68 0.93704 -0.00004 0.00175 0.00010 0.00185 0.93888 D69 3.01927 -0.00004 0.00141 -0.00025 0.00116 3.02043 D70 3.02531 0.00003 0.00222 0.00126 0.00349 3.02880 D71 -1.14430 0.00006 0.00191 0.00175 0.00366 -1.14064 D72 0.93794 0.00006 0.00157 0.00140 0.00297 0.94091 D73 0.97489 -0.00002 0.00173 0.00022 0.00195 0.97684 D74 3.08847 0.00001 0.00141 0.00071 0.00212 3.09059 D75 -1.11248 0.00001 0.00107 0.00036 0.00144 -1.11105 D76 -0.94380 -0.00001 0.00101 -0.00069 0.00032 -0.94348 D77 1.16966 -0.00001 0.00084 -0.00066 0.00018 1.16984 D78 -3.02577 -0.00004 0.00141 -0.00087 0.00054 -3.02523 D79 1.13803 0.00002 0.00058 -0.00096 -0.00039 1.13764 D80 -3.03170 0.00002 0.00041 -0.00094 -0.00053 -3.03223 D81 -0.94394 -0.00001 0.00098 -0.00115 -0.00017 -0.94411 D82 -3.09482 0.00000 0.00119 0.00044 0.00164 -3.09318 D83 -0.98136 0.00000 0.00102 0.00047 0.00149 -0.97987 D84 1.10640 -0.00003 0.00159 0.00026 0.00185 1.10825 D85 1.05633 0.00007 0.00218 0.00278 0.00496 1.06129 D86 3.13928 0.00006 0.00231 0.00272 0.00503 -3.13887 D87 -1.06011 0.00005 0.00250 0.00250 0.00500 -1.05511 D88 -1.06802 0.00002 0.00253 0.00198 0.00452 -1.06351 D89 1.01493 0.00001 0.00266 0.00192 0.00459 1.01952 D90 3.09873 -0.00001 0.00286 0.00170 0.00456 3.10328 D91 -3.10340 -0.00006 0.00224 0.00047 0.00272 -3.10068 D92 -1.02044 -0.00007 0.00237 0.00042 0.00279 -1.01766 D93 1.06335 -0.00009 0.00257 0.00019 0.00276 1.06611 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.048950 0.001800 NO RMS Displacement 0.012849 0.001200 NO Predicted change in Energy=-1.442558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019698 -0.011384 0.002342 2 6 0 0.013156 -0.017775 1.526983 3 6 0 1.440717 0.020293 2.075272 4 6 0 2.268076 1.171602 1.488943 5 6 0 2.301192 1.131088 -0.051742 6 6 0 0.852976 1.138729 -0.579314 7 1 0 0.838393 1.060509 -1.668001 8 1 0 0.371232 2.085400 -0.321164 9 1 0 2.743006 0.164731 -0.338015 10 6 0 3.228242 2.216269 -0.703640 11 6 0 4.672659 2.043903 -0.192156 12 1 0 4.765784 2.275076 0.870079 13 1 0 5.027350 1.020496 -0.347769 14 1 0 5.347187 2.713834 -0.731826 15 6 0 3.254041 2.024366 -2.233142 16 1 0 3.535700 1.000707 -2.498071 17 1 0 2.287795 2.237756 -2.692560 18 1 0 3.986702 2.697467 -2.686160 19 6 0 2.759498 3.649585 -0.392298 20 1 0 2.761996 3.853679 0.680335 21 1 0 3.428019 4.374429 -0.865265 22 1 0 1.752334 3.838185 -0.769092 23 1 0 1.834759 2.119230 1.820622 24 1 0 3.277872 1.121851 1.900268 25 1 0 1.920472 -0.938386 1.843687 26 1 0 1.413446 0.092582 3.168775 27 8 0 -0.748271 1.128638 1.946203 28 1 0 -0.803207 1.125841 2.908187 29 1 0 -0.489491 -0.927043 1.880772 30 1 0 0.423815 -0.970700 -0.340239 31 1 0 -1.011440 0.048639 -0.354877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524669 0.000000 3 C 2.513431 1.529706 0.000000 4 C 2.943576 2.549653 1.534215 0.000000 5 C 2.552133 3.007885 2.549210 1.541574 0.000000 6 C 1.534743 2.545445 2.939926 2.506248 1.541337 7 H 2.146919 3.471547 3.931531 3.467367 2.181068 8 H 2.150520 2.822625 3.339367 2.776604 2.169803 9 H 2.750139 3.311134 2.746046 2.139421 1.100453 10 C 3.969332 4.505930 3.967355 2.611641 1.569079 11 C 5.090391 5.377446 4.436403 3.060886 2.544957 12 H 5.339120 5.317534 4.194354 2.799856 2.869264 13 H 5.124835 5.452967 4.442462 3.318123 2.744413 14 H 6.028927 6.404358 5.513209 4.097709 3.499384 15 C 4.427487 5.367702 5.085949 3.943761 2.542513 16 H 4.431553 5.444877 5.125000 4.187165 2.743270 17 H 4.179162 5.297731 5.326059 4.315327 2.863357 18 H 5.504819 6.396263 6.026652 4.765860 3.497806 19 C 4.589655 4.967450 4.582558 3.149756 2.582412 20 H 4.787336 4.822976 4.287945 2.844528 2.856708 21 H 5.621810 6.056039 5.617351 4.140757 3.528573 22 H 4.291423 4.813016 4.771143 3.532050 2.853806 23 H 3.337679 2.823341 2.150733 1.093514 2.167886 24 H 3.937263 3.477996 2.149231 1.091490 2.182735 25 H 2.804074 2.141421 1.096751 2.167653 2.832017 26 H 3.461162 2.160665 1.096229 2.171753 3.498331 27 O 2.380761 1.438673 2.456982 3.051112 3.645685 28 H 3.227133 1.970286 2.636509 3.383656 4.289347 29 H 2.150862 1.097538 2.158930 3.487408 3.969688 30 H 1.095884 2.136171 2.801937 3.366997 2.832894 31 H 1.092910 2.143736 3.452463 3.926314 3.498159 6 7 8 9 10 6 C 0.000000 7 H 1.091591 0.000000 8 H 1.093117 1.755737 0.000000 9 H 2.139885 2.489745 3.051977 0.000000 10 C 2.611213 2.824385 2.885466 2.139613 0.000000 11 C 3.944516 4.224545 4.303561 2.697429 1.541969 12 H 4.324591 4.831297 4.557096 3.163017 2.200929 13 H 4.182462 4.392263 4.776417 2.439397 2.189362 14 H 4.764677 4.892764 5.032266 3.665348 2.176763 15 C 3.047066 2.661534 3.459765 2.703869 1.541709 16 H 3.301164 2.822775 3.991158 2.448073 2.189087 17 H 2.780715 2.129883 3.052859 3.169943 2.200160 18 H 4.085180 3.691630 4.363422 3.670874 2.176511 19 C 3.158195 3.467186 2.855791 3.485316 1.539821 20 H 3.549933 4.125134 3.137764 3.826974 2.194056 21 H 4.145162 4.281661 3.857414 4.297534 2.173406 22 H 2.851652 3.059217 2.276035 3.829037 2.193901 23 H 2.772178 3.779435 2.594282 3.050359 2.884980 24 H 3.468246 4.322888 3.783086 2.492402 2.824987 25 H 3.365248 4.183113 4.028649 2.579390 4.260397 26 H 3.931504 4.966082 4.151771 3.751068 4.774843 27 O 2.990373 3.947736 2.703633 4.282030 4.900741 28 H 3.860800 4.862162 3.567740 4.902773 5.521495 29 H 3.481618 4.278719 3.829384 4.069892 5.511908 30 H 2.165878 2.461836 3.056613 2.582219 4.260709 31 H 2.171340 2.483960 2.461974 3.756278 4.774427 11 12 13 14 15 11 C 0.000000 12 H 1.091080 0.000000 13 H 1.094250 1.767920 0.000000 14 H 1.093178 1.759726 1.765556 0.000000 15 C 2.485655 3.460954 2.776150 2.666566 0.000000 16 H 2.774559 3.805464 2.617099 3.055473 1.094256 17 H 3.460805 4.339841 3.805907 3.664834 1.090978 18 H 2.667909 3.664999 3.059943 2.381305 1.093198 19 C 2.505685 2.740083 3.472354 2.772552 2.504918 20 H 2.772573 2.557959 3.770378 3.158584 3.475175 21 H 2.726455 3.034521 3.751604 2.541376 2.724730 22 H 3.475716 3.769758 4.340808 3.766766 2.772816 23 H 3.480032 3.085244 4.012701 4.382430 4.296086 24 H 2.678405 2.145950 2.850372 3.707343 4.230860 25 H 4.540180 4.401142 4.276961 5.631550 5.213141 26 H 5.072078 4.613616 5.127125 6.128618 6.024971 27 O 5.898879 5.733862 6.215449 6.843924 5.855575 28 H 6.359251 6.040554 6.678903 7.321118 6.610739 29 H 6.306453 6.236424 6.260579 7.358564 6.296756 30 H 5.211760 5.554514 5.015721 6.161877 4.534720 31 H 6.026320 6.311407 6.116497 6.904889 5.062184 16 17 18 19 20 16 H 0.000000 17 H 1.767875 0.000000 18 H 1.765722 1.760016 0.000000 19 C 3.471789 2.739885 2.770263 0.000000 20 H 4.340544 3.769946 3.764308 1.091880 0.000000 21 H 3.749620 3.033890 2.537713 1.093626 1.761717 22 H 3.771080 2.558871 3.157339 1.091752 1.766493 23 H 4.774452 4.537411 5.027554 2.845020 2.273397 24 H 4.407554 4.829034 4.901054 3.451667 3.035992 25 H 5.021942 5.549806 6.165083 5.172337 5.002543 26 H 6.118970 6.302500 6.905601 5.210121 4.707097 27 O 6.174167 5.653845 6.807347 4.912046 4.620632 28 H 6.933209 6.492998 7.530601 5.473148 5.011497 29 H 6.252411 6.216482 7.350527 6.055435 5.904957 30 H 4.269252 4.393408 5.626096 5.177370 5.457408 31 H 5.116268 4.598038 6.118218 5.214228 5.457913 21 22 23 24 25 21 H 0.000000 22 H 1.762024 0.000000 23 H 3.852063 3.109376 0.000000 24 H 4.272000 4.102587 1.756041 0.000000 25 H 6.151189 5.447065 3.058904 2.467855 0.000000 26 H 6.218215 5.445289 2.470288 2.478827 1.753804 27 O 5.990067 4.579027 2.769312 4.026410 3.377172 28 H 6.534182 5.235454 3.021338 4.203703 3.579472 29 H 7.140953 5.895333 3.832171 4.288515 2.410275 30 H 6.153967 5.007420 4.025885 4.188589 2.647747 31 H 6.219466 4.708575 4.137751 4.963431 3.795262 26 27 28 29 30 26 H 0.000000 27 O 2.690932 0.000000 28 H 2.459488 0.963555 0.000000 29 H 2.513912 2.072939 2.316966 0.000000 30 H 3.797778 3.317955 4.056271 2.401859 0.000000 31 H 4.277631 2.555508 3.442573 2.494497 1.760461 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 -1.804136 1.267202 -0.607263 2 6 0 -2.597572 0.011609 -0.262935 3 6 0 -1.807783 -1.246129 -0.629443 4 6 0 -0.395425 -1.252171 -0.030255 5 6 0 0.405639 0.002701 -0.430306 6 6 0 -0.390326 1.253992 -0.010269 7 1 0 0.126172 2.163160 -0.323660 8 1 0 -0.470075 1.292020 1.079272 9 1 0 0.461830 0.010809 -1.529294 10 6 0 1.896916 -0.003924 0.057607 11 6 0 2.627085 -1.236296 -0.513163 12 1 0 2.248500 -2.171090 -0.096882 13 1 0 2.526804 -1.285840 -1.601681 14 1 0 3.694053 -1.184606 -0.280897 15 6 0 2.621297 1.249038 -0.473642 16 1 0 2.523230 1.330931 -1.560414 17 1 0 2.235730 2.168219 -0.030161 18 1 0 3.687973 1.196343 -0.240173 19 6 0 2.009942 -0.027465 1.593094 20 1 0 1.547248 -0.919232 2.020724 21 1 0 3.061849 -0.028654 1.892276 22 1 0 1.540796 0.847036 2.048147 23 1 0 -0.476839 -1.302175 1.059077 24 1 0 0.117951 -2.159619 -0.353260 25 1 0 -1.748393 -1.304728 -1.723015 26 1 0 -2.360288 -2.135577 -0.304881 27 8 0 -2.880780 0.069879 1.146383 28 1 0 -3.418451 -0.693757 1.383469 29 1 0 -3.545162 0.021727 -0.816612 30 1 0 -1.743759 1.342905 -1.698861 31 1 0 -2.356741 2.141759 -0.254801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9711572 0.6634766 0.6180925 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 695.3779784769 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= 3.55D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004087 -0.000034 -0.000508 Ang= -0.47 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488357232 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0047 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 0.000007736 0.000049921 0.000214653 2 6 -0.000233207 0.000719466 -0.000245677 3 6 -0.000030624 -0.000245233 0.000149084 4 6 -0.000109816 0.000038273 -0.000339533 5 6 0.000266154 0.000494161 -0.000145077 6 6 0.000086453 -0.000048642 0.000083769 7 1 -0.000040207 0.000020178 0.000058491 8 1 -0.000051978 -0.000048177 -0.000066563 9 1 -0.000022895 -0.000135330 0.000019389 10 6 -0.000408608 -0.000395589 0.000230874 11 6 -0.000437507 -0.000055891 -0.000215007 12 1 0.000088342 0.000039881 0.000087077 13 1 0.000054243 0.000047386 0.000022263 14 1 0.000104311 0.000017825 0.000140622 15 6 0.000203136 0.000047861 0.000332957 16 1 -0.000017915 0.000026645 -0.000096776 17 1 0.000070175 0.000096371 -0.000115419 18 1 -0.000041790 -0.000003137 -0.000142086 19 6 0.000181506 -0.000396940 -0.000074842 20 1 0.000002827 0.000113334 -0.000010522 21 1 -0.000054983 0.000081666 0.000015961 22 1 -0.000011273 0.000098287 0.000003040 23 1 0.000107637 -0.000010531 0.000022167 24 1 0.000120089 0.000035931 0.000038829 25 1 0.000056985 0.000117806 0.000039447 26 1 0.000055545 -0.000024174 0.000082806 27 8 0.000085778 -0.000815743 0.000179519 28 1 0.000195025 0.000195538 -0.000168166 29 1 -0.000172293 -0.000073183 0.000077164 30 1 -0.000032902 0.000093306 -0.000000563 31 1 -0.000019948 -0.000081266 -0.000177879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815743 RMS 0.000189851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636621 RMS 0.000098379 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= -1.31D-05 DEPred=-1.44D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 8.4853D-01 2.3111D-01 Trust test= 9.09D-01 RLast= 7.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00166 0.00231 0.00237 0.00364 0.00395 Eigenvalues --- 0.00483 0.00533 0.00644 0.01804 0.01899 Eigenvalues --- 0.03369 0.03690 0.03819 0.04379 0.04515 Eigenvalues --- 0.04581 0.04747 0.04783 0.04872 0.05008 Eigenvalues --- 0.05272 0.05283 0.05296 0.05381 0.05402 Eigenvalues --- 0.05500 0.05506 0.05553 0.05918 0.06343 Eigenvalues --- 0.06470 0.07817 0.08153 0.08212 0.08319 Eigenvalues --- 0.08355 0.08458 0.09376 0.12265 0.13699 Eigenvalues --- 0.14366 0.15004 0.15673 0.15885 0.15986 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16150 0.16993 0.18929 Eigenvalues --- 0.20638 0.26838 0.27047 0.27312 0.27581 Eigenvalues --- 0.27863 0.28030 0.28462 0.28678 0.28866 Eigenvalues --- 0.29502 0.31189 0.31871 0.31898 0.31911 Eigenvalues --- 0.31997 0.32075 0.32133 0.32181 0.32183 Eigenvalues --- 0.32183 0.32185 0.32186 0.32267 0.32280 Eigenvalues --- 0.32298 0.32312 0.32379 0.32563 0.34693 Eigenvalues --- 0.46233 0.59073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.15818457D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82145 0.45028 -0.26794 -0.00378 Iteration 1 RMS(Cart)= 0.00441400 RMS(Int)= 0.00002801 Iteration 2 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88121 0.00003 -0.00017 0.00025 0.00009 2.88129 R2 2.90024 0.00003 0.00005 -0.00005 0.00000 2.90024 R3 2.07092 -0.00009 0.00012 -0.00006 0.00005 2.07097 R4 2.06530 0.00007 -0.00012 0.00046 0.00035 2.06565 R5 2.89073 0.00015 -0.00042 0.00003 -0.00039 2.89034 R6 2.71870 -0.00064 0.00069 0.00028 0.00097 2.71967 R7 2.07405 0.00016 -0.00020 0.00057 0.00037 2.07441 R8 2.89925 0.00012 -0.00020 0.00013 -0.00007 2.89918 R9 2.07256 -0.00009 0.00011 0.00012 0.00023 2.07279 R10 2.07157 0.00008 -0.00011 0.00057 0.00046 2.07203 R11 2.91315 -0.00018 0.00010 -0.00049 -0.00039 2.91276 R12 2.06644 -0.00004 -0.00003 0.00016 0.00012 2.06657 R13 2.06262 0.00012 -0.00001 0.00039 0.00038 2.06300 R14 2.91270 0.00002 0.00017 -0.00035 -0.00018 2.91252 R15 2.07955 0.00010 -0.00012 0.00032 0.00020 2.07975 R16 2.96513 -0.00043 0.00086 -0.00063 0.00023 2.96536 R17 2.06281 -0.00006 -0.00017 0.00033 0.00016 2.06297 R18 2.06569 -0.00004 0.00013 0.00005 0.00018 2.06587 R19 2.91390 -0.00018 0.00009 -0.00026 -0.00018 2.91372 R20 2.91341 0.00001 0.00000 0.00011 0.00010 2.91351 R21 2.90984 -0.00015 0.00021 -0.00040 -0.00020 2.90965 R22 2.06184 0.00010 -0.00007 0.00035 0.00027 2.06211 R23 2.06783 -0.00003 -0.00001 0.00014 0.00012 2.06796 R24 2.06581 0.00001 -0.00002 0.00019 0.00017 2.06598 R25 2.06784 0.00000 0.00003 0.00019 0.00022 2.06806 R26 2.06165 0.00001 -0.00014 0.00030 0.00016 2.06181 R27 2.06584 0.00003 0.00001 0.00019 0.00020 2.06605 R28 2.06335 0.00001 -0.00009 0.00023 0.00014 2.06350 R29 2.06665 0.00001 -0.00002 0.00020 0.00018 2.06683 R30 2.06311 0.00003 0.00003 0.00018 0.00021 2.06332 R31 1.82086 -0.00018 0.00012 -0.00027 -0.00015 1.82071 A1 1.96542 0.00000 0.00013 0.00035 0.00048 1.96589 A2 1.88653 0.00000 0.00008 -0.00008 0.00000 1.88653 A3 1.89972 0.00010 -0.00076 0.00078 0.00003 1.89975 A4 1.91485 -0.00002 0.00032 -0.00072 -0.00040 1.91445 A5 1.92541 -0.00004 -0.00002 0.00017 0.00015 1.92556 A6 1.86901 -0.00004 0.00026 -0.00055 -0.00029 1.86872 A7 1.93297 -0.00004 -0.00012 0.00085 0.00073 1.93370 A8 1.86536 0.00013 -0.00058 0.00035 -0.00023 1.86512 A9 1.90475 0.00003 -0.00015 0.00045 0.00029 1.90504 A10 1.94942 -0.00005 0.00019 -0.00020 -0.00001 1.94941 A11 1.90972 0.00001 0.00009 0.00050 0.00058 1.91031 A12 1.90059 -0.00008 0.00058 -0.00199 -0.00141 1.89918 A13 1.96596 -0.00002 -0.00009 0.00005 -0.00004 1.96592 A14 1.88682 0.00007 -0.00010 0.00026 0.00015 1.88697 A15 1.91342 0.00004 -0.00036 0.00072 0.00036 1.91379 A16 1.91703 -0.00008 0.00045 -0.00070 -0.00025 1.91678 A17 1.92319 0.00001 -0.00001 0.00032 0.00031 1.92350 A18 1.85371 -0.00002 0.00012 -0.00069 -0.00058 1.85313 A19 1.95391 0.00002 -0.00013 0.00015 0.00002 1.95393 A20 1.89726 0.00006 -0.00031 0.00051 0.00020 1.89746 A21 1.89725 -0.00003 0.00030 -0.00011 0.00019 1.89744 A22 1.91179 0.00000 -0.00019 -0.00006 -0.00026 1.91154 A23 1.93431 -0.00002 0.00011 -0.00017 -0.00006 1.93425 A24 1.86690 -0.00003 0.00023 -0.00032 -0.00009 1.86681 A25 1.89840 0.00002 -0.00010 0.00024 0.00013 1.89853 A26 1.86679 0.00001 0.00007 -0.00014 -0.00007 1.86673 A27 1.99297 -0.00025 -0.00032 -0.00070 -0.00102 1.99195 A28 1.86768 -0.00007 0.00023 -0.00004 0.00018 1.86786 A29 1.99270 0.00025 0.00033 0.00067 0.00100 1.99370 A30 1.83593 0.00004 -0.00018 -0.00006 -0.00024 1.83569 A31 1.95703 0.00003 0.00012 -0.00010 0.00002 1.95705 A32 1.89339 0.00001 -0.00037 -0.00009 -0.00046 1.89293 A33 1.89674 -0.00007 0.00025 -0.00016 0.00009 1.89683 A34 1.93218 -0.00001 0.00010 -0.00014 -0.00004 1.93214 A35 1.91510 0.00006 -0.00026 0.00059 0.00033 1.91543 A36 1.86680 -0.00002 0.00016 -0.00011 0.00005 1.86685 A37 1.91593 -0.00017 -0.00037 -0.00088 -0.00126 1.91468 A38 1.91344 0.00021 0.00033 0.00065 0.00098 1.91442 A39 1.96049 0.00004 -0.00008 0.00018 0.00010 1.96060 A40 1.87496 0.00000 -0.00027 0.00046 0.00018 1.87514 A41 1.89878 0.00004 0.00029 -0.00028 0.00000 1.89879 A42 1.89816 -0.00013 0.00011 -0.00011 -0.00001 1.89816 A43 1.95974 0.00004 -0.00012 0.00024 0.00012 1.95985 A44 1.94014 0.00006 -0.00026 0.00001 -0.00025 1.93989 A45 1.92382 0.00018 -0.00027 0.00071 0.00044 1.92427 A46 1.88488 -0.00006 0.00008 -0.00003 0.00005 1.88493 A47 1.87351 -0.00015 0.00049 -0.00086 -0.00038 1.87313 A48 1.87857 -0.00009 0.00013 -0.00013 0.00000 1.87858 A49 1.94007 0.00011 -0.00026 0.00054 0.00028 1.94035 A50 1.95908 0.00009 -0.00008 0.00000 -0.00007 1.95901 A51 1.92377 0.00014 -0.00044 0.00056 0.00012 1.92390 A52 1.88493 -0.00008 0.00022 -0.00005 0.00018 1.88511 A53 1.87880 -0.00011 0.00011 -0.00027 -0.00016 1.87864 A54 1.87406 -0.00017 0.00049 -0.00086 -0.00037 1.87369 A55 1.95188 0.00012 -0.00019 0.00040 0.00022 1.95209 A56 1.92135 0.00008 -0.00014 0.00025 0.00011 1.92146 A57 1.95179 0.00008 -0.00026 0.00009 -0.00017 1.95162 A58 1.87503 -0.00011 0.00025 -0.00041 -0.00016 1.87487 A59 1.88480 -0.00009 0.00011 0.00007 0.00018 1.88498 A60 1.87567 -0.00011 0.00027 -0.00046 -0.00019 1.87548 A61 1.89524 0.00012 -0.00040 0.00000 -0.00040 1.89483 D1 -0.91601 0.00001 -0.00003 0.00186 0.00183 -0.91418 D2 1.21106 0.00000 -0.00024 0.00234 0.00210 1.21316 D3 -3.01942 0.00000 0.00004 0.00042 0.00046 -3.01896 D4 1.20214 -0.00001 0.00051 0.00112 0.00163 1.20378 D5 -2.95397 -0.00002 0.00029 0.00161 0.00190 -2.95207 D6 -0.90126 -0.00002 0.00057 -0.00031 0.00026 -0.90100 D7 -3.05676 -0.00001 0.00046 0.00084 0.00130 -3.05546 D8 -0.92969 -0.00002 0.00025 0.00133 0.00157 -0.92812 D9 1.12302 -0.00002 0.00053 -0.00060 -0.00007 1.12295 D10 0.97045 -0.00001 -0.00052 -0.00103 -0.00155 0.96890 D11 3.10976 0.00000 -0.00057 -0.00133 -0.00190 3.10787 D12 -1.14964 -0.00006 -0.00045 -0.00159 -0.00204 -1.15168 D13 -1.13150 0.00000 -0.00093 -0.00066 -0.00159 -1.13308 D14 1.00782 0.00001 -0.00097 -0.00096 -0.00194 1.00588 D15 3.03159 -0.00005 -0.00085 -0.00123 -0.00208 3.02951 D16 3.09671 0.00009 -0.00142 0.00035 -0.00107 3.09564 D17 -1.04716 0.00010 -0.00147 0.00005 -0.00142 -1.04858 D18 0.97662 0.00003 -0.00135 -0.00022 -0.00157 0.97505 D19 0.91831 -0.00001 0.00069 -0.00198 -0.00129 0.91703 D20 -1.20313 0.00005 0.00025 -0.00130 -0.00106 -1.20418 D21 3.06648 0.00002 0.00036 -0.00101 -0.00065 3.06583 D22 -1.15868 -0.00011 0.00138 -0.00285 -0.00147 -1.16015 D23 3.00307 -0.00005 0.00094 -0.00218 -0.00124 3.00183 D24 0.98949 -0.00008 0.00105 -0.00188 -0.00083 0.98866 D25 3.01876 0.00001 0.00048 -0.00056 -0.00008 3.01868 D26 0.89732 0.00007 0.00004 0.00011 0.00015 0.89747 D27 -1.11625 0.00004 0.00015 0.00041 0.00055 -1.11570 D28 3.09593 0.00017 0.00086 0.01922 0.02008 3.11601 D29 -1.07058 0.00017 0.00045 0.02037 0.02082 -1.04976 D30 1.04049 0.00011 0.00106 0.01954 0.02060 1.06109 D31 -0.97167 -0.00001 -0.00082 0.00088 0.00006 -0.97161 D32 1.14262 0.00004 -0.00136 0.00124 -0.00012 1.14250 D33 -3.11430 0.00002 -0.00109 0.00107 -0.00001 -3.11432 D34 1.13252 0.00001 -0.00069 0.00075 0.00006 1.13257 D35 -3.03638 0.00006 -0.00123 0.00111 -0.00012 -3.03650 D36 -1.01011 0.00004 -0.00096 0.00094 -0.00002 -1.01013 D37 -3.11438 -0.00006 -0.00029 -0.00032 -0.00061 -3.11499 D38 -1.00008 0.00000 -0.00083 0.00004 -0.00079 -1.00087 D39 1.02618 -0.00003 -0.00056 -0.00012 -0.00068 1.02550 D40 0.97550 0.00000 0.00012 0.00062 0.00074 0.97624 D41 -1.03609 0.00006 -0.00013 0.00062 0.00049 -1.03560 D42 -3.05949 0.00015 0.00023 0.00117 0.00140 -3.05808 D43 -1.13038 -0.00009 0.00073 -0.00008 0.00065 -1.12973 D44 3.14122 -0.00003 0.00048 -0.00008 0.00040 -3.14156 D45 1.11783 0.00006 0.00084 0.00047 0.00131 1.11914 D46 3.09695 -0.00004 0.00050 0.00046 0.00096 3.09790 D47 1.08536 0.00002 0.00025 0.00046 0.00071 1.08607 D48 -0.93804 0.00012 0.00061 0.00101 0.00162 -0.93642 D49 -0.97531 0.00001 0.00052 -0.00042 0.00010 -0.97521 D50 -3.09248 -0.00002 0.00084 -0.00013 0.00070 -3.09177 D51 1.13421 -0.00002 0.00074 -0.00028 0.00046 1.13467 D52 1.03570 -0.00001 0.00067 -0.00048 0.00019 1.03589 D53 -1.08146 -0.00003 0.00098 -0.00020 0.00079 -1.08068 D54 -3.13796 -0.00004 0.00089 -0.00035 0.00054 -3.13742 D55 3.05952 0.00013 0.00078 -0.00021 0.00057 3.06009 D56 0.94235 0.00011 0.00109 0.00007 0.00117 0.94352 D57 -1.11414 0.00010 0.00100 -0.00007 0.00092 -1.11322 D58 1.02298 -0.00011 -0.00357 -0.00038 -0.00395 1.01903 D59 3.07871 -0.00008 -0.00393 0.00005 -0.00388 3.07482 D60 -1.09201 -0.00007 -0.00362 0.00047 -0.00315 -1.09516 D61 -3.06051 -0.00008 -0.00370 -0.00007 -0.00377 -3.06428 D62 -1.00478 -0.00005 -0.00407 0.00036 -0.00371 -1.00849 D63 1.10769 -0.00004 -0.00375 0.00078 -0.00297 1.10472 D64 -1.01830 -0.00001 -0.00337 0.00020 -0.00317 -1.02147 D65 1.03743 0.00002 -0.00373 0.00062 -0.00311 1.03432 D66 -3.13329 0.00003 -0.00342 0.00105 -0.00237 -3.13565 D67 -1.17487 0.00006 0.00064 0.00555 0.00619 -1.16868 D68 0.93888 0.00006 0.00047 0.00569 0.00616 0.94504 D69 3.02043 0.00011 0.00029 0.00600 0.00629 3.02672 D70 3.02880 -0.00009 0.00062 0.00499 0.00561 3.03440 D71 -1.14064 -0.00010 0.00045 0.00513 0.00558 -1.13506 D72 0.94091 -0.00005 0.00027 0.00544 0.00571 0.94662 D73 0.97684 0.00003 0.00050 0.00502 0.00551 0.98235 D74 3.09059 0.00003 0.00033 0.00516 0.00549 3.09607 D75 -1.11105 0.00008 0.00015 0.00547 0.00562 -1.10543 D76 -0.94348 0.00008 0.00260 0.00377 0.00636 -0.93711 D77 1.16984 0.00011 0.00264 0.00409 0.00673 1.17657 D78 -3.02523 0.00005 0.00291 0.00339 0.00630 -3.01893 D79 1.13764 -0.00001 0.00217 0.00334 0.00551 1.14315 D80 -3.03223 0.00003 0.00221 0.00367 0.00588 -3.02635 D81 -0.94411 -0.00003 0.00248 0.00297 0.00545 -0.93866 D82 -3.09318 -0.00003 0.00241 0.00320 0.00561 -3.08757 D83 -0.97987 0.00001 0.00246 0.00353 0.00598 -0.97388 D84 1.10825 -0.00005 0.00273 0.00282 0.00555 1.11380 D85 1.06129 -0.00010 0.00195 0.00207 0.00402 1.06531 D86 -3.13887 -0.00010 0.00204 0.00198 0.00402 -3.13485 D87 -1.05511 -0.00013 0.00212 0.00163 0.00375 -1.05136 D88 -1.06351 0.00006 0.00227 0.00326 0.00553 -1.05797 D89 1.01952 0.00005 0.00237 0.00317 0.00554 1.02506 D90 3.10328 0.00003 0.00245 0.00282 0.00526 3.10855 D91 -3.10068 0.00010 0.00238 0.00293 0.00531 -3.09536 D92 -1.01766 0.00010 0.00248 0.00284 0.00532 -1.01233 D93 1.06611 0.00007 0.00256 0.00249 0.00505 1.07116 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.031602 0.001800 NO RMS Displacement 0.004410 0.001200 NO Predicted change in Energy=-9.157277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017702 -0.010691 0.002599 2 6 0 0.013771 -0.019285 1.527284 3 6 0 1.441642 0.019330 2.074159 4 6 0 2.267816 1.171185 1.487329 5 6 0 2.299403 1.131152 -0.053194 6 6 0 0.850831 1.139306 -0.579501 7 1 0 0.835319 1.060706 -1.668234 8 1 0 0.369336 2.086171 -0.321193 9 1 0 2.740984 0.164775 -0.340158 10 6 0 3.227263 2.216332 -0.704230 11 6 0 4.669921 2.044212 -0.187999 12 1 0 4.758622 2.270437 0.875827 13 1 0 5.026915 1.022097 -0.347255 14 1 0 5.345684 2.717960 -0.721523 15 6 0 3.257768 2.023807 -2.233622 16 1 0 3.534813 0.998500 -2.497510 17 1 0 2.294439 2.242739 -2.696746 18 1 0 3.995802 2.692804 -2.684247 19 6 0 2.757473 3.649639 -0.394937 20 1 0 2.761671 3.856147 0.677305 21 1 0 3.424251 4.374445 -0.870634 22 1 0 1.749378 3.836237 -0.770560 23 1 0 1.834387 2.118673 1.819476 24 1 0 3.278272 1.122021 1.897634 25 1 0 1.921917 -0.939019 1.841710 26 1 0 1.415765 0.090681 3.168002 27 8 0 -0.748661 1.126084 1.949285 28 1 0 -0.786484 1.131663 2.912004 29 1 0 -0.488691 -0.928923 1.880988 30 1 0 0.420588 -0.969809 -0.342072 31 1 0 -1.014188 0.050218 -0.352853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524715 0.000000 3 C 2.513934 1.529503 0.000000 4 C 2.943512 2.549418 1.534179 0.000000 5 C 2.552073 3.007579 2.549026 1.541366 0.000000 6 C 1.534743 2.545888 2.940292 2.506122 1.541242 7 H 2.146642 3.471694 3.931615 3.467251 2.181023 8 H 2.150655 2.824224 3.340567 2.777080 2.170033 9 H 2.750369 3.310424 2.745609 2.139265 1.100557 10 C 3.969952 4.506015 3.966700 2.610709 1.569200 11 C 5.089409 5.374006 4.431624 3.055979 2.543856 12 H 5.333141 5.308563 4.183999 2.790413 2.865102 13 H 5.126525 5.452521 4.441055 3.316708 2.745485 14 H 6.029699 6.401479 5.508175 4.092042 3.499207 15 C 4.431466 5.370489 5.086573 3.943658 2.543533 16 H 4.431600 5.443582 5.122528 4.184978 2.741991 17 H 4.189026 5.306659 5.332199 4.319192 2.867755 18 H 5.509383 6.399140 6.026079 4.764799 3.498424 19 C 4.589378 4.968283 4.583339 3.150464 2.582516 20 H 4.789262 4.826220 4.291253 2.847640 2.858832 21 H 5.621078 6.056917 5.618681 4.142247 3.528801 22 H 4.288977 4.812221 4.770315 3.531195 2.852126 23 H 3.337001 2.823275 2.150896 1.093579 2.167563 24 H 3.937704 3.478032 2.149488 1.091691 2.182659 25 H 2.805380 2.141447 1.096873 2.167532 2.831743 26 H 3.461883 2.160934 1.096473 2.172128 3.498499 27 O 2.380999 1.439187 2.457219 3.051978 3.647004 28 H 3.227433 1.970415 2.627511 3.370461 4.279614 29 H 2.151263 1.097732 2.159324 3.487657 3.969690 30 H 1.095912 2.136232 2.803412 3.367909 2.833273 31 H 1.093094 2.143932 3.452889 3.926116 3.498300 6 7 8 9 10 6 C 0.000000 7 H 1.091677 0.000000 8 H 1.093213 1.755916 0.000000 9 H 2.140017 2.489586 3.052349 0.000000 10 C 2.612081 2.825982 2.886418 2.139603 0.000000 11 C 3.944309 4.226411 4.302851 2.697449 1.541876 12 H 4.320679 4.829907 4.553311 3.159635 2.201037 13 H 4.184178 4.394991 4.777654 2.441420 2.189150 14 H 4.766133 4.897565 5.032242 3.667241 2.177071 15 C 3.051524 2.667487 3.464724 2.703382 1.541764 16 H 3.301870 2.824683 3.992447 2.445287 2.189419 17 H 2.790035 2.141044 3.061665 3.173459 2.200223 18 H 4.090740 3.699281 4.370731 3.668822 2.176729 19 C 3.157707 3.466776 2.855358 3.485333 1.539718 20 H 3.551351 4.126364 3.138962 3.829084 2.194175 21 H 4.144076 4.280140 3.856240 4.297625 2.173464 22 H 2.849092 3.056942 2.273583 3.827291 2.193771 23 H 2.771576 3.779095 2.594204 3.050188 2.884221 24 H 3.468280 4.322869 3.783476 2.492531 2.823086 25 H 3.365847 4.183217 4.029942 2.578716 4.259340 26 H 3.932244 4.966593 4.153490 3.750850 4.774316 27 O 2.992208 3.949647 2.706798 4.282906 4.902831 28 H 3.856354 4.859410 3.563785 4.894329 5.510337 29 H 3.482227 4.278856 3.831006 4.069455 5.512195 30 H 2.165606 2.460427 3.056481 2.582929 4.261465 31 H 2.171585 2.484349 2.461757 3.756941 4.775503 11 12 13 14 15 11 C 0.000000 12 H 1.091224 0.000000 13 H 1.094315 1.768124 0.000000 14 H 1.093271 1.759671 1.765685 0.000000 15 C 2.485792 3.461511 2.773388 2.669772 0.000000 16 H 2.777737 3.807221 2.617350 3.064299 1.094370 17 H 3.460656 4.340074 3.804799 3.665711 1.091063 18 H 2.665776 3.665298 3.052210 2.382247 1.093304 19 C 2.505529 2.742560 3.472263 2.770111 2.504872 20 H 2.770068 2.557675 3.769999 3.151080 3.475208 21 H 2.729042 3.042618 3.752425 2.541276 2.722306 22 H 3.475672 3.770658 4.340601 3.766478 2.775012 23 H 3.475018 3.076468 4.011164 4.375503 4.296814 24 H 2.671514 2.134101 2.847326 3.698810 4.228583 25 H 4.535516 4.390949 4.275342 5.627241 5.212597 26 H 5.066414 4.602184 5.124936 6.121704 6.025570 27 O 5.896776 5.726432 6.216284 6.841661 5.861236 28 H 6.341539 6.015898 6.665611 7.302214 6.605252 29 H 6.303294 6.227403 6.260467 7.356137 6.299570 30 H 5.211995 5.549866 5.018562 6.164430 4.537543 31 H 6.025967 6.305899 6.118783 6.906572 5.067737 16 17 18 19 20 16 H 0.000000 17 H 1.768150 0.000000 18 H 1.765799 1.759929 0.000000 19 C 3.471830 2.737169 2.773072 0.000000 20 H 4.340892 3.769033 3.765166 1.091955 0.000000 21 H 3.749127 3.025777 2.538460 1.093720 1.761749 22 H 3.771324 2.558617 3.164816 1.091864 1.766761 23 H 4.773112 4.541289 5.028406 2.845974 2.276671 24 H 4.404357 4.830348 4.896514 3.451951 3.038343 25 H 5.018390 5.555172 6.162420 5.172671 5.005462 26 H 6.116578 6.308620 6.904814 5.211612 4.711027 27 O 6.175631 5.665067 6.814262 4.914945 4.625323 28 H 6.924896 6.494971 7.524988 5.462206 5.000610 29 H 6.250983 6.225826 7.353160 6.056455 5.908520 30 H 4.268320 4.401849 5.628737 5.177174 5.459822 31 H 5.117832 4.609555 6.125248 5.213735 5.459253 21 22 23 24 25 21 H 0.000000 22 H 1.762067 0.000000 23 H 3.853942 3.108945 0.000000 24 H 4.273510 4.101676 1.756197 0.000000 25 H 6.151969 5.445805 3.059026 2.467937 0.000000 26 H 6.220549 5.445435 2.471137 2.479199 1.753717 27 O 5.993078 4.580686 2.770238 4.027266 3.377605 28 H 6.523364 5.225571 3.006122 4.189425 3.573330 29 H 7.142006 5.894609 3.832534 4.289133 2.410949 30 H 6.153245 5.004734 4.026144 4.190274 2.650253 31 H 6.218262 4.705924 4.136654 4.963736 3.796763 26 27 28 29 30 26 H 0.000000 27 O 2.691110 0.000000 28 H 2.449302 0.963477 0.000000 29 H 2.514547 2.072512 2.323293 0.000000 30 H 3.799425 3.318166 4.057365 2.402177 0.000000 31 H 4.278169 2.554963 3.446834 2.494978 1.760441 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 -1.804727 1.268144 -0.606007 2 6 0 -2.597524 0.011530 -0.263737 3 6 0 -1.807025 -1.245677 -0.629687 4 6 0 -0.394909 -1.250766 -0.030017 5 6 0 0.405452 0.004350 -0.429912 6 6 0 -0.390712 1.255268 -0.009491 7 1 0 0.125172 2.164670 -0.323515 8 1 0 -0.470004 1.293646 1.080167 9 1 0 0.461560 0.012540 -1.529008 10 6 0 1.896996 -0.003647 0.057549 11 6 0 2.622998 -1.239496 -0.510763 12 1 0 2.237984 -2.172659 -0.096346 13 1 0 2.526584 -1.287923 -1.599747 14 1 0 3.689434 -1.193866 -0.274389 15 6 0 2.624800 1.246064 -0.476829 16 1 0 2.521841 1.329167 -1.563171 17 1 0 2.246096 2.166911 -0.030689 18 1 0 3.692477 1.188241 -0.248714 19 6 0 2.010659 -0.024099 1.592930 20 1 0 1.550288 -0.916170 2.022619 21 1 0 3.062738 -0.022218 1.891846 22 1 0 1.539739 0.850399 2.046419 23 1 0 -0.476464 -1.300467 1.059384 24 1 0 0.119373 -2.158097 -0.352592 25 1 0 -1.746940 -1.304481 -1.723333 26 1 0 -2.359284 -2.135819 -0.305788 27 8 0 -2.883009 0.068954 1.145681 28 1 0 -3.404964 -0.704808 1.384728 29 1 0 -3.545222 0.021617 -0.817617 30 1 0 -1.744333 1.345645 -1.697505 31 1 0 -2.358057 2.142017 -0.252414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9711079 0.6634209 0.6179856 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 695.3562590990 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= 3.55D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000293 -0.000035 0.000138 Ang= 0.04 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488366647 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0047 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 -0.000027498 -0.000036828 0.000212160 2 6 -0.000628346 0.000861898 -0.000077993 3 6 0.000070552 -0.000342985 0.000176510 4 6 -0.000061289 0.000060087 -0.000163376 5 6 0.000370493 0.000473891 -0.000210262 6 6 0.000058264 0.000031417 -0.000014890 7 1 0.000003579 0.000086316 0.000037842 8 1 -0.000001036 -0.000110116 -0.000065355 9 1 -0.000063960 -0.000090305 0.000033605 10 6 -0.000352700 -0.000426539 0.000309283 11 6 -0.000239181 0.000026629 -0.000232715 12 1 0.000092659 0.000037323 -0.000049992 13 1 0.000055438 0.000078562 0.000056232 14 1 0.000052355 -0.000033022 0.000102173 15 6 0.000134143 -0.000015588 0.000320238 16 1 -0.000036731 0.000104075 -0.000065689 17 1 0.000046544 0.000024905 -0.000080810 18 1 -0.000097877 -0.000026585 -0.000091952 19 6 0.000122929 -0.000296442 -0.000100536 20 1 -0.000026950 0.000085585 -0.000045217 21 1 -0.000067923 0.000034475 0.000054669 22 1 0.000058554 0.000098692 0.000039002 23 1 0.000131076 -0.000019539 0.000028704 24 1 -0.000087973 -0.000002807 0.000017038 25 1 0.000003018 0.000179448 0.000038166 26 1 0.000024779 -0.000007684 -0.000041799 27 8 0.000342404 -0.000905667 -0.000034580 28 1 0.000107326 0.000162119 -0.000062069 29 1 -0.000020482 -0.000047482 0.000006918 30 1 -0.000051981 0.000083954 0.000032675 31 1 0.000089813 -0.000067785 -0.000127980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905667 RMS 0.000201572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855775 RMS 0.000090766 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= -9.41D-06 DEPred=-9.16D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 8.4853D-01 1.4333D-01 Trust test= 1.03D+00 RLast= 4.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00230 0.00243 0.00356 0.00399 Eigenvalues --- 0.00482 0.00499 0.00585 0.01809 0.01901 Eigenvalues --- 0.03372 0.03684 0.03817 0.04384 0.04570 Eigenvalues --- 0.04708 0.04770 0.04855 0.04894 0.05188 Eigenvalues --- 0.05266 0.05278 0.05322 0.05376 0.05413 Eigenvalues --- 0.05499 0.05508 0.05516 0.05900 0.06270 Eigenvalues --- 0.06471 0.07915 0.08172 0.08232 0.08323 Eigenvalues --- 0.08337 0.08427 0.09507 0.12287 0.13638 Eigenvalues --- 0.14454 0.15008 0.15709 0.15940 0.15973 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.16075 0.16314 0.16798 0.19904 Eigenvalues --- 0.20703 0.26265 0.27036 0.27486 0.27572 Eigenvalues --- 0.27907 0.28134 0.28286 0.28603 0.28820 Eigenvalues --- 0.29535 0.31487 0.31878 0.31910 0.31991 Eigenvalues --- 0.32015 0.32078 0.32179 0.32181 0.32183 Eigenvalues --- 0.32184 0.32186 0.32217 0.32272 0.32283 Eigenvalues --- 0.32291 0.32330 0.32391 0.32828 0.35898 Eigenvalues --- 0.51325 0.59820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.93982430D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53886 -0.27892 -0.46084 0.14952 0.05138 Iteration 1 RMS(Cart)= 0.00354115 RMS(Int)= 0.00004038 Iteration 2 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88129 -0.00006 -0.00015 -0.00030 -0.00045 2.88084 R2 2.90024 0.00007 -0.00006 0.00019 0.00013 2.90037 R3 2.07097 -0.00010 0.00007 -0.00013 -0.00006 2.07091 R4 2.06565 -0.00005 0.00049 -0.00040 0.00010 2.06574 R5 2.89034 0.00017 0.00013 -0.00020 -0.00006 2.89028 R6 2.71967 -0.00086 0.00019 -0.00095 -0.00076 2.71890 R7 2.07441 0.00005 0.00073 -0.00036 0.00037 2.07478 R8 2.89918 0.00011 0.00006 0.00033 0.00039 2.89957 R9 2.07279 -0.00017 0.00034 -0.00050 -0.00016 2.07263 R10 2.07203 -0.00004 0.00052 -0.00032 0.00021 2.07224 R11 2.91276 -0.00004 -0.00042 0.00025 -0.00017 2.91259 R12 2.06657 -0.00006 0.00025 -0.00024 0.00001 2.06658 R13 2.06300 -0.00007 0.00044 -0.00039 0.00004 2.06304 R14 2.91252 -0.00003 -0.00043 0.00020 -0.00023 2.91229 R15 2.07975 0.00004 0.00035 -0.00008 0.00027 2.08002 R16 2.96536 -0.00046 -0.00081 -0.00007 -0.00089 2.96447 R17 2.06297 -0.00004 0.00049 -0.00046 0.00003 2.06301 R18 2.06587 -0.00011 0.00020 -0.00021 -0.00002 2.06586 R19 2.91372 -0.00009 -0.00015 -0.00015 -0.00030 2.91342 R20 2.91351 -0.00009 0.00001 -0.00033 -0.00032 2.91320 R21 2.90965 -0.00011 -0.00028 -0.00007 -0.00035 2.90929 R22 2.06211 -0.00003 0.00041 -0.00033 0.00008 2.06219 R23 2.06796 -0.00006 0.00025 -0.00026 -0.00001 2.06795 R24 2.06598 -0.00004 0.00025 -0.00013 0.00012 2.06610 R25 2.06806 -0.00009 0.00028 -0.00030 -0.00002 2.06804 R26 2.06181 0.00000 0.00043 -0.00026 0.00017 2.06198 R27 2.06605 -0.00005 0.00023 -0.00013 0.00010 2.06615 R28 2.06350 -0.00003 0.00031 -0.00026 0.00005 2.06355 R29 2.06683 -0.00004 0.00025 -0.00017 0.00008 2.06691 R30 2.06332 -0.00005 0.00027 -0.00015 0.00012 2.06344 R31 1.82071 -0.00006 -0.00036 0.00014 -0.00022 1.82049 A1 1.96589 0.00005 -0.00006 0.00032 0.00026 1.96616 A2 1.88653 -0.00004 0.00012 -0.00039 -0.00027 1.88626 A3 1.89975 0.00008 0.00043 0.00038 0.00081 1.90056 A4 1.91445 0.00000 -0.00035 0.00014 -0.00021 1.91424 A5 1.92556 -0.00006 0.00018 -0.00011 0.00007 1.92562 A6 1.86872 -0.00003 -0.00033 -0.00037 -0.00071 1.86802 A7 1.93370 -0.00006 0.00010 -0.00021 -0.00010 1.93360 A8 1.86512 0.00012 0.00021 0.00022 0.00044 1.86556 A9 1.90504 0.00001 0.00012 0.00011 0.00022 1.90527 A10 1.94941 -0.00004 0.00003 0.00002 0.00004 1.94945 A11 1.91031 -0.00001 0.00048 -0.00048 0.00000 1.91031 A12 1.89918 -0.00002 -0.00097 0.00036 -0.00060 1.89858 A13 1.96592 -0.00002 -0.00003 0.00025 0.00023 1.96615 A14 1.88697 0.00007 0.00070 -0.00017 0.00053 1.88750 A15 1.91379 0.00001 0.00026 -0.00008 0.00017 1.91396 A16 1.91678 -0.00006 -0.00064 0.00000 -0.00064 1.91614 A17 1.92350 0.00001 0.00014 0.00004 0.00018 1.92368 A18 1.85313 -0.00001 -0.00044 -0.00007 -0.00051 1.85262 A19 1.95393 0.00000 0.00002 0.00023 0.00025 1.95419 A20 1.89746 0.00003 0.00040 0.00036 0.00076 1.89822 A21 1.89744 -0.00003 -0.00019 -0.00046 -0.00065 1.89679 A22 1.91154 0.00002 0.00001 0.00019 0.00020 1.91173 A23 1.93425 0.00002 -0.00004 0.00012 0.00008 1.93433 A24 1.86681 -0.00004 -0.00020 -0.00047 -0.00067 1.86614 A25 1.89853 0.00001 0.00024 -0.00033 -0.00009 1.89843 A26 1.86673 -0.00004 -0.00015 -0.00019 -0.00034 1.86639 A27 1.99195 0.00007 -0.00011 0.00049 0.00039 1.99233 A28 1.86786 -0.00003 -0.00022 -0.00041 -0.00063 1.86723 A29 1.99370 -0.00006 0.00018 -0.00004 0.00015 1.99384 A30 1.83569 0.00004 0.00001 0.00043 0.00044 1.83613 A31 1.95705 0.00001 -0.00013 0.00018 0.00006 1.95711 A32 1.89293 0.00003 -0.00006 0.00003 -0.00003 1.89291 A33 1.89683 -0.00004 -0.00002 0.00001 0.00000 1.89683 A34 1.93214 -0.00004 -0.00014 0.00001 -0.00013 1.93201 A35 1.91543 0.00006 0.00043 0.00007 0.00050 1.91593 A36 1.86685 -0.00003 -0.00008 -0.00034 -0.00042 1.86643 A37 1.91468 0.00008 -0.00037 0.00107 0.00071 1.91538 A38 1.91442 -0.00001 -0.00001 0.00045 0.00044 1.91486 A39 1.96060 0.00002 0.00025 0.00014 0.00039 1.96099 A40 1.87514 -0.00002 0.00038 -0.00099 -0.00060 1.87454 A41 1.89879 -0.00005 -0.00012 -0.00008 -0.00020 1.89859 A42 1.89816 -0.00001 -0.00013 -0.00067 -0.00080 1.89736 A43 1.95985 0.00007 0.00032 0.00014 0.00046 1.96031 A44 1.93989 0.00010 0.00007 0.00038 0.00045 1.94035 A45 1.92427 0.00010 0.00054 0.00011 0.00065 1.92492 A46 1.88493 -0.00008 0.00002 -0.00020 -0.00018 1.88475 A47 1.87313 -0.00013 -0.00086 -0.00028 -0.00114 1.87199 A48 1.87858 -0.00009 -0.00016 -0.00018 -0.00033 1.87824 A49 1.94035 0.00010 0.00046 0.00032 0.00078 1.94113 A50 1.95901 0.00006 0.00006 0.00001 0.00007 1.95908 A51 1.92390 0.00013 0.00048 0.00013 0.00061 1.92450 A52 1.88511 -0.00008 -0.00005 -0.00015 -0.00020 1.88491 A53 1.87864 -0.00009 -0.00021 -0.00009 -0.00030 1.87834 A54 1.87369 -0.00013 -0.00080 -0.00025 -0.00104 1.87264 A55 1.95209 0.00010 0.00035 0.00032 0.00067 1.95276 A56 1.92146 0.00007 0.00025 0.00013 0.00038 1.92183 A57 1.95162 0.00011 0.00016 0.00029 0.00045 1.95207 A58 1.87487 -0.00009 -0.00039 -0.00024 -0.00062 1.87425 A59 1.88498 -0.00010 0.00004 -0.00035 -0.00031 1.88467 A60 1.87548 -0.00010 -0.00047 -0.00020 -0.00067 1.87481 A61 1.89483 0.00015 0.00012 0.00008 0.00020 1.89503 D1 -0.91418 -0.00001 0.00002 0.00016 0.00018 -0.91400 D2 1.21316 -0.00002 0.00025 0.00020 0.00045 1.21361 D3 -3.01896 0.00003 -0.00071 0.00081 0.00010 -3.01886 D4 1.20378 -0.00001 -0.00037 0.00026 -0.00011 1.20367 D5 -2.95207 -0.00002 -0.00015 0.00030 0.00016 -2.95191 D6 -0.90100 0.00003 -0.00110 0.00091 -0.00019 -0.90119 D7 -3.05546 -0.00002 -0.00047 -0.00019 -0.00066 -3.05612 D8 -0.92812 -0.00003 -0.00025 -0.00014 -0.00039 -0.92851 D9 1.12295 0.00001 -0.00121 0.00047 -0.00074 1.12221 D10 0.96890 0.00000 0.00015 0.00007 0.00022 0.96912 D11 3.10787 -0.00002 -0.00016 0.00023 0.00006 3.10793 D12 -1.15168 -0.00005 -0.00030 -0.00015 -0.00045 -1.15213 D13 -1.13308 0.00002 0.00028 0.00026 0.00053 -1.13255 D14 1.00588 0.00000 -0.00003 0.00042 0.00038 1.00626 D15 3.02951 -0.00004 -0.00017 0.00004 -0.00013 3.02939 D16 3.09564 0.00009 0.00079 0.00070 0.00149 3.09712 D17 -1.04858 0.00007 0.00048 0.00085 0.00134 -1.04725 D18 0.97505 0.00004 0.00035 0.00048 0.00083 0.97588 D19 0.91703 0.00002 -0.00035 -0.00028 -0.00062 0.91640 D20 -1.20418 0.00006 0.00000 -0.00033 -0.00033 -1.20451 D21 3.06583 0.00002 0.00000 -0.00011 -0.00011 3.06573 D22 -1.16015 -0.00006 -0.00070 -0.00044 -0.00113 -1.16128 D23 3.00183 -0.00003 -0.00035 -0.00049 -0.00084 3.00099 D24 0.98866 -0.00006 -0.00035 -0.00027 -0.00062 0.98804 D25 3.01868 -0.00001 0.00017 -0.00058 -0.00041 3.01827 D26 0.89747 0.00003 0.00052 -0.00064 -0.00012 0.89736 D27 -1.11570 0.00000 0.00052 -0.00042 0.00011 -1.11559 D28 3.11601 0.00013 0.01291 0.01356 0.02647 -3.14071 D29 -1.04976 0.00011 0.01318 0.01347 0.02665 -1.02311 D30 1.06109 0.00006 0.01315 0.01313 0.02628 1.08737 D31 -0.97161 -0.00003 0.00047 0.00012 0.00059 -0.97103 D32 1.14250 0.00002 0.00077 0.00074 0.00151 1.14401 D33 -3.11432 -0.00003 0.00064 0.00013 0.00077 -3.11355 D34 1.13257 0.00000 0.00089 0.00007 0.00097 1.13354 D35 -3.03650 0.00005 0.00119 0.00070 0.00189 -3.03461 D36 -1.01013 0.00001 0.00106 0.00009 0.00115 -1.00898 D37 -3.11499 -0.00003 0.00006 0.00001 0.00007 -3.11492 D38 -1.00087 0.00001 0.00035 0.00064 0.00099 -0.99988 D39 1.02550 -0.00003 0.00022 0.00003 0.00025 1.02575 D40 0.97624 0.00001 -0.00002 -0.00041 -0.00043 0.97580 D41 -1.03560 0.00005 0.00019 0.00033 0.00053 -1.03507 D42 -3.05808 -0.00001 0.00034 -0.00035 -0.00001 -3.05809 D43 -1.12973 -0.00005 -0.00055 -0.00114 -0.00169 -1.13142 D44 -3.14156 0.00000 -0.00033 -0.00040 -0.00073 3.14089 D45 1.11914 -0.00007 -0.00018 -0.00108 -0.00127 1.11787 D46 3.09790 -0.00002 -0.00028 -0.00075 -0.00104 3.09687 D47 1.08607 0.00002 -0.00007 -0.00001 -0.00008 1.08599 D48 -0.93642 -0.00004 0.00008 -0.00069 -0.00061 -0.93703 D49 -0.97521 0.00003 -0.00023 0.00035 0.00012 -0.97509 D50 -3.09177 0.00001 0.00003 0.00018 0.00021 -3.09157 D51 1.13467 0.00004 -0.00005 0.00054 0.00049 1.13516 D52 1.03589 -0.00002 -0.00040 -0.00025 -0.00065 1.03524 D53 -1.08068 -0.00005 -0.00014 -0.00042 -0.00056 -1.08124 D54 -3.13742 -0.00002 -0.00021 -0.00006 -0.00027 -3.13769 D55 3.06009 -0.00002 -0.00044 0.00000 -0.00044 3.05965 D56 0.94352 -0.00004 -0.00017 -0.00018 -0.00035 0.94317 D57 -1.11322 -0.00002 -0.00025 0.00019 -0.00006 -1.11328 D58 1.01903 -0.00001 0.00195 0.00035 0.00230 1.02133 D59 3.07482 0.00001 0.00219 0.00006 0.00225 3.07707 D60 -1.09516 -0.00001 0.00219 -0.00039 0.00180 -1.09336 D61 -3.06428 0.00002 0.00235 0.00028 0.00263 -3.06164 D62 -1.00849 0.00003 0.00260 -0.00001 0.00258 -1.00590 D63 1.10472 0.00002 0.00259 -0.00046 0.00213 1.10685 D64 -1.02147 -0.00002 0.00218 0.00004 0.00222 -1.01924 D65 1.03432 0.00000 0.00243 -0.00026 0.00217 1.03650 D66 -3.13565 -0.00002 0.00242 -0.00070 0.00172 -3.13393 D67 -1.16868 -0.00004 0.00197 -0.00354 -0.00157 -1.17025 D68 0.94504 -0.00002 0.00228 -0.00344 -0.00117 0.94388 D69 3.02672 0.00001 0.00248 -0.00335 -0.00087 3.02585 D70 3.03440 -0.00005 0.00196 -0.00411 -0.00214 3.03226 D71 -1.13506 -0.00003 0.00226 -0.00400 -0.00174 -1.13680 D72 0.94662 -0.00001 0.00247 -0.00391 -0.00144 0.94518 D73 0.98235 0.00000 0.00197 -0.00273 -0.00076 0.98159 D74 3.09607 0.00002 0.00227 -0.00263 -0.00036 3.09572 D75 -1.10543 0.00005 0.00247 -0.00254 -0.00006 -1.10549 D76 -0.93711 -0.00002 0.00236 0.00143 0.00378 -0.93333 D77 1.17657 -0.00001 0.00266 0.00147 0.00413 1.18070 D78 -3.01893 -0.00005 0.00201 0.00126 0.00327 -3.01566 D79 1.14315 0.00006 0.00214 0.00239 0.00453 1.14768 D80 -3.02635 0.00007 0.00244 0.00244 0.00487 -3.02148 D81 -0.93866 0.00003 0.00179 0.00222 0.00401 -0.93465 D82 -3.08757 -0.00002 0.00214 0.00140 0.00354 -3.08403 D83 -0.97388 -0.00002 0.00244 0.00144 0.00388 -0.97000 D84 1.11380 -0.00006 0.00179 0.00123 0.00302 1.11682 D85 1.06531 0.00003 0.00132 0.00237 0.00369 1.06899 D86 -3.13485 0.00003 0.00123 0.00236 0.00359 -3.13126 D87 -1.05136 0.00002 0.00090 0.00238 0.00329 -1.04807 D88 -1.05797 -0.00004 0.00171 0.00097 0.00268 -1.05530 D89 1.02506 -0.00005 0.00161 0.00097 0.00258 1.02763 D90 3.10855 -0.00006 0.00129 0.00099 0.00228 3.11082 D91 -3.09536 0.00002 0.00138 0.00256 0.00395 -3.09142 D92 -1.01233 0.00001 0.00129 0.00256 0.00385 -1.00849 D93 1.07116 0.00000 0.00096 0.00258 0.00355 1.07470 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.029885 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-5.268688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018335 -0.012679 0.001608 2 6 0 0.012376 -0.020793 1.526050 3 6 0 1.439496 0.019542 2.074663 4 6 0 2.265801 1.171633 1.487938 5 6 0 2.299090 1.131139 -0.052444 6 6 0 0.851147 1.137812 -0.580142 7 1 0 0.836920 1.058634 -1.668869 8 1 0 0.368247 2.084349 -0.323296 9 1 0 2.741032 0.164441 -0.338306 10 6 0 3.226713 2.216037 -0.703158 11 6 0 4.669839 2.043698 -0.188794 12 1 0 4.760583 2.270697 0.874736 13 1 0 5.026715 1.021511 -0.347825 14 1 0 5.345663 2.716971 -0.722967 15 6 0 3.256469 2.025155 -2.232602 16 1 0 3.529177 0.999208 -2.498476 17 1 0 2.294128 2.248968 -2.695654 18 1 0 3.996821 2.691752 -2.683117 19 6 0 2.757954 3.649377 -0.393381 20 1 0 2.765984 3.857525 0.678549 21 1 0 3.422659 4.374194 -0.872051 22 1 0 1.748518 3.836090 -0.765512 23 1 0 1.832761 2.119501 1.819535 24 1 0 3.275783 1.122467 1.899470 25 1 0 1.921436 -0.938232 1.843694 26 1 0 1.412378 0.091333 3.168557 27 8 0 -0.751853 1.123202 1.947147 28 1 0 -0.770669 1.142155 2.910139 29 1 0 -0.489698 -0.930914 1.879668 30 1 0 0.422846 -0.971485 -0.341925 31 1 0 -1.012942 0.046308 -0.356098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524475 0.000000 3 C 2.513622 1.529469 0.000000 4 C 2.943276 2.549756 1.534385 0.000000 5 C 2.552075 3.007931 2.549340 1.541274 0.000000 6 C 1.534809 2.545967 2.940182 2.505862 1.541119 7 H 2.146692 3.471677 3.931519 3.466973 2.180832 8 H 2.150705 2.824597 3.340840 2.777469 2.170282 9 H 2.749544 3.309940 2.745435 2.139030 1.100697 10 C 3.969579 4.506078 3.966740 2.610562 1.568731 11 C 5.089345 5.375386 4.433459 3.057994 2.543975 12 H 5.335267 5.312307 4.187737 2.794261 2.866566 13 H 5.125966 5.453568 4.443032 3.318918 2.745762 14 H 6.029629 6.402920 5.510082 4.094109 3.499439 15 C 4.430573 5.370057 5.086886 3.943646 2.543409 16 H 4.427228 5.441057 5.122511 4.185374 2.741094 17 H 4.191599 5.308577 5.334479 4.320174 2.869866 18 H 5.509087 6.399280 6.026365 4.764965 3.498320 19 C 4.590445 4.969162 4.583151 3.149729 2.582309 20 H 4.794403 4.831352 4.294044 2.849440 2.861035 21 H 5.621153 6.057791 5.619524 4.142978 3.528678 22 H 4.288942 4.810508 4.767402 3.527740 2.851027 23 H 3.338142 2.825030 2.151644 1.093587 2.167631 24 H 3.937183 3.477976 2.149206 1.091714 2.182653 25 H 2.805659 2.141752 1.096788 2.167182 2.832005 26 H 3.461754 2.161113 1.096582 2.172523 3.498900 27 O 2.380869 1.438782 2.456896 3.052778 3.647832 28 H 3.227340 1.970105 2.615934 3.353159 4.266198 29 H 2.151363 1.097927 2.159440 3.488112 3.970196 30 H 1.095880 2.135797 2.802787 3.367171 2.832864 31 H 1.093145 2.144355 3.453081 3.926446 3.498374 6 7 8 9 10 6 C 0.000000 7 H 1.091695 0.000000 8 H 1.093204 1.755652 0.000000 9 H 2.139533 2.489100 3.052275 0.000000 10 C 2.611707 2.825471 2.886600 2.139638 0.000000 11 C 3.944134 4.225191 4.303886 2.697083 1.541715 12 H 4.322474 4.830543 4.556601 3.160122 2.201248 13 H 4.183643 4.393281 4.778237 2.441108 2.189330 14 H 4.766006 4.896282 5.033350 3.667080 2.177448 15 C 3.050176 2.665741 3.462770 2.704864 1.541597 16 H 3.297130 2.817805 3.987533 2.446292 2.189824 17 H 2.791460 2.143510 3.060097 3.178374 2.200191 18 H 4.090537 3.698748 4.370839 3.669119 2.177064 19 C 3.158916 3.468313 2.857433 3.485412 1.539532 20 H 3.556365 4.131035 3.145947 3.830598 2.194508 21 H 4.143917 4.279475 3.856676 4.297850 2.173605 22 H 2.849620 3.059628 2.273608 3.827348 2.193973 23 H 2.772314 3.779695 2.595720 3.050163 2.883816 24 H 3.468079 4.322635 3.784135 2.492271 2.823469 25 H 3.366074 4.183509 4.030414 2.578517 4.259062 26 H 3.932282 4.966640 4.153958 3.750834 4.774553 27 O 2.992827 3.950183 2.708014 4.282846 4.903814 28 H 3.848684 4.853724 3.555273 4.882660 5.494379 29 H 3.482550 4.279057 3.831571 4.069008 5.512349 30 H 2.165485 2.460411 3.056379 2.581536 4.260570 31 H 2.171729 2.483981 2.462189 3.755874 4.775233 11 12 13 14 15 11 C 0.000000 12 H 1.091265 0.000000 13 H 1.094311 1.768035 0.000000 14 H 1.093332 1.759015 1.765515 0.000000 15 C 2.484977 3.460953 2.773708 2.668771 0.000000 16 H 2.779694 3.809410 2.620766 3.066392 1.094361 17 H 3.459840 4.339534 3.806046 3.663658 1.091151 18 H 2.663564 3.663186 3.050241 2.379537 1.093359 19 C 2.505068 2.742152 3.472036 2.770243 2.503867 20 H 2.768920 2.556352 3.769261 3.149581 3.474616 21 H 2.730112 3.044011 3.753437 2.542943 2.719688 22 H 3.475542 3.770066 4.340840 3.767452 2.775924 23 H 3.476801 3.080202 4.013026 4.377416 4.296005 24 H 2.674492 2.138491 2.850665 3.701895 4.229568 25 H 4.536147 4.392819 4.276226 5.627929 5.213460 26 H 5.068983 4.606703 5.127729 6.124432 6.026015 27 O 5.899517 5.731820 6.218448 6.844656 5.860927 28 H 6.325765 6.000935 6.651207 7.286222 6.591307 29 H 6.304575 6.231023 6.261350 7.357459 6.299435 30 H 5.210732 5.550493 5.016740 6.163119 4.536952 31 H 6.025907 6.308442 6.117888 6.906439 5.066061 16 17 18 19 20 16 H 0.000000 17 H 1.768086 0.000000 18 H 1.765640 1.759369 0.000000 19 C 3.471255 2.734364 2.773937 0.000000 20 H 4.341190 3.767672 3.764941 1.091981 0.000000 21 H 3.747951 3.019222 2.537761 1.093763 1.761400 22 H 3.771182 2.557752 3.168845 1.091927 1.766637 23 H 4.772641 4.540545 5.028369 2.844908 2.278921 24 H 4.406965 4.831959 4.897209 3.451172 3.038271 25 H 5.019257 5.559030 6.162468 5.172081 5.007005 26 H 6.117217 6.310455 6.905331 5.211301 4.713448 27 O 6.173019 5.665770 6.815394 4.917152 4.632606 28 H 6.911023 6.484053 7.510973 5.445236 4.986095 29 H 6.248590 6.228555 7.353336 6.057480 5.913653 30 H 4.264228 4.406025 5.627946 5.177620 5.463607 31 H 5.111619 4.611067 6.124631 5.215665 5.465908 21 22 23 24 25 21 H 0.000000 22 H 1.761719 0.000000 23 H 3.854355 3.104229 0.000000 24 H 4.275118 4.098588 1.755785 0.000000 25 H 6.152301 5.443528 3.059113 2.466545 0.000000 26 H 6.221787 5.441791 2.471851 2.479132 1.753399 27 O 5.995280 4.579316 2.772928 4.027919 3.377378 28 H 6.506539 5.207111 2.987051 4.170805 3.565494 29 H 7.143015 5.893294 3.834379 4.289011 2.411413 30 H 6.152739 5.004958 4.026656 4.189002 2.650247 31 H 6.218630 4.706987 4.138784 4.963756 3.797233 26 27 28 29 30 26 H 0.000000 27 O 2.690816 0.000000 28 H 2.436535 0.963363 0.000000 29 H 2.514780 2.071876 2.332044 0.000000 30 H 3.798979 3.317752 4.058063 2.402052 0.000000 31 H 4.278715 2.555935 3.453677 2.495475 1.759997 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 -1.804754 1.268448 -0.605339 2 6 0 -2.598060 0.012294 -0.263626 3 6 0 -1.807886 -1.245055 -0.629654 4 6 0 -0.395388 -1.250672 -0.030357 5 6 0 0.405279 0.004347 -0.429587 6 6 0 -0.390700 1.255093 -0.008754 7 1 0 0.125379 2.164491 -0.322531 8 1 0 -0.470009 1.293716 1.080884 9 1 0 0.460515 0.013197 -1.528862 10 6 0 1.896554 -0.003928 0.057186 11 6 0 2.624062 -1.237287 -0.514165 12 1 0 2.241596 -2.172188 -0.101201 13 1 0 2.527007 -1.284146 -1.603156 14 1 0 3.690745 -1.191075 -0.278733 15 6 0 2.623814 1.247361 -0.473749 16 1 0 2.517934 1.336239 -1.559344 17 1 0 2.247709 2.166618 -0.021952 18 1 0 3.692221 1.188278 -0.249137 19 6 0 2.011354 -0.027748 1.592247 20 1 0 1.555226 -0.922626 2.020691 21 1 0 3.063553 -0.022279 1.890854 22 1 0 1.537506 0.843701 2.048699 23 1 0 -0.475761 -1.301906 1.059069 24 1 0 0.118161 -2.158022 -0.354120 25 1 0 -1.747486 -1.304271 -1.723176 26 1 0 -2.360401 -2.135292 -0.306085 27 8 0 -2.884476 0.069152 1.145212 28 1 0 -3.386306 -0.716424 1.388327 29 1 0 -3.545856 0.022727 -0.817717 30 1 0 -1.744067 1.345842 -1.696796 31 1 0 -2.357526 2.143087 -0.252616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9715939 0.6633433 0.6179002 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 695.3724963061 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= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000690 -0.000086 -0.000065 Ang= -0.08 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488374778 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0047 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 -0.000018394 -0.000057387 0.000045373 2 6 -0.000627387 0.000685312 0.000103102 3 6 0.000141704 -0.000258125 0.000104069 4 6 0.000041468 0.000081264 -0.000008124 5 6 0.000288579 0.000227822 -0.000158577 6 6 -0.000062432 0.000052948 -0.000095356 7 1 0.000010540 0.000059761 0.000046508 8 1 0.000019643 -0.000097598 -0.000023759 9 1 -0.000043496 0.000002372 0.000032172 10 6 -0.000161729 -0.000232396 0.000154744 11 6 -0.000040456 0.000013692 -0.000037463 12 1 0.000015277 -0.000023002 -0.000015590 13 1 0.000022620 0.000064256 0.000039351 14 1 -0.000036313 -0.000045459 0.000055799 15 6 0.000006894 -0.000028552 0.000026763 16 1 -0.000025108 0.000081794 -0.000022045 17 1 0.000035739 -0.000037635 -0.000029756 18 1 -0.000084833 -0.000035625 0.000004025 19 6 0.000022135 -0.000055846 -0.000029822 20 1 -0.000030812 0.000023419 -0.000028908 21 1 -0.000035128 -0.000024378 0.000050589 22 1 0.000072848 0.000036358 0.000041723 23 1 0.000076176 -0.000028679 0.000002200 24 1 -0.000043806 0.000015743 -0.000019135 25 1 -0.000040775 0.000127295 0.000015225 26 1 0.000014121 0.000018102 -0.000073538 27 8 0.000346728 -0.000679975 -0.000187221 28 1 0.000009392 0.000100542 0.000073968 29 1 0.000071308 -0.000020706 -0.000034691 30 1 -0.000037669 0.000050303 0.000030513 31 1 0.000093166 -0.000015619 -0.000062139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685312 RMS 0.000147883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680907 RMS 0.000069048 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= -8.13D-06 DEPred=-5.27D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 8.4853D-01 1.4832D-01 Trust test= 1.54D+00 RLast= 4.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00231 0.00261 0.00291 0.00381 Eigenvalues --- 0.00477 0.00491 0.00580 0.01812 0.01927 Eigenvalues --- 0.03364 0.03660 0.03771 0.04382 0.04617 Eigenvalues --- 0.04707 0.04783 0.04810 0.04879 0.05038 Eigenvalues --- 0.05267 0.05284 0.05309 0.05399 0.05469 Eigenvalues --- 0.05497 0.05501 0.05530 0.05897 0.06257 Eigenvalues --- 0.06471 0.07929 0.08170 0.08239 0.08310 Eigenvalues --- 0.08366 0.08411 0.09501 0.12344 0.13545 Eigenvalues --- 0.14544 0.15002 0.15247 0.15919 0.15981 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16038 0.16081 0.16282 0.16749 0.19942 Eigenvalues --- 0.20809 0.26030 0.27117 0.27449 0.27557 Eigenvalues --- 0.27981 0.28095 0.28365 0.28645 0.28893 Eigenvalues --- 0.29564 0.31640 0.31886 0.31912 0.31993 Eigenvalues --- 0.32075 0.32088 0.32181 0.32183 0.32184 Eigenvalues --- 0.32186 0.32198 0.32264 0.32280 0.32291 Eigenvalues --- 0.32305 0.32384 0.32412 0.32807 0.35104 Eigenvalues --- 0.47161 0.60325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.69027858D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31116 -0.08568 -0.21770 -0.20883 0.20105 Iteration 1 RMS(Cart)= 0.00236132 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88084 0.00002 0.00003 -0.00025 -0.00021 2.88063 R2 2.90037 0.00001 0.00004 -0.00002 0.00001 2.90038 R3 2.07091 -0.00007 -0.00015 0.00005 -0.00010 2.07082 R4 2.06574 -0.00007 0.00013 -0.00022 -0.00009 2.06565 R5 2.89028 0.00017 0.00034 0.00020 0.00054 2.89082 R6 2.71890 -0.00068 -0.00095 -0.00083 -0.00178 2.71712 R7 2.07478 -0.00003 0.00029 -0.00014 0.00016 2.07494 R8 2.89957 0.00005 0.00031 0.00005 0.00037 2.89994 R9 2.07263 -0.00013 -0.00019 -0.00013 -0.00033 2.07230 R10 2.07224 -0.00007 0.00017 -0.00023 -0.00007 2.07217 R11 2.91259 -0.00003 -0.00020 0.00001 -0.00019 2.91240 R12 2.06658 -0.00005 0.00000 -0.00006 -0.00007 2.06652 R13 2.06304 -0.00005 0.00006 -0.00005 0.00001 2.06305 R14 2.91229 0.00004 -0.00016 0.00017 0.00002 2.91231 R15 2.08002 -0.00003 0.00020 -0.00014 0.00006 2.08007 R16 2.96447 -0.00041 -0.00106 -0.00079 -0.00185 2.96262 R17 2.06301 -0.00005 0.00007 -0.00014 -0.00007 2.06294 R18 2.06586 -0.00010 -0.00012 -0.00004 -0.00017 2.06569 R19 2.91342 -0.00003 -0.00025 0.00007 -0.00017 2.91325 R20 2.91320 0.00003 -0.00008 0.00010 0.00002 2.91322 R21 2.90929 -0.00002 -0.00033 0.00019 -0.00014 2.90916 R22 2.06219 -0.00002 0.00010 -0.00002 0.00009 2.06228 R23 2.06795 -0.00006 -0.00002 -0.00007 -0.00009 2.06786 R24 2.06610 -0.00008 0.00004 -0.00015 -0.00011 2.06599 R25 2.06804 -0.00008 -0.00004 -0.00008 -0.00012 2.06792 R26 2.06198 -0.00003 0.00013 -0.00005 0.00007 2.06205 R27 2.06615 -0.00008 0.00003 -0.00015 -0.00013 2.06602 R28 2.06355 -0.00003 0.00007 -0.00004 0.00002 2.06357 R29 2.06691 -0.00006 0.00004 -0.00011 -0.00007 2.06684 R30 2.06344 -0.00007 0.00002 -0.00008 -0.00007 2.06338 R31 1.82049 0.00008 -0.00018 0.00016 -0.00002 1.82048 A1 1.96616 0.00002 0.00010 -0.00007 0.00002 1.96618 A2 1.88626 -0.00002 -0.00025 -0.00001 -0.00026 1.88600 A3 1.90056 0.00005 0.00104 -0.00015 0.00089 1.90144 A4 1.91424 0.00000 -0.00044 0.00047 0.00003 1.91426 A5 1.92562 -0.00004 0.00005 -0.00025 -0.00020 1.92542 A6 1.86802 -0.00001 -0.00053 0.00003 -0.00050 1.86751 A7 1.93360 -0.00005 0.00012 -0.00064 -0.00052 1.93309 A8 1.86556 0.00006 0.00072 0.00003 0.00075 1.86631 A9 1.90527 0.00000 0.00027 -0.00054 -0.00027 1.90500 A10 1.94945 0.00001 -0.00019 0.00064 0.00046 1.94991 A11 1.91031 -0.00002 -0.00011 -0.00060 -0.00071 1.90960 A12 1.89858 0.00000 -0.00081 0.00112 0.00032 1.89890 A13 1.96615 0.00001 0.00008 0.00028 0.00036 1.96651 A14 1.88750 0.00001 0.00028 0.00008 0.00036 1.88786 A15 1.91396 0.00001 0.00042 -0.00040 0.00002 1.91398 A16 1.91614 -0.00002 -0.00060 0.00011 -0.00049 1.91565 A17 1.92368 -0.00002 0.00008 -0.00028 -0.00020 1.92349 A18 1.85262 0.00001 -0.00028 0.00021 -0.00008 1.85254 A19 1.95419 -0.00004 0.00024 -0.00028 -0.00004 1.95414 A20 1.89822 0.00003 0.00053 0.00016 0.00069 1.89892 A21 1.89679 0.00002 -0.00042 0.00018 -0.00024 1.89655 A22 1.91173 0.00002 0.00024 0.00001 0.00025 1.91198 A23 1.93433 0.00000 -0.00014 0.00003 -0.00011 1.93422 A24 1.86614 -0.00003 -0.00048 -0.00008 -0.00056 1.86558 A25 1.89843 0.00006 0.00004 0.00009 0.00013 1.89857 A26 1.86639 -0.00002 -0.00031 -0.00003 -0.00033 1.86605 A27 1.99233 -0.00004 0.00007 -0.00022 -0.00015 1.99218 A28 1.86723 -0.00002 -0.00035 0.00004 -0.00032 1.86691 A29 1.99384 -0.00003 0.00016 -0.00012 0.00003 1.99388 A30 1.83613 0.00004 0.00033 0.00027 0.00060 1.83674 A31 1.95711 -0.00002 -0.00007 -0.00011 -0.00019 1.95693 A32 1.89291 0.00004 0.00020 0.00014 0.00035 1.89325 A33 1.89683 -0.00002 -0.00021 0.00002 -0.00018 1.89665 A34 1.93201 -0.00002 -0.00008 0.00009 0.00001 1.93202 A35 1.91593 0.00004 0.00045 -0.00016 0.00029 1.91622 A36 1.86643 -0.00002 -0.00030 0.00002 -0.00029 1.86615 A37 1.91538 0.00001 0.00023 -0.00016 0.00007 1.91545 A38 1.91486 -0.00004 0.00035 -0.00032 0.00003 1.91489 A39 1.96099 0.00002 0.00023 -0.00022 0.00002 1.96100 A40 1.87454 0.00005 -0.00004 0.00044 0.00040 1.87494 A41 1.89859 -0.00005 -0.00041 0.00005 -0.00037 1.89822 A42 1.89736 0.00001 -0.00038 0.00024 -0.00014 1.89722 A43 1.96031 0.00001 0.00022 -0.00005 0.00017 1.96048 A44 1.94035 0.00007 0.00040 0.00018 0.00058 1.94092 A45 1.92492 0.00001 0.00054 -0.00024 0.00031 1.92522 A46 1.88475 -0.00004 -0.00017 -0.00019 -0.00037 1.88438 A47 1.87199 -0.00002 -0.00084 0.00028 -0.00056 1.87143 A48 1.87824 -0.00003 -0.00022 0.00004 -0.00019 1.87806 A49 1.94113 0.00004 0.00054 0.00001 0.00055 1.94168 A50 1.95908 0.00005 0.00014 0.00016 0.00031 1.95939 A51 1.92450 0.00003 0.00059 -0.00023 0.00036 1.92486 A52 1.88491 -0.00006 -0.00025 -0.00019 -0.00044 1.88446 A53 1.87834 -0.00003 -0.00024 0.00006 -0.00018 1.87816 A54 1.87264 -0.00004 -0.00086 0.00020 -0.00066 1.87198 A55 1.95276 0.00004 0.00045 0.00002 0.00046 1.95323 A56 1.92183 0.00001 0.00026 -0.00007 0.00019 1.92203 A57 1.95207 0.00006 0.00039 0.00012 0.00051 1.95258 A58 1.87425 -0.00003 -0.00046 0.00002 -0.00043 1.87381 A59 1.88467 -0.00005 -0.00022 -0.00019 -0.00041 1.88426 A60 1.87481 -0.00003 -0.00050 0.00010 -0.00040 1.87441 A61 1.89503 0.00014 0.00043 0.00043 0.00086 1.89589 D1 -0.91400 -0.00002 0.00031 -0.00095 -0.00064 -0.91464 D2 1.21361 0.00000 0.00061 -0.00052 0.00009 1.21370 D3 -3.01886 0.00003 0.00019 0.00055 0.00074 -3.01812 D4 1.20367 -0.00002 -0.00035 -0.00042 -0.00077 1.20290 D5 -2.95191 0.00000 -0.00006 0.00002 -0.00004 -2.95195 D6 -0.90119 0.00004 -0.00047 0.00108 0.00061 -0.90059 D7 -3.05612 -0.00002 -0.00057 -0.00047 -0.00104 -3.05715 D8 -0.92851 0.00000 -0.00027 -0.00004 -0.00031 -0.92882 D9 1.12221 0.00004 -0.00068 0.00103 0.00034 1.12255 D10 0.96912 0.00000 0.00024 0.00075 0.00100 0.97011 D11 3.10793 -0.00001 0.00023 0.00090 0.00113 3.10906 D12 -1.15213 -0.00002 -0.00013 0.00101 0.00088 -1.15125 D13 -1.13255 0.00001 0.00080 0.00049 0.00129 -1.13126 D14 1.00626 0.00000 0.00079 0.00064 0.00142 1.00769 D15 3.02939 -0.00001 0.00042 0.00075 0.00117 3.03056 D16 3.09712 0.00005 0.00169 0.00032 0.00201 3.09913 D17 -1.04725 0.00004 0.00168 0.00047 0.00214 -1.04511 D18 0.97588 0.00003 0.00131 0.00058 0.00189 0.97777 D19 0.91640 0.00003 -0.00089 0.00082 -0.00007 0.91633 D20 -1.20451 0.00004 -0.00038 0.00044 0.00006 -1.20445 D21 3.06573 0.00002 -0.00042 0.00036 -0.00005 3.06567 D22 -1.16128 -0.00002 -0.00175 0.00078 -0.00097 -1.16226 D23 3.00099 -0.00001 -0.00124 0.00040 -0.00084 3.00015 D24 0.98804 -0.00003 -0.00128 0.00032 -0.00096 0.98708 D25 3.01827 -0.00001 -0.00055 -0.00065 -0.00119 3.01708 D26 0.89736 0.00000 -0.00003 -0.00102 -0.00106 0.89630 D27 -1.11559 -0.00003 -0.00007 -0.00110 -0.00118 -1.11677 D28 -3.14071 0.00006 0.00884 0.00654 0.01538 -3.12533 D29 -1.02311 0.00004 0.00934 0.00616 0.01550 -1.00760 D30 1.08737 0.00002 0.00855 0.00658 0.01512 1.10249 D31 -0.97103 -0.00001 0.00075 -0.00016 0.00059 -0.97044 D32 1.14401 0.00001 0.00157 -0.00023 0.00135 1.14535 D33 -3.11355 0.00000 0.00106 -0.00014 0.00092 -3.11263 D34 1.13354 0.00000 0.00074 0.00020 0.00094 1.13448 D35 -3.03461 0.00001 0.00156 0.00014 0.00170 -3.03291 D36 -1.00898 0.00001 0.00105 0.00023 0.00128 -1.00770 D37 -3.11492 -0.00001 0.00009 0.00036 0.00045 -3.11447 D38 -0.99988 0.00000 0.00091 0.00030 0.00120 -0.99868 D39 1.02575 0.00000 0.00040 0.00039 0.00078 1.02653 D40 0.97580 0.00000 -0.00010 -0.00043 -0.00054 0.97527 D41 -1.03507 0.00001 0.00045 -0.00051 -0.00006 -1.03513 D42 -3.05809 -0.00001 0.00020 -0.00070 -0.00050 -3.05860 D43 -1.13142 -0.00002 -0.00110 -0.00046 -0.00155 -1.13297 D44 3.14089 -0.00001 -0.00055 -0.00053 -0.00108 3.13982 D45 1.11787 -0.00003 -0.00079 -0.00072 -0.00152 1.11635 D46 3.09687 0.00000 -0.00057 -0.00038 -0.00095 3.09592 D47 1.08599 0.00001 -0.00002 -0.00045 -0.00047 1.08552 D48 -0.93703 -0.00001 -0.00027 -0.00064 -0.00091 -0.93795 D49 -0.97509 0.00000 -0.00029 0.00000 -0.00029 -0.97539 D50 -3.09157 -0.00002 -0.00045 -0.00017 -0.00062 -3.09218 D51 1.13516 -0.00001 -0.00030 -0.00015 -0.00045 1.13472 D52 1.03524 0.00000 -0.00082 0.00003 -0.00078 1.03446 D53 -1.08124 -0.00002 -0.00097 -0.00014 -0.00111 -1.08234 D54 -3.13769 -0.00001 -0.00082 -0.00012 -0.00094 -3.13863 D55 3.05965 0.00002 -0.00055 0.00033 -0.00022 3.05942 D56 0.94317 0.00000 -0.00070 0.00015 -0.00055 0.94262 D57 -1.11328 0.00001 -0.00055 0.00017 -0.00038 -1.11366 D58 1.02133 -0.00005 0.00007 -0.00202 -0.00195 1.01938 D59 3.07707 0.00000 0.00036 -0.00176 -0.00140 3.07567 D60 -1.09336 0.00000 0.00028 -0.00182 -0.00154 -1.09490 D61 -3.06164 -0.00001 0.00032 -0.00219 -0.00187 -3.06351 D62 -1.00590 0.00003 0.00062 -0.00194 -0.00132 -1.00723 D63 1.10685 0.00003 0.00053 -0.00200 -0.00146 1.10539 D64 -1.01924 -0.00003 0.00019 -0.00204 -0.00185 -1.02109 D65 1.03650 0.00001 0.00048 -0.00178 -0.00130 1.03520 D66 -3.13393 0.00001 0.00040 -0.00184 -0.00144 -3.13537 D67 -1.17025 0.00000 0.00029 0.00135 0.00164 -1.16861 D68 0.94388 -0.00001 0.00050 0.00120 0.00170 0.94558 D69 3.02585 0.00001 0.00083 0.00120 0.00203 3.02789 D70 3.03226 0.00001 -0.00024 0.00157 0.00133 3.03359 D71 -1.13680 0.00001 -0.00002 0.00141 0.00139 -1.13541 D72 0.94518 0.00002 0.00031 0.00141 0.00172 0.94690 D73 0.98159 -0.00001 0.00045 0.00102 0.00147 0.98305 D74 3.09572 -0.00001 0.00066 0.00086 0.00153 3.09724 D75 -1.10549 0.00000 0.00100 0.00086 0.00186 -1.10363 D76 -0.93333 -0.00001 0.00060 -0.00357 -0.00297 -0.93630 D77 1.18070 -0.00002 0.00077 -0.00371 -0.00293 1.17777 D78 -3.01566 -0.00002 0.00018 -0.00350 -0.00332 -3.01899 D79 1.14768 0.00001 0.00105 -0.00368 -0.00263 1.14505 D80 -3.02148 0.00000 0.00122 -0.00381 -0.00260 -3.02407 D81 -0.93465 -0.00001 0.00062 -0.00361 -0.00299 -0.93764 D82 -3.08403 -0.00001 0.00034 -0.00326 -0.00292 -3.08695 D83 -0.97000 -0.00002 0.00051 -0.00339 -0.00288 -0.97288 D84 1.11682 -0.00002 -0.00009 -0.00318 -0.00327 1.11355 D85 1.06899 0.00000 0.00000 -0.00178 -0.00178 1.06721 D86 -3.13126 0.00000 -0.00011 -0.00179 -0.00190 -3.13316 D87 -1.04807 0.00000 -0.00031 -0.00163 -0.00194 -1.05002 D88 -1.05530 0.00001 -0.00015 -0.00148 -0.00163 -1.05692 D89 1.02763 0.00001 -0.00026 -0.00148 -0.00174 1.02589 D90 3.11082 0.00001 -0.00046 -0.00133 -0.00179 3.10903 D91 -3.09142 -0.00003 0.00033 -0.00216 -0.00183 -3.09325 D92 -1.00849 -0.00004 0.00022 -0.00217 -0.00194 -1.01043 D93 1.07470 -0.00003 0.00002 -0.00201 -0.00199 1.07271 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.020251 0.001800 NO RMS Displacement 0.002361 0.001200 NO Predicted change in Energy=-2.841058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017975 -0.012212 0.001318 2 6 0 0.011594 -0.020594 1.525644 3 6 0 1.439128 0.019101 2.074023 4 6 0 2.266315 1.170890 1.487442 5 6 0 2.298809 1.131119 -0.052877 6 6 0 0.850663 1.138581 -0.580033 7 1 0 0.836009 1.060555 -1.668803 8 1 0 0.367840 2.084821 -0.322322 9 1 0 2.739835 0.164068 -0.339079 10 6 0 3.226029 2.215348 -0.702918 11 6 0 4.668687 2.043969 -0.187191 12 1 0 4.758240 2.270008 0.876691 13 1 0 5.027318 1.022506 -0.346604 14 1 0 5.344567 2.718566 -0.719500 15 6 0 3.256707 2.024144 -2.232317 16 1 0 3.532612 0.999181 -2.498421 17 1 0 2.293874 2.244795 -2.695955 18 1 0 3.994681 2.693004 -2.683216 19 6 0 2.756773 3.648618 -0.393938 20 1 0 2.762176 3.857007 0.677974 21 1 0 3.422617 4.373581 -0.870718 22 1 0 1.748346 3.836112 -0.768305 23 1 0 1.835305 2.119316 1.819970 24 1 0 3.276480 1.120175 1.898357 25 1 0 1.920911 -0.938525 1.842936 26 1 0 1.412326 0.090779 3.167897 27 8 0 -0.752465 1.122054 1.947483 28 1 0 -0.759953 1.148733 2.910439 29 1 0 -0.489767 -0.931423 1.878707 30 1 0 0.422956 -0.970844 -0.341984 31 1 0 -1.012876 0.046159 -0.357565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524362 0.000000 3 C 2.513317 1.529755 0.000000 4 C 2.943353 2.550463 1.534580 0.000000 5 C 2.551930 3.008243 2.549380 1.541175 0.000000 6 C 1.534817 2.545899 2.939990 2.505907 1.541129 7 H 2.146931 3.471748 3.931555 3.466963 2.180821 8 H 2.150511 2.823944 3.340259 2.777539 2.170436 9 H 2.748721 3.309772 2.745163 2.138713 1.100728 10 C 3.968574 4.505388 3.965844 2.609525 1.567751 11 C 5.088471 5.374453 4.432069 3.055823 2.543159 12 H 5.333378 5.310240 4.185295 2.791194 2.865304 13 H 5.126910 5.454435 4.443126 3.317963 2.746422 14 H 6.029039 6.401896 5.508479 4.091641 3.498716 15 C 4.430041 5.369729 5.086095 3.942782 2.542641 16 H 4.429930 5.443400 5.123522 4.185701 2.742328 17 H 4.189162 5.306853 5.332635 4.319125 2.868129 18 H 5.508095 6.398680 6.025939 4.764291 3.497735 19 C 4.589000 4.968292 4.582621 3.149488 2.581445 20 H 4.791593 4.829083 4.292894 2.848920 2.859951 21 H 5.620251 6.056931 5.618473 4.141882 3.527800 22 H 4.289068 4.811725 4.769069 3.529886 2.851638 23 H 3.339700 2.826971 2.152302 1.093553 2.167701 24 H 3.936866 3.478470 2.149206 1.091721 2.182492 25 H 2.805491 2.142140 1.096615 2.166866 2.832020 26 H 3.461509 2.161354 1.096548 2.172526 3.498792 27 O 2.380692 1.437839 2.456746 3.054023 3.648533 28 H 3.227375 1.969839 2.609907 3.344205 4.258823 29 H 2.151125 1.098009 2.159231 3.488380 3.970044 30 H 1.095829 2.135469 2.801729 3.366273 2.832076 31 H 1.093095 2.144870 3.453357 3.927106 3.498175 6 7 8 9 10 6 C 0.000000 7 H 1.091660 0.000000 8 H 1.093116 1.755367 0.000000 9 H 2.139324 2.489258 3.052201 0.000000 10 C 2.610918 2.824655 2.886371 2.139278 0.000000 11 C 3.943522 4.225127 4.303163 2.697697 1.541625 12 H 4.321034 4.829722 4.554947 3.160228 2.201323 13 H 4.184784 4.395080 4.779105 2.443267 2.189628 14 H 4.765604 4.896659 5.032613 3.668080 2.177546 15 C 3.050134 2.665677 3.463715 2.703958 1.541610 16 H 3.300378 2.822003 3.991216 2.447175 2.190179 17 H 2.789927 2.140756 3.060937 3.175400 2.200449 18 H 4.089555 3.697450 4.370090 3.669487 2.177283 19 C 3.157242 3.465932 2.856150 3.485023 1.539460 20 H 3.553351 4.127665 3.142305 3.830496 2.194782 21 H 4.143027 4.278273 3.856271 4.297538 2.173655 22 H 2.849203 3.057282 2.274142 3.827688 2.194243 23 H 2.773333 3.780358 2.596933 3.050027 2.882413 24 H 3.468046 4.322508 3.784461 2.491636 2.822867 25 H 3.366093 4.183974 4.030011 2.578282 4.258123 26 H 3.931964 4.966515 4.153166 3.750538 4.773523 27 O 2.993097 3.950260 2.708139 4.282787 4.903910 28 H 3.844162 4.850188 3.549495 4.876212 5.484712 29 H 3.482394 4.279075 3.831154 4.068046 5.511269 30 H 2.165473 2.461228 3.056225 2.579914 4.259026 31 H 2.171555 2.483288 2.462470 3.754608 4.774197 11 12 13 14 15 11 C 0.000000 12 H 1.091310 0.000000 13 H 1.094265 1.767800 0.000000 14 H 1.093274 1.758638 1.765309 0.000000 15 C 2.485281 3.461355 2.773852 2.670205 0.000000 16 H 2.779214 3.809008 2.620115 3.066598 1.094296 17 H 3.460342 4.340223 3.805937 3.665728 1.091190 18 H 2.665647 3.665363 3.052320 2.383071 1.093293 19 C 2.504608 2.742432 3.471899 2.769055 2.503695 20 H 2.769549 2.557797 3.770282 3.149242 3.474729 21 H 2.728918 3.043411 3.752261 2.540833 2.720539 22 H 3.475322 3.770697 4.341183 3.766178 2.775196 23 H 3.473101 3.075067 4.010734 4.372977 4.295402 24 H 2.672292 2.135774 2.848653 3.699326 4.228477 25 H 4.535080 4.390757 4.276621 5.626882 5.212431 26 H 5.067096 4.603673 5.127183 6.122062 6.025111 27 O 5.898784 5.729945 6.219215 6.843643 5.861566 28 H 6.314023 5.986973 6.642045 7.273651 6.583908 29 H 6.303216 6.228545 6.261635 7.356123 6.298568 30 H 5.209538 5.548241 5.017331 6.162509 4.535797 31 H 6.024983 6.306716 6.118604 6.905782 5.065220 16 17 18 19 20 16 H 0.000000 17 H 1.767780 0.000000 18 H 1.765416 1.758919 0.000000 19 C 3.471353 2.735741 2.772438 0.000000 20 H 4.341685 3.768545 3.764514 1.091993 0.000000 21 H 3.748078 3.022794 2.537074 1.093727 1.761101 22 H 3.771616 2.558462 3.165376 1.091892 1.766354 23 H 4.773265 4.540883 5.026998 2.844162 2.276580 24 H 4.405893 4.830941 4.896980 3.452207 3.040410 25 H 5.019926 5.556452 6.162351 5.171475 5.006195 26 H 6.117840 6.308857 6.904757 5.210799 4.712355 27 O 6.176006 5.665884 6.815178 4.917370 4.630802 28 H 6.906826 6.477566 7.502019 5.434675 4.972328 29 H 6.250281 6.226118 7.352406 6.056543 5.911510 30 H 4.266284 4.402482 5.626932 5.175793 5.460807 31 H 5.113998 4.608325 6.122913 5.214334 5.463142 21 22 23 24 25 21 H 0.000000 22 H 1.761404 0.000000 23 H 3.852412 3.107108 0.000000 24 H 4.274785 4.101535 1.755395 0.000000 25 H 6.151220 5.444769 3.059125 2.465539 0.000000 26 H 6.220457 5.443723 2.472000 2.479205 1.753183 27 O 5.995498 4.582103 2.776210 4.029245 3.376960 28 H 6.495436 5.200647 2.977669 4.161480 3.561354 29 H 7.142069 5.894507 3.836198 4.288829 2.410954 30 H 6.151455 5.004522 4.027141 4.187372 2.649299 31 H 6.217998 4.707101 4.141469 4.963996 3.797224 26 27 28 29 30 26 H 0.000000 27 O 2.690588 0.000000 28 H 2.429886 0.963354 0.000000 29 H 2.514928 2.071354 2.337631 0.000000 30 H 3.798047 3.317152 4.058341 2.401267 0.000000 31 H 4.279308 2.557070 3.458249 2.496041 1.759589 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 -1.804412 1.268480 -0.605072 2 6 0 -2.598036 0.012724 -0.263140 3 6 0 -1.807675 -1.244715 -0.629644 4 6 0 -0.394719 -1.250739 -0.030934 5 6 0 0.405590 0.004586 -0.429537 6 6 0 -0.390514 1.255061 -0.008099 7 1 0 0.125733 2.164648 -0.320929 8 1 0 -0.470325 1.293205 1.081432 9 1 0 0.460151 0.013963 -1.528872 10 6 0 1.895939 -0.003827 0.056911 11 6 0 2.622848 -1.238190 -0.512789 12 1 0 2.238944 -2.172599 -0.099927 13 1 0 2.527585 -1.286016 -1.601850 14 1 0 3.689188 -1.193480 -0.275791 15 6 0 2.623665 1.246803 -0.474973 16 1 0 2.520671 1.333771 -1.560935 17 1 0 2.246102 2.166992 -0.026204 18 1 0 3.691498 1.189422 -0.247534 19 6 0 2.010778 -0.026314 1.591916 20 1 0 1.552860 -0.919610 2.021779 21 1 0 3.062913 -0.022938 1.890645 22 1 0 1.539143 0.846496 2.047978 23 1 0 -0.473809 -1.303624 1.058472 24 1 0 0.118638 -2.157712 -0.356078 25 1 0 -1.747282 -1.304025 -1.722987 26 1 0 -2.359959 -2.135049 -0.306063 27 8 0 -2.885270 0.069251 1.144583 28 1 0 -3.375325 -0.722795 1.390674 29 1 0 -3.545336 0.023056 -0.818244 30 1 0 -1.743442 1.345140 -1.696515 31 1 0 -2.356554 2.143935 -0.253542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9717373 0.6635666 0.6180456 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 695.4447654736 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= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000008 0.000011 Ang= 0.02 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -468.488378019 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0047 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 -0.000000146 -0.000025660 -0.000092162 2 6 -0.000298270 0.000286927 0.000149761 3 6 0.000105023 -0.000056319 0.000036098 4 6 0.000017253 -0.000010623 0.000088588 5 6 0.000074286 0.000001571 -0.000048737 6 6 -0.000085427 0.000000834 -0.000051529 7 1 0.000007013 0.000012865 0.000037498 8 1 0.000020918 -0.000043683 0.000009477 9 1 -0.000021817 0.000026263 0.000018384 10 6 0.000000725 -0.000047574 0.000009029 11 6 0.000097773 0.000050927 0.000007271 12 1 -0.000023351 -0.000013209 -0.000044325 13 1 -0.000015174 0.000016136 0.000015066 14 1 -0.000034406 -0.000025217 -0.000020250 15 6 -0.000004370 0.000031282 -0.000079003 16 1 -0.000009529 0.000026978 0.000030561 17 1 0.000036066 -0.000025618 0.000028478 18 1 -0.000005750 -0.000010674 0.000032723 19 6 -0.000015553 0.000100639 -0.000003635 20 1 -0.000009940 -0.000024165 -0.000020790 21 1 -0.000002012 -0.000035636 0.000020449 22 1 0.000042341 -0.000009977 0.000018905 23 1 0.000008223 -0.000022934 -0.000001192 24 1 -0.000058330 -0.000008871 -0.000020100 25 1 -0.000049950 0.000035270 -0.000006275 26 1 -0.000003170 0.000007065 -0.000026868 27 8 0.000177148 -0.000287488 -0.000162917 28 1 -0.000018185 0.000027966 0.000083406 29 1 0.000057821 -0.000007365 -0.000023312 30 1 -0.000015736 0.000020371 0.000017729 31 1 0.000026528 0.000009919 -0.000002330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298270 RMS 0.000070486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312177 RMS 0.000031615 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= -3.24D-06 DEPred=-2.84D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1564D-02 Trust test= 1.14D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00229 0.00235 0.00285 0.00382 Eigenvalues --- 0.00477 0.00489 0.00584 0.01812 0.01916 Eigenvalues --- 0.03337 0.03644 0.03757 0.04377 0.04505 Eigenvalues --- 0.04707 0.04809 0.04827 0.04878 0.05066 Eigenvalues --- 0.05262 0.05299 0.05309 0.05401 0.05493 Eigenvalues --- 0.05496 0.05539 0.05573 0.05898 0.06282 Eigenvalues --- 0.06453 0.07925 0.08180 0.08239 0.08344 Eigenvalues --- 0.08410 0.08459 0.09495 0.12318 0.13630 Eigenvalues --- 0.14613 0.15094 0.15301 0.15964 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16038 Eigenvalues --- 0.16057 0.16125 0.16559 0.16863 0.20132 Eigenvalues --- 0.20804 0.26136 0.27189 0.27485 0.27554 Eigenvalues --- 0.28024 0.28223 0.28428 0.28775 0.28906 Eigenvalues --- 0.29899 0.31655 0.31889 0.31914 0.31981 Eigenvalues --- 0.32051 0.32109 0.32180 0.32183 0.32185 Eigenvalues --- 0.32187 0.32195 0.32209 0.32284 0.32299 Eigenvalues --- 0.32319 0.32363 0.32521 0.32823 0.33054 Eigenvalues --- 0.41425 0.59451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.56577815D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05399 0.11080 -0.35110 0.09287 0.09344 Iteration 1 RMS(Cart)= 0.00173314 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88063 0.00006 -0.00009 0.00028 0.00019 2.88081 R2 2.90038 -0.00001 0.00005 -0.00010 -0.00006 2.90033 R3 2.07082 -0.00003 -0.00006 -0.00004 -0.00010 2.07071 R4 2.06565 -0.00003 -0.00010 0.00004 -0.00006 2.06559 R5 2.89082 0.00006 0.00020 0.00019 0.00039 2.89121 R6 2.71712 -0.00031 -0.00073 -0.00035 -0.00108 2.71604 R7 2.07494 -0.00003 -0.00003 0.00002 0.00000 2.07493 R8 2.89994 0.00000 0.00014 -0.00007 0.00007 2.90001 R9 2.07230 -0.00005 -0.00017 -0.00003 -0.00019 2.07211 R10 2.07217 -0.00002 -0.00011 0.00005 -0.00007 2.07211 R11 2.91240 0.00007 0.00004 0.00011 0.00015 2.91255 R12 2.06652 -0.00002 -0.00007 0.00000 -0.00007 2.06645 R13 2.06305 -0.00006 -0.00009 -0.00004 -0.00013 2.06292 R14 2.91231 0.00006 0.00005 0.00015 0.00020 2.91251 R15 2.08007 -0.00004 0.00001 -0.00009 -0.00008 2.07999 R16 2.96262 0.00006 -0.00046 0.00026 -0.00020 2.96242 R17 2.06294 -0.00004 -0.00009 -0.00002 -0.00011 2.06283 R18 2.06569 -0.00005 -0.00009 -0.00006 -0.00015 2.06554 R19 2.91325 0.00000 -0.00006 0.00003 -0.00004 2.91321 R20 2.91322 -0.00001 -0.00008 0.00007 -0.00001 2.91321 R21 2.90916 0.00003 -0.00004 0.00011 0.00006 2.90922 R22 2.06228 -0.00005 -0.00005 -0.00004 -0.00009 2.06218 R23 2.06786 -0.00002 -0.00007 0.00000 -0.00007 2.06779 R24 2.06599 -0.00003 -0.00005 -0.00004 -0.00009 2.06590 R25 2.06792 -0.00003 -0.00009 -0.00001 -0.00010 2.06782 R26 2.06205 -0.00005 -0.00004 -0.00008 -0.00012 2.06193 R27 2.06602 -0.00003 -0.00005 -0.00003 -0.00009 2.06594 R28 2.06357 -0.00003 -0.00005 -0.00002 -0.00006 2.06351 R29 2.06684 -0.00003 -0.00005 -0.00005 -0.00010 2.06674 R30 2.06338 -0.00005 -0.00005 -0.00008 -0.00013 2.06325 R31 1.82048 0.00009 -0.00001 0.00012 0.00011 1.82059 A1 1.96618 0.00000 -0.00005 0.00001 -0.00005 1.96613 A2 1.88600 0.00000 -0.00013 0.00002 -0.00011 1.88589 A3 1.90144 0.00000 0.00035 -0.00010 0.00024 1.90169 A4 1.91426 0.00000 0.00001 0.00007 0.00008 1.91434 A5 1.92542 0.00000 -0.00004 -0.00007 -0.00011 1.92531 A6 1.86751 0.00000 -0.00013 0.00008 -0.00005 1.86746 A7 1.93309 -0.00001 -0.00028 0.00001 -0.00027 1.93282 A8 1.86631 0.00000 0.00031 0.00001 0.00033 1.86664 A9 1.90500 0.00000 -0.00002 -0.00022 -0.00024 1.90475 A10 1.94991 0.00002 -0.00001 0.00037 0.00036 1.95027 A11 1.90960 -0.00002 -0.00028 -0.00027 -0.00054 1.90905 A12 1.89890 0.00001 0.00029 0.00009 0.00039 1.89929 A13 1.96651 0.00000 0.00003 0.00020 0.00023 1.96673 A14 1.88786 -0.00002 0.00011 -0.00028 -0.00018 1.88768 A15 1.91398 0.00000 -0.00003 0.00002 -0.00001 1.91397 A16 1.91565 0.00001 -0.00011 0.00004 -0.00007 1.91559 A17 1.92349 0.00000 -0.00008 -0.00002 -0.00010 1.92339 A18 1.85254 0.00001 0.00009 0.00003 0.00012 1.85266 A19 1.95414 0.00001 0.00008 -0.00004 0.00004 1.95418 A20 1.89892 -0.00002 0.00015 -0.00004 0.00010 1.89902 A21 1.89655 0.00000 -0.00019 0.00006 -0.00013 1.89642 A22 1.91198 0.00001 0.00017 -0.00004 0.00013 1.91211 A23 1.93422 -0.00001 -0.00003 -0.00004 -0.00007 1.93415 A24 1.86558 0.00000 -0.00019 0.00011 -0.00007 1.86550 A25 1.89857 -0.00002 -0.00006 -0.00008 -0.00014 1.89843 A26 1.86605 -0.00001 -0.00017 -0.00013 -0.00030 1.86575 A27 1.99218 0.00005 0.00021 0.00013 0.00034 1.99252 A28 1.86691 0.00000 -0.00019 0.00003 -0.00015 1.86676 A29 1.99388 -0.00002 -0.00006 0.00016 0.00010 1.99398 A30 1.83674 0.00000 0.00024 -0.00014 0.00010 1.83683 A31 1.95693 0.00002 -0.00001 0.00006 0.00005 1.95697 A32 1.89325 0.00000 0.00013 0.00003 0.00016 1.89342 A33 1.89665 -0.00001 -0.00006 -0.00014 -0.00020 1.89645 A34 1.93202 -0.00001 0.00002 0.00001 0.00003 1.93205 A35 1.91622 0.00000 0.00006 -0.00012 -0.00006 1.91615 A36 1.86615 0.00001 -0.00015 0.00017 0.00002 1.86617 A37 1.91545 0.00004 0.00037 -0.00003 0.00033 1.91579 A38 1.91489 -0.00001 0.00006 -0.00002 0.00005 1.91494 A39 1.96100 0.00000 0.00008 0.00012 0.00019 1.96120 A40 1.87494 -0.00003 -0.00019 -0.00008 -0.00026 1.87468 A41 1.89822 -0.00002 -0.00016 -0.00014 -0.00031 1.89792 A42 1.89722 0.00002 -0.00018 0.00014 -0.00004 1.89718 A43 1.96048 -0.00002 0.00004 -0.00011 -0.00007 1.96040 A44 1.94092 0.00000 0.00025 -0.00015 0.00010 1.94103 A45 1.92522 -0.00004 0.00008 -0.00022 -0.00014 1.92508 A46 1.88438 0.00001 -0.00011 0.00006 -0.00005 1.88433 A47 1.87143 0.00004 -0.00019 0.00034 0.00015 1.87157 A48 1.87806 0.00001 -0.00008 0.00010 0.00002 1.87807 A49 1.94168 -0.00003 0.00015 -0.00030 -0.00015 1.94152 A50 1.95939 0.00000 0.00011 0.00004 0.00015 1.95954 A51 1.92486 -0.00002 0.00014 -0.00016 -0.00003 1.92483 A52 1.88446 0.00001 -0.00014 0.00005 -0.00009 1.88437 A53 1.87816 0.00002 -0.00006 0.00010 0.00005 1.87820 A54 1.87198 0.00002 -0.00022 0.00030 0.00008 1.87206 A55 1.95323 -0.00002 0.00014 -0.00018 -0.00004 1.95319 A56 1.92203 -0.00002 0.00007 -0.00014 -0.00007 1.92195 A57 1.95258 0.00000 0.00021 -0.00008 0.00013 1.95271 A58 1.87381 0.00002 -0.00014 0.00015 0.00001 1.87383 A59 1.88426 0.00000 -0.00017 0.00009 -0.00008 1.88418 A60 1.87441 0.00001 -0.00014 0.00019 0.00005 1.87445 A61 1.89589 0.00006 0.00029 0.00029 0.00058 1.89647 D1 -0.91464 -0.00001 -0.00054 0.00035 -0.00018 -0.91482 D2 1.21370 0.00001 -0.00051 0.00082 0.00031 1.21401 D3 -3.01812 0.00002 0.00000 0.00082 0.00082 -3.01730 D4 1.20290 -0.00001 -0.00065 0.00047 -0.00019 1.20271 D5 -2.95195 0.00001 -0.00063 0.00093 0.00030 -2.95165 D6 -0.90059 0.00002 -0.00012 0.00093 0.00081 -0.89977 D7 -3.05715 -0.00001 -0.00070 0.00052 -0.00018 -3.05734 D8 -0.92882 0.00001 -0.00067 0.00098 0.00031 -0.92851 D9 1.12255 0.00002 -0.00016 0.00098 0.00082 1.12337 D10 0.97011 0.00001 0.00052 0.00003 0.00054 0.97066 D11 3.10906 0.00000 0.00062 0.00010 0.00072 3.10978 D12 -1.15125 0.00000 0.00049 0.00024 0.00073 -1.15052 D13 -1.13126 0.00001 0.00072 -0.00006 0.00066 -1.13060 D14 1.00769 0.00000 0.00082 0.00001 0.00083 1.00852 D15 3.03056 0.00001 0.00069 0.00016 0.00084 3.03140 D16 3.09913 0.00001 0.00090 -0.00016 0.00074 3.09988 D17 -1.04511 0.00000 0.00100 -0.00008 0.00092 -1.04419 D18 0.97777 0.00001 0.00087 0.00006 0.00093 0.97870 D19 0.91633 0.00001 0.00026 -0.00036 -0.00010 0.91623 D20 -1.20445 0.00000 0.00030 -0.00034 -0.00004 -1.20449 D21 3.06567 0.00000 0.00015 -0.00023 -0.00008 3.06559 D22 -1.16226 0.00001 0.00005 -0.00062 -0.00057 -1.16283 D23 3.00015 0.00000 0.00009 -0.00061 -0.00051 2.99964 D24 0.98708 0.00000 -0.00006 -0.00049 -0.00055 0.98654 D25 3.01708 -0.00001 -0.00013 -0.00080 -0.00093 3.01615 D26 0.89630 -0.00002 -0.00008 -0.00078 -0.00087 0.89543 D27 -1.11677 -0.00001 -0.00023 -0.00067 -0.00090 -1.11767 D28 -3.12533 0.00001 -0.00105 0.00218 0.00113 -3.12421 D29 -1.00760 0.00000 -0.00119 0.00242 0.00122 -1.00638 D30 1.10249 0.00000 -0.00135 0.00238 0.00103 1.10352 D31 -0.97044 -0.00001 0.00007 0.00013 0.00020 -0.97024 D32 1.14535 0.00000 0.00044 0.00002 0.00046 1.14582 D33 -3.11263 0.00000 0.00019 0.00017 0.00036 -3.11227 D34 1.13448 -0.00002 0.00015 -0.00007 0.00008 1.13456 D35 -3.03291 -0.00001 0.00051 -0.00018 0.00034 -3.03257 D36 -1.00770 -0.00001 0.00027 -0.00003 0.00024 -1.00747 D37 -3.11447 0.00000 0.00015 -0.00002 0.00013 -3.11435 D38 -0.99868 0.00000 0.00051 -0.00013 0.00038 -0.99829 D39 1.02653 0.00000 0.00027 0.00001 0.00028 1.02681 D40 0.97527 -0.00002 -0.00029 0.00007 -0.00022 0.97505 D41 -1.03513 0.00000 0.00005 0.00014 0.00019 -1.03494 D42 -3.05860 -0.00001 -0.00026 0.00033 0.00007 -3.05852 D43 -1.13297 -0.00001 -0.00064 0.00018 -0.00046 -1.13343 D44 3.13982 0.00000 -0.00031 0.00025 -0.00006 3.13976 D45 1.11635 -0.00001 -0.00061 0.00044 -0.00017 1.11618 D46 3.09592 -0.00001 -0.00050 0.00009 -0.00041 3.09551 D47 1.08552 0.00000 -0.00016 0.00016 0.00000 1.08552 D48 -0.93795 -0.00001 -0.00046 0.00035 -0.00012 -0.93806 D49 -0.97539 0.00002 0.00002 -0.00025 -0.00023 -0.97562 D50 -3.09218 0.00002 -0.00016 -0.00033 -0.00049 -3.09268 D51 1.13472 0.00002 -0.00002 -0.00047 -0.00049 1.13422 D52 1.03446 -0.00001 -0.00031 -0.00042 -0.00073 1.03372 D53 -1.08234 -0.00001 -0.00049 -0.00051 -0.00099 -1.08333 D54 -3.13863 -0.00001 -0.00035 -0.00065 -0.00099 -3.13962 D55 3.05942 -0.00002 -0.00017 -0.00048 -0.00065 3.05877 D56 0.94262 -0.00002 -0.00034 -0.00057 -0.00091 0.94171 D57 -1.11366 -0.00002 -0.00021 -0.00071 -0.00092 -1.11458 D58 1.01938 0.00001 -0.00084 -0.00110 -0.00194 1.01744 D59 3.07567 -0.00001 -0.00081 -0.00122 -0.00203 3.07363 D60 -1.09490 0.00000 -0.00094 -0.00098 -0.00192 -1.09682 D61 -3.06351 0.00001 -0.00080 -0.00095 -0.00175 -3.06526 D62 -1.00723 0.00000 -0.00077 -0.00107 -0.00184 -1.00907 D63 1.10539 0.00001 -0.00090 -0.00083 -0.00172 1.10367 D64 -1.02109 0.00000 -0.00090 -0.00092 -0.00182 -1.02291 D65 1.03520 -0.00001 -0.00087 -0.00104 -0.00191 1.03329 D66 -3.13537 0.00000 -0.00100 -0.00079 -0.00179 -3.13716 D67 -1.16861 -0.00001 -0.00148 -0.00135 -0.00283 -1.17144 D68 0.94558 -0.00001 -0.00142 -0.00146 -0.00288 0.94270 D69 3.02789 -0.00002 -0.00131 -0.00157 -0.00288 3.02501 D70 3.03359 0.00000 -0.00165 -0.00127 -0.00292 3.03067 D71 -1.13541 -0.00001 -0.00159 -0.00138 -0.00297 -1.13838 D72 0.94690 -0.00001 -0.00149 -0.00148 -0.00297 0.94393 D73 0.98305 0.00000 -0.00126 -0.00132 -0.00258 0.98048 D74 3.09724 0.00000 -0.00120 -0.00142 -0.00262 3.09462 D75 -1.10363 -0.00001 -0.00109 -0.00153 -0.00262 -1.10625 D76 -0.93630 -0.00001 -0.00075 -0.00030 -0.00106 -0.93736 D77 1.17777 -0.00002 -0.00075 -0.00043 -0.00118 1.17659 D78 -3.01899 0.00000 -0.00087 -0.00013 -0.00100 -3.01999 D79 1.14505 0.00002 -0.00039 -0.00040 -0.00078 1.14426 D80 -3.02407 0.00001 -0.00038 -0.00052 -0.00090 -3.02497 D81 -0.93764 0.00003 -0.00050 -0.00022 -0.00072 -0.93836 D82 -3.08695 -0.00001 -0.00077 -0.00053 -0.00131 -3.08826 D83 -0.97288 -0.00002 -0.00077 -0.00066 -0.00143 -0.97431 D84 1.11355 -0.00001 -0.00089 -0.00036 -0.00125 1.11230 D85 1.06721 0.00001 -0.00070 -0.00200 -0.00270 1.06451 D86 -3.13316 0.00001 -0.00073 -0.00203 -0.00276 -3.13592 D87 -1.05002 0.00001 -0.00073 -0.00194 -0.00266 -1.05268 D88 -1.05692 -0.00003 -0.00110 -0.00194 -0.00304 -1.05997 D89 1.02589 -0.00003 -0.00113 -0.00197 -0.00310 1.02280 D90 3.10903 -0.00003 -0.00113 -0.00187 -0.00300 3.10603 D91 -3.09325 0.00000 -0.00069 -0.00185 -0.00254 -3.09579 D92 -1.01043 0.00000 -0.00072 -0.00187 -0.00260 -1.01303 D93 1.07271 0.00001 -0.00072 -0.00178 -0.00250 1.07021 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008592 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-5.904215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017314 -0.011323 0.001434 2 6 0 0.011280 -0.020739 1.525854 3 6 0 1.439291 0.018234 2.073620 4 6 0 2.266813 1.170049 1.487462 5 6 0 2.298529 1.131464 -0.052985 6 6 0 0.849951 1.139804 -0.579249 7 1 0 0.834567 1.063138 -1.668045 8 1 0 0.367530 2.085747 -0.320042 9 1 0 2.738733 0.164281 -0.339831 10 6 0 3.225898 2.215388 -0.703066 11 6 0 4.668390 2.045003 -0.186608 12 1 0 4.757854 2.274555 0.876478 13 1 0 5.026592 1.022881 -0.342474 14 1 0 5.344535 2.717465 -0.721180 15 6 0 3.257738 2.023214 -2.232314 16 1 0 3.535112 0.998439 -2.497398 17 1 0 2.294986 2.242163 -2.696782 18 1 0 3.995144 2.692659 -2.683164 19 6 0 2.756417 3.648903 -0.395400 20 1 0 2.758577 3.857133 0.676520 21 1 0 3.424178 4.373471 -0.869970 22 1 0 1.749324 3.837078 -0.772801 23 1 0 1.836733 2.118476 1.821070 24 1 0 3.277104 1.118279 1.897744 25 1 0 1.920495 -0.939347 1.841622 26 1 0 1.413046 0.089265 3.167513 27 8 0 -0.752575 1.120873 1.948921 28 1 0 -0.759135 1.147671 2.911940 29 1 0 -0.489361 -0.932253 1.878160 30 1 0 0.422147 -0.969735 -0.342481 31 1 0 -1.013498 0.047360 -0.357413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524461 0.000000 3 C 2.513334 1.529961 0.000000 4 C 2.943495 2.550858 1.534617 0.000000 5 C 2.552032 3.008623 2.549514 1.541257 0.000000 6 C 1.534787 2.545916 2.939890 2.505935 1.541234 7 H 2.146981 3.471827 3.931612 3.466985 2.180888 8 H 2.150279 2.823389 3.339595 2.777202 2.170422 9 H 2.748349 3.309685 2.744928 2.138522 1.100683 10 C 3.968573 4.505787 3.966035 2.609788 1.567645 11 C 5.088845 5.374802 4.432100 3.055426 2.543354 12 H 5.335134 5.312253 4.187720 2.792583 2.866852 13 H 5.126472 5.452811 4.440221 3.314620 2.745528 14 H 6.028908 6.402385 5.508874 4.092062 3.498576 15 C 4.430498 5.370387 5.086036 3.942912 2.542592 16 H 4.431555 5.444508 5.123229 4.185349 2.742624 17 H 4.188837 5.307230 5.332430 4.319505 2.867634 18 H 5.508331 6.399182 6.025937 4.764408 3.497666 19 C 4.588836 4.969232 4.583954 3.151127 2.581551 20 H 4.789073 4.827722 4.292965 2.849541 2.858862 21 H 5.620719 6.057799 5.618949 4.142330 3.527769 22 H 4.290628 4.815325 4.773028 3.534067 2.853087 23 H 3.340270 2.827662 2.152384 1.093516 2.167840 24 H 3.936779 3.478689 2.149091 1.091650 2.182459 25 H 2.805284 2.142114 1.096514 2.166776 2.832085 26 H 3.461538 2.161503 1.096511 2.172461 3.498838 27 O 2.380610 1.437268 2.456754 3.054843 3.649244 28 H 3.227567 1.969760 2.609881 3.344547 4.259149 29 H 2.151031 1.098007 2.159011 3.488383 3.969960 30 H 1.095774 2.135434 2.801465 3.366030 2.831900 31 H 1.093063 2.145111 3.453540 3.927395 3.498211 6 7 8 9 10 6 C 0.000000 7 H 1.091600 0.000000 8 H 1.093036 1.755268 0.000000 9 H 2.139267 2.489568 3.052053 0.000000 10 C 2.611003 2.824417 2.886830 2.139231 0.000000 11 C 3.943860 4.225745 4.303123 2.698920 1.541604 12 H 4.321864 4.830560 4.554367 3.163781 2.201215 13 H 4.184981 4.396799 4.778813 2.443665 2.189657 14 H 4.765547 4.896240 5.032948 3.668021 2.177391 15 C 3.051307 2.666815 3.466122 2.703052 1.541605 16 H 3.302933 2.825766 3.994583 2.446453 2.190025 17 H 2.790567 2.140380 3.064058 3.173283 2.200504 18 H 4.090238 3.697979 4.371758 3.669123 2.177226 19 C 3.156579 3.464002 2.855857 3.485110 1.539492 20 H 3.550168 4.123738 3.138161 3.830211 2.194760 21 H 4.143400 4.278003 3.857357 4.297459 2.173590 22 H 2.849846 3.054994 2.276292 3.828293 2.194313 23 H 2.773639 3.780477 2.596920 3.049914 2.882782 24 H 3.468002 4.322486 3.784203 2.491325 2.823205 25 H 3.365940 4.184131 4.029353 2.578032 4.258153 26 H 3.931786 4.966457 4.152359 3.750272 4.773701 27 O 2.993342 3.950291 2.708101 4.282837 4.905023 28 H 3.844168 4.850082 3.548953 4.876080 5.485324 29 H 3.482246 4.279012 3.830754 4.067243 5.511218 30 H 2.165463 2.461663 3.056053 2.579259 4.258645 31 H 2.171425 2.482923 2.462449 3.754094 4.774128 11 12 13 14 15 11 C 0.000000 12 H 1.091260 0.000000 13 H 1.094229 1.767697 0.000000 14 H 1.093226 1.758657 1.765253 0.000000 15 C 2.485021 3.460940 2.775069 2.668376 0.000000 16 H 2.778375 3.808755 2.620841 3.063334 1.094244 17 H 3.460187 4.339925 3.806716 3.664514 1.091128 18 H 2.665616 3.664367 3.054647 2.381355 1.093247 19 C 2.504343 2.740850 3.471670 2.769850 2.503685 20 H 2.770594 2.557664 3.770309 3.152711 3.474728 21 H 2.727051 3.038786 3.751325 2.540131 2.721652 22 H 3.475068 3.769993 4.341126 3.765865 2.774093 23 H 3.471952 3.074014 4.007050 4.373385 4.296307 24 H 2.671894 2.138359 2.844009 3.700058 4.228081 25 H 4.535526 4.394460 4.274161 5.627102 5.211712 26 H 5.066785 4.605657 5.123414 6.122580 6.025047 27 O 5.899269 5.731139 6.217626 6.844947 5.863409 28 H 6.313813 5.987499 6.639384 7.274517 6.585225 29 H 6.303152 6.230590 6.259354 7.356042 6.298534 30 H 5.209945 5.550643 5.017115 6.161880 4.535393 31 H 6.025247 6.308041 6.118378 6.905532 5.065837 16 17 18 19 20 16 H 0.000000 17 H 1.767630 0.000000 18 H 1.765367 1.758882 0.000000 19 C 3.471271 2.736456 2.771770 0.000000 20 H 4.341531 3.768582 3.764647 1.091960 0.000000 21 H 3.748555 3.025688 2.537479 1.093673 1.761040 22 H 3.771093 2.557969 3.162734 1.091822 1.766218 23 H 4.773693 4.542718 5.027578 2.846185 2.276559 24 H 4.404340 4.830874 4.896833 3.454517 3.043284 25 H 5.018874 5.555120 6.161925 5.172531 5.006602 26 H 6.117269 6.308942 6.904731 5.212487 4.712997 27 O 6.178107 5.668111 6.816712 4.919330 4.629721 28 H 6.908239 6.479455 7.503022 5.436338 4.971176 29 H 6.250557 6.225721 7.352309 6.057321 5.910268 30 H 4.267075 4.400745 5.626565 5.175272 5.458565 31 H 5.116047 4.608240 6.123170 5.213905 5.460031 21 22 23 24 25 21 H 0.000000 22 H 1.761333 0.000000 23 H 3.853139 3.112780 0.000000 24 H 4.275295 4.105824 1.755261 0.000000 25 H 6.151409 5.447820 3.059039 2.465231 0.000000 26 H 6.220961 5.448418 2.471865 2.479092 1.753150 27 O 5.997567 4.587487 2.777783 4.030006 3.376585 28 H 6.496825 5.206015 2.978421 4.161812 3.561129 29 H 7.142739 5.897951 3.836785 4.288511 2.410143 30 H 6.151446 5.005200 4.027289 4.186788 2.648825 31 H 6.218594 4.708258 4.142358 4.964058 3.797059 26 27 28 29 30 26 H 0.000000 27 O 2.690557 0.000000 28 H 2.429796 0.963414 0.000000 29 H 2.514972 2.071139 2.338282 0.000000 30 H 3.797818 3.316796 4.058336 2.400728 0.000000 31 H 4.279600 2.557281 3.458909 2.496427 1.759483 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 -1.804365 1.268430 -0.605021 2 6 0 -2.598338 0.012800 -0.262996 3 6 0 -1.807768 -1.244783 -0.629418 4 6 0 -0.394741 -1.250968 -0.030780 5 6 0 0.405679 0.004449 -0.429187 6 6 0 -0.390675 1.254856 -0.007639 7 1 0 0.125710 2.164524 -0.319796 8 1 0 -0.471027 1.292498 1.081789 9 1 0 0.459851 0.013863 -1.528496 10 6 0 1.896052 -0.003738 0.056852 11 6 0 2.622738 -1.239199 -0.510692 12 1 0 2.240627 -2.172578 -0.093984 13 1 0 2.524983 -1.290635 -1.599331 14 1 0 3.689531 -1.192627 -0.276327 15 6 0 2.624236 1.245598 -0.477423 16 1 0 2.521837 1.329961 -1.563594 17 1 0 2.246541 2.166889 -0.031185 18 1 0 3.691884 1.188573 -0.249242 19 6 0 2.011585 -0.023697 1.591873 20 1 0 1.551129 -0.914752 2.023589 21 1 0 3.063844 -0.023066 1.889986 22 1 0 1.542907 0.851296 2.046630 23 1 0 -0.473647 -1.304317 1.058579 24 1 0 0.118471 -2.157802 -0.356306 25 1 0 -1.747378 -1.303969 -1.722667 26 1 0 -2.360003 -2.135096 -0.305820 27 8 0 -2.886425 0.069469 1.143963 28 1 0 -3.375841 -0.722891 1.390546 29 1 0 -3.545041 0.022981 -0.819116 30 1 0 -1.743144 1.344722 -1.696420 31 1 0 -2.356256 2.144188 -0.253947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720589 0.6634011 0.6178848 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 695.4244061856 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= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 -0.000006 0.000025 Ang= 0.05 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(RB3LYP) = -468.488378646 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0047 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 0.000018188 0.000000221 -0.000065112 2 6 -0.000077237 0.000061638 0.000093194 3 6 0.000028464 0.000018607 -0.000020010 4 6 0.000004737 -0.000011721 0.000041822 5 6 -0.000011574 -0.000043040 -0.000004676 6 6 -0.000023810 0.000004309 -0.000008215 7 1 0.000005924 0.000002691 -0.000002662 8 1 0.000008767 0.000012762 0.000011271 9 1 0.000005671 0.000010381 -0.000001939 10 6 0.000020825 0.000026375 -0.000020334 11 6 0.000066637 0.000003980 0.000032487 12 1 -0.000017789 -0.000007189 -0.000001222 13 1 -0.000004034 -0.000006186 0.000000293 14 1 -0.000013122 -0.000004631 -0.000010565 15 6 -0.000022386 0.000004783 -0.000054910 16 1 0.000005379 -0.000001895 0.000015890 17 1 -0.000000602 -0.000009782 0.000015575 18 1 0.000004702 0.000003743 0.000016694 19 6 -0.000022415 0.000052443 0.000014305 20 1 0.000000353 -0.000020689 0.000006205 21 1 0.000009472 -0.000009375 0.000001266 22 1 -0.000002424 -0.000010881 -0.000001255 23 1 -0.000010358 0.000007366 0.000001311 24 1 -0.000004834 -0.000003948 -0.000006026 25 1 -0.000020156 -0.000013549 -0.000008742 26 1 -0.000008138 0.000000562 -0.000003876 27 8 0.000045697 -0.000059598 -0.000063591 28 1 -0.000000796 -0.000002868 0.000016926 29 1 0.000018931 -0.000009788 -0.000011184 30 1 -0.000001246 -0.000006085 0.000002456 31 1 -0.000002825 0.000011363 0.000014623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093194 RMS 0.000025003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085269 RMS 0.000010859 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= -6.27D-07 DEPred=-5.90D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.44D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00229 0.00239 0.00285 0.00381 Eigenvalues --- 0.00482 0.00493 0.00581 0.01788 0.01885 Eigenvalues --- 0.03417 0.03703 0.03779 0.04384 0.04449 Eigenvalues --- 0.04707 0.04821 0.04845 0.04909 0.05105 Eigenvalues --- 0.05262 0.05282 0.05305 0.05404 0.05490 Eigenvalues --- 0.05498 0.05521 0.05784 0.06048 0.06313 Eigenvalues --- 0.06439 0.07916 0.08187 0.08240 0.08353 Eigenvalues --- 0.08449 0.08513 0.09479 0.12263 0.13688 Eigenvalues --- 0.14620 0.15035 0.15614 0.15889 0.15970 Eigenvalues --- 0.15992 0.16000 0.16000 0.16003 0.16019 Eigenvalues --- 0.16060 0.16168 0.16399 0.16771 0.19828 Eigenvalues --- 0.20852 0.26499 0.27177 0.27502 0.27565 Eigenvalues --- 0.27966 0.28252 0.28513 0.28797 0.28990 Eigenvalues --- 0.29760 0.31554 0.31870 0.31911 0.32005 Eigenvalues --- 0.32043 0.32085 0.32140 0.32182 0.32184 Eigenvalues --- 0.32186 0.32194 0.32239 0.32287 0.32299 Eigenvalues --- 0.32322 0.32405 0.32580 0.32789 0.35482 Eigenvalues --- 0.37633 0.59084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.32820369D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22554 -0.14051 -0.17656 0.07802 0.01350 Iteration 1 RMS(Cart)= 0.00146329 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88081 0.00003 0.00006 0.00010 0.00017 2.88098 R2 2.90033 -0.00001 -0.00002 -0.00001 -0.00003 2.90029 R3 2.07071 0.00000 -0.00003 0.00000 -0.00003 2.07068 R4 2.06559 0.00000 -0.00003 0.00001 -0.00002 2.06557 R5 2.89121 0.00000 0.00014 -0.00006 0.00009 2.89129 R6 2.71604 -0.00009 -0.00034 -0.00014 -0.00048 2.71556 R7 2.07493 0.00000 -0.00003 0.00003 0.00000 2.07493 R8 2.90001 -0.00001 0.00001 -0.00004 -0.00003 2.89997 R9 2.07211 0.00000 -0.00006 0.00002 -0.00004 2.07207 R10 2.07211 0.00000 -0.00005 0.00003 -0.00002 2.07209 R11 2.91255 0.00002 0.00004 0.00005 0.00010 2.91265 R12 2.06645 0.00001 -0.00002 0.00004 0.00002 2.06646 R13 2.06292 -0.00001 -0.00004 -0.00001 -0.00005 2.06287 R14 2.91251 0.00000 0.00007 -0.00002 0.00004 2.91255 R15 2.07999 -0.00001 -0.00004 0.00001 -0.00003 2.07996 R16 2.96242 0.00002 -0.00012 0.00011 -0.00001 2.96241 R17 2.06283 0.00000 -0.00004 0.00002 -0.00002 2.06280 R18 2.06554 0.00001 -0.00005 0.00004 -0.00001 2.06553 R19 2.91321 0.00003 0.00001 0.00011 0.00012 2.91332 R20 2.91321 0.00001 0.00003 0.00001 0.00004 2.91325 R21 2.90922 0.00002 0.00004 0.00002 0.00006 2.90928 R22 2.06218 -0.00001 -0.00002 -0.00001 -0.00004 2.06214 R23 2.06779 0.00000 -0.00002 0.00002 -0.00001 2.06778 R24 2.06590 0.00000 -0.00004 0.00000 -0.00004 2.06586 R25 2.06782 0.00000 -0.00003 0.00001 -0.00002 2.06780 R26 2.06193 -0.00001 -0.00004 -0.00001 -0.00005 2.06188 R27 2.06594 0.00000 -0.00004 0.00001 -0.00003 2.06590 R28 2.06351 0.00000 -0.00002 0.00000 -0.00002 2.06349 R29 2.06674 0.00000 -0.00004 0.00001 -0.00003 2.06671 R30 2.06325 0.00000 -0.00005 0.00003 -0.00002 2.06322 R31 1.82059 0.00002 0.00005 0.00000 0.00005 1.82064 A1 1.96613 0.00000 -0.00004 -0.00001 -0.00005 1.96608 A2 1.88589 0.00000 -0.00002 0.00000 -0.00002 1.88587 A3 1.90169 -0.00001 0.00006 -0.00016 -0.00010 1.90158 A4 1.91434 0.00000 0.00004 0.00009 0.00013 1.91448 A5 1.92531 0.00001 -0.00005 0.00002 -0.00003 1.92528 A6 1.86746 0.00000 0.00001 0.00006 0.00007 1.86753 A7 1.93282 0.00000 -0.00011 -0.00002 -0.00012 1.93269 A8 1.86664 -0.00001 0.00010 -0.00012 -0.00002 1.86662 A9 1.90475 0.00000 -0.00010 0.00004 -0.00006 1.90469 A10 1.95027 0.00001 0.00012 0.00002 0.00013 1.95040 A11 1.90905 -0.00001 -0.00019 -0.00002 -0.00021 1.90884 A12 1.89929 0.00001 0.00019 0.00010 0.00029 1.89958 A13 1.96673 0.00000 0.00006 0.00004 0.00010 1.96684 A14 1.88768 -0.00002 -0.00006 -0.00015 -0.00021 1.88747 A15 1.91397 0.00000 -0.00002 -0.00003 -0.00006 1.91392 A16 1.91559 0.00001 0.00001 0.00010 0.00011 1.91570 A17 1.92339 0.00000 -0.00006 0.00004 -0.00002 1.92337 A18 1.85266 0.00000 0.00007 0.00000 0.00007 1.85273 A19 1.95418 0.00000 -0.00002 -0.00001 -0.00003 1.95416 A20 1.89902 -0.00001 0.00001 0.00001 0.00002 1.89904 A21 1.89642 0.00001 0.00001 0.00000 0.00000 1.89642 A22 1.91211 0.00000 0.00004 -0.00001 0.00003 1.91214 A23 1.93415 0.00000 -0.00003 -0.00001 -0.00004 1.93410 A24 1.86550 0.00000 0.00000 0.00003 0.00003 1.86553 A25 1.89843 0.00000 -0.00001 -0.00007 -0.00008 1.89835 A26 1.86575 0.00000 -0.00006 0.00007 0.00001 1.86576 A27 1.99252 0.00001 0.00004 0.00004 0.00008 1.99260 A28 1.86676 0.00001 -0.00001 0.00017 0.00016 1.86692 A29 1.99398 -0.00002 0.00000 -0.00020 -0.00020 1.99378 A30 1.83683 0.00000 0.00004 0.00002 0.00006 1.83689 A31 1.95697 0.00000 -0.00001 0.00006 0.00004 1.95702 A32 1.89342 0.00000 0.00008 0.00004 0.00011 1.89353 A33 1.89645 0.00001 -0.00006 0.00004 -0.00002 1.89643 A34 1.93205 0.00000 0.00002 -0.00003 -0.00001 1.93204 A35 1.91615 -0.00001 -0.00004 -0.00013 -0.00017 1.91599 A36 1.86617 0.00000 0.00002 0.00003 0.00004 1.86621 A37 1.91579 0.00001 0.00003 0.00009 0.00013 1.91592 A38 1.91494 -0.00001 -0.00004 -0.00009 -0.00013 1.91481 A39 1.96120 -0.00001 0.00001 -0.00014 -0.00013 1.96107 A40 1.87468 0.00000 0.00003 0.00003 0.00006 1.87474 A41 1.89792 0.00000 -0.00008 0.00009 0.00001 1.89792 A42 1.89718 0.00001 0.00005 0.00002 0.00007 1.89725 A43 1.96040 -0.00002 -0.00005 -0.00008 -0.00013 1.96028 A44 1.94103 0.00000 0.00003 -0.00002 0.00002 1.94104 A45 1.92508 -0.00002 -0.00007 -0.00003 -0.00010 1.92498 A46 1.88433 0.00001 -0.00003 0.00004 0.00002 1.88435 A47 1.87157 0.00002 0.00010 0.00008 0.00017 1.87175 A48 1.87807 0.00001 0.00002 0.00002 0.00004 1.87812 A49 1.94152 -0.00002 -0.00006 -0.00012 -0.00019 1.94133 A50 1.95954 -0.00001 0.00005 -0.00005 0.00001 1.95955 A51 1.92483 -0.00001 -0.00003 -0.00001 -0.00004 1.92479 A52 1.88437 0.00001 -0.00004 0.00006 0.00001 1.88439 A53 1.87820 0.00001 0.00002 0.00004 0.00006 1.87827 A54 1.87206 0.00002 0.00006 0.00010 0.00016 1.87222 A55 1.95319 -0.00002 -0.00003 -0.00012 -0.00016 1.95303 A56 1.92195 -0.00001 -0.00004 -0.00001 -0.00005 1.92191 A57 1.95271 -0.00001 0.00003 -0.00007 -0.00004 1.95267 A58 1.87383 0.00002 0.00003 0.00009 0.00011 1.87394 A59 1.88418 0.00001 -0.00003 0.00006 0.00004 1.88421 A60 1.87445 0.00001 0.00004 0.00007 0.00011 1.87456 A61 1.89647 0.00000 0.00019 -0.00006 0.00013 1.89660 D1 -0.91482 0.00000 -0.00014 0.00010 -0.00004 -0.91486 D2 1.21401 0.00000 0.00001 0.00003 0.00004 1.21405 D3 -3.01730 0.00001 0.00023 0.00011 0.00034 -3.01696 D4 1.20271 0.00000 -0.00012 0.00021 0.00009 1.20280 D5 -2.95165 0.00000 0.00002 0.00014 0.00017 -2.95148 D6 -0.89977 0.00001 0.00025 0.00022 0.00046 -0.89931 D7 -3.05734 0.00000 -0.00009 0.00019 0.00011 -3.05723 D8 -0.92851 0.00000 0.00006 0.00013 0.00019 -0.92832 D9 1.12337 0.00001 0.00028 0.00020 0.00048 1.12385 D10 0.97066 0.00000 0.00021 -0.00002 0.00018 0.97084 D11 3.10978 0.00000 0.00028 0.00000 0.00028 3.11006 D12 -1.15052 0.00001 0.00031 0.00008 0.00038 -1.15014 D13 -1.13060 0.00000 0.00023 -0.00009 0.00015 -1.13046 D14 1.00852 0.00000 0.00030 -0.00006 0.00024 1.00876 D15 3.03140 0.00001 0.00033 0.00001 0.00034 3.03175 D16 3.09988 -0.00001 0.00022 -0.00022 0.00000 3.09987 D17 -1.04419 -0.00001 0.00029 -0.00019 0.00009 -1.04409 D18 0.97870 0.00000 0.00032 -0.00012 0.00019 0.97889 D19 0.91623 0.00000 0.00004 -0.00002 0.00002 0.91625 D20 -1.20449 -0.00001 0.00004 -0.00008 -0.00003 -1.20452 D21 3.06559 0.00000 0.00000 0.00003 0.00003 3.06562 D22 -1.16283 0.00001 -0.00009 0.00013 0.00004 -1.16279 D23 2.99964 0.00000 -0.00009 0.00008 -0.00002 2.99962 D24 0.98654 0.00001 -0.00014 0.00018 0.00004 0.98658 D25 3.01615 0.00000 -0.00027 0.00001 -0.00027 3.01588 D26 0.89543 -0.00001 -0.00028 -0.00005 -0.00032 0.89511 D27 -1.11767 0.00000 -0.00032 0.00006 -0.00026 -1.11794 D28 -3.12421 0.00000 -0.00113 0.00124 0.00011 -3.12410 D29 -1.00638 0.00000 -0.00113 0.00115 0.00003 -1.00636 D30 1.10352 0.00000 -0.00117 0.00121 0.00004 1.10356 D31 -0.97024 0.00000 0.00004 -0.00007 -0.00003 -0.97027 D32 1.14582 0.00000 0.00008 -0.00009 0.00000 1.14581 D33 -3.11227 0.00000 0.00009 -0.00005 0.00004 -3.11223 D34 1.13456 -0.00001 0.00001 -0.00016 -0.00015 1.13441 D35 -3.03257 -0.00001 0.00005 -0.00018 -0.00013 -3.03270 D36 -1.00747 -0.00001 0.00006 -0.00014 -0.00008 -1.00755 D37 -3.11435 0.00000 0.00007 -0.00009 -0.00002 -3.11436 D38 -0.99829 0.00000 0.00011 -0.00010 0.00001 -0.99828 D39 1.02681 0.00001 0.00012 -0.00006 0.00005 1.02686 D40 0.97505 0.00000 -0.00006 0.00005 -0.00002 0.97503 D41 -1.03494 -0.00001 -0.00002 -0.00015 -0.00017 -1.03512 D42 -3.05852 -0.00001 -0.00004 -0.00025 -0.00030 -3.05882 D43 -1.13343 0.00001 -0.00009 0.00005 -0.00004 -1.13347 D44 3.13976 0.00000 -0.00004 -0.00015 -0.00019 3.13957 D45 1.11618 -0.00001 -0.00007 -0.00025 -0.00032 1.11586 D46 3.09551 0.00001 -0.00009 0.00003 -0.00006 3.09545 D47 1.08552 0.00000 -0.00004 -0.00017 -0.00022 1.08530 D48 -0.93806 -0.00001 -0.00007 -0.00027 -0.00034 -0.93840 D49 -0.97562 0.00000 -0.00009 -0.00003 -0.00012 -0.97574 D50 -3.09268 0.00000 -0.00019 -0.00010 -0.00029 -3.09297 D51 1.13422 0.00000 -0.00020 -0.00004 -0.00024 1.13398 D52 1.03372 0.00000 -0.00017 0.00010 -0.00007 1.03365 D53 -1.08333 0.00000 -0.00028 0.00004 -0.00024 -1.08358 D54 -3.13962 0.00000 -0.00029 0.00010 -0.00018 -3.13981 D55 3.05877 -0.00001 -0.00013 0.00013 0.00000 3.05877 D56 0.94171 0.00000 -0.00024 0.00006 -0.00017 0.94154 D57 -1.11458 0.00000 -0.00025 0.00013 -0.00012 -1.11469 D58 1.01744 0.00000 -0.00076 -0.00102 -0.00178 1.01565 D59 3.07363 0.00000 -0.00073 -0.00098 -0.00171 3.07192 D60 -1.09682 0.00000 -0.00069 -0.00111 -0.00180 -1.09862 D61 -3.06526 0.00000 -0.00074 -0.00126 -0.00201 -3.06727 D62 -1.00907 0.00000 -0.00071 -0.00122 -0.00193 -1.01100 D63 1.10367 0.00000 -0.00067 -0.00135 -0.00202 1.10165 D64 -1.02291 0.00000 -0.00073 -0.00115 -0.00188 -1.02478 D65 1.03329 0.00000 -0.00070 -0.00111 -0.00180 1.03148 D66 -3.13716 0.00000 -0.00065 -0.00124 -0.00189 -3.13906 D67 -1.17144 0.00000 -0.00044 -0.00057 -0.00101 -1.17246 D68 0.94270 0.00000 -0.00048 -0.00059 -0.00107 0.94163 D69 3.02501 0.00000 -0.00048 -0.00059 -0.00107 3.02394 D70 3.03067 0.00001 -0.00043 -0.00054 -0.00096 3.02970 D71 -1.13838 0.00001 -0.00047 -0.00055 -0.00102 -1.13940 D72 0.94393 0.00000 -0.00047 -0.00056 -0.00102 0.94291 D73 0.98048 -0.00001 -0.00046 -0.00062 -0.00108 0.97939 D74 3.09462 -0.00001 -0.00050 -0.00064 -0.00114 3.09348 D75 -1.10625 -0.00001 -0.00050 -0.00064 -0.00114 -1.10740 D76 -0.93736 -0.00001 -0.00092 -0.00079 -0.00171 -0.93907 D77 1.17659 -0.00001 -0.00098 -0.00084 -0.00183 1.17476 D78 -3.01999 -0.00001 -0.00089 -0.00076 -0.00165 -3.02163 D79 1.14426 0.00000 -0.00089 -0.00071 -0.00160 1.14267 D80 -3.02497 -0.00001 -0.00095 -0.00076 -0.00171 -3.02668 D81 -0.93836 0.00000 -0.00086 -0.00067 -0.00153 -0.93990 D82 -3.08826 0.00000 -0.00094 -0.00058 -0.00152 -3.08977 D83 -0.97431 0.00000 -0.00100 -0.00063 -0.00163 -0.97594 D84 1.11230 0.00001 -0.00091 -0.00054 -0.00145 1.11085 D85 1.06451 0.00000 -0.00115 -0.00013 -0.00128 1.06323 D86 -3.13592 0.00000 -0.00117 -0.00010 -0.00127 -3.13718 D87 -1.05268 0.00001 -0.00112 -0.00007 -0.00119 -1.05387 D88 -1.05997 0.00000 -0.00114 -0.00022 -0.00136 -1.06133 D89 1.02280 0.00000 -0.00116 -0.00019 -0.00135 1.02144 D90 3.10603 0.00000 -0.00111 -0.00016 -0.00127 3.10476 D91 -3.09579 -0.00001 -0.00116 -0.00032 -0.00148 -3.09726 D92 -1.01303 -0.00001 -0.00118 -0.00029 -0.00147 -1.01449 D93 1.07021 -0.00001 -0.00113 -0.00026 -0.00139 1.06882 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006416 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-1.377266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016663 -0.010219 0.001528 2 6 0 0.011216 -0.020511 1.526032 3 6 0 1.439572 0.017379 2.073104 4 6 0 2.267520 1.169045 1.487301 5 6 0 2.298531 1.131345 -0.053233 6 6 0 0.849661 1.140834 -0.578740 7 1 0 0.833681 1.065117 -1.667583 8 1 0 0.368005 2.086858 -0.318431 9 1 0 2.738189 0.164158 -0.340845 10 6 0 3.225897 2.215320 -0.703217 11 6 0 4.668200 2.045991 -0.185704 12 1 0 4.756907 2.277190 0.877067 13 1 0 5.026680 1.023699 -0.339773 14 1 0 5.344411 2.717759 -0.721020 15 6 0 3.258729 2.022244 -2.232352 16 1 0 3.538365 0.997850 -2.496479 17 1 0 2.295696 2.238768 -2.697310 18 1 0 3.994950 2.692905 -2.683289 19 6 0 2.755392 3.648750 -0.396572 20 1 0 2.755480 3.856909 0.675354 21 1 0 3.423867 4.373427 -0.869934 22 1 0 1.748947 3.836529 -0.775860 23 1 0 1.838174 2.117543 1.821687 24 1 0 3.277953 1.116387 1.897054 25 1 0 1.919927 -0.940396 1.840245 26 1 0 1.413866 0.087769 3.167042 27 8 0 -0.751814 1.121015 1.949956 28 1 0 -0.757982 1.147434 2.913014 29 1 0 -0.489449 -0.932165 1.877943 30 1 0 0.420756 -0.968680 -0.343074 31 1 0 -1.014276 0.049340 -0.356773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524549 0.000000 3 C 2.513336 1.530007 0.000000 4 C 2.943559 2.550970 1.534601 0.000000 5 C 2.552075 3.008764 2.549518 1.541307 0.000000 6 C 1.534770 2.545933 2.939800 2.505922 1.541257 7 H 2.147043 3.471917 3.931615 3.466985 2.180894 8 H 2.150243 2.823180 3.339228 2.776906 2.170316 9 H 2.748514 3.309941 2.745014 2.138562 1.100668 10 C 3.968484 4.505847 3.966089 2.609894 1.567638 11 C 5.089189 5.374753 4.431876 3.054708 2.543513 12 H 5.335608 5.312453 4.188312 2.792385 2.867408 13 H 5.126962 5.452199 4.438693 3.312444 2.745266 14 H 6.028999 6.402369 5.508806 4.091754 3.498576 15 C 4.430815 5.370721 5.085841 3.942875 2.542488 16 H 4.433805 5.445955 5.123217 4.185075 2.743075 17 H 4.187560 5.306581 5.331450 4.319266 2.866624 18 H 5.508347 6.399308 6.025917 4.764450 3.497642 19 C 4.587720 4.968941 4.584489 3.152131 2.581460 20 H 4.786421 4.825869 4.292704 2.849907 2.858031 21 H 5.620038 6.057518 5.619079 4.142675 3.527673 22 H 4.289826 4.816136 4.774747 3.536422 2.853464 23 H 3.340397 2.827801 2.152390 1.093526 2.167911 24 H 3.936784 3.478758 2.149059 1.091625 2.182455 25 H 2.805088 2.141983 1.096493 2.166825 2.832085 26 H 3.461540 2.161496 1.096502 2.172422 3.498837 27 O 2.380466 1.437013 2.456695 3.054953 3.649312 28 H 3.227536 1.969639 2.609926 3.344666 4.259243 29 H 2.151062 1.098008 2.158898 3.488347 3.969930 30 H 1.095759 2.135487 2.801467 3.366107 2.831987 31 H 1.093052 2.145104 3.453505 3.927408 3.498223 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.093030 1.755283 0.000000 9 H 2.139399 2.489802 3.052057 0.000000 10 C 2.610845 2.824122 2.886539 2.139261 0.000000 11 C 3.943987 4.226301 4.302437 2.700057 1.541665 12 H 4.321719 4.830742 4.552791 3.165981 2.201163 13 H 4.185488 4.398413 4.778495 2.444586 2.189720 14 H 4.765471 4.896315 5.032369 3.668488 2.177353 15 C 3.052037 2.667568 3.467500 2.702082 1.541626 16 H 3.305646 2.829648 3.997626 2.445830 2.189899 17 H 2.790128 2.138991 3.065637 3.170604 2.200506 18 H 4.090342 3.697969 4.372022 3.668931 2.177203 19 C 3.155097 3.461734 2.853985 3.485080 1.539522 20 H 3.547105 4.120286 3.133803 3.830061 2.194667 21 H 4.142582 4.276707 3.856273 4.297445 2.173571 22 H 2.848569 3.051820 2.275432 3.828073 2.194305 23 H 2.773656 3.780424 2.596622 3.049965 2.882790 24 H 3.467961 4.322468 3.783911 2.491240 2.823433 25 H 3.365780 4.184120 4.028971 2.578128 4.258321 26 H 3.931687 4.966430 4.151953 3.750326 4.773766 27 O 2.993228 3.950127 2.707846 4.282927 4.904999 28 H 3.844074 4.849952 3.548606 4.876232 5.485326 29 H 3.482217 4.279084 3.830638 4.067258 5.511156 30 H 2.165536 2.461942 3.056093 2.579500 4.258682 31 H 2.171380 2.482936 2.462448 3.754255 4.773946 11 12 13 14 15 11 C 0.000000 12 H 1.091240 0.000000 13 H 1.094225 1.767687 0.000000 14 H 1.093204 1.758734 1.765260 0.000000 15 C 2.485144 3.460928 2.775716 2.667946 0.000000 16 H 2.777555 3.808198 2.620521 3.061396 1.094232 17 H 3.460361 4.339954 3.806920 3.664672 1.091101 18 H 2.666401 3.664633 3.056597 2.381631 1.093229 19 C 2.504423 2.740328 3.471724 2.770385 2.503789 20 H 2.771162 2.557716 3.770399 3.154376 3.474767 21 H 2.726443 3.036976 3.751101 2.540060 2.722409 22 H 3.475104 3.769818 4.341165 3.765902 2.773525 23 H 3.470416 3.071937 4.004369 4.372564 4.296777 24 H 2.671111 2.138958 2.840780 3.699858 4.227640 25 H 4.536076 4.396479 4.273413 5.627545 5.211111 26 H 5.066186 4.605809 5.121147 6.122341 6.024880 27 O 5.898574 5.730082 6.216375 6.844535 5.864160 28 H 6.312916 5.986270 6.637638 7.274017 6.585898 29 H 6.303126 6.231048 6.258701 7.355982 6.298564 30 H 5.210930 5.552172 5.018378 6.162390 4.535316 31 H 6.025481 6.308109 6.119053 6.905508 5.066431 16 17 18 19 20 16 H 0.000000 17 H 1.767607 0.000000 18 H 1.765384 1.758949 0.000000 19 C 3.471301 2.737291 2.771140 0.000000 20 H 4.341388 3.768904 3.764528 1.091950 0.000000 21 H 3.748770 3.028009 2.537429 1.093658 1.761092 22 H 3.771027 2.558074 3.160805 1.091811 1.766223 23 H 4.773984 4.543716 5.027677 2.847202 2.276164 24 H 4.402840 4.830398 4.896839 3.456393 3.045651 25 H 5.018298 5.553169 6.161895 5.173163 5.006920 26 H 6.116962 6.308332 6.904716 5.213409 4.713264 27 O 6.179934 5.668665 6.816859 4.918956 4.627184 28 H 6.909673 6.480100 7.503163 5.436335 4.969184 29 H 6.251705 6.224531 7.352265 6.056996 5.908554 30 H 4.268943 4.398357 5.626604 5.174364 5.456595 31 H 5.119038 4.607344 6.123190 5.212268 5.456549 21 22 23 24 25 21 H 0.000000 22 H 1.761382 0.000000 23 H 3.853344 3.116107 0.000000 24 H 4.276193 4.108710 1.755265 0.000000 25 H 6.151716 5.449059 3.059087 2.465323 0.000000 26 H 6.221266 5.450868 2.471842 2.479061 1.753172 27 O 5.997189 4.588888 2.778050 4.030117 3.376336 28 H 6.496583 5.208043 2.978612 4.161959 3.561048 29 H 7.142421 5.898604 3.836888 4.288385 2.409684 30 H 6.150964 5.004141 4.027410 4.186794 2.648621 31 H 6.217570 4.706786 4.142418 4.964026 3.796842 26 27 28 29 30 26 H 0.000000 27 O 2.690552 0.000000 28 H 2.429885 0.963440 0.000000 29 H 2.514885 2.071128 2.338421 0.000000 30 H 3.797798 3.316584 4.058259 2.400567 0.000000 31 H 4.279559 2.557024 3.458758 2.496549 1.759508 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 -1.804261 1.268373 -0.605115 2 6 0 -2.598383 0.012787 -0.262884 3 6 0 -1.807793 -1.244844 -0.629293 4 6 0 -0.394729 -1.251132 -0.030787 5 6 0 0.405760 0.004254 -0.429349 6 6 0 -0.390583 1.254681 -0.007752 7 1 0 0.125916 2.164339 -0.319712 8 1 0 -0.470952 1.292059 1.081678 9 1 0 0.459978 0.013524 -1.528642 10 6 0 1.896076 -0.003703 0.056844 11 6 0 2.622426 -1.240590 -0.508187 12 1 0 2.240504 -2.172862 -0.088892 13 1 0 2.523925 -1.294720 -1.596624 14 1 0 3.689344 -1.193317 -0.274633 15 6 0 2.624715 1.244391 -0.479773 16 1 0 2.523725 1.325626 -1.566301 17 1 0 2.246094 2.166774 -0.036652 18 1 0 3.692040 1.188185 -0.249969 19 6 0 2.011262 -0.020747 1.591956 20 1 0 1.549116 -0.910161 2.025223 21 1 0 3.063458 -0.021344 1.890234 22 1 0 1.543939 0.855946 2.044802 23 1 0 -0.473525 -1.304459 1.058592 24 1 0 0.118388 -2.157967 -0.356370 25 1 0 -1.747622 -1.303916 -1.722539 26 1 0 -2.360048 -2.135104 -0.305615 27 8 0 -2.886403 0.069700 1.143818 28 1 0 -3.375817 -0.722608 1.390678 29 1 0 -3.544931 0.022871 -0.819271 30 1 0 -1.743190 1.344573 -1.696515 31 1 0 -2.356066 2.144142 -0.253968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720896 0.6634163 0.6178920 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 695.4299514512 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= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000458 0.000016 0.000031 Ang= 0.05 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(RB3LYP) = -468.488378693 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0047 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 0.000009150 0.000001770 -0.000029291 2 6 0.000022201 -0.000012912 0.000014742 3 6 -0.000006290 0.000021547 -0.000021150 4 6 0.000000944 -0.000015922 0.000007492 5 6 -0.000030350 -0.000022971 0.000013847 6 6 -0.000002978 -0.000007568 0.000011695 7 1 -0.000002967 -0.000002563 -0.000007797 8 1 -0.000000195 0.000005557 0.000005628 9 1 0.000005693 0.000002720 0.000000013 10 6 0.000017472 0.000027527 -0.000015199 11 6 0.000009037 -0.000002535 0.000007144 12 1 -0.000007163 0.000001405 0.000009463 13 1 -0.000001271 -0.000009038 -0.000003008 14 1 0.000001631 0.000004039 -0.000005651 15 6 -0.000003868 -0.000002081 -0.000011029 16 1 0.000005202 -0.000005919 0.000003731 17 1 -0.000001996 0.000003650 0.000001944 18 1 0.000007866 0.000006600 0.000003233 19 6 -0.000004433 0.000016535 0.000008148 20 1 0.000001796 -0.000005859 0.000011188 21 1 0.000008077 0.000002857 0.000001451 22 1 0.000001586 -0.000001828 -0.000001857 23 1 -0.000006352 0.000006386 0.000000620 24 1 0.000007817 -0.000004125 0.000002096 25 1 0.000002856 -0.000016671 -0.000004475 26 1 -0.000004114 -0.000003947 0.000004698 27 8 -0.000019651 0.000023676 0.000008772 28 1 0.000000229 -0.000004026 -0.000009294 29 1 -0.000003459 -0.000003895 -0.000006348 30 1 0.000002769 -0.000007422 -0.000007596 31 1 -0.000009238 0.000005012 0.000006790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030350 RMS 0.000010255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038600 RMS 0.000005400 Search for a local minimum. Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.71D-08 DEPred=-1.38D-07 R= 3.42D-01 Trust test= 3.42D-01 RLast= 9.21D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00235 0.00240 0.00290 0.00384 Eigenvalues --- 0.00478 0.00495 0.00579 0.01762 0.01933 Eigenvalues --- 0.03420 0.03685 0.03771 0.04383 0.04451 Eigenvalues --- 0.04709 0.04809 0.04835 0.04949 0.05110 Eigenvalues --- 0.05264 0.05278 0.05318 0.05405 0.05477 Eigenvalues --- 0.05496 0.05516 0.05786 0.06021 0.06284 Eigenvalues --- 0.06468 0.07929 0.08163 0.08278 0.08305 Eigenvalues --- 0.08384 0.08519 0.09491 0.12356 0.13400 Eigenvalues --- 0.14651 0.14818 0.15296 0.15637 0.15969 Eigenvalues --- 0.15991 0.16000 0.16001 0.16013 0.16014 Eigenvalues --- 0.16069 0.16134 0.16268 0.16749 0.20215 Eigenvalues --- 0.20915 0.26937 0.27190 0.27495 0.27560 Eigenvalues --- 0.28056 0.28266 0.28385 0.28758 0.29253 Eigenvalues --- 0.29608 0.31607 0.31886 0.31915 0.32003 Eigenvalues --- 0.32083 0.32101 0.32161 0.32184 0.32185 Eigenvalues --- 0.32187 0.32217 0.32251 0.32287 0.32302 Eigenvalues --- 0.32345 0.32440 0.32645 0.32834 0.35317 Eigenvalues --- 0.40549 0.59584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.13742446D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05276 0.00263 -0.07714 0.00143 0.02033 Iteration 1 RMS(Cart)= 0.00040772 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88098 0.00001 0.00003 0.00003 0.00006 2.88104 R2 2.90029 -0.00001 -0.00001 -0.00003 -0.00004 2.90026 R3 2.07068 0.00001 0.00000 0.00002 0.00002 2.07070 R4 2.06557 0.00001 0.00000 0.00001 0.00001 2.06558 R5 2.89129 -0.00001 0.00002 -0.00003 -0.00001 2.89128 R6 2.71556 0.00003 -0.00003 0.00003 0.00000 2.71556 R7 2.07493 0.00000 -0.00001 0.00001 0.00000 2.07493 R8 2.89997 -0.00001 -0.00001 -0.00002 -0.00004 2.89994 R9 2.07207 0.00002 0.00000 0.00003 0.00003 2.07210 R10 2.07209 0.00001 -0.00001 0.00002 0.00001 2.07210 R11 2.91265 0.00000 0.00002 0.00000 0.00002 2.91267 R12 2.06646 0.00001 0.00000 0.00003 0.00003 2.06649 R13 2.06287 0.00001 -0.00001 0.00002 0.00001 2.06288 R14 2.91255 0.00000 0.00002 0.00001 0.00003 2.91258 R15 2.07996 0.00000 -0.00001 0.00000 -0.00001 2.07995 R16 2.96241 0.00004 0.00005 0.00010 0.00015 2.96255 R17 2.06280 0.00001 -0.00001 0.00002 0.00001 2.06282 R18 2.06553 0.00001 -0.00001 0.00001 0.00000 2.06553 R19 2.91332 0.00000 0.00001 0.00000 0.00002 2.91334 R20 2.91325 0.00001 0.00001 0.00002 0.00003 2.91328 R21 2.90928 0.00001 0.00002 0.00002 0.00004 2.90932 R22 2.06214 0.00001 -0.00001 0.00002 0.00001 2.06215 R23 2.06778 0.00001 0.00000 0.00002 0.00002 2.06780 R24 2.06586 0.00001 -0.00001 0.00002 0.00001 2.06587 R25 2.06780 0.00001 0.00000 0.00002 0.00001 2.06781 R26 2.06188 0.00000 -0.00001 0.00001 -0.00001 2.06188 R27 2.06590 0.00001 -0.00001 0.00001 0.00001 2.06591 R28 2.06349 0.00001 -0.00001 0.00002 0.00001 2.06350 R29 2.06671 0.00001 -0.00001 0.00002 0.00001 2.06672 R30 2.06322 0.00000 -0.00001 0.00000 -0.00001 2.06321 R31 1.82064 -0.00001 0.00001 -0.00001 0.00000 1.82064 A1 1.96608 -0.00001 -0.00001 -0.00005 -0.00007 1.96602 A2 1.88587 0.00001 0.00000 0.00005 0.00006 1.88593 A3 1.90158 -0.00001 -0.00003 -0.00009 -0.00012 1.90147 A4 1.91448 0.00000 0.00002 0.00005 0.00006 1.91454 A5 1.92528 0.00001 0.00000 0.00002 0.00001 1.92530 A6 1.86753 0.00000 0.00003 0.00003 0.00006 1.86758 A7 1.93269 0.00000 -0.00001 0.00001 0.00000 1.93270 A8 1.86662 0.00000 -0.00001 -0.00002 -0.00003 1.86660 A9 1.90469 0.00000 -0.00002 -0.00003 -0.00004 1.90465 A10 1.95040 0.00000 0.00002 0.00003 0.00005 1.95045 A11 1.90884 0.00000 -0.00003 0.00001 -0.00002 1.90882 A12 1.89958 0.00000 0.00004 -0.00001 0.00004 1.89961 A13 1.96684 0.00000 0.00001 0.00004 0.00005 1.96688 A14 1.88747 0.00000 -0.00004 -0.00002 -0.00006 1.88742 A15 1.91392 0.00000 -0.00001 -0.00002 -0.00003 1.91389 A16 1.91570 0.00000 0.00003 0.00001 0.00004 1.91573 A17 1.92337 0.00000 -0.00001 0.00001 0.00000 1.92337 A18 1.85273 0.00000 0.00002 -0.00003 -0.00001 1.85272 A19 1.95416 0.00000 0.00000 -0.00002 -0.00002 1.95413 A20 1.89904 0.00000 -0.00002 0.00003 0.00000 1.89904 A21 1.89642 0.00000 0.00001 0.00000 0.00001 1.89644 A22 1.91214 0.00000 0.00000 -0.00002 -0.00002 1.91212 A23 1.93410 0.00000 -0.00001 0.00000 0.00000 1.93410 A24 1.86553 0.00000 0.00002 0.00001 0.00003 1.86556 A25 1.89835 0.00000 -0.00001 0.00003 0.00002 1.89836 A26 1.86576 0.00000 0.00000 -0.00004 -0.00004 1.86572 A27 1.99260 0.00000 0.00002 -0.00002 0.00000 1.99260 A28 1.86692 0.00000 0.00002 0.00003 0.00005 1.86698 A29 1.99378 0.00001 -0.00001 0.00004 0.00003 1.99381 A30 1.83689 0.00000 -0.00001 -0.00005 -0.00006 1.83683 A31 1.95702 0.00000 0.00001 0.00002 0.00003 1.95704 A32 1.89353 -0.00001 0.00001 -0.00002 -0.00001 1.89352 A33 1.89643 0.00000 -0.00001 -0.00002 -0.00003 1.89640 A34 1.93204 0.00000 0.00000 0.00003 0.00004 1.93207 A35 1.91599 0.00000 -0.00003 -0.00003 -0.00006 1.91593 A36 1.86621 0.00000 0.00002 0.00002 0.00003 1.86625 A37 1.91592 0.00000 0.00001 -0.00005 -0.00004 1.91587 A38 1.91481 0.00000 -0.00001 -0.00001 -0.00003 1.91478 A39 1.96107 0.00000 0.00000 0.00003 0.00002 1.96109 A40 1.87474 0.00000 -0.00001 -0.00001 -0.00002 1.87472 A41 1.89792 0.00000 0.00000 -0.00003 -0.00003 1.89789 A42 1.89725 0.00000 0.00002 0.00008 0.00010 1.89735 A43 1.96028 -0.00001 -0.00002 -0.00005 -0.00007 1.96021 A44 1.94104 0.00000 -0.00002 -0.00001 -0.00002 1.94102 A45 1.92498 0.00000 -0.00003 -0.00001 -0.00005 1.92493 A46 1.88435 0.00001 0.00001 0.00004 0.00005 1.88439 A47 1.87175 0.00001 0.00005 0.00003 0.00008 1.87182 A48 1.87812 0.00000 0.00001 0.00001 0.00003 1.87814 A49 1.94133 -0.00001 -0.00005 -0.00003 -0.00008 1.94126 A50 1.95955 0.00000 0.00000 0.00001 0.00001 1.95955 A51 1.92479 0.00000 -0.00002 -0.00001 -0.00003 1.92476 A52 1.88439 0.00000 0.00001 0.00002 0.00003 1.88442 A53 1.87827 0.00000 0.00002 0.00000 0.00002 1.87829 A54 1.87222 0.00000 0.00005 0.00001 0.00006 1.87228 A55 1.95303 -0.00001 -0.00003 -0.00004 -0.00007 1.95296 A56 1.92191 0.00000 -0.00002 0.00000 -0.00002 1.92189 A57 1.95267 0.00000 -0.00001 -0.00001 -0.00003 1.95265 A58 1.87394 0.00000 0.00003 0.00001 0.00004 1.87398 A59 1.88421 0.00001 0.00001 0.00003 0.00004 1.88426 A60 1.87456 0.00000 0.00003 0.00001 0.00004 1.87460 A61 1.89660 0.00000 0.00002 -0.00002 0.00000 1.89659 D1 -0.91486 0.00000 0.00000 -0.00002 -0.00003 -0.91489 D2 1.21405 0.00000 0.00001 0.00001 0.00002 1.21406 D3 -3.01696 0.00000 0.00005 -0.00002 0.00002 -3.01694 D4 1.20280 0.00000 0.00001 0.00004 0.00005 1.20285 D5 -2.95148 0.00000 0.00002 0.00007 0.00009 -2.95139 D6 -0.89931 0.00000 0.00006 0.00004 0.00010 -0.89921 D7 -3.05723 0.00000 0.00003 0.00005 0.00008 -3.05715 D8 -0.92832 0.00000 0.00004 0.00008 0.00013 -0.92820 D9 1.12385 0.00000 0.00008 0.00005 0.00013 1.12398 D10 0.97084 0.00000 0.00001 0.00002 0.00004 0.97088 D11 3.11006 0.00000 0.00003 0.00006 0.00009 3.11015 D12 -1.15014 0.00000 0.00005 0.00006 0.00011 -1.15003 D13 -1.13046 0.00000 0.00001 -0.00004 -0.00004 -1.13049 D14 1.00876 0.00000 0.00002 0.00000 0.00002 1.00878 D15 3.03175 0.00000 0.00004 0.00000 0.00004 3.03178 D16 3.09987 -0.00001 -0.00003 -0.00012 -0.00015 3.09972 D17 -1.04409 0.00000 -0.00002 -0.00008 -0.00010 -1.04419 D18 0.97889 0.00000 0.00000 -0.00008 -0.00008 0.97881 D19 0.91625 0.00000 0.00001 0.00002 0.00003 0.91628 D20 -1.20452 0.00000 0.00000 -0.00001 -0.00001 -1.20454 D21 3.06562 0.00000 0.00000 0.00004 0.00004 3.06566 D22 -1.16279 0.00000 0.00001 0.00001 0.00003 -1.16276 D23 2.99962 0.00000 0.00001 -0.00002 -0.00001 2.99961 D24 0.98658 0.00000 0.00001 0.00004 0.00004 0.98662 D25 3.01588 0.00000 -0.00003 -0.00001 -0.00004 3.01585 D26 0.89511 0.00000 -0.00004 -0.00003 -0.00007 0.89503 D27 -1.11794 0.00000 -0.00004 0.00002 -0.00002 -1.11795 D28 -3.12410 0.00000 -0.00080 0.00071 -0.00009 -3.12419 D29 -1.00636 0.00000 -0.00081 0.00073 -0.00008 -1.00643 D30 1.10356 0.00000 -0.00080 0.00076 -0.00005 1.10351 D31 -0.97027 0.00000 -0.00002 0.00006 0.00005 -0.97022 D32 1.14581 0.00000 -0.00003 0.00004 0.00001 1.14582 D33 -3.11223 0.00000 -0.00001 0.00007 0.00006 -3.11217 D34 1.13441 0.00000 -0.00004 0.00008 0.00003 1.13444 D35 -3.03270 0.00000 -0.00006 0.00006 -0.00001 -3.03270 D36 -1.00755 0.00000 -0.00004 0.00008 0.00004 -1.00751 D37 -3.11436 0.00000 -0.00001 0.00005 0.00005 -3.11432 D38 -0.99828 0.00000 -0.00002 0.00003 0.00001 -0.99828 D39 1.02686 0.00000 0.00000 0.00006 0.00005 1.02692 D40 0.97503 0.00000 0.00001 -0.00008 -0.00007 0.97496 D41 -1.03512 0.00000 -0.00001 -0.00011 -0.00012 -1.03524 D42 -3.05882 0.00000 0.00000 -0.00001 -0.00001 -3.05883 D43 -1.13347 0.00000 0.00004 -0.00009 -0.00005 -1.13352 D44 3.13957 0.00000 0.00002 -0.00012 -0.00010 3.13947 D45 1.11586 0.00000 0.00003 -0.00002 0.00001 1.11587 D46 3.09545 0.00000 0.00002 -0.00009 -0.00007 3.09538 D47 1.08530 0.00000 0.00000 -0.00012 -0.00012 1.08518 D48 -0.93840 0.00000 0.00001 -0.00002 -0.00001 -0.93842 D49 -0.97574 0.00000 -0.00002 -0.00001 -0.00002 -0.97576 D50 -3.09297 0.00000 -0.00003 -0.00002 -0.00005 -3.09302 D51 1.13398 0.00000 -0.00004 -0.00004 -0.00008 1.13390 D52 1.03365 0.00000 -0.00001 -0.00002 -0.00003 1.03362 D53 -1.08358 0.00000 -0.00003 -0.00003 -0.00006 -1.08364 D54 -3.13981 0.00000 -0.00004 -0.00005 -0.00009 -3.13990 D55 3.05877 0.00000 -0.00002 -0.00004 -0.00006 3.05871 D56 0.94154 0.00000 -0.00004 -0.00005 -0.00009 0.94145 D57 -1.11469 0.00000 -0.00005 -0.00007 -0.00012 -1.11481 D58 1.01565 0.00000 -0.00021 -0.00028 -0.00048 1.01517 D59 3.07192 -0.00001 -0.00022 -0.00033 -0.00054 3.07138 D60 -1.09862 0.00000 -0.00020 -0.00022 -0.00042 -1.09904 D61 -3.06727 0.00000 -0.00022 -0.00022 -0.00043 -3.06770 D62 -1.01100 0.00000 -0.00023 -0.00027 -0.00049 -1.01149 D63 1.10165 0.00000 -0.00021 -0.00016 -0.00037 1.10127 D64 -1.02478 0.00000 -0.00020 -0.00019 -0.00039 -1.02518 D65 1.03148 0.00000 -0.00022 -0.00024 -0.00045 1.03103 D66 -3.13906 0.00000 -0.00020 -0.00013 -0.00033 -3.13939 D67 -1.17246 0.00000 -0.00021 -0.00015 -0.00037 -1.17282 D68 0.94163 0.00000 -0.00023 -0.00014 -0.00037 0.94126 D69 3.02394 0.00000 -0.00024 -0.00014 -0.00039 3.02355 D70 3.02970 0.00000 -0.00020 -0.00010 -0.00030 3.02940 D71 -1.13940 0.00000 -0.00021 -0.00009 -0.00031 -1.13970 D72 0.94291 0.00000 -0.00023 -0.00009 -0.00032 0.94259 D73 0.97939 0.00000 -0.00022 -0.00017 -0.00039 0.97901 D74 3.09348 0.00000 -0.00023 -0.00016 -0.00040 3.09309 D75 -1.10740 0.00000 -0.00024 -0.00016 -0.00041 -1.10781 D76 -0.93907 0.00000 -0.00016 -0.00016 -0.00032 -0.93940 D77 1.17476 0.00000 -0.00018 -0.00015 -0.00033 1.17443 D78 -3.02163 0.00000 -0.00014 -0.00014 -0.00028 -3.02191 D79 1.14267 0.00000 -0.00016 -0.00024 -0.00040 1.14227 D80 -3.02668 0.00000 -0.00018 -0.00023 -0.00041 -3.02709 D81 -0.93990 0.00000 -0.00014 -0.00022 -0.00035 -0.94025 D82 -3.08977 0.00000 -0.00016 -0.00024 -0.00040 -3.09017 D83 -0.97594 0.00000 -0.00018 -0.00023 -0.00041 -0.97635 D84 1.11085 0.00000 -0.00014 -0.00022 -0.00035 1.11050 D85 1.06323 0.00000 -0.00025 -0.00059 -0.00085 1.06238 D86 -3.13718 0.00000 -0.00025 -0.00060 -0.00086 -3.13804 D87 -1.05387 0.00000 -0.00023 -0.00060 -0.00083 -1.05470 D88 -1.06133 0.00000 -0.00026 -0.00052 -0.00078 -1.06211 D89 1.02144 0.00000 -0.00026 -0.00053 -0.00079 1.02065 D90 3.10476 0.00000 -0.00024 -0.00053 -0.00077 3.10399 D91 -3.09726 0.00000 -0.00026 -0.00054 -0.00080 -3.09806 D92 -1.01449 0.00000 -0.00026 -0.00055 -0.00081 -1.01530 D93 1.06882 0.00000 -0.00024 -0.00055 -0.00079 1.06804 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.148705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016486 -0.010061 0.001569 2 6 0 0.011264 -0.020521 1.526107 3 6 0 1.439696 0.017190 2.072973 4 6 0 2.267690 1.168839 1.487249 5 6 0 2.298438 1.131372 -0.053306 6 6 0 0.849475 1.141025 -0.578595 7 1 0 0.833287 1.065529 -1.667457 8 1 0 0.367939 2.087024 -0.317968 9 1 0 2.738041 0.164219 -0.341096 10 6 0 3.225863 2.215396 -0.703310 11 6 0 4.668084 2.046208 -0.185496 12 1 0 4.756569 2.277910 0.877189 13 1 0 5.026494 1.023803 -0.339041 14 1 0 5.344390 2.717687 -0.721064 15 6 0 3.259011 2.022035 -2.232419 16 1 0 3.539136 0.997684 -2.496224 17 1 0 2.295957 2.238041 -2.697568 18 1 0 3.995054 2.692906 -2.683342 19 6 0 2.755250 3.648860 -0.396874 20 1 0 2.754411 3.856785 0.675104 21 1 0 3.424267 4.373513 -0.869519 22 1 0 1.749175 3.836791 -0.777050 23 1 0 1.838490 2.117346 1.821837 24 1 0 3.278191 1.115987 1.896824 25 1 0 1.919887 -0.940638 1.839916 26 1 0 1.414125 0.087416 3.166931 27 8 0 -0.751663 1.120997 1.950234 28 1 0 -0.757768 1.147282 2.913296 29 1 0 -0.489387 -0.932210 1.877949 30 1 0 0.420398 -0.968528 -0.343262 31 1 0 -1.014542 0.049711 -0.356452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524583 0.000000 3 C 2.513361 1.530000 0.000000 4 C 2.943632 2.550989 1.534582 0.000000 5 C 2.552094 3.008748 2.549490 1.541317 0.000000 6 C 1.534751 2.545890 2.939758 2.505957 1.541271 7 H 2.147023 3.471899 3.931610 3.467039 2.180937 8 H 2.150207 2.823044 3.339083 2.776856 2.170287 9 H 2.748573 3.309968 2.745004 2.138536 1.100663 10 C 3.968578 4.505915 3.966138 2.609967 1.567716 11 C 5.089263 5.374656 4.431713 3.054463 2.543545 12 H 5.335720 5.312420 4.188365 2.792263 2.867539 13 H 5.126897 5.451782 4.438041 3.311703 2.745088 14 H 6.029044 6.402328 5.508717 4.091658 3.498589 15 C 4.431036 5.370885 5.085834 3.942917 2.542541 16 H 4.434364 5.446262 5.123141 4.184965 2.743183 17 H 4.187516 5.306633 5.331362 4.319339 2.866504 18 H 5.508519 6.399432 6.025931 4.764494 3.497712 19 C 4.587733 4.969072 4.584741 3.152482 2.581562 20 H 4.785643 4.825201 4.292435 2.849830 2.857686 21 H 5.620275 6.057652 5.619104 4.142700 3.527772 22 H 4.290307 4.817024 4.775747 3.537496 2.853908 23 H 3.340500 2.827842 2.152385 1.093539 2.167916 24 H 3.936838 3.478777 2.149057 1.091630 2.182466 25 H 2.805072 2.141946 1.096510 2.166848 2.832104 26 H 3.461562 2.161475 1.096508 2.172413 3.498825 27 O 2.380471 1.437013 2.456727 3.055018 3.649301 28 H 3.227548 1.969636 2.609999 3.344767 4.259269 29 H 2.151062 1.098007 2.158878 3.488341 3.969896 30 H 1.095769 2.135567 2.801571 3.366244 2.832082 31 H 1.093056 2.145050 3.453469 3.927433 3.498246 6 7 8 9 10 6 C 0.000000 7 H 1.091596 0.000000 8 H 1.093032 1.755313 0.000000 9 H 2.139448 2.489916 3.052065 0.000000 10 C 2.610947 2.824215 2.886641 2.139275 0.000000 11 C 3.944066 4.226536 4.302379 2.700215 1.541674 12 H 4.321713 4.830863 4.552463 3.166444 2.201125 13 H 4.185525 4.398797 4.778391 2.444567 2.189717 14 H 4.765546 4.896461 5.032424 3.668464 2.177331 15 C 3.052405 2.667999 3.468089 2.701850 1.541642 16 H 3.306376 2.830738 3.998494 2.445607 2.189864 17 H 2.790305 2.138999 3.066358 3.170037 2.200522 18 H 4.090595 3.698263 4.372419 3.668849 2.177199 19 C 3.155034 3.461492 2.853912 3.485130 1.539544 20 H 3.546251 4.119395 3.132649 3.829879 2.194641 21 H 4.142846 4.276990 3.856602 4.297475 2.173581 22 H 2.848860 3.051487 2.276017 3.828276 2.194303 23 H 2.773703 3.780467 2.596576 3.049947 2.882843 24 H 3.467995 4.322523 3.783885 2.491167 2.823498 25 H 3.365754 4.184145 4.028864 2.578158 4.258418 26 H 3.931652 4.966426 4.151803 3.750321 4.773831 27 O 2.993162 3.950042 2.707667 4.282949 4.905071 28 H 3.844030 4.849891 3.548436 4.876285 5.485437 29 H 3.482163 4.279057 3.830513 4.067260 5.511207 30 H 2.165572 2.461983 3.056107 2.579649 4.258831 31 H 2.171376 2.482961 2.462394 3.754362 4.774049 11 12 13 14 15 11 C 0.000000 12 H 1.091245 0.000000 13 H 1.094233 1.767727 0.000000 14 H 1.093210 1.758793 1.765288 0.000000 15 C 2.485149 3.460898 2.775850 2.667758 0.000000 16 H 2.777299 3.808023 2.620373 3.060807 1.094238 17 H 3.460389 4.339941 3.806948 3.664638 1.091098 18 H 2.666537 3.664629 3.057044 2.381565 1.093234 19 C 2.504417 2.740076 3.471717 2.770529 2.503909 20 H 2.771456 2.557797 3.770496 3.155127 3.474855 21 H 2.726044 3.036045 3.750879 2.539817 2.722913 22 H 3.475076 3.769753 4.341149 3.765780 2.773273 23 H 3.470021 3.071372 4.003574 4.372424 4.296971 24 H 2.670800 2.139001 2.839746 3.699725 4.227522 25 H 4.536092 4.396892 4.272925 5.627538 5.211007 26 H 5.065953 4.605770 5.120339 6.122240 6.024893 27 O 5.898391 5.729790 6.215893 6.844496 5.864466 28 H 6.312721 5.985981 6.637065 7.274000 6.586204 29 H 6.303037 6.231087 6.258272 7.355921 6.298664 30 H 5.211177 5.552589 5.018518 6.162517 4.535428 31 H 6.025568 6.308128 6.119092 6.905582 5.066811 16 17 18 19 20 16 H 0.000000 17 H 1.767631 0.000000 18 H 1.765404 1.758987 0.000000 19 C 3.471380 2.737618 2.771082 0.000000 20 H 4.341379 3.769008 3.764700 1.091957 0.000000 21 H 3.749078 3.029040 2.537753 1.093663 1.761129 22 H 3.770948 2.557999 3.160126 1.091805 1.766252 23 H 4.774044 4.544102 5.027790 2.847571 2.275863 24 H 4.402381 4.830344 4.896783 3.456872 3.046131 25 H 5.018084 5.552854 6.161885 5.173447 5.006843 26 H 6.116828 6.308341 6.904742 5.213752 4.713142 27 O 6.180384 5.669024 6.817056 4.919090 4.626343 28 H 6.910041 6.480492 7.503374 5.436581 4.968532 29 H 6.251950 6.224466 7.352350 6.057119 5.907920 30 H 4.269399 4.398018 5.626744 5.174426 5.456036 31 H 5.119889 4.607496 6.123476 5.212182 5.455541 21 22 23 24 25 21 H 0.000000 22 H 1.761407 0.000000 23 H 3.853359 3.117480 0.000000 24 H 4.276151 4.109777 1.755300 0.000000 25 H 6.151780 5.449906 3.059121 2.465347 0.000000 26 H 6.221272 5.452069 2.471838 2.479086 1.753185 27 O 5.997354 4.589968 2.778146 4.030211 3.376343 28 H 6.496743 5.209306 2.978735 4.162109 3.561094 29 H 7.142545 5.899453 3.836919 4.288369 2.409589 30 H 6.151226 5.004489 4.027563 4.186905 2.648682 31 H 6.217840 4.707124 4.142446 4.964047 3.796802 26 27 28 29 30 26 H 0.000000 27 O 2.690592 0.000000 28 H 2.429973 0.963440 0.000000 29 H 2.514850 2.071152 2.338430 0.000000 30 H 3.797890 3.316619 4.058312 2.400584 0.000000 31 H 4.279495 2.556865 3.458590 2.496498 1.759556 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 -1.804314 1.268401 -0.605102 2 6 0 -2.598396 0.012747 -0.262875 3 6 0 -1.807765 -1.244841 -0.629314 4 6 0 -0.394710 -1.251164 -0.030837 5 6 0 0.405733 0.004289 -0.429319 6 6 0 -0.390675 1.254683 -0.007695 7 1 0 0.125803 2.164399 -0.319545 8 1 0 -0.471117 1.291919 1.081736 9 1 0 0.460005 0.013547 -1.528604 10 6 0 1.896130 -0.003650 0.056876 11 6 0 2.622278 -1.240862 -0.507726 12 1 0 2.240430 -2.172865 -0.087752 13 1 0 2.523394 -1.295566 -1.596108 14 1 0 3.689276 -1.193423 -0.274545 15 6 0 2.624899 1.244135 -0.480329 16 1 0 2.524114 1.324645 -1.566937 17 1 0 2.246172 2.166786 -0.037864 18 1 0 3.692177 1.188017 -0.250270 19 6 0 2.011375 -0.020204 1.592012 20 1 0 1.548391 -0.909044 2.025578 21 1 0 3.063594 -0.021682 1.890222 22 1 0 1.544882 0.857103 2.044511 23 1 0 -0.473487 -1.304552 1.058554 24 1 0 0.118433 -2.157959 -0.356511 25 1 0 -1.747651 -1.303846 -1.722584 26 1 0 -2.360026 -2.135118 -0.305671 27 8 0 -2.886431 0.069683 1.143823 28 1 0 -3.375880 -0.722603 1.390681 29 1 0 -3.544918 0.022817 -0.819304 30 1 0 -1.743271 1.344703 -1.696506 31 1 0 -2.356205 2.144061 -0.253809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720517 0.6633977 0.6178776 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 695.4234419320 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= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 -0.000004 0.000007 Ang= 0.01 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(RB3LYP) = -468.488378700 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0047 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 0.000001051 0.000002550 -0.000004055 2 6 0.000023821 -0.000021129 -0.000006644 3 6 -0.000010440 0.000007163 -0.000008360 4 6 -0.000002981 -0.000004212 -0.000003658 5 6 -0.000012539 -0.000007268 0.000003634 6 6 0.000008555 0.000001383 0.000006446 7 1 0.000001228 0.000002521 -0.000005300 8 1 -0.000000253 0.000005475 0.000000617 9 1 0.000002539 -0.000000813 -0.000002683 10 6 0.000004823 0.000009547 -0.000004433 11 6 -0.000001697 -0.000004282 0.000002147 12 1 0.000001000 0.000000697 0.000004673 13 1 0.000000878 -0.000002330 0.000000134 14 1 0.000003020 0.000001172 0.000002305 15 6 -0.000001560 -0.000000050 0.000008389 16 1 0.000002295 0.000000248 0.000000534 17 1 -0.000001236 0.000004687 -0.000000971 18 1 0.000003095 0.000004435 0.000000088 19 6 0.000001133 -0.000006193 0.000003254 20 1 0.000001569 -0.000001220 0.000004405 21 1 0.000002279 0.000002519 0.000002223 22 1 -0.000002513 0.000002101 0.000000257 23 1 -0.000001437 0.000000083 0.000002257 24 1 0.000001867 -0.000003076 0.000001110 25 1 0.000002842 -0.000005891 -0.000002577 26 1 -0.000001656 -0.000004358 0.000001927 27 8 -0.000015858 0.000019382 0.000010615 28 1 0.000000475 -0.000003476 -0.000008837 29 1 -0.000006287 -0.000001399 -0.000002081 30 1 -0.000000014 0.000000142 -0.000003645 31 1 -0.000004001 0.000001592 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023821 RMS 0.000005883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023327 RMS 0.000002452 Search for a local minimum. Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.62D-09 DEPred=-2.15D-08 R= 3.08D-01 Trust test= 3.08D-01 RLast= 3.23D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00238 0.00247 0.00293 0.00391 Eigenvalues --- 0.00482 0.00497 0.00581 0.01760 0.01931 Eigenvalues --- 0.03465 0.03650 0.03751 0.04372 0.04509 Eigenvalues --- 0.04708 0.04795 0.04837 0.05082 0.05154 Eigenvalues --- 0.05265 0.05301 0.05331 0.05398 0.05481 Eigenvalues --- 0.05496 0.05535 0.05793 0.05996 0.06305 Eigenvalues --- 0.06472 0.07923 0.08184 0.08315 0.08337 Eigenvalues --- 0.08384 0.08526 0.09503 0.12336 0.13270 Eigenvalues --- 0.14672 0.15032 0.15313 0.15657 0.15973 Eigenvalues --- 0.15992 0.16000 0.16005 0.16012 0.16028 Eigenvalues --- 0.16087 0.16131 0.16368 0.16734 0.20422 Eigenvalues --- 0.20928 0.25954 0.27240 0.27501 0.27559 Eigenvalues --- 0.28162 0.28302 0.28556 0.28993 0.29361 Eigenvalues --- 0.30237 0.31613 0.31893 0.31913 0.31987 Eigenvalues --- 0.32049 0.32103 0.32176 0.32184 0.32185 Eigenvalues --- 0.32188 0.32219 0.32233 0.32274 0.32308 Eigenvalues --- 0.32349 0.32619 0.32635 0.32964 0.33818 Eigenvalues --- 0.39844 0.59370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.14990085D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04994 0.01237 -0.10668 0.03693 0.00743 Iteration 1 RMS(Cart)= 0.00018618 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88104 0.00000 0.00001 0.00000 0.00001 2.88106 R2 2.90026 0.00000 0.00000 0.00000 -0.00001 2.90025 R3 2.07070 0.00000 0.00000 0.00000 0.00000 2.07071 R4 2.06558 0.00000 0.00000 0.00001 0.00001 2.06559 R5 2.89128 -0.00001 -0.00002 -0.00001 -0.00002 2.89126 R6 2.71556 0.00002 0.00003 0.00003 0.00006 2.71562 R7 2.07493 0.00000 0.00000 0.00001 0.00000 2.07494 R8 2.89994 0.00000 -0.00001 0.00000 -0.00001 2.89992 R9 2.07210 0.00001 0.00001 0.00001 0.00002 2.07212 R10 2.07210 0.00000 0.00000 0.00001 0.00001 2.07211 R11 2.91267 0.00000 0.00000 0.00000 0.00000 2.91266 R12 2.06649 0.00000 0.00001 0.00000 0.00001 2.06650 R13 2.06288 0.00000 0.00000 0.00000 0.00001 2.06289 R14 2.91258 -0.00001 0.00000 -0.00002 -0.00003 2.91255 R15 2.07995 0.00000 0.00000 0.00000 0.00000 2.07996 R16 2.96255 0.00000 0.00003 0.00001 0.00004 2.96260 R17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 R18 2.06553 0.00000 0.00001 0.00000 0.00001 2.06554 R19 2.91334 0.00000 0.00001 0.00000 0.00001 2.91335 R20 2.91328 0.00000 0.00000 -0.00001 -0.00001 2.91327 R21 2.90932 0.00000 0.00000 -0.00001 -0.00001 2.90931 R22 2.06215 0.00000 0.00000 0.00001 0.00001 2.06216 R23 2.06780 0.00000 0.00000 0.00000 0.00001 2.06781 R24 2.06587 0.00000 0.00000 0.00000 0.00001 2.06587 R25 2.06781 0.00000 0.00000 0.00000 0.00001 2.06782 R26 2.06188 0.00000 0.00000 0.00001 0.00001 2.06188 R27 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 R28 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R29 2.06672 0.00000 0.00000 0.00000 0.00001 2.06673 R30 2.06321 0.00000 0.00000 0.00001 0.00001 2.06322 R31 1.82064 -0.00001 0.00000 -0.00001 -0.00001 1.82063 A1 1.96602 0.00000 0.00000 -0.00001 -0.00002 1.96600 A2 1.88593 0.00000 0.00001 0.00000 0.00001 1.88594 A3 1.90147 0.00000 -0.00003 0.00000 -0.00003 1.90144 A4 1.91454 0.00000 0.00001 0.00000 0.00001 1.91455 A5 1.92530 0.00000 0.00001 0.00001 0.00001 1.92531 A6 1.86758 0.00000 0.00001 0.00000 0.00001 1.86760 A7 1.93270 0.00000 0.00001 0.00001 0.00002 1.93272 A8 1.86660 0.00000 -0.00002 0.00000 -0.00003 1.86657 A9 1.90465 0.00000 0.00001 0.00000 0.00001 1.90466 A10 1.95045 0.00000 -0.00001 0.00001 0.00000 1.95044 A11 1.90882 0.00000 0.00002 0.00001 0.00003 1.90885 A12 1.89961 0.00000 0.00000 -0.00003 -0.00003 1.89958 A13 1.96688 0.00000 0.00000 0.00002 0.00001 1.96690 A14 1.88742 0.00000 -0.00001 0.00001 0.00000 1.88742 A15 1.91389 0.00000 0.00000 0.00001 0.00000 1.91389 A16 1.91573 0.00000 0.00002 -0.00002 -0.00001 1.91573 A17 1.92337 0.00000 0.00000 0.00001 0.00001 1.92338 A18 1.85272 0.00000 0.00000 -0.00002 -0.00002 1.85270 A19 1.95413 0.00000 0.00000 -0.00001 -0.00001 1.95412 A20 1.89904 0.00000 -0.00001 0.00001 0.00000 1.89904 A21 1.89644 0.00000 0.00001 -0.00001 0.00000 1.89644 A22 1.91212 0.00000 -0.00001 0.00001 0.00001 1.91212 A23 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A24 1.86556 0.00000 0.00001 0.00000 0.00001 1.86557 A25 1.89836 0.00000 0.00000 0.00000 0.00001 1.89837 A26 1.86572 0.00000 0.00001 0.00000 0.00001 1.86573 A27 1.99260 0.00000 -0.00001 0.00002 0.00001 1.99261 A28 1.86698 0.00000 0.00002 0.00001 0.00004 1.86701 A29 1.99381 0.00000 -0.00002 -0.00002 -0.00004 1.99377 A30 1.83683 0.00000 -0.00001 -0.00001 -0.00002 1.83681 A31 1.95704 0.00000 0.00000 0.00000 0.00001 1.95705 A32 1.89352 0.00000 0.00000 0.00001 0.00000 1.89352 A33 1.89640 0.00000 0.00001 0.00000 0.00001 1.89640 A34 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A35 1.91593 0.00000 -0.00001 0.00000 -0.00002 1.91591 A36 1.86625 0.00000 0.00001 0.00000 0.00000 1.86625 A37 1.91587 0.00000 -0.00001 0.00001 0.00000 1.91588 A38 1.91478 0.00000 -0.00001 -0.00002 -0.00003 1.91475 A39 1.96109 0.00000 -0.00002 0.00000 -0.00001 1.96108 A40 1.87472 0.00000 0.00001 0.00000 0.00001 1.87474 A41 1.89789 0.00000 0.00002 0.00000 0.00002 1.89791 A42 1.89735 0.00000 0.00001 0.00000 0.00001 1.89736 A43 1.96021 0.00000 -0.00001 0.00000 -0.00001 1.96020 A44 1.94102 0.00000 -0.00001 0.00001 0.00000 1.94102 A45 1.92493 0.00000 0.00000 0.00000 -0.00001 1.92493 A46 1.88439 0.00000 0.00001 0.00001 0.00002 1.88441 A47 1.87182 0.00000 0.00001 -0.00001 0.00000 1.87182 A48 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A49 1.94126 0.00000 -0.00001 -0.00001 -0.00002 1.94124 A50 1.95955 0.00000 -0.00001 0.00001 0.00000 1.95956 A51 1.92476 0.00000 -0.00001 0.00000 0.00000 1.92476 A52 1.88442 0.00000 0.00001 0.00000 0.00001 1.88443 A53 1.87829 0.00000 0.00000 0.00000 0.00000 1.87829 A54 1.87228 0.00000 0.00001 -0.00001 0.00000 1.87228 A55 1.95296 0.00000 -0.00002 0.00000 -0.00002 1.95295 A56 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A57 1.95265 0.00000 -0.00001 0.00001 0.00000 1.95264 A58 1.87398 0.00000 0.00001 0.00000 0.00001 1.87399 A59 1.88426 0.00000 0.00001 0.00000 0.00001 1.88427 A60 1.87460 0.00000 0.00001 -0.00001 0.00000 1.87460 A61 1.89659 0.00000 -0.00002 0.00000 -0.00003 1.89657 D1 -0.91489 0.00000 0.00001 0.00002 0.00003 -0.91485 D2 1.21406 0.00000 -0.00001 0.00004 0.00003 1.21409 D3 -3.01694 0.00000 -0.00002 0.00000 -0.00002 -3.01696 D4 1.20285 0.00000 0.00002 0.00002 0.00004 1.20289 D5 -2.95139 0.00000 0.00000 0.00003 0.00004 -2.95135 D6 -0.89921 0.00000 -0.00001 0.00000 -0.00001 -0.89922 D7 -3.05715 0.00000 0.00003 0.00002 0.00005 -3.05710 D8 -0.92820 0.00000 0.00001 0.00003 0.00004 -0.92816 D9 1.12398 0.00000 0.00000 0.00000 0.00000 1.12398 D10 0.97088 0.00000 -0.00002 0.00001 -0.00001 0.97086 D11 3.11015 0.00000 -0.00002 0.00001 -0.00001 3.11014 D12 -1.15003 0.00000 -0.00001 0.00001 0.00000 -1.15003 D13 -1.13049 0.00000 -0.00003 0.00001 -0.00002 -1.13052 D14 1.00878 0.00000 -0.00003 0.00001 -0.00002 1.00876 D15 3.03178 0.00000 -0.00002 0.00001 -0.00001 3.03177 D16 3.09972 0.00000 -0.00006 0.00000 -0.00005 3.09967 D17 -1.04419 0.00000 -0.00006 0.00001 -0.00005 -1.04424 D18 0.97881 0.00000 -0.00005 0.00001 -0.00004 0.97877 D19 0.91628 0.00000 0.00001 -0.00003 -0.00002 0.91625 D20 -1.20454 0.00000 0.00000 -0.00002 -0.00002 -1.20456 D21 3.06566 0.00000 0.00001 -0.00001 0.00000 3.06566 D22 -1.16276 0.00000 0.00004 -0.00004 0.00000 -1.16277 D23 2.99961 0.00000 0.00003 -0.00003 0.00000 2.99961 D24 0.98662 0.00000 0.00004 -0.00002 0.00002 0.98664 D25 3.01585 0.00000 0.00003 -0.00002 0.00002 3.01586 D26 0.89503 0.00000 0.00002 -0.00001 0.00002 0.89505 D27 -1.11795 0.00000 0.00003 0.00001 0.00004 -1.11792 D28 -3.12419 0.00000 -0.00016 0.00023 0.00007 -3.12412 D29 -1.00643 0.00000 -0.00017 0.00025 0.00008 -1.00635 D30 1.10351 0.00000 -0.00016 0.00025 0.00009 1.10360 D31 -0.97022 0.00000 -0.00001 0.00003 0.00002 -0.97020 D32 1.14582 0.00000 -0.00003 0.00005 0.00002 1.14584 D33 -3.11217 0.00000 -0.00002 0.00005 0.00003 -3.11215 D34 1.13444 0.00000 -0.00002 0.00004 0.00002 1.13446 D35 -3.03270 0.00000 -0.00004 0.00006 0.00003 -3.03268 D36 -1.00751 0.00000 -0.00002 0.00006 0.00003 -1.00748 D37 -3.11432 0.00000 -0.00001 0.00001 0.00000 -3.11431 D38 -0.99828 0.00000 -0.00002 0.00003 0.00000 -0.99827 D39 1.02692 0.00000 -0.00001 0.00002 0.00001 1.02693 D40 0.97496 0.00000 0.00001 0.00000 0.00001 0.97497 D41 -1.03524 0.00000 -0.00002 -0.00002 -0.00004 -1.03528 D42 -3.05883 0.00000 -0.00002 -0.00002 -0.00003 -3.05887 D43 -1.13352 0.00000 0.00003 -0.00002 0.00001 -1.13351 D44 3.13947 0.00000 -0.00001 -0.00004 -0.00004 3.13943 D45 1.11587 0.00000 0.00000 -0.00003 -0.00003 1.11584 D46 3.09538 0.00000 0.00002 -0.00002 0.00000 3.09538 D47 1.08518 0.00000 -0.00002 -0.00004 -0.00005 1.08513 D48 -0.93842 0.00000 -0.00001 -0.00003 -0.00004 -0.93846 D49 -0.97576 0.00000 0.00000 -0.00003 -0.00002 -0.97579 D50 -3.09302 0.00000 0.00001 -0.00004 -0.00003 -3.09305 D51 1.13390 0.00000 0.00001 -0.00003 -0.00002 1.13388 D52 1.03362 0.00000 0.00003 -0.00002 0.00001 1.03363 D53 -1.08364 0.00000 0.00003 -0.00003 0.00000 -1.08364 D54 -3.13990 0.00000 0.00004 -0.00002 0.00001 -3.13989 D55 3.05871 0.00000 0.00003 -0.00004 -0.00001 3.05870 D56 0.94145 0.00000 0.00003 -0.00005 -0.00002 0.94143 D57 -1.11481 0.00000 0.00003 -0.00004 -0.00001 -1.11482 D58 1.01517 0.00000 -0.00003 -0.00020 -0.00024 1.01493 D59 3.07138 0.00000 -0.00003 -0.00021 -0.00024 3.07114 D60 -1.09904 0.00000 -0.00004 -0.00022 -0.00026 -1.09929 D61 -3.06770 0.00000 -0.00006 -0.00020 -0.00026 -3.06796 D62 -1.01149 0.00000 -0.00005 -0.00020 -0.00026 -1.01175 D63 1.10127 0.00000 -0.00006 -0.00022 -0.00027 1.10100 D64 -1.02518 0.00000 -0.00004 -0.00020 -0.00024 -1.02542 D65 1.03103 0.00000 -0.00004 -0.00020 -0.00025 1.03079 D66 -3.13939 0.00000 -0.00004 -0.00022 -0.00026 -3.13965 D67 -1.17282 0.00000 0.00003 -0.00020 -0.00017 -1.17299 D68 0.94126 0.00000 0.00003 -0.00019 -0.00016 0.94110 D69 3.02355 0.00000 0.00003 -0.00019 -0.00016 3.02339 D70 3.02940 0.00000 0.00004 -0.00019 -0.00014 3.02926 D71 -1.13970 0.00000 0.00004 -0.00017 -0.00013 -1.13983 D72 0.94259 0.00000 0.00004 -0.00017 -0.00013 0.94246 D73 0.97901 0.00000 0.00002 -0.00019 -0.00017 0.97883 D74 3.09309 0.00000 0.00001 -0.00017 -0.00016 3.09293 D75 -1.10781 0.00000 0.00001 -0.00017 -0.00016 -1.10797 D76 -0.93940 0.00000 -0.00005 -0.00004 -0.00010 -0.93949 D77 1.17443 0.00000 -0.00006 -0.00003 -0.00009 1.17434 D78 -3.02191 0.00000 -0.00005 -0.00004 -0.00009 -3.02200 D79 1.14227 0.00000 -0.00007 -0.00004 -0.00010 1.14216 D80 -3.02709 0.00000 -0.00007 -0.00003 -0.00010 -3.02719 D81 -0.94025 0.00000 -0.00006 -0.00003 -0.00009 -0.94034 D82 -3.09017 0.00000 -0.00003 -0.00003 -0.00007 -3.09024 D83 -0.97635 0.00000 -0.00004 -0.00002 -0.00006 -0.97641 D84 1.11050 0.00000 -0.00003 -0.00003 -0.00006 1.11044 D85 1.06238 0.00000 0.00001 -0.00004 -0.00003 1.06235 D86 -3.13804 0.00000 0.00001 -0.00004 -0.00003 -3.13807 D87 -1.05470 0.00000 0.00002 -0.00005 -0.00003 -1.05474 D88 -1.06211 0.00000 0.00002 -0.00006 -0.00004 -1.06215 D89 1.02065 0.00000 0.00003 -0.00006 -0.00004 1.02061 D90 3.10399 0.00000 0.00003 -0.00007 -0.00004 3.10395 D91 -3.09806 0.00000 -0.00001 -0.00006 -0.00007 -3.09813 D92 -1.01530 0.00000 0.00000 -0.00007 -0.00007 -1.01537 D93 1.06804 0.00000 0.00000 -0.00007 -0.00007 1.06796 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-3.321261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5348 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,27) 1.437 -DE/DX = 0.0 ! ! R7 R(2,29) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R9 R(3,25) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0965 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5413 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0916 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5413 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5677 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R18 R(6,8) 1.093 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5417 -DE/DX = 0.0 ! ! R20 R(10,15) 1.5416 -DE/DX = 0.0 ! ! R21 R(10,19) 1.5395 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0912 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0932 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0911 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0932 -DE/DX = 0.0 ! ! R28 R(19,20) 1.092 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0937 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0918 -DE/DX = 0.0 ! ! R31 R(27,28) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6445 -DE/DX = 0.0 ! ! A2 A(2,1,30) 108.0559 -DE/DX = 0.0 ! ! A3 A(2,1,31) 108.9459 -DE/DX = 0.0 ! ! A4 A(6,1,30) 109.695 -DE/DX = 0.0 ! ! A5 A(6,1,31) 110.3114 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.0046 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7353 -DE/DX = 0.0 ! ! A8 A(1,2,27) 106.9481 -DE/DX = 0.0 ! ! A9 A(1,2,29) 109.1284 -DE/DX = 0.0 ! ! A10 A(3,2,27) 111.7523 -DE/DX = 0.0 ! ! A11 A(3,2,29) 109.3675 -DE/DX = 0.0 ! ! A12 A(27,2,29) 108.8397 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6941 -DE/DX = 0.0 ! ! A14 A(2,3,25) 108.141 -DE/DX = 0.0 ! ! A15 A(2,3,26) 109.658 -DE/DX = 0.0 ! ! A16 A(4,3,25) 109.7634 -DE/DX = 0.0 ! ! A17 A(4,3,26) 110.201 -DE/DX = 0.0 ! ! A18 A(25,3,26) 106.1532 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.9635 -DE/DX = 0.0 ! ! A20 A(3,4,23) 108.807 -DE/DX = 0.0 ! ! A21 A(3,4,24) 108.658 -DE/DX = 0.0 ! ! A22 A(5,4,23) 109.5562 -DE/DX = 0.0 ! ! A23 A(5,4,24) 110.8159 -DE/DX = 0.0 ! ! A24 A(23,4,24) 106.8887 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7682 -DE/DX = 0.0 ! ! A26 A(4,5,9) 106.898 -DE/DX = 0.0 ! ! A27 A(4,5,10) 114.1676 -DE/DX = 0.0 ! ! A28 A(6,5,9) 106.9699 -DE/DX = 0.0 ! ! A29 A(6,5,10) 114.2367 -DE/DX = 0.0 ! ! A30 A(9,5,10) 105.2426 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1303 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.4907 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.6556 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.6997 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.7746 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.9281 -DE/DX = 0.0 ! ! A37 A(5,10,11) 109.7715 -DE/DX = 0.0 ! ! A38 A(5,10,15) 109.7088 -DE/DX = 0.0 ! ! A39 A(5,10,19) 112.3622 -DE/DX = 0.0 ! ! A40 A(11,10,15) 107.4136 -DE/DX = 0.0 ! ! A41 A(11,10,19) 108.741 -DE/DX = 0.0 ! ! A42 A(15,10,19) 108.7102 -DE/DX = 0.0 ! ! A43 A(10,11,12) 112.3115 -DE/DX = 0.0 ! ! A44 A(10,11,13) 111.2122 -DE/DX = 0.0 ! ! A45 A(10,11,14) 110.2904 -DE/DX = 0.0 ! ! A46 A(12,11,13) 107.9677 -DE/DX = 0.0 ! ! A47 A(12,11,14) 107.2476 -DE/DX = 0.0 ! ! A48 A(13,11,14) 107.6096 -DE/DX = 0.0 ! ! A49 A(10,15,16) 111.2258 -DE/DX = 0.0 ! ! A50 A(10,15,17) 112.274 -DE/DX = 0.0 ! ! A51 A(10,15,18) 110.2808 -DE/DX = 0.0 ! ! A52 A(16,15,17) 107.9693 -DE/DX = 0.0 ! ! A53 A(16,15,18) 107.6178 -DE/DX = 0.0 ! ! A54 A(17,15,18) 107.2736 -DE/DX = 0.0 ! ! A55 A(10,19,20) 111.8965 -DE/DX = 0.0 ! ! A56 A(10,19,21) 110.1162 -DE/DX = 0.0 ! ! A57 A(10,19,22) 111.8785 -DE/DX = 0.0 ! ! A58 A(20,19,21) 107.3713 -DE/DX = 0.0 ! ! A59 A(20,19,22) 107.96 -DE/DX = 0.0 ! ! A60 A(21,19,22) 107.4067 -DE/DX = 0.0 ! ! A61 A(2,27,28) 108.6669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.4191 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 69.5606 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -172.8581 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 68.9181 -DE/DX = 0.0 ! ! D5 D(30,1,2,27) -169.1021 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) -51.5208 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -175.1615 -DE/DX = 0.0 ! ! D8 D(31,1,2,27) -53.1818 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 64.3995 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.6271 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.1985 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.8919 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -64.7726 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 57.7989 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 173.7084 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 177.6009 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.8277 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 56.0818 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.4988 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -69.0149 -DE/DX = 0.0 ! ! D21 D(1,2,3,26) 175.6496 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) -66.6214 -DE/DX = 0.0 ! ! D23 D(27,2,3,25) 171.865 -DE/DX = 0.0 ! ! D24 D(27,2,3,26) 56.5294 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 172.7952 -DE/DX = 0.0 ! ! D26 D(29,2,3,25) 51.2816 -DE/DX = 0.0 ! ! D27 D(29,2,3,26) -64.054 -DE/DX = 0.0 ! ! D28 D(1,2,27,28) -179.0028 -DE/DX = 0.0 ! ! D29 D(3,2,27,28) -57.6643 -DE/DX = 0.0 ! ! D30 D(29,2,27,28) 63.2266 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -55.5895 -DE/DX = 0.0 ! ! D32 D(2,3,4,23) 65.6506 -DE/DX = 0.0 ! ! D33 D(2,3,4,24) -178.3145 -DE/DX = 0.0 ! ! D34 D(25,3,4,5) 64.9986 -DE/DX = 0.0 ! ! D35 D(25,3,4,23) -173.7612 -DE/DX = 0.0 ! ! D36 D(25,3,4,24) -57.7263 -DE/DX = 0.0 ! ! D37 D(26,3,4,5) -178.4372 -DE/DX = 0.0 ! ! D38 D(26,3,4,23) -57.197 -DE/DX = 0.0 ! ! D39 D(26,3,4,24) 58.8379 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 55.8612 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -59.3147 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -175.2583 -DE/DX = 0.0 ! ! D43 D(23,4,5,6) -64.9457 -DE/DX = 0.0 ! ! D44 D(23,4,5,9) 179.8785 -DE/DX = 0.0 ! ! D45 D(23,4,5,10) 63.9348 -DE/DX = 0.0 ! ! D46 D(24,4,5,6) 177.3522 -DE/DX = 0.0 ! ! D47 D(24,4,5,9) 62.1763 -DE/DX = 0.0 ! ! D48 D(24,4,5,10) -53.7674 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -55.9072 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -177.2171 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 64.9678 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 59.2221 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -62.0879 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -179.903 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 175.2509 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) 53.941 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) -63.8741 -DE/DX = 0.0 ! ! D58 D(4,5,10,11) 58.1651 -DE/DX = 0.0 ! ! D59 D(4,5,10,15) 175.9771 -DE/DX = 0.0 ! ! D60 D(4,5,10,19) -62.9703 -DE/DX = 0.0 ! ! D61 D(6,5,10,11) -175.7662 -DE/DX = 0.0 ! ! D62 D(6,5,10,15) -57.9542 -DE/DX = 0.0 ! ! D63 D(6,5,10,19) 63.0984 -DE/DX = 0.0 ! ! D64 D(9,5,10,11) -58.7382 -DE/DX = 0.0 ! ! D65 D(9,5,10,15) 59.0737 -DE/DX = 0.0 ! ! D66 D(9,5,10,19) -179.8736 -DE/DX = 0.0 ! ! D67 D(5,10,11,12) -67.1977 -DE/DX = 0.0 ! ! D68 D(5,10,11,13) 53.9301 -DE/DX = 0.0 ! ! D69 D(5,10,11,14) 173.2367 -DE/DX = 0.0 ! ! D70 D(15,10,11,12) 173.572 -DE/DX = 0.0 ! ! D71 D(15,10,11,13) -65.3002 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 54.0064 -DE/DX = 0.0 ! ! D73 D(19,10,11,12) 56.093 -DE/DX = 0.0 ! ! D74 D(19,10,11,13) 177.2208 -DE/DX = 0.0 ! ! D75 D(19,10,11,14) -63.4726 -DE/DX = 0.0 ! ! D76 D(5,10,15,16) -53.8234 -DE/DX = 0.0 ! ! D77 D(5,10,15,17) 67.2899 -DE/DX = 0.0 ! ! D78 D(5,10,15,18) -173.1428 -DE/DX = 0.0 ! ! D79 D(11,10,15,16) 65.447 -DE/DX = 0.0 ! ! D80 D(11,10,15,17) -173.4396 -DE/DX = 0.0 ! ! D81 D(11,10,15,18) -53.8724 -DE/DX = 0.0 ! ! D82 D(19,10,15,16) -177.0539 -DE/DX = 0.0 ! ! D83 D(19,10,15,17) -55.9405 -DE/DX = 0.0 ! ! D84 D(19,10,15,18) 63.6268 -DE/DX = 0.0 ! ! D85 D(5,10,19,20) 60.87 -DE/DX = 0.0 ! ! D86 D(5,10,19,21) -179.7965 -DE/DX = 0.0 ! ! D87 D(5,10,19,22) -60.43 -DE/DX = 0.0 ! ! D88 D(11,10,19,20) -60.8545 -DE/DX = 0.0 ! ! D89 D(11,10,19,21) 58.4791 -DE/DX = 0.0 ! ! D90 D(11,10,19,22) 177.8456 -DE/DX = 0.0 ! ! D91 D(15,10,19,20) -177.506 -DE/DX = 0.0 ! ! D92 D(15,10,19,21) -58.1724 -DE/DX = 0.0 ! ! D93 D(15,10,19,22) 61.1941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016486 -0.010061 0.001569 2 6 0 0.011264 -0.020521 1.526107 3 6 0 1.439696 0.017190 2.072973 4 6 0 2.267690 1.168839 1.487249 5 6 0 2.298438 1.131372 -0.053306 6 6 0 0.849475 1.141025 -0.578595 7 1 0 0.833287 1.065529 -1.667457 8 1 0 0.367939 2.087024 -0.317968 9 1 0 2.738041 0.164219 -0.341096 10 6 0 3.225863 2.215396 -0.703310 11 6 0 4.668084 2.046208 -0.185496 12 1 0 4.756569 2.277910 0.877189 13 1 0 5.026494 1.023803 -0.339041 14 1 0 5.344390 2.717687 -0.721064 15 6 0 3.259011 2.022035 -2.232419 16 1 0 3.539136 0.997684 -2.496224 17 1 0 2.295957 2.238041 -2.697568 18 1 0 3.995054 2.692906 -2.683342 19 6 0 2.755250 3.648860 -0.396874 20 1 0 2.754411 3.856785 0.675104 21 1 0 3.424267 4.373513 -0.869519 22 1 0 1.749175 3.836791 -0.777050 23 1 0 1.838490 2.117346 1.821837 24 1 0 3.278191 1.115987 1.896824 25 1 0 1.919887 -0.940638 1.839916 26 1 0 1.414125 0.087416 3.166931 27 8 0 -0.751663 1.120997 1.950234 28 1 0 -0.757768 1.147282 2.913296 29 1 0 -0.489387 -0.932210 1.877949 30 1 0 0.420398 -0.968528 -0.343262 31 1 0 -1.014542 0.049711 -0.356452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524583 0.000000 3 C 2.513361 1.530000 0.000000 4 C 2.943632 2.550989 1.534582 0.000000 5 C 2.552094 3.008748 2.549490 1.541317 0.000000 6 C 1.534751 2.545890 2.939758 2.505957 1.541271 7 H 2.147023 3.471899 3.931610 3.467039 2.180937 8 H 2.150207 2.823044 3.339083 2.776856 2.170287 9 H 2.748573 3.309968 2.745004 2.138536 1.100663 10 C 3.968578 4.505915 3.966138 2.609967 1.567716 11 C 5.089263 5.374656 4.431713 3.054463 2.543545 12 H 5.335720 5.312420 4.188365 2.792263 2.867539 13 H 5.126897 5.451782 4.438041 3.311703 2.745088 14 H 6.029044 6.402328 5.508717 4.091658 3.498589 15 C 4.431036 5.370885 5.085834 3.942917 2.542541 16 H 4.434364 5.446262 5.123141 4.184965 2.743183 17 H 4.187516 5.306633 5.331362 4.319339 2.866504 18 H 5.508519 6.399432 6.025931 4.764494 3.497712 19 C 4.587733 4.969072 4.584741 3.152482 2.581562 20 H 4.785643 4.825201 4.292435 2.849830 2.857686 21 H 5.620275 6.057652 5.619104 4.142700 3.527772 22 H 4.290307 4.817024 4.775747 3.537496 2.853908 23 H 3.340500 2.827842 2.152385 1.093539 2.167916 24 H 3.936838 3.478777 2.149057 1.091630 2.182466 25 H 2.805072 2.141946 1.096510 2.166848 2.832104 26 H 3.461562 2.161475 1.096508 2.172413 3.498825 27 O 2.380471 1.437013 2.456727 3.055018 3.649301 28 H 3.227548 1.969636 2.609999 3.344767 4.259269 29 H 2.151062 1.098007 2.158878 3.488341 3.969896 30 H 1.095769 2.135567 2.801571 3.366244 2.832082 31 H 1.093056 2.145050 3.453469 3.927433 3.498246 6 7 8 9 10 6 C 0.000000 7 H 1.091596 0.000000 8 H 1.093032 1.755313 0.000000 9 H 2.139448 2.489916 3.052065 0.000000 10 C 2.610947 2.824215 2.886641 2.139275 0.000000 11 C 3.944066 4.226536 4.302379 2.700215 1.541674 12 H 4.321713 4.830863 4.552463 3.166444 2.201125 13 H 4.185525 4.398797 4.778391 2.444567 2.189717 14 H 4.765546 4.896461 5.032424 3.668464 2.177331 15 C 3.052405 2.667999 3.468089 2.701850 1.541642 16 H 3.306376 2.830738 3.998494 2.445607 2.189864 17 H 2.790305 2.138999 3.066358 3.170037 2.200522 18 H 4.090595 3.698263 4.372419 3.668849 2.177199 19 C 3.155034 3.461492 2.853912 3.485130 1.539544 20 H 3.546251 4.119395 3.132649 3.829879 2.194641 21 H 4.142846 4.276990 3.856602 4.297475 2.173581 22 H 2.848860 3.051487 2.276017 3.828276 2.194303 23 H 2.773703 3.780467 2.596576 3.049947 2.882843 24 H 3.467995 4.322523 3.783885 2.491167 2.823498 25 H 3.365754 4.184145 4.028864 2.578158 4.258418 26 H 3.931652 4.966426 4.151803 3.750321 4.773831 27 O 2.993162 3.950042 2.707667 4.282949 4.905071 28 H 3.844030 4.849891 3.548436 4.876285 5.485437 29 H 3.482163 4.279057 3.830513 4.067260 5.511207 30 H 2.165572 2.461983 3.056107 2.579649 4.258831 31 H 2.171376 2.482961 2.462394 3.754362 4.774049 11 12 13 14 15 11 C 0.000000 12 H 1.091245 0.000000 13 H 1.094233 1.767727 0.000000 14 H 1.093210 1.758793 1.765288 0.000000 15 C 2.485149 3.460898 2.775850 2.667758 0.000000 16 H 2.777299 3.808023 2.620373 3.060807 1.094238 17 H 3.460389 4.339941 3.806948 3.664638 1.091098 18 H 2.666537 3.664629 3.057044 2.381565 1.093234 19 C 2.504417 2.740076 3.471717 2.770529 2.503909 20 H 2.771456 2.557797 3.770496 3.155127 3.474855 21 H 2.726044 3.036045 3.750879 2.539817 2.722913 22 H 3.475076 3.769753 4.341149 3.765780 2.773273 23 H 3.470021 3.071372 4.003574 4.372424 4.296971 24 H 2.670800 2.139001 2.839746 3.699725 4.227522 25 H 4.536092 4.396892 4.272925 5.627538 5.211007 26 H 5.065953 4.605770 5.120339 6.122240 6.024893 27 O 5.898391 5.729790 6.215893 6.844496 5.864466 28 H 6.312721 5.985981 6.637065 7.274000 6.586204 29 H 6.303037 6.231087 6.258272 7.355921 6.298664 30 H 5.211177 5.552589 5.018518 6.162517 4.535428 31 H 6.025568 6.308128 6.119092 6.905582 5.066811 16 17 18 19 20 16 H 0.000000 17 H 1.767631 0.000000 18 H 1.765404 1.758987 0.000000 19 C 3.471380 2.737618 2.771082 0.000000 20 H 4.341379 3.769008 3.764700 1.091957 0.000000 21 H 3.749078 3.029040 2.537753 1.093663 1.761129 22 H 3.770948 2.557999 3.160126 1.091805 1.766252 23 H 4.774044 4.544102 5.027790 2.847571 2.275863 24 H 4.402381 4.830344 4.896783 3.456872 3.046131 25 H 5.018084 5.552854 6.161885 5.173447 5.006843 26 H 6.116828 6.308341 6.904742 5.213752 4.713142 27 O 6.180384 5.669024 6.817056 4.919090 4.626343 28 H 6.910041 6.480492 7.503374 5.436581 4.968532 29 H 6.251950 6.224466 7.352350 6.057119 5.907920 30 H 4.269399 4.398018 5.626744 5.174426 5.456036 31 H 5.119889 4.607496 6.123476 5.212182 5.455541 21 22 23 24 25 21 H 0.000000 22 H 1.761407 0.000000 23 H 3.853359 3.117480 0.000000 24 H 4.276151 4.109777 1.755300 0.000000 25 H 6.151780 5.449906 3.059121 2.465347 0.000000 26 H 6.221272 5.452069 2.471838 2.479086 1.753185 27 O 5.997354 4.589968 2.778146 4.030211 3.376343 28 H 6.496743 5.209306 2.978735 4.162109 3.561094 29 H 7.142545 5.899453 3.836919 4.288369 2.409589 30 H 6.151226 5.004489 4.027563 4.186905 2.648682 31 H 6.217840 4.707124 4.142446 4.964047 3.796802 26 27 28 29 30 26 H 0.000000 27 O 2.690592 0.000000 28 H 2.429973 0.963440 0.000000 29 H 2.514850 2.071152 2.338430 0.000000 30 H 3.797890 3.316619 4.058312 2.400584 0.000000 31 H 4.279495 2.556865 3.458590 2.496498 1.759556 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 -1.804314 1.268401 -0.605102 2 6 0 -2.598396 0.012747 -0.262875 3 6 0 -1.807765 -1.244841 -0.629314 4 6 0 -0.394710 -1.251164 -0.030837 5 6 0 0.405733 0.004289 -0.429319 6 6 0 -0.390675 1.254683 -0.007695 7 1 0 0.125803 2.164399 -0.319545 8 1 0 -0.471117 1.291919 1.081736 9 1 0 0.460005 0.013547 -1.528604 10 6 0 1.896130 -0.003650 0.056876 11 6 0 2.622278 -1.240862 -0.507726 12 1 0 2.240430 -2.172865 -0.087752 13 1 0 2.523394 -1.295566 -1.596108 14 1 0 3.689276 -1.193423 -0.274545 15 6 0 2.624899 1.244135 -0.480329 16 1 0 2.524114 1.324645 -1.566937 17 1 0 2.246172 2.166786 -0.037864 18 1 0 3.692177 1.188017 -0.250270 19 6 0 2.011375 -0.020204 1.592012 20 1 0 1.548391 -0.909044 2.025578 21 1 0 3.063594 -0.021682 1.890222 22 1 0 1.544882 0.857103 2.044511 23 1 0 -0.473487 -1.304552 1.058554 24 1 0 0.118433 -2.157959 -0.356511 25 1 0 -1.747651 -1.303846 -1.722584 26 1 0 -2.360026 -2.135118 -0.305671 27 8 0 -2.886431 0.069683 1.143823 28 1 0 -3.375880 -0.722603 1.390681 29 1 0 -3.544918 0.022817 -0.819304 30 1 0 -1.743271 1.344703 -1.696506 31 1 0 -2.356205 2.144061 -0.253809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720517 0.6633977 0.6178776 ********************************************************************** 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 -- -19.12031 -10.21715 -10.17942 -10.16719 -10.16631 Alpha occ. eigenvalues -- -10.16082 -10.15896 -10.15533 -10.15256 -10.15203 Alpha occ. eigenvalues -- -10.15097 -1.02062 -0.83971 -0.80000 -0.74441 Alpha occ. eigenvalues -- -0.72499 -0.68332 -0.68278 -0.61709 -0.61162 Alpha occ. eigenvalues -- -0.56221 -0.52906 -0.50065 -0.48598 -0.45495 Alpha occ. eigenvalues -- -0.44966 -0.43644 -0.43319 -0.42365 -0.40813 Alpha occ. eigenvalues -- -0.38937 -0.38384 -0.37519 -0.36722 -0.36498 Alpha occ. eigenvalues -- -0.36060 -0.34886 -0.34219 -0.33225 -0.32293 Alpha occ. eigenvalues -- -0.31011 -0.29982 -0.29149 -0.27196 Alpha virt. eigenvalues -- -0.00671 0.00752 0.01403 0.01942 0.03033 Alpha virt. eigenvalues -- 0.03370 0.03815 0.03968 0.04774 0.05930 Alpha virt. eigenvalues -- 0.06265 0.06470 0.07046 0.07529 0.07610 Alpha virt. eigenvalues -- 0.08600 0.09038 0.10069 0.10316 0.10604 Alpha virt. eigenvalues -- 0.11009 0.11635 0.12380 0.13068 0.13718 Alpha virt. eigenvalues -- 0.14085 0.14403 0.14916 0.15479 0.15951 Alpha virt. eigenvalues -- 0.16639 0.16886 0.17262 0.17403 0.18013 Alpha virt. eigenvalues -- 0.18495 0.18834 0.19061 0.19643 0.20220 Alpha virt. eigenvalues -- 0.20840 0.21028 0.21115 0.21540 0.22169 Alpha virt. eigenvalues -- 0.22522 0.22633 0.23702 0.24034 0.24216 Alpha virt. eigenvalues -- 0.24709 0.24909 0.25291 0.26111 0.26416 Alpha virt. eigenvalues -- 0.27264 0.27359 0.27730 0.27953 0.29052 Alpha virt. eigenvalues -- 0.29132 0.29817 0.30406 0.30995 0.31618 Alpha virt. eigenvalues -- 0.32406 0.32854 0.33266 0.34209 0.34913 Alpha virt. eigenvalues -- 0.35770 0.36366 0.36856 0.39201 0.41508 Alpha virt. eigenvalues -- 0.42038 0.43893 0.44112 0.44966 0.46214 Alpha virt. eigenvalues -- 0.46281 0.48280 0.49165 0.50462 0.51021 Alpha virt. eigenvalues -- 0.51716 0.52356 0.52467 0.54089 0.54532 Alpha virt. eigenvalues -- 0.54631 0.55707 0.56688 0.57854 0.58576 Alpha virt. eigenvalues -- 0.59569 0.60327 0.61769 0.62241 0.62560 Alpha virt. eigenvalues -- 0.62952 0.63483 0.64272 0.65156 0.65768 Alpha virt. eigenvalues -- 0.65878 0.66545 0.66988 0.67573 0.67862 Alpha virt. eigenvalues -- 0.68914 0.69843 0.70860 0.71032 0.72693 Alpha virt. eigenvalues -- 0.73205 0.74325 0.74514 0.75423 0.75779 Alpha virt. eigenvalues -- 0.76425 0.76607 0.77659 0.77749 0.79476 Alpha virt. eigenvalues -- 0.81063 0.82487 0.84321 0.85144 0.87660 Alpha virt. eigenvalues -- 0.88270 0.89029 0.90179 0.91729 0.92774 Alpha virt. eigenvalues -- 0.94793 0.95192 0.99584 0.99603 1.02228 Alpha virt. eigenvalues -- 1.02713 1.05203 1.05899 1.06725 1.07895 Alpha virt. eigenvalues -- 1.09075 1.10744 1.11289 1.13541 1.15207 Alpha virt. eigenvalues -- 1.15338 1.17088 1.18625 1.18974 1.19778 Alpha virt. eigenvalues -- 1.21059 1.22357 1.23898 1.24141 1.25322 Alpha virt. eigenvalues -- 1.26069 1.26665 1.27482 1.29567 1.30376 Alpha virt. eigenvalues -- 1.32338 1.32973 1.33904 1.35605 1.36946 Alpha virt. eigenvalues -- 1.37546 1.39001 1.39540 1.40575 1.41380 Alpha virt. eigenvalues -- 1.41891 1.42596 1.43508 1.44708 1.47023 Alpha virt. eigenvalues -- 1.48054 1.49623 1.50789 1.51646 1.53025 Alpha virt. eigenvalues -- 1.55505 1.55901 1.57867 1.59196 1.61881 Alpha virt. eigenvalues -- 1.64474 1.67155 1.71053 1.74922 1.76594 Alpha virt. eigenvalues -- 1.80096 1.80370 1.81835 1.83125 1.84137 Alpha virt. eigenvalues -- 1.85715 1.86945 1.88513 1.90874 1.91325 Alpha virt. eigenvalues -- 1.91408 1.93126 1.96690 2.00155 2.01026 Alpha virt. eigenvalues -- 2.02141 2.06258 2.08054 2.09094 2.10399 Alpha virt. eigenvalues -- 2.11567 2.13975 2.15844 2.17847 2.22209 Alpha virt. eigenvalues -- 2.22876 2.23738 2.25026 2.25424 2.26217 Alpha virt. eigenvalues -- 2.27676 2.29775 2.30891 2.32331 2.32508 Alpha virt. eigenvalues -- 2.34708 2.35616 2.36290 2.36813 2.37517 Alpha virt. eigenvalues -- 2.39649 2.40529 2.41110 2.41762 2.42280 Alpha virt. eigenvalues -- 2.43692 2.43842 2.46921 2.49134 2.50021 Alpha virt. eigenvalues -- 2.50693 2.52171 2.53441 2.54887 2.60624 Alpha virt. eigenvalues -- 2.62140 2.64329 2.65948 2.67577 2.70616 Alpha virt. eigenvalues -- 2.71614 2.73982 2.76087 2.77008 2.79022 Alpha virt. eigenvalues -- 2.80129 2.81485 2.83084 2.84269 2.86121 Alpha virt. eigenvalues -- 2.88333 2.90073 2.92317 2.93438 2.96803 Alpha virt. eigenvalues -- 2.97387 2.97671 2.99379 3.03486 3.06235 Alpha virt. eigenvalues -- 3.06749 3.08213 3.15282 3.19783 3.20248 Alpha virt. eigenvalues -- 3.23262 3.25859 3.27278 3.28642 3.30715 Alpha virt. eigenvalues -- 3.33708 3.34504 3.34785 3.35647 3.37480 Alpha virt. eigenvalues -- 3.38674 3.40121 3.40983 3.45519 3.48631 Alpha virt. eigenvalues -- 3.49875 3.50915 3.51844 3.55557 3.56606 Alpha virt. eigenvalues -- 3.57654 3.58289 3.59852 3.61206 3.63236 Alpha virt. eigenvalues -- 3.63587 3.64964 3.66177 3.66635 3.67539 Alpha virt. eigenvalues -- 3.67966 3.68473 3.69242 3.71063 3.74985 Alpha virt. eigenvalues -- 3.75306 3.76115 3.78259 3.78904 3.80620 Alpha virt. eigenvalues -- 3.82311 3.83146 3.83748 3.86910 3.88364 Alpha virt. eigenvalues -- 3.90432 3.96298 3.98554 3.98939 4.01392 Alpha virt. eigenvalues -- 4.04807 4.05938 4.12510 4.17547 4.22315 Alpha virt. eigenvalues -- 4.23108 4.24198 4.24238 4.25505 4.27939 Alpha virt. eigenvalues -- 4.29341 4.30001 4.35662 4.36982 4.38436 Alpha virt. eigenvalues -- 4.41628 4.43035 4.46464 4.52008 4.52366 Alpha virt. eigenvalues -- 4.54005 4.55200 4.60212 4.61448 5.14088 Alpha virt. eigenvalues -- 5.44804 5.81877 6.91878 7.03114 7.08212 Alpha virt. eigenvalues -- 7.20867 7.36879 23.77073 23.87399 23.95321 Alpha virt. eigenvalues -- 24.00426 24.01160 24.01490 24.07562 24.08610 Alpha virt. eigenvalues -- 24.09615 24.14479 50.01688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.787381 0.090779 -0.046869 -0.235263 0.126332 0.129579 2 C 0.090779 5.026911 -0.065679 0.108975 -0.059913 0.036270 3 C -0.046869 -0.065679 6.177961 -0.090196 -0.093823 -0.019909 4 C -0.235263 0.108975 -0.090196 6.707865 -0.912443 -0.133981 5 C 0.126332 -0.059913 -0.093823 -0.912443 6.673979 -0.001737 6 C 0.129579 0.036270 -0.019909 -0.133981 -0.001737 5.619571 7 H -0.011200 0.009278 -0.006149 0.025693 -0.064768 0.401897 8 H -0.042169 0.005153 0.017044 -0.030951 0.020115 0.403028 9 H -0.004991 0.008109 0.008152 -0.068443 0.506868 -0.096356 10 C -0.102852 0.148606 -0.259769 0.332475 -0.606331 0.236257 11 C -0.020859 -0.004949 0.058335 0.002117 0.120201 -0.134469 12 H -0.001423 0.000689 0.004066 0.008224 -0.042012 0.001316 13 H -0.000411 -0.000270 -0.002129 -0.013192 0.016707 -0.003508 14 H 0.000526 -0.000150 0.000845 0.005100 0.014201 0.004049 15 C 0.020048 0.012027 -0.041321 -0.137619 0.127560 -0.029584 16 H -0.002061 -0.000373 -0.000060 -0.003048 0.017993 -0.015351 17 H 0.003077 0.000675 -0.001896 0.000232 -0.042326 0.008393 18 H 0.001023 -0.000232 0.000539 0.004175 0.015372 0.005006 19 C 0.014693 -0.030817 0.025514 -0.060246 0.079236 -0.035882 20 H 0.000035 0.001390 -0.000272 0.006666 -0.016664 -0.009285 21 H 0.000434 -0.000559 0.000612 0.001652 0.040100 0.001698 22 H 0.002526 0.000342 0.000578 -0.010233 -0.018660 0.010157 23 H 0.019018 -0.016251 -0.022933 0.414954 0.001471 -0.028696 24 H -0.006498 0.015475 -0.025094 0.396533 -0.040351 0.014554 25 H 0.007624 -0.066242 0.513775 -0.155035 0.023129 0.020090 26 H 0.018280 -0.017897 0.386036 -0.052640 0.019995 -0.006897 27 O -0.072266 0.224054 -0.018318 0.133221 -0.110889 -0.038422 28 H -0.014501 0.043754 0.011961 -0.034994 -0.003163 0.012144 29 H -0.055566 0.389600 -0.004930 0.049887 -0.040124 0.015210 30 H 0.464799 -0.041208 0.000161 0.010210 0.026567 -0.126153 31 H 0.405382 -0.043690 0.021572 -0.000400 0.008186 -0.042183 7 8 9 10 11 12 1 C -0.011200 -0.042169 -0.004991 -0.102852 -0.020859 -0.001423 2 C 0.009278 0.005153 0.008109 0.148606 -0.004949 0.000689 3 C -0.006149 0.017044 0.008152 -0.259769 0.058335 0.004066 4 C 0.025693 -0.030951 -0.068443 0.332475 0.002117 0.008224 5 C -0.064768 0.020115 0.506868 -0.606331 0.120201 -0.042012 6 C 0.401897 0.403028 -0.096356 0.236257 -0.134469 0.001316 7 H 0.618846 -0.041139 -0.006975 0.014146 -0.000541 0.000018 8 H -0.041139 0.567643 0.008077 -0.036711 -0.001091 0.000028 9 H -0.006975 0.008077 0.649227 -0.069893 -0.001875 0.000034 10 C 0.014146 -0.036711 -0.069893 5.712158 -0.043018 -0.011346 11 C -0.000541 -0.001091 -0.001875 -0.043018 5.578963 0.417120 12 H 0.000018 0.000028 0.000034 -0.011346 0.417120 0.571114 13 H 0.000023 0.000036 0.003060 -0.037701 0.407049 -0.032001 14 H -0.000045 -0.000003 -0.000121 -0.017202 0.404321 -0.030649 15 C -0.014532 0.008861 -0.007334 0.036971 -0.081494 0.019651 16 H 0.000186 0.000110 0.003023 -0.035610 -0.015542 -0.000090 17 H -0.001582 -0.000318 -0.000032 -0.010868 0.019645 -0.000499 18 H 0.000201 -0.000129 -0.000124 -0.018316 -0.023837 0.000241 19 C -0.005360 -0.002261 0.007512 0.170343 -0.125682 -0.022425 20 H 0.000080 0.000195 -0.000256 -0.006811 -0.007452 0.001945 21 H -0.000148 -0.000015 -0.000221 -0.040630 -0.020161 0.000028 22 H -0.000852 -0.000524 -0.000178 -0.010057 0.017895 0.000082 23 H -0.000102 0.001008 0.008601 -0.035842 0.009157 -0.000187 24 H -0.000488 -0.000106 -0.008079 0.019823 -0.016936 -0.001625 25 H -0.000056 -0.000442 0.001916 -0.009034 0.000337 0.000019 26 H 0.000136 -0.000068 -0.000091 -0.001137 -0.000394 0.000030 27 O -0.000262 0.001822 -0.000306 0.002094 0.002303 0.000003 28 H 0.000088 -0.000475 0.000068 -0.000105 0.000508 -0.000002 29 H -0.000244 -0.000232 -0.000262 0.000611 0.000161 0.000000 30 H -0.008081 0.008030 0.001682 -0.004511 0.000997 0.000002 31 H -0.005606 -0.005153 0.000082 -0.001851 -0.000114 -0.000001 13 14 15 16 17 18 1 C -0.000411 0.000526 0.020048 -0.002061 0.003077 0.001023 2 C -0.000270 -0.000150 0.012027 -0.000373 0.000675 -0.000232 3 C -0.002129 0.000845 -0.041321 -0.000060 -0.001896 0.000539 4 C -0.013192 0.005100 -0.137619 -0.003048 0.000232 0.004175 5 C 0.016707 0.014201 0.127560 0.017993 -0.042326 0.015372 6 C -0.003508 0.004049 -0.029584 -0.015351 0.008393 0.005006 7 H 0.000023 -0.000045 -0.014532 0.000186 -0.001582 0.000201 8 H 0.000036 -0.000003 0.008861 0.000110 -0.000318 -0.000129 9 H 0.003060 -0.000121 -0.007334 0.003023 -0.000032 -0.000124 10 C -0.037701 -0.017202 0.036971 -0.035610 -0.010868 -0.018316 11 C 0.407049 0.404321 -0.081494 -0.015542 0.019645 -0.023837 12 H -0.032001 -0.030649 0.019651 -0.000090 -0.000499 0.000241 13 H 0.563343 -0.030161 -0.015210 0.001225 -0.000085 0.000018 14 H -0.030161 0.562421 -0.024173 0.000024 0.000233 0.002888 15 C -0.015210 -0.024173 5.578762 0.404555 0.420529 0.404818 16 H 0.001225 0.000024 0.404555 0.563275 -0.031733 -0.030275 17 H -0.000085 0.000233 0.420529 -0.031733 0.567877 -0.030548 18 H 0.000018 0.002888 0.404818 -0.030275 -0.030548 0.563043 19 C 0.025095 -0.013559 -0.128138 0.025846 -0.022728 -0.014934 20 H -0.000142 0.000209 0.018864 -0.000483 0.000083 0.000036 21 H -0.000021 0.002256 -0.019790 -0.000013 0.000006 0.002252 22 H -0.000474 0.000030 -0.007966 -0.000146 0.001965 0.000221 23 H 0.000112 -0.000130 -0.000657 0.000038 0.000029 -0.000004 24 H 0.000196 0.000166 -0.001719 0.000014 0.000022 -0.000044 25 H 0.000035 -0.000008 0.000692 0.000012 0.000004 0.000000 26 H 0.000013 -0.000002 -0.000277 0.000000 0.000000 -0.000001 27 O 0.000001 -0.000001 -0.000809 0.000000 0.000011 -0.000001 28 H 0.000000 0.000000 -0.000333 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000015 -0.000001 0.000000 0.000000 30 H 0.000013 0.000000 -0.000734 0.000042 0.000029 -0.000008 31 H 0.000001 -0.000001 -0.000009 0.000011 0.000034 -0.000002 19 20 21 22 23 24 1 C 0.014693 0.000035 0.000434 0.002526 0.019018 -0.006498 2 C -0.030817 0.001390 -0.000559 0.000342 -0.016251 0.015475 3 C 0.025514 -0.000272 0.000612 0.000578 -0.022933 -0.025094 4 C -0.060246 0.006666 0.001652 -0.010233 0.414954 0.396533 5 C 0.079236 -0.016664 0.040100 -0.018660 0.001471 -0.040351 6 C -0.035882 -0.009285 0.001698 0.010157 -0.028696 0.014554 7 H -0.005360 0.000080 -0.000148 -0.000852 -0.000102 -0.000488 8 H -0.002261 0.000195 -0.000015 -0.000524 0.001008 -0.000106 9 H 0.007512 -0.000256 -0.000221 -0.000178 0.008601 -0.008079 10 C 0.170343 -0.006811 -0.040630 -0.010057 -0.035842 0.019823 11 C -0.125682 -0.007452 -0.020161 0.017895 0.009157 -0.016936 12 H -0.022425 0.001945 0.000028 0.000082 -0.000187 -0.001625 13 H 0.025095 -0.000142 -0.000021 -0.000474 0.000112 0.000196 14 H -0.013559 0.000209 0.002256 0.000030 -0.000130 0.000166 15 C -0.128138 0.018864 -0.019790 -0.007966 -0.000657 -0.001719 16 H 0.025846 -0.000483 -0.000013 -0.000146 0.000038 0.000014 17 H -0.022728 0.000083 0.000006 0.001965 0.000029 0.000022 18 H -0.014934 0.000036 0.002252 0.000221 -0.000004 -0.000044 19 C 5.409803 0.391215 0.413511 0.394786 -0.004206 -0.002772 20 H 0.391215 0.566151 -0.031045 -0.030879 -0.000708 -0.000747 21 H 0.413511 -0.031045 0.562385 -0.030633 0.000007 -0.000161 22 H 0.394786 -0.030879 -0.030633 0.560081 0.000398 0.000065 23 H -0.004206 -0.000708 0.000007 0.000398 0.583050 -0.043084 24 H -0.002772 -0.000747 -0.000161 0.000065 -0.043084 0.617324 25 H 0.000139 -0.000007 0.000002 0.000005 0.008317 -0.007480 26 H 0.000345 0.000033 -0.000003 -0.000003 -0.005898 -0.006253 27 O 0.000713 -0.000229 0.000004 -0.000108 -0.002197 -0.001212 28 H -0.000534 0.000011 0.000000 -0.000005 0.001233 -0.000216 29 H 0.000313 -0.000002 0.000000 -0.000002 -0.000336 -0.000402 30 H 0.000354 0.000004 0.000002 -0.000005 -0.000405 -0.000039 31 H 0.000265 -0.000003 -0.000003 0.000007 -0.000035 0.000135 25 26 27 28 29 30 1 C 0.007624 0.018280 -0.072266 -0.014501 -0.055566 0.464799 2 C -0.066242 -0.017897 0.224054 0.043754 0.389600 -0.041208 3 C 0.513775 0.386036 -0.018318 0.011961 -0.004930 0.000161 4 C -0.155035 -0.052640 0.133221 -0.034994 0.049887 0.010210 5 C 0.023129 0.019995 -0.110889 -0.003163 -0.040124 0.026567 6 C 0.020090 -0.006897 -0.038422 0.012144 0.015210 -0.126153 7 H -0.000056 0.000136 -0.000262 0.000088 -0.000244 -0.008081 8 H -0.000442 -0.000068 0.001822 -0.000475 -0.000232 0.008030 9 H 0.001916 -0.000091 -0.000306 0.000068 -0.000262 0.001682 10 C -0.009034 -0.001137 0.002094 -0.000105 0.000611 -0.004511 11 C 0.000337 -0.000394 0.002303 0.000508 0.000161 0.000997 12 H 0.000019 0.000030 0.000003 -0.000002 0.000000 0.000002 13 H 0.000035 0.000013 0.000001 0.000000 0.000000 0.000013 14 H -0.000008 -0.000002 -0.000001 0.000000 0.000000 0.000000 15 C 0.000692 -0.000277 -0.000809 -0.000333 -0.000015 -0.000734 16 H 0.000012 0.000000 0.000000 0.000000 -0.000001 0.000042 17 H 0.000004 0.000000 0.000011 0.000000 0.000000 0.000029 18 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 -0.000008 19 C 0.000139 0.000345 0.000713 -0.000534 0.000313 0.000354 20 H -0.000007 0.000033 -0.000229 0.000011 -0.000002 0.000004 21 H 0.000002 -0.000003 0.000004 0.000000 0.000000 0.000002 22 H 0.000005 -0.000003 -0.000108 -0.000005 -0.000002 -0.000005 23 H 0.008317 -0.005898 -0.002197 0.001233 -0.000336 -0.000405 24 H -0.007480 -0.006253 -0.001212 -0.000216 -0.000402 -0.000039 25 H 0.587597 -0.037299 0.006370 0.000165 -0.007266 -0.003063 26 H -0.037299 0.616768 -0.013124 0.003523 -0.009460 -0.000123 27 O 0.006370 -0.013124 8.124232 0.240698 -0.050433 0.007003 28 H 0.000165 0.003523 0.240698 0.497797 -0.008313 -0.000671 29 H -0.007266 -0.009460 -0.050433 -0.008313 0.658581 -0.007128 30 H -0.003063 -0.000123 0.007003 -0.000671 -0.007128 0.596400 31 H 0.000008 -0.000466 -0.003308 0.000283 -0.005959 -0.036266 31 1 C 0.405382 2 C -0.043690 3 C 0.021572 4 C -0.000400 5 C 0.008186 6 C -0.042183 7 H -0.005606 8 H -0.005153 9 H 0.000082 10 C -0.001851 11 C -0.000114 12 H -0.000001 13 H 0.000001 14 H -0.000001 15 C -0.000009 16 H 0.000011 17 H 0.000034 18 H -0.000002 19 C 0.000265 20 H -0.000003 21 H -0.000003 22 H 0.000007 23 H -0.000035 24 H 0.000135 25 H 0.000008 26 H -0.000466 27 O -0.003308 28 H 0.000283 29 H -0.005959 30 H -0.036266 31 H 0.587441 Mulliken charges: 1 1 C -0.474606 2 C 0.226141 3 C -0.527805 4 C -0.269297 5 C 0.215192 6 C -0.196808 7 H 0.097540 8 H 0.120638 9 H 0.059125 10 C 0.686109 11 C -0.540695 12 H 0.117651 13 H 0.118376 14 H 0.118935 15 C -0.541623 16 H 0.118431 17 H 0.119770 18 H 0.118619 19 C -0.490138 20 H 0.118066 21 H 0.118451 22 H 0.121587 23 H 0.114283 24 H 0.098998 25 H 0.115696 26 H 0.106873 27 O -0.430642 28 H 0.251078 29 H 0.076310 30 H 0.112101 31 H 0.121645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240860 2 C 0.302451 3 C -0.305235 4 C -0.056016 5 C 0.274317 6 C 0.021369 10 C 0.686109 11 C -0.185734 15 C -0.184804 19 C -0.132034 27 O -0.179564 Electronic spatial extent (au): = 2119.7711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3093 Y= -1.1188 Z= -0.9302 Tot= 1.4875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4668 YY= -72.0334 ZZ= -73.7579 XY= 4.4331 XZ= 1.8294 YZ= -2.0778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9525 YY= 0.3860 ZZ= -1.3385 XY= 4.4331 XZ= 1.8294 YZ= -2.0778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3697 YYY= 0.1396 ZZZ= 0.9593 XYY= -10.6952 XXY= -15.9514 XXZ= 1.5276 XZZ= -5.5891 YZZ= -3.0687 YYZ= 4.3166 XYZ= 7.5025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.8399 YYYY= -579.2091 ZZZZ= -398.0863 XXXY= 58.3526 XXXZ= -10.9939 YYYX= 2.1577 YYYZ= -1.7335 ZZZX= -19.4772 ZZZY= -5.4536 XXYY= -421.5675 XXZZ= -394.9350 YYZZ= -163.2930 XXYZ= -26.4966 YYXZ= -8.6233 ZZXY= 11.6246 N-N= 6.954234419320D+02 E-N=-2.479182367303D+03 KE= 4.662912663973D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C10H20O1\CESCHWARZ\02-A ug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H20O cis 4-tBu-cyclohexanol\\0,1\C,0.0164863936,-0.010061495,0.0015687959\C ,0.0112640927,-0.020521317,1.5261069568\C,1.4396956411,0.0171900341,2. 0729726186\C,2.2676898948,1.1688385349,1.4872493482\C,2.2984378678,1.1 313716076,-0.0533056409\C,0.8494749743,1.1410245435,-0.5785950248\H,0. 833287444,1.0655286677,-1.6674573063\H,0.3679389849,2.0870243417,-0.31 79683773\H,2.7380411476,0.1642187541,-0.3410960347\C,3.2258625081,2.21 53964948,-0.7033102107\C,4.6680839735,2.0462078576,-0.1854958543\H,4.7 565693433,2.277909818,0.8771892281\H,5.0264942841,1.0238026756,-0.3390 411347\H,5.344390389,2.7176866357,-0.721064485\C,3.2590108695,2.022034 6114,-2.2324189579\H,3.5391362718,0.9976840391,-2.4962238789\H,2.29595 7264,2.2380414241,-2.6975675598\H,3.9950544676,2.6929058392,-2.6833417 708\C,2.7552503875,3.6488598625,-0.3968740077\H,2.7544105943,3.8567846 483,0.6751037465\H,3.4242672953,4.3735128374,-0.8695185396\H,1.7491751 56,3.836791139,-0.7770495918\H,1.8384901464,2.1173462014,1.8218371938\ H,3.2781905677,1.1159874848,1.896824494\H,1.9198873755,-0.9406378904,1 .8399162183\H,1.414125395,0.0874156947,3.1669310241\O,-0.7516632896,1. 1209968195,1.9502336388\H,-0.7577679107,1.1472819327,2.9132957514\H,-0 .4893867134,-0.9322095902,1.8779488153\H,0.4203976194,-0.9685279884,-0 .3432618808\H,-1.0145424211,0.0497107138,-0.3564521039\\Version=EM64L- G09RevD.01\State=1-A\HF=-468.4883787\RMSD=6.359e-09\RMSF=5.883e-06\Dip ole=0.2929096,-0.3736046,0.3422082\Quadrupole=-3.7857432,0.3857135,3.4 000297,1.1684537,-0.8878135,-0.8440586\PG=C01 [X(C10H20O1)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 3 hours 55 minutes 57.1 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 19:11:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.chk" ------------------------------ C10H20O cis 4-tBu-cyclohexanol ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0164863936,-0.010061495,0.0015687959 C,0,0.0112640927,-0.020521317,1.5261069568 C,0,1.4396956411,0.0171900341,2.0729726186 C,0,2.2676898948,1.1688385349,1.4872493482 C,0,2.2984378678,1.1313716076,-0.0533056409 C,0,0.8494749743,1.1410245435,-0.5785950248 H,0,0.833287444,1.0655286677,-1.6674573063 H,0,0.3679389849,2.0870243417,-0.3179683773 H,0,2.7380411476,0.1642187541,-0.3410960347 C,0,3.2258625081,2.2153964948,-0.7033102107 C,0,4.6680839735,2.0462078576,-0.1854958543 H,0,4.7565693433,2.277909818,0.8771892281 H,0,5.0264942841,1.0238026756,-0.3390411347 H,0,5.344390389,2.7176866357,-0.721064485 C,0,3.2590108695,2.0220346114,-2.2324189579 H,0,3.5391362718,0.9976840391,-2.4962238789 H,0,2.295957264,2.2380414241,-2.6975675598 H,0,3.9950544676,2.6929058392,-2.6833417708 C,0,2.7552503875,3.6488598625,-0.3968740077 H,0,2.7544105943,3.8567846483,0.6751037465 H,0,3.4242672953,4.3735128374,-0.8695185396 H,0,1.749175156,3.836791139,-0.7770495918 H,0,1.8384901464,2.1173462014,1.8218371938 H,0,3.2781905677,1.1159874848,1.896824494 H,0,1.9198873755,-0.9406378904,1.8399162183 H,0,1.414125395,0.0874156947,3.1669310241 O,0,-0.7516632896,1.1209968195,1.9502336388 H,0,-0.7577679107,1.1472819327,2.9132957514 H,0,-0.4893867134,-0.9322095902,1.8779488153 H,0,0.4203976194,-0.9685279884,-0.3432618808 H,0,-1.0145424211,0.0497107138,-0.3564521039 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5348 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R6 R(2,27) 1.437 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.098 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5346 calculate D2E/DX2 analytically ! ! R9 R(3,25) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,26) 1.0965 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5413 calculate D2E/DX2 analytically ! ! R12 R(4,23) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(4,24) 1.0916 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5413 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1007 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5677 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5417 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.5416 calculate D2E/DX2 analytically ! ! R21 R(10,19) 1.5395 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.0932 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0942 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.0911 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.092 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0937 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0918 calculate D2E/DX2 analytically ! ! R31 R(27,28) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6445 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 108.0559 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 108.9459 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 109.695 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 110.3114 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 107.0046 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7353 calculate D2E/DX2 analytically ! ! A8 A(1,2,27) 106.9481 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 109.1284 calculate D2E/DX2 analytically ! ! A10 A(3,2,27) 111.7523 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 109.3675 calculate D2E/DX2 analytically ! ! A12 A(27,2,29) 108.8397 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.6941 calculate D2E/DX2 analytically ! ! A14 A(2,3,25) 108.141 calculate D2E/DX2 analytically ! ! A15 A(2,3,26) 109.658 calculate D2E/DX2 analytically ! ! A16 A(4,3,25) 109.7634 calculate D2E/DX2 analytically ! ! A17 A(4,3,26) 110.201 calculate D2E/DX2 analytically ! ! A18 A(25,3,26) 106.1532 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.9635 calculate D2E/DX2 analytically ! ! A20 A(3,4,23) 108.807 calculate D2E/DX2 analytically ! ! A21 A(3,4,24) 108.658 calculate D2E/DX2 analytically ! ! A22 A(5,4,23) 109.5562 calculate D2E/DX2 analytically ! ! A23 A(5,4,24) 110.8159 calculate D2E/DX2 analytically ! ! A24 A(23,4,24) 106.8887 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.7682 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 106.898 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 114.1676 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 106.9699 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 114.2367 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 105.2426 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.1303 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 108.4907 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 108.6556 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.6997 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.7746 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.9281 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 109.7715 calculate D2E/DX2 analytically ! ! A38 A(5,10,15) 109.7088 calculate D2E/DX2 analytically ! ! A39 A(5,10,19) 112.3622 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 107.4136 calculate D2E/DX2 analytically ! ! A41 A(11,10,19) 108.741 calculate D2E/DX2 analytically ! ! A42 A(15,10,19) 108.7102 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 112.3115 calculate D2E/DX2 analytically ! ! A44 A(10,11,13) 111.2122 calculate D2E/DX2 analytically ! ! A45 A(10,11,14) 110.2904 calculate D2E/DX2 analytically ! ! A46 A(12,11,13) 107.9677 calculate D2E/DX2 analytically ! ! A47 A(12,11,14) 107.2476 calculate D2E/DX2 analytically ! ! A48 A(13,11,14) 107.6096 calculate D2E/DX2 analytically ! ! A49 A(10,15,16) 111.2258 calculate D2E/DX2 analytically ! ! A50 A(10,15,17) 112.274 calculate D2E/DX2 analytically ! ! A51 A(10,15,18) 110.2808 calculate D2E/DX2 analytically ! ! A52 A(16,15,17) 107.9693 calculate D2E/DX2 analytically ! ! A53 A(16,15,18) 107.6178 calculate D2E/DX2 analytically ! ! A54 A(17,15,18) 107.2736 calculate D2E/DX2 analytically ! ! A55 A(10,19,20) 111.8965 calculate D2E/DX2 analytically ! ! A56 A(10,19,21) 110.1162 calculate D2E/DX2 analytically ! ! A57 A(10,19,22) 111.8785 calculate D2E/DX2 analytically ! ! A58 A(20,19,21) 107.3713 calculate D2E/DX2 analytically ! ! A59 A(20,19,22) 107.96 calculate D2E/DX2 analytically ! ! A60 A(21,19,22) 107.4067 calculate D2E/DX2 analytically ! ! A61 A(2,27,28) 108.6669 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.4191 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,27) 69.5606 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,29) -172.8581 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 68.9181 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,27) -169.1021 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,29) -51.5208 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -175.1615 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,27) -53.1818 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,29) 64.3995 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.6271 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.1985 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.8919 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -64.7726 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) 57.7989 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 173.7084 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 177.6009 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -59.8277 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) 56.0818 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.4988 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,25) -69.0149 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,26) 175.6496 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,4) -66.6214 calculate D2E/DX2 analytically ! ! D23 D(27,2,3,25) 171.865 calculate D2E/DX2 analytically ! ! D24 D(27,2,3,26) 56.5294 calculate D2E/DX2 analytically ! ! D25 D(29,2,3,4) 172.7952 calculate D2E/DX2 analytically ! ! D26 D(29,2,3,25) 51.2816 calculate D2E/DX2 analytically ! ! D27 D(29,2,3,26) -64.054 calculate D2E/DX2 analytically ! ! D28 D(1,2,27,28) -179.0028 calculate D2E/DX2 analytically ! ! D29 D(3,2,27,28) -57.6643 calculate D2E/DX2 analytically ! ! D30 D(29,2,27,28) 63.2266 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -55.5895 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,23) 65.6506 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,24) -178.3145 calculate D2E/DX2 analytically ! ! D34 D(25,3,4,5) 64.9986 calculate D2E/DX2 analytically ! ! D35 D(25,3,4,23) -173.7612 calculate D2E/DX2 analytically ! ! D36 D(25,3,4,24) -57.7263 calculate D2E/DX2 analytically ! ! D37 D(26,3,4,5) -178.4372 calculate D2E/DX2 analytically ! ! D38 D(26,3,4,23) -57.197 calculate D2E/DX2 analytically ! ! D39 D(26,3,4,24) 58.8379 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 55.8612 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) -59.3147 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,10) -175.2583 calculate D2E/DX2 analytically ! ! D43 D(23,4,5,6) -64.9457 calculate D2E/DX2 analytically ! ! D44 D(23,4,5,9) 179.8785 calculate D2E/DX2 analytically ! ! D45 D(23,4,5,10) 63.9348 calculate D2E/DX2 analytically ! ! D46 D(24,4,5,6) 177.3522 calculate D2E/DX2 analytically ! ! D47 D(24,4,5,9) 62.1763 calculate D2E/DX2 analytically ! ! D48 D(24,4,5,10) -53.7674 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -55.9072 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) -177.2171 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 64.9678 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,1) 59.2221 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) -62.0879 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,8) -179.903 calculate D2E/DX2 analytically ! ! D55 D(10,5,6,1) 175.2509 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,7) 53.941 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,8) -63.8741 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,11) 58.1651 calculate D2E/DX2 analytically ! ! D59 D(4,5,10,15) 175.9771 calculate D2E/DX2 analytically ! ! D60 D(4,5,10,19) -62.9703 calculate D2E/DX2 analytically ! ! D61 D(6,5,10,11) -175.7662 calculate D2E/DX2 analytically ! ! D62 D(6,5,10,15) -57.9542 calculate D2E/DX2 analytically ! ! D63 D(6,5,10,19) 63.0984 calculate D2E/DX2 analytically ! ! D64 D(9,5,10,11) -58.7382 calculate D2E/DX2 analytically ! ! D65 D(9,5,10,15) 59.0737 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,19) -179.8736 calculate D2E/DX2 analytically ! ! D67 D(5,10,11,12) -67.1977 calculate D2E/DX2 analytically ! ! D68 D(5,10,11,13) 53.9301 calculate D2E/DX2 analytically ! ! D69 D(5,10,11,14) 173.2367 calculate D2E/DX2 analytically ! ! D70 D(15,10,11,12) 173.572 calculate D2E/DX2 analytically ! ! D71 D(15,10,11,13) -65.3002 calculate D2E/DX2 analytically ! ! D72 D(15,10,11,14) 54.0064 calculate D2E/DX2 analytically ! ! D73 D(19,10,11,12) 56.093 calculate D2E/DX2 analytically ! ! D74 D(19,10,11,13) 177.2208 calculate D2E/DX2 analytically ! ! D75 D(19,10,11,14) -63.4726 calculate D2E/DX2 analytically ! ! D76 D(5,10,15,16) -53.8234 calculate D2E/DX2 analytically ! ! D77 D(5,10,15,17) 67.2899 calculate D2E/DX2 analytically ! ! D78 D(5,10,15,18) -173.1428 calculate D2E/DX2 analytically ! ! D79 D(11,10,15,16) 65.447 calculate D2E/DX2 analytically ! ! D80 D(11,10,15,17) -173.4396 calculate D2E/DX2 analytically ! ! D81 D(11,10,15,18) -53.8724 calculate D2E/DX2 analytically ! ! D82 D(19,10,15,16) -177.0539 calculate D2E/DX2 analytically ! ! D83 D(19,10,15,17) -55.9405 calculate D2E/DX2 analytically ! ! D84 D(19,10,15,18) 63.6268 calculate D2E/DX2 analytically ! ! D85 D(5,10,19,20) 60.87 calculate D2E/DX2 analytically ! ! D86 D(5,10,19,21) -179.7965 calculate D2E/DX2 analytically ! ! D87 D(5,10,19,22) -60.43 calculate D2E/DX2 analytically ! ! D88 D(11,10,19,20) -60.8545 calculate D2E/DX2 analytically ! ! D89 D(11,10,19,21) 58.4791 calculate D2E/DX2 analytically ! ! D90 D(11,10,19,22) 177.8456 calculate D2E/DX2 analytically ! ! D91 D(15,10,19,20) -177.506 calculate D2E/DX2 analytically ! ! D92 D(15,10,19,21) -58.1724 calculate D2E/DX2 analytically ! ! D93 D(15,10,19,22) 61.1941 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 0.016486 -0.010061 0.001569 2 6 0 0.011264 -0.020521 1.526107 3 6 0 1.439696 0.017190 2.072973 4 6 0 2.267690 1.168839 1.487249 5 6 0 2.298438 1.131372 -0.053306 6 6 0 0.849475 1.141025 -0.578595 7 1 0 0.833287 1.065529 -1.667457 8 1 0 0.367939 2.087024 -0.317968 9 1 0 2.738041 0.164219 -0.341096 10 6 0 3.225863 2.215396 -0.703310 11 6 0 4.668084 2.046208 -0.185496 12 1 0 4.756569 2.277910 0.877189 13 1 0 5.026494 1.023803 -0.339041 14 1 0 5.344390 2.717687 -0.721064 15 6 0 3.259011 2.022035 -2.232419 16 1 0 3.539136 0.997684 -2.496224 17 1 0 2.295957 2.238041 -2.697568 18 1 0 3.995054 2.692906 -2.683342 19 6 0 2.755250 3.648860 -0.396874 20 1 0 2.754411 3.856785 0.675104 21 1 0 3.424267 4.373513 -0.869519 22 1 0 1.749175 3.836791 -0.777050 23 1 0 1.838490 2.117346 1.821837 24 1 0 3.278191 1.115987 1.896824 25 1 0 1.919887 -0.940638 1.839916 26 1 0 1.414125 0.087416 3.166931 27 8 0 -0.751663 1.120997 1.950234 28 1 0 -0.757768 1.147282 2.913296 29 1 0 -0.489387 -0.932210 1.877949 30 1 0 0.420398 -0.968528 -0.343262 31 1 0 -1.014542 0.049711 -0.356452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524583 0.000000 3 C 2.513361 1.530000 0.000000 4 C 2.943632 2.550989 1.534582 0.000000 5 C 2.552094 3.008748 2.549490 1.541317 0.000000 6 C 1.534751 2.545890 2.939758 2.505957 1.541271 7 H 2.147023 3.471899 3.931610 3.467039 2.180937 8 H 2.150207 2.823044 3.339083 2.776856 2.170287 9 H 2.748573 3.309968 2.745004 2.138536 1.100663 10 C 3.968578 4.505915 3.966138 2.609967 1.567716 11 C 5.089263 5.374656 4.431713 3.054463 2.543545 12 H 5.335720 5.312420 4.188365 2.792263 2.867539 13 H 5.126897 5.451782 4.438041 3.311703 2.745088 14 H 6.029044 6.402328 5.508717 4.091658 3.498589 15 C 4.431036 5.370885 5.085834 3.942917 2.542541 16 H 4.434364 5.446262 5.123141 4.184965 2.743183 17 H 4.187516 5.306633 5.331362 4.319339 2.866504 18 H 5.508519 6.399432 6.025931 4.764494 3.497712 19 C 4.587733 4.969072 4.584741 3.152482 2.581562 20 H 4.785643 4.825201 4.292435 2.849830 2.857686 21 H 5.620275 6.057652 5.619104 4.142700 3.527772 22 H 4.290307 4.817024 4.775747 3.537496 2.853908 23 H 3.340500 2.827842 2.152385 1.093539 2.167916 24 H 3.936838 3.478777 2.149057 1.091630 2.182466 25 H 2.805072 2.141946 1.096510 2.166848 2.832104 26 H 3.461562 2.161475 1.096508 2.172413 3.498825 27 O 2.380471 1.437013 2.456727 3.055018 3.649301 28 H 3.227548 1.969636 2.609999 3.344767 4.259269 29 H 2.151062 1.098007 2.158878 3.488341 3.969896 30 H 1.095769 2.135567 2.801571 3.366244 2.832082 31 H 1.093056 2.145050 3.453469 3.927433 3.498246 6 7 8 9 10 6 C 0.000000 7 H 1.091596 0.000000 8 H 1.093032 1.755313 0.000000 9 H 2.139448 2.489916 3.052065 0.000000 10 C 2.610947 2.824215 2.886641 2.139275 0.000000 11 C 3.944066 4.226536 4.302379 2.700215 1.541674 12 H 4.321713 4.830863 4.552463 3.166444 2.201125 13 H 4.185525 4.398797 4.778391 2.444567 2.189717 14 H 4.765546 4.896461 5.032424 3.668464 2.177331 15 C 3.052405 2.667999 3.468089 2.701850 1.541642 16 H 3.306376 2.830738 3.998494 2.445607 2.189864 17 H 2.790305 2.138999 3.066358 3.170037 2.200522 18 H 4.090595 3.698263 4.372419 3.668849 2.177199 19 C 3.155034 3.461492 2.853912 3.485130 1.539544 20 H 3.546251 4.119395 3.132649 3.829879 2.194641 21 H 4.142846 4.276990 3.856602 4.297475 2.173581 22 H 2.848860 3.051487 2.276017 3.828276 2.194303 23 H 2.773703 3.780467 2.596576 3.049947 2.882843 24 H 3.467995 4.322523 3.783885 2.491167 2.823498 25 H 3.365754 4.184145 4.028864 2.578158 4.258418 26 H 3.931652 4.966426 4.151803 3.750321 4.773831 27 O 2.993162 3.950042 2.707667 4.282949 4.905071 28 H 3.844030 4.849891 3.548436 4.876285 5.485437 29 H 3.482163 4.279057 3.830513 4.067260 5.511207 30 H 2.165572 2.461983 3.056107 2.579649 4.258831 31 H 2.171376 2.482961 2.462394 3.754362 4.774049 11 12 13 14 15 11 C 0.000000 12 H 1.091245 0.000000 13 H 1.094233 1.767727 0.000000 14 H 1.093210 1.758793 1.765288 0.000000 15 C 2.485149 3.460898 2.775850 2.667758 0.000000 16 H 2.777299 3.808023 2.620373 3.060807 1.094238 17 H 3.460389 4.339941 3.806948 3.664638 1.091098 18 H 2.666537 3.664629 3.057044 2.381565 1.093234 19 C 2.504417 2.740076 3.471717 2.770529 2.503909 20 H 2.771456 2.557797 3.770496 3.155127 3.474855 21 H 2.726044 3.036045 3.750879 2.539817 2.722913 22 H 3.475076 3.769753 4.341149 3.765780 2.773273 23 H 3.470021 3.071372 4.003574 4.372424 4.296971 24 H 2.670800 2.139001 2.839746 3.699725 4.227522 25 H 4.536092 4.396892 4.272925 5.627538 5.211007 26 H 5.065953 4.605770 5.120339 6.122240 6.024893 27 O 5.898391 5.729790 6.215893 6.844496 5.864466 28 H 6.312721 5.985981 6.637065 7.274000 6.586204 29 H 6.303037 6.231087 6.258272 7.355921 6.298664 30 H 5.211177 5.552589 5.018518 6.162517 4.535428 31 H 6.025568 6.308128 6.119092 6.905582 5.066811 16 17 18 19 20 16 H 0.000000 17 H 1.767631 0.000000 18 H 1.765404 1.758987 0.000000 19 C 3.471380 2.737618 2.771082 0.000000 20 H 4.341379 3.769008 3.764700 1.091957 0.000000 21 H 3.749078 3.029040 2.537753 1.093663 1.761129 22 H 3.770948 2.557999 3.160126 1.091805 1.766252 23 H 4.774044 4.544102 5.027790 2.847571 2.275863 24 H 4.402381 4.830344 4.896783 3.456872 3.046131 25 H 5.018084 5.552854 6.161885 5.173447 5.006843 26 H 6.116828 6.308341 6.904742 5.213752 4.713142 27 O 6.180384 5.669024 6.817056 4.919090 4.626343 28 H 6.910041 6.480492 7.503374 5.436581 4.968532 29 H 6.251950 6.224466 7.352350 6.057119 5.907920 30 H 4.269399 4.398018 5.626744 5.174426 5.456036 31 H 5.119889 4.607496 6.123476 5.212182 5.455541 21 22 23 24 25 21 H 0.000000 22 H 1.761407 0.000000 23 H 3.853359 3.117480 0.000000 24 H 4.276151 4.109777 1.755300 0.000000 25 H 6.151780 5.449906 3.059121 2.465347 0.000000 26 H 6.221272 5.452069 2.471838 2.479086 1.753185 27 O 5.997354 4.589968 2.778146 4.030211 3.376343 28 H 6.496743 5.209306 2.978735 4.162109 3.561094 29 H 7.142545 5.899453 3.836919 4.288369 2.409589 30 H 6.151226 5.004489 4.027563 4.186905 2.648682 31 H 6.217840 4.707124 4.142446 4.964047 3.796802 26 27 28 29 30 26 H 0.000000 27 O 2.690592 0.000000 28 H 2.429973 0.963440 0.000000 29 H 2.514850 2.071152 2.338430 0.000000 30 H 3.797890 3.316619 4.058312 2.400584 0.000000 31 H 4.279495 2.556865 3.458590 2.496498 1.759556 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 -1.804314 1.268401 -0.605102 2 6 0 -2.598396 0.012747 -0.262875 3 6 0 -1.807765 -1.244841 -0.629314 4 6 0 -0.394710 -1.251164 -0.030837 5 6 0 0.405733 0.004289 -0.429319 6 6 0 -0.390675 1.254683 -0.007695 7 1 0 0.125803 2.164399 -0.319545 8 1 0 -0.471117 1.291919 1.081736 9 1 0 0.460005 0.013547 -1.528604 10 6 0 1.896130 -0.003650 0.056876 11 6 0 2.622278 -1.240862 -0.507726 12 1 0 2.240430 -2.172865 -0.087752 13 1 0 2.523394 -1.295566 -1.596108 14 1 0 3.689276 -1.193423 -0.274545 15 6 0 2.624899 1.244135 -0.480329 16 1 0 2.524114 1.324645 -1.566937 17 1 0 2.246172 2.166786 -0.037864 18 1 0 3.692177 1.188017 -0.250270 19 6 0 2.011375 -0.020204 1.592012 20 1 0 1.548391 -0.909044 2.025578 21 1 0 3.063594 -0.021682 1.890222 22 1 0 1.544882 0.857103 2.044511 23 1 0 -0.473487 -1.304552 1.058554 24 1 0 0.118433 -2.157959 -0.356511 25 1 0 -1.747651 -1.303846 -1.722584 26 1 0 -2.360026 -2.135118 -0.305671 27 8 0 -2.886431 0.069683 1.143823 28 1 0 -3.375880 -0.722603 1.390681 29 1 0 -3.544918 0.022817 -0.819304 30 1 0 -1.743271 1.344703 -1.696506 31 1 0 -2.356205 2.144061 -0.253809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720517 0.6633977 0.6178776 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 695.4234419320 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= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402053/Gau-3085.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(RB3LYP) = -468.488378700 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0047 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 0.12345454D+03 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= 8.07D+01 1.40D+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= 8.13D+00 2.95D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 1.11D-01 2.53D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 2.95D-04 1.82D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 2.97D-07 5.09D-05. 55 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 2.78D-10 1.02D-06. 18 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 1.21D-12 9.76D-08. 7 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 4.96D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 545 with 96 vectors. Isotropic polarizability for W= 0.000000 122.03 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 -- -19.12031 -10.21715 -10.17942 -10.16719 -10.16631 Alpha occ. eigenvalues -- -10.16082 -10.15896 -10.15533 -10.15256 -10.15203 Alpha occ. eigenvalues -- -10.15097 -1.02062 -0.83971 -0.80000 -0.74441 Alpha occ. eigenvalues -- -0.72499 -0.68332 -0.68278 -0.61709 -0.61162 Alpha occ. eigenvalues -- -0.56221 -0.52906 -0.50065 -0.48598 -0.45495 Alpha occ. eigenvalues -- -0.44966 -0.43644 -0.43319 -0.42365 -0.40813 Alpha occ. eigenvalues -- -0.38937 -0.38384 -0.37519 -0.36722 -0.36498 Alpha occ. eigenvalues -- -0.36060 -0.34886 -0.34219 -0.33225 -0.32293 Alpha occ. eigenvalues -- -0.31011 -0.29982 -0.29149 -0.27196 Alpha virt. eigenvalues -- -0.00671 0.00752 0.01403 0.01942 0.03033 Alpha virt. eigenvalues -- 0.03370 0.03815 0.03968 0.04774 0.05930 Alpha virt. eigenvalues -- 0.06265 0.06470 0.07046 0.07529 0.07610 Alpha virt. eigenvalues -- 0.08600 0.09038 0.10069 0.10316 0.10604 Alpha virt. eigenvalues -- 0.11009 0.11635 0.12380 0.13068 0.13718 Alpha virt. eigenvalues -- 0.14085 0.14403 0.14916 0.15479 0.15951 Alpha virt. eigenvalues -- 0.16639 0.16886 0.17262 0.17403 0.18013 Alpha virt. eigenvalues -- 0.18495 0.18834 0.19061 0.19643 0.20220 Alpha virt. eigenvalues -- 0.20840 0.21028 0.21115 0.21540 0.22169 Alpha virt. eigenvalues -- 0.22522 0.22633 0.23702 0.24034 0.24216 Alpha virt. eigenvalues -- 0.24709 0.24909 0.25291 0.26111 0.26416 Alpha virt. eigenvalues -- 0.27264 0.27359 0.27730 0.27953 0.29052 Alpha virt. eigenvalues -- 0.29132 0.29817 0.30406 0.30995 0.31618 Alpha virt. eigenvalues -- 0.32406 0.32854 0.33266 0.34209 0.34913 Alpha virt. eigenvalues -- 0.35770 0.36366 0.36856 0.39201 0.41508 Alpha virt. eigenvalues -- 0.42038 0.43893 0.44112 0.44966 0.46214 Alpha virt. eigenvalues -- 0.46281 0.48280 0.49165 0.50462 0.51021 Alpha virt. eigenvalues -- 0.51716 0.52356 0.52467 0.54089 0.54532 Alpha virt. eigenvalues -- 0.54631 0.55707 0.56688 0.57854 0.58576 Alpha virt. eigenvalues -- 0.59569 0.60327 0.61769 0.62241 0.62560 Alpha virt. eigenvalues -- 0.62952 0.63483 0.64272 0.65156 0.65768 Alpha virt. eigenvalues -- 0.65878 0.66545 0.66988 0.67573 0.67862 Alpha virt. eigenvalues -- 0.68914 0.69843 0.70860 0.71032 0.72693 Alpha virt. eigenvalues -- 0.73205 0.74325 0.74514 0.75423 0.75779 Alpha virt. eigenvalues -- 0.76425 0.76607 0.77659 0.77749 0.79476 Alpha virt. eigenvalues -- 0.81063 0.82487 0.84321 0.85144 0.87660 Alpha virt. eigenvalues -- 0.88270 0.89029 0.90179 0.91729 0.92774 Alpha virt. eigenvalues -- 0.94793 0.95192 0.99584 0.99603 1.02228 Alpha virt. eigenvalues -- 1.02713 1.05203 1.05899 1.06725 1.07895 Alpha virt. eigenvalues -- 1.09075 1.10744 1.11289 1.13541 1.15207 Alpha virt. eigenvalues -- 1.15338 1.17088 1.18625 1.18974 1.19778 Alpha virt. eigenvalues -- 1.21059 1.22357 1.23898 1.24141 1.25322 Alpha virt. eigenvalues -- 1.26069 1.26665 1.27482 1.29567 1.30376 Alpha virt. eigenvalues -- 1.32338 1.32973 1.33904 1.35605 1.36946 Alpha virt. eigenvalues -- 1.37546 1.39001 1.39540 1.40575 1.41380 Alpha virt. eigenvalues -- 1.41891 1.42596 1.43508 1.44708 1.47023 Alpha virt. eigenvalues -- 1.48054 1.49623 1.50789 1.51646 1.53025 Alpha virt. eigenvalues -- 1.55505 1.55901 1.57867 1.59196 1.61881 Alpha virt. eigenvalues -- 1.64474 1.67155 1.71053 1.74922 1.76594 Alpha virt. eigenvalues -- 1.80096 1.80370 1.81835 1.83125 1.84137 Alpha virt. eigenvalues -- 1.85715 1.86945 1.88513 1.90874 1.91325 Alpha virt. eigenvalues -- 1.91408 1.93126 1.96690 2.00155 2.01026 Alpha virt. eigenvalues -- 2.02141 2.06258 2.08054 2.09094 2.10399 Alpha virt. eigenvalues -- 2.11567 2.13975 2.15844 2.17847 2.22209 Alpha virt. eigenvalues -- 2.22876 2.23738 2.25026 2.25424 2.26217 Alpha virt. eigenvalues -- 2.27676 2.29775 2.30891 2.32331 2.32508 Alpha virt. eigenvalues -- 2.34708 2.35616 2.36290 2.36813 2.37517 Alpha virt. eigenvalues -- 2.39649 2.40529 2.41110 2.41762 2.42280 Alpha virt. eigenvalues -- 2.43692 2.43842 2.46921 2.49134 2.50021 Alpha virt. eigenvalues -- 2.50693 2.52171 2.53441 2.54887 2.60624 Alpha virt. eigenvalues -- 2.62140 2.64329 2.65948 2.67577 2.70616 Alpha virt. eigenvalues -- 2.71614 2.73982 2.76087 2.77008 2.79022 Alpha virt. eigenvalues -- 2.80129 2.81485 2.83084 2.84269 2.86121 Alpha virt. eigenvalues -- 2.88333 2.90073 2.92317 2.93438 2.96803 Alpha virt. eigenvalues -- 2.97387 2.97671 2.99379 3.03486 3.06235 Alpha virt. eigenvalues -- 3.06749 3.08213 3.15282 3.19783 3.20248 Alpha virt. eigenvalues -- 3.23262 3.25859 3.27278 3.28642 3.30715 Alpha virt. eigenvalues -- 3.33708 3.34504 3.34785 3.35647 3.37480 Alpha virt. eigenvalues -- 3.38674 3.40121 3.40983 3.45519 3.48631 Alpha virt. eigenvalues -- 3.49875 3.50915 3.51844 3.55557 3.56606 Alpha virt. eigenvalues -- 3.57654 3.58289 3.59852 3.61206 3.63236 Alpha virt. eigenvalues -- 3.63587 3.64964 3.66177 3.66635 3.67539 Alpha virt. eigenvalues -- 3.67966 3.68473 3.69242 3.71063 3.74985 Alpha virt. eigenvalues -- 3.75306 3.76115 3.78259 3.78904 3.80620 Alpha virt. eigenvalues -- 3.82311 3.83146 3.83748 3.86910 3.88364 Alpha virt. eigenvalues -- 3.90432 3.96298 3.98554 3.98939 4.01392 Alpha virt. eigenvalues -- 4.04807 4.05938 4.12510 4.17547 4.22315 Alpha virt. eigenvalues -- 4.23108 4.24198 4.24238 4.25505 4.27939 Alpha virt. eigenvalues -- 4.29341 4.30001 4.35662 4.36982 4.38436 Alpha virt. eigenvalues -- 4.41628 4.43035 4.46464 4.52008 4.52366 Alpha virt. eigenvalues -- 4.54005 4.55200 4.60212 4.61448 5.14088 Alpha virt. eigenvalues -- 5.44804 5.81877 6.91878 7.03115 7.08212 Alpha virt. eigenvalues -- 7.20867 7.36879 23.77073 23.87399 23.95321 Alpha virt. eigenvalues -- 24.00426 24.01160 24.01490 24.07562 24.08610 Alpha virt. eigenvalues -- 24.09615 24.14479 50.01688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.787381 0.090779 -0.046870 -0.235263 0.126332 0.129579 2 C 0.090779 5.026911 -0.065679 0.108975 -0.059913 0.036270 3 C -0.046870 -0.065679 6.177961 -0.090196 -0.093823 -0.019909 4 C -0.235263 0.108975 -0.090196 6.707865 -0.912444 -0.133981 5 C 0.126332 -0.059913 -0.093823 -0.912444 6.673980 -0.001737 6 C 0.129579 0.036270 -0.019909 -0.133981 -0.001737 5.619571 7 H -0.011200 0.009278 -0.006149 0.025693 -0.064768 0.401897 8 H -0.042169 0.005153 0.017044 -0.030951 0.020115 0.403028 9 H -0.004991 0.008109 0.008152 -0.068443 0.506868 -0.096356 10 C -0.102852 0.148606 -0.259769 0.332476 -0.606331 0.236257 11 C -0.020859 -0.004949 0.058335 0.002117 0.120201 -0.134469 12 H -0.001423 0.000689 0.004066 0.008224 -0.042012 0.001316 13 H -0.000411 -0.000270 -0.002129 -0.013192 0.016707 -0.003508 14 H 0.000526 -0.000150 0.000845 0.005100 0.014201 0.004049 15 C 0.020048 0.012027 -0.041321 -0.137619 0.127560 -0.029584 16 H -0.002061 -0.000373 -0.000060 -0.003048 0.017993 -0.015351 17 H 0.003077 0.000675 -0.001896 0.000232 -0.042326 0.008393 18 H 0.001023 -0.000232 0.000539 0.004175 0.015372 0.005006 19 C 0.014693 -0.030817 0.025514 -0.060246 0.079236 -0.035882 20 H 0.000035 0.001390 -0.000272 0.006666 -0.016664 -0.009285 21 H 0.000434 -0.000559 0.000612 0.001652 0.040100 0.001698 22 H 0.002526 0.000342 0.000578 -0.010233 -0.018660 0.010157 23 H 0.019018 -0.016251 -0.022933 0.414954 0.001471 -0.028696 24 H -0.006498 0.015475 -0.025094 0.396533 -0.040351 0.014554 25 H 0.007624 -0.066242 0.513774 -0.155035 0.023129 0.020090 26 H 0.018280 -0.017897 0.386036 -0.052640 0.019995 -0.006897 27 O -0.072266 0.224054 -0.018318 0.133221 -0.110889 -0.038422 28 H -0.014501 0.043754 0.011961 -0.034994 -0.003163 0.012144 29 H -0.055566 0.389600 -0.004930 0.049887 -0.040124 0.015210 30 H 0.464799 -0.041208 0.000161 0.010210 0.026567 -0.126153 31 H 0.405382 -0.043690 0.021572 -0.000400 0.008186 -0.042183 7 8 9 10 11 12 1 C -0.011200 -0.042169 -0.004991 -0.102852 -0.020859 -0.001423 2 C 0.009278 0.005153 0.008109 0.148606 -0.004949 0.000689 3 C -0.006149 0.017044 0.008152 -0.259769 0.058335 0.004066 4 C 0.025693 -0.030951 -0.068443 0.332476 0.002117 0.008224 5 C -0.064768 0.020115 0.506868 -0.606331 0.120201 -0.042012 6 C 0.401897 0.403028 -0.096356 0.236257 -0.134469 0.001316 7 H 0.618846 -0.041139 -0.006975 0.014146 -0.000541 0.000018 8 H -0.041139 0.567643 0.008077 -0.036711 -0.001091 0.000028 9 H -0.006975 0.008077 0.649227 -0.069893 -0.001875 0.000034 10 C 0.014146 -0.036711 -0.069893 5.712159 -0.043018 -0.011346 11 C -0.000541 -0.001091 -0.001875 -0.043018 5.578964 0.417120 12 H 0.000018 0.000028 0.000034 -0.011346 0.417120 0.571114 13 H 0.000023 0.000036 0.003060 -0.037701 0.407049 -0.032001 14 H -0.000045 -0.000003 -0.000121 -0.017202 0.404321 -0.030649 15 C -0.014532 0.008861 -0.007334 0.036971 -0.081494 0.019651 16 H 0.000186 0.000110 0.003023 -0.035610 -0.015542 -0.000090 17 H -0.001582 -0.000318 -0.000032 -0.010868 0.019645 -0.000499 18 H 0.000201 -0.000129 -0.000124 -0.018316 -0.023837 0.000241 19 C -0.005360 -0.002261 0.007512 0.170343 -0.125682 -0.022425 20 H 0.000080 0.000195 -0.000256 -0.006811 -0.007452 0.001945 21 H -0.000148 -0.000015 -0.000221 -0.040630 -0.020161 0.000028 22 H -0.000852 -0.000524 -0.000178 -0.010057 0.017895 0.000082 23 H -0.000102 0.001008 0.008601 -0.035842 0.009157 -0.000187 24 H -0.000488 -0.000106 -0.008079 0.019823 -0.016936 -0.001625 25 H -0.000056 -0.000442 0.001916 -0.009034 0.000337 0.000019 26 H 0.000136 -0.000068 -0.000091 -0.001137 -0.000394 0.000030 27 O -0.000262 0.001822 -0.000306 0.002094 0.002303 0.000003 28 H 0.000088 -0.000475 0.000068 -0.000105 0.000508 -0.000002 29 H -0.000244 -0.000232 -0.000262 0.000611 0.000161 0.000000 30 H -0.008081 0.008030 0.001682 -0.004511 0.000997 0.000002 31 H -0.005606 -0.005153 0.000082 -0.001851 -0.000114 -0.000001 13 14 15 16 17 18 1 C -0.000411 0.000526 0.020048 -0.002061 0.003077 0.001023 2 C -0.000270 -0.000150 0.012027 -0.000373 0.000675 -0.000232 3 C -0.002129 0.000845 -0.041321 -0.000060 -0.001896 0.000539 4 C -0.013192 0.005100 -0.137619 -0.003048 0.000232 0.004175 5 C 0.016707 0.014201 0.127560 0.017993 -0.042326 0.015372 6 C -0.003508 0.004049 -0.029584 -0.015351 0.008393 0.005006 7 H 0.000023 -0.000045 -0.014532 0.000186 -0.001582 0.000201 8 H 0.000036 -0.000003 0.008861 0.000110 -0.000318 -0.000129 9 H 0.003060 -0.000121 -0.007334 0.003023 -0.000032 -0.000124 10 C -0.037701 -0.017202 0.036971 -0.035610 -0.010868 -0.018316 11 C 0.407049 0.404321 -0.081494 -0.015542 0.019645 -0.023837 12 H -0.032001 -0.030649 0.019651 -0.000090 -0.000499 0.000241 13 H 0.563343 -0.030161 -0.015210 0.001225 -0.000085 0.000018 14 H -0.030161 0.562421 -0.024173 0.000024 0.000233 0.002888 15 C -0.015210 -0.024173 5.578762 0.404555 0.420529 0.404818 16 H 0.001225 0.000024 0.404555 0.563275 -0.031733 -0.030275 17 H -0.000085 0.000233 0.420529 -0.031733 0.567877 -0.030548 18 H 0.000018 0.002888 0.404818 -0.030275 -0.030548 0.563043 19 C 0.025095 -0.013559 -0.128138 0.025846 -0.022728 -0.014934 20 H -0.000142 0.000209 0.018864 -0.000483 0.000083 0.000036 21 H -0.000021 0.002256 -0.019790 -0.000013 0.000006 0.002252 22 H -0.000474 0.000030 -0.007966 -0.000146 0.001965 0.000221 23 H 0.000112 -0.000130 -0.000657 0.000038 0.000029 -0.000004 24 H 0.000196 0.000166 -0.001719 0.000014 0.000022 -0.000044 25 H 0.000035 -0.000008 0.000692 0.000012 0.000004 0.000000 26 H 0.000013 -0.000002 -0.000277 0.000000 0.000000 -0.000001 27 O 0.000001 -0.000001 -0.000809 0.000000 0.000011 -0.000001 28 H 0.000000 0.000000 -0.000333 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000015 -0.000001 0.000000 0.000000 30 H 0.000013 0.000000 -0.000734 0.000042 0.000029 -0.000008 31 H 0.000001 -0.000001 -0.000009 0.000011 0.000034 -0.000002 19 20 21 22 23 24 1 C 0.014693 0.000035 0.000434 0.002526 0.019018 -0.006498 2 C -0.030817 0.001390 -0.000559 0.000342 -0.016251 0.015475 3 C 0.025514 -0.000272 0.000612 0.000578 -0.022933 -0.025094 4 C -0.060246 0.006666 0.001652 -0.010233 0.414954 0.396533 5 C 0.079236 -0.016664 0.040100 -0.018660 0.001471 -0.040351 6 C -0.035882 -0.009285 0.001698 0.010157 -0.028696 0.014554 7 H -0.005360 0.000080 -0.000148 -0.000852 -0.000102 -0.000488 8 H -0.002261 0.000195 -0.000015 -0.000524 0.001008 -0.000106 9 H 0.007512 -0.000256 -0.000221 -0.000178 0.008601 -0.008079 10 C 0.170343 -0.006811 -0.040630 -0.010057 -0.035842 0.019823 11 C -0.125682 -0.007452 -0.020161 0.017895 0.009157 -0.016936 12 H -0.022425 0.001945 0.000028 0.000082 -0.000187 -0.001625 13 H 0.025095 -0.000142 -0.000021 -0.000474 0.000112 0.000196 14 H -0.013559 0.000209 0.002256 0.000030 -0.000130 0.000166 15 C -0.128138 0.018864 -0.019790 -0.007966 -0.000657 -0.001719 16 H 0.025846 -0.000483 -0.000013 -0.000146 0.000038 0.000014 17 H -0.022728 0.000083 0.000006 0.001965 0.000029 0.000022 18 H -0.014934 0.000036 0.002252 0.000221 -0.000004 -0.000044 19 C 5.409803 0.391215 0.413511 0.394786 -0.004206 -0.002772 20 H 0.391215 0.566151 -0.031045 -0.030879 -0.000708 -0.000747 21 H 0.413511 -0.031045 0.562385 -0.030633 0.000007 -0.000161 22 H 0.394786 -0.030879 -0.030633 0.560081 0.000398 0.000065 23 H -0.004206 -0.000708 0.000007 0.000398 0.583050 -0.043084 24 H -0.002772 -0.000747 -0.000161 0.000065 -0.043084 0.617324 25 H 0.000139 -0.000007 0.000002 0.000005 0.008317 -0.007480 26 H 0.000345 0.000033 -0.000003 -0.000003 -0.005898 -0.006253 27 O 0.000713 -0.000229 0.000004 -0.000108 -0.002197 -0.001212 28 H -0.000534 0.000011 0.000000 -0.000005 0.001233 -0.000216 29 H 0.000313 -0.000002 0.000000 -0.000002 -0.000336 -0.000402 30 H 0.000354 0.000004 0.000002 -0.000005 -0.000405 -0.000039 31 H 0.000265 -0.000003 -0.000003 0.000007 -0.000035 0.000135 25 26 27 28 29 30 1 C 0.007624 0.018280 -0.072266 -0.014501 -0.055566 0.464799 2 C -0.066242 -0.017897 0.224054 0.043754 0.389600 -0.041208 3 C 0.513774 0.386036 -0.018318 0.011961 -0.004930 0.000161 4 C -0.155035 -0.052640 0.133221 -0.034994 0.049887 0.010210 5 C 0.023129 0.019995 -0.110889 -0.003163 -0.040124 0.026567 6 C 0.020090 -0.006897 -0.038422 0.012144 0.015210 -0.126153 7 H -0.000056 0.000136 -0.000262 0.000088 -0.000244 -0.008081 8 H -0.000442 -0.000068 0.001822 -0.000475 -0.000232 0.008030 9 H 0.001916 -0.000091 -0.000306 0.000068 -0.000262 0.001682 10 C -0.009034 -0.001137 0.002094 -0.000105 0.000611 -0.004511 11 C 0.000337 -0.000394 0.002303 0.000508 0.000161 0.000997 12 H 0.000019 0.000030 0.000003 -0.000002 0.000000 0.000002 13 H 0.000035 0.000013 0.000001 0.000000 0.000000 0.000013 14 H -0.000008 -0.000002 -0.000001 0.000000 0.000000 0.000000 15 C 0.000692 -0.000277 -0.000809 -0.000333 -0.000015 -0.000734 16 H 0.000012 0.000000 0.000000 0.000000 -0.000001 0.000042 17 H 0.000004 0.000000 0.000011 0.000000 0.000000 0.000029 18 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 -0.000008 19 C 0.000139 0.000345 0.000713 -0.000534 0.000313 0.000354 20 H -0.000007 0.000033 -0.000229 0.000011 -0.000002 0.000004 21 H 0.000002 -0.000003 0.000004 0.000000 0.000000 0.000002 22 H 0.000005 -0.000003 -0.000108 -0.000005 -0.000002 -0.000005 23 H 0.008317 -0.005898 -0.002197 0.001233 -0.000336 -0.000405 24 H -0.007480 -0.006253 -0.001212 -0.000216 -0.000402 -0.000039 25 H 0.587597 -0.037299 0.006370 0.000165 -0.007266 -0.003063 26 H -0.037299 0.616768 -0.013124 0.003523 -0.009460 -0.000123 27 O 0.006370 -0.013124 8.124232 0.240698 -0.050433 0.007003 28 H 0.000165 0.003523 0.240698 0.497797 -0.008313 -0.000671 29 H -0.007266 -0.009460 -0.050433 -0.008313 0.658581 -0.007128 30 H -0.003063 -0.000123 0.007003 -0.000671 -0.007128 0.596400 31 H 0.000008 -0.000466 -0.003308 0.000283 -0.005959 -0.036266 31 1 C 0.405382 2 C -0.043690 3 C 0.021572 4 C -0.000400 5 C 0.008186 6 C -0.042183 7 H -0.005606 8 H -0.005153 9 H 0.000082 10 C -0.001851 11 C -0.000114 12 H -0.000001 13 H 0.000001 14 H -0.000001 15 C -0.000009 16 H 0.000011 17 H 0.000034 18 H -0.000002 19 C 0.000265 20 H -0.000003 21 H -0.000003 22 H 0.000007 23 H -0.000035 24 H 0.000135 25 H 0.000008 26 H -0.000466 27 O -0.003308 28 H 0.000283 29 H -0.005959 30 H -0.036266 31 H 0.587441 Mulliken charges: 1 1 C -0.474606 2 C 0.226141 3 C -0.527804 4 C -0.269297 5 C 0.215192 6 C -0.196808 7 H 0.097540 8 H 0.120638 9 H 0.059125 10 C 0.686109 11 C -0.540695 12 H 0.117651 13 H 0.118376 14 H 0.118935 15 C -0.541623 16 H 0.118431 17 H 0.119770 18 H 0.118619 19 C -0.490138 20 H 0.118066 21 H 0.118451 22 H 0.121587 23 H 0.114283 24 H 0.098998 25 H 0.115696 26 H 0.106873 27 O -0.430642 28 H 0.251078 29 H 0.076310 30 H 0.112101 31 H 0.121645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240860 2 C 0.302451 3 C -0.305235 4 C -0.056016 5 C 0.274317 6 C 0.021369 10 C 0.686109 11 C -0.185734 15 C -0.184804 19 C -0.132034 27 O -0.179564 APT charges: 1 1 C 0.087015 2 C 0.472981 3 C 0.073112 4 C 0.043421 5 C 0.087418 6 C 0.045030 7 H -0.031801 8 H -0.012093 9 H -0.068172 10 C 0.126159 11 C 0.025666 12 H -0.015451 13 H -0.022221 14 H -0.030750 15 C 0.025534 16 H -0.022108 17 H -0.013792 18 H -0.030912 19 C 0.018708 20 H -0.015384 21 H -0.026629 22 H -0.012860 23 H -0.017390 24 H -0.031623 25 H -0.038119 26 H -0.069088 27 O -0.602771 28 H 0.234081 29 H -0.100957 30 H -0.033784 31 H -0.043219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010012 2 C 0.372025 3 C -0.034096 4 C -0.005593 5 C 0.019246 6 C 0.001136 10 C 0.126159 11 C -0.042756 15 C -0.041278 19 C -0.036165 27 O -0.368691 Electronic spatial extent (au): = 2119.7711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3093 Y= -1.1188 Z= -0.9302 Tot= 1.4875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4668 YY= -72.0334 ZZ= -73.7579 XY= 4.4331 XZ= 1.8294 YZ= -2.0778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9525 YY= 0.3860 ZZ= -1.3385 XY= 4.4331 XZ= 1.8294 YZ= -2.0778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3697 YYY= 0.1397 ZZZ= 0.9593 XYY= -10.6952 XXY= -15.9514 XXZ= 1.5276 XZZ= -5.5891 YZZ= -3.0687 YYZ= 4.3166 XYZ= 7.5025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.8397 YYYY= -579.2091 ZZZZ= -398.0863 XXXY= 58.3526 XXXZ= -10.9939 YYYX= 2.1577 YYYZ= -1.7335 ZZZX= -19.4772 ZZZY= -5.4536 XXYY= -421.5675 XXZZ= -394.9349 YYZZ= -163.2930 XXYZ= -26.4966 YYXZ= -8.6233 ZZXY= 11.6246 N-N= 6.954234419320D+02 E-N=-2.479182371660D+03 KE= 4.662912668842D+02 Exact polarizability: 137.293 0.706 117.520 1.054 -0.450 111.279 Approx polarizability: 170.144 1.205 168.406 -0.062 -0.567 171.340 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 --- -26.3425 -7.6120 -3.0733 0.0006 0.0009 0.0010 Low frequencies --- 45.2405 81.4601 177.3359 Diagonal vibrational polarizability: 47.7401980 9.5288650 8.5270393 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 -- 44.8594 81.4381 177.3111 Red. masses -- 2.5611 3.8534 2.5235 Frc consts -- 0.0030 0.0151 0.0467 IR Inten -- 0.2098 0.8812 0.4618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.10 0.05 0.01 0.05 -0.07 0.02 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.04 0.00 3 6 0.00 -0.04 0.10 0.05 -0.01 0.05 0.07 0.02 -0.02 4 6 0.00 0.01 0.10 0.00 0.02 0.16 0.00 0.13 0.13 5 6 0.00 -0.03 0.00 0.00 0.00 0.11 0.00 0.07 0.00 6 6 0.00 0.01 -0.10 0.00 -0.02 0.16 0.01 0.13 -0.12 7 1 0.00 -0.02 -0.18 0.02 0.00 0.25 -0.05 0.09 -0.33 8 1 0.01 0.11 -0.10 -0.06 -0.10 0.16 0.13 0.30 -0.12 9 1 0.00 -0.11 0.00 -0.07 0.00 0.11 0.00 -0.03 0.00 10 6 0.00 -0.01 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 11 6 0.05 0.08 -0.13 -0.01 0.00 -0.09 -0.10 -0.05 -0.03 12 1 0.03 0.01 -0.30 0.03 0.00 -0.06 -0.10 -0.02 0.02 13 1 0.11 0.24 -0.15 -0.11 0.01 -0.08 -0.19 -0.06 -0.02 14 1 0.03 0.05 -0.06 0.01 0.00 -0.19 -0.08 -0.09 -0.12 15 6 -0.05 0.07 0.14 -0.01 0.00 -0.09 0.10 -0.05 0.03 16 1 -0.11 0.23 0.15 -0.12 0.00 -0.08 0.20 -0.07 0.02 17 1 -0.03 0.00 0.29 0.03 0.00 -0.05 0.10 -0.02 -0.02 18 1 -0.03 0.05 0.07 0.01 0.00 -0.20 0.08 -0.09 0.13 19 6 0.00 -0.17 0.00 0.18 0.00 -0.03 0.00 -0.04 0.00 20 1 0.14 -0.28 -0.10 0.22 0.00 0.01 -0.11 0.01 -0.02 21 1 0.00 -0.04 0.00 0.21 0.00 -0.12 0.00 -0.17 0.00 22 1 -0.14 -0.29 0.09 0.22 0.00 0.01 0.10 0.01 0.02 23 1 -0.01 0.10 0.10 -0.06 0.09 0.16 -0.13 0.31 0.13 24 1 0.00 -0.02 0.18 0.02 -0.01 0.25 0.05 0.08 0.33 25 1 -0.01 -0.14 0.11 0.15 -0.07 0.06 0.18 0.06 -0.01 26 1 -0.01 -0.01 0.18 0.02 0.01 0.05 0.09 -0.02 -0.09 27 8 0.00 0.11 0.00 -0.26 0.00 -0.15 -0.01 -0.14 0.00 28 1 0.00 0.13 0.06 -0.28 -0.01 -0.23 0.06 -0.20 -0.05 29 1 0.00 -0.05 0.00 0.10 0.00 -0.26 0.00 -0.06 0.00 30 1 0.01 -0.13 -0.11 0.15 0.07 0.06 -0.18 0.06 0.02 31 1 0.00 -0.01 -0.18 0.02 -0.01 0.05 -0.09 -0.03 0.10 4 5 6 A A A Frequencies -- 193.0442 197.1867 242.5748 Red. masses -- 3.2277 1.3974 1.5031 Frc consts -- 0.0709 0.0320 0.0521 IR Inten -- 1.8488 0.4709 2.5464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.10 0.01 0.04 0.05 0.02 0.02 0.03 2 6 -0.05 0.00 0.07 0.00 0.03 0.00 0.00 0.03 0.00 3 6 -0.03 0.00 0.10 -0.01 0.04 -0.05 -0.02 0.02 -0.04 4 6 0.06 0.01 -0.09 -0.05 0.00 0.05 -0.06 -0.03 0.05 5 6 0.06 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.08 0.00 6 6 0.05 -0.01 -0.08 0.05 0.00 -0.05 0.05 -0.03 -0.05 7 1 0.00 -0.01 -0.15 0.06 -0.04 -0.13 0.07 -0.07 -0.14 8 1 0.19 0.01 -0.07 0.12 0.07 -0.05 0.13 0.04 -0.05 9 1 0.07 0.00 -0.13 0.00 -0.10 0.00 0.00 -0.14 0.00 10 6 0.05 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.02 0.00 11 6 0.12 0.01 0.02 0.06 0.00 0.05 0.09 0.04 0.00 12 1 0.03 -0.01 -0.09 -0.09 -0.02 -0.13 0.21 0.01 0.06 13 1 0.33 0.06 0.00 0.30 0.10 0.02 0.03 -0.02 0.01 14 1 0.08 -0.02 0.23 0.01 -0.08 0.29 0.10 0.16 -0.07 15 6 0.12 -0.01 0.03 -0.05 0.00 -0.05 -0.09 0.04 0.00 16 1 0.35 -0.07 0.00 -0.30 0.11 -0.01 -0.01 -0.03 -0.01 17 1 0.02 0.01 -0.10 0.09 -0.03 0.13 -0.22 0.02 -0.08 18 1 0.08 0.02 0.25 0.00 -0.08 -0.30 -0.10 0.16 0.09 19 6 -0.08 0.00 -0.04 0.00 0.02 0.00 0.00 -0.01 0.00 20 1 -0.11 0.00 -0.07 0.28 -0.13 -0.01 -0.37 0.20 0.03 21 1 -0.10 0.00 0.04 0.00 0.36 0.01 0.00 -0.44 -0.01 22 1 -0.11 0.00 -0.08 -0.29 -0.13 0.00 0.37 0.21 -0.03 23 1 0.20 -0.02 -0.08 -0.11 0.07 0.05 -0.14 0.05 0.05 24 1 0.01 0.01 -0.17 -0.06 -0.04 0.13 -0.07 -0.07 0.15 25 1 -0.16 -0.07 0.10 0.07 0.11 -0.05 0.04 0.08 -0.04 26 1 0.03 0.01 0.22 -0.04 0.03 -0.14 -0.07 0.03 -0.11 27 8 -0.25 0.01 0.03 0.00 -0.06 0.00 0.01 -0.02 0.01 28 1 -0.22 -0.03 -0.02 0.00 -0.08 -0.05 -0.13 0.05 -0.05 29 1 0.01 0.00 -0.04 0.00 0.06 0.00 0.00 0.07 0.01 30 1 -0.16 0.07 0.10 -0.07 0.11 0.05 -0.04 0.08 0.03 31 1 0.03 -0.01 0.22 0.04 0.02 0.14 0.07 0.02 0.11 7 8 9 A A A Frequencies -- 255.4958 261.7616 267.1141 Red. masses -- 1.0564 1.2849 1.0742 Frc consts -- 0.0406 0.0519 0.0452 IR Inten -- 0.1054 9.8990 112.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 2 6 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.01 0.02 3 6 0.00 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 4 6 0.01 0.00 -0.02 0.02 -0.02 -0.06 0.00 0.01 -0.02 5 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 -0.01 6 6 -0.01 0.00 0.00 0.02 0.01 -0.07 0.00 0.01 -0.01 7 1 0.00 0.01 0.02 0.02 -0.01 -0.15 -0.01 0.01 -0.03 8 1 -0.01 -0.01 0.00 0.08 0.08 -0.06 0.02 0.03 -0.01 9 1 0.01 0.02 0.00 0.07 -0.01 -0.02 0.02 0.02 0.00 10 6 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.00 11 6 -0.03 0.00 0.00 -0.01 -0.03 0.04 -0.01 -0.01 0.01 12 1 -0.23 -0.02 -0.22 0.21 0.02 0.36 0.03 0.01 0.08 13 1 0.20 0.16 -0.03 -0.35 -0.28 0.08 -0.09 -0.06 0.01 14 1 -0.07 -0.17 0.24 0.05 0.13 -0.30 0.00 0.02 -0.07 15 6 0.03 0.00 0.01 -0.03 0.03 0.04 0.01 0.00 0.01 16 1 -0.26 0.21 0.05 -0.31 0.24 0.08 -0.04 0.05 0.02 17 1 0.27 -0.03 0.28 0.14 -0.03 0.30 0.05 0.00 0.06 18 1 0.08 -0.18 -0.29 0.02 -0.07 -0.25 0.02 -0.03 -0.04 19 6 0.00 0.03 0.00 0.05 -0.01 0.02 0.01 0.00 0.00 20 1 -0.28 0.20 0.05 0.08 -0.01 0.03 0.07 -0.03 0.00 21 1 0.00 -0.29 0.00 0.07 0.00 -0.02 0.02 0.07 0.00 22 1 0.29 0.20 -0.04 0.07 -0.01 0.04 -0.04 -0.03 0.01 23 1 0.03 -0.02 -0.02 0.08 -0.09 -0.06 -0.01 0.01 -0.02 24 1 0.01 0.01 -0.04 0.01 0.01 -0.14 0.01 0.01 -0.02 25 1 -0.03 -0.04 0.01 -0.05 0.01 0.00 -0.01 0.01 -0.02 26 1 0.01 -0.01 0.04 0.00 0.00 0.02 0.02 -0.01 -0.01 27 8 0.00 0.00 0.00 -0.06 0.01 0.00 0.03 -0.03 0.03 28 1 -0.04 0.02 0.00 0.16 -0.12 0.04 -0.84 0.44 -0.18 29 1 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 30 1 0.01 -0.04 -0.01 -0.07 0.02 0.01 0.01 -0.05 -0.01 31 1 -0.01 -0.01 -0.04 0.01 0.00 0.04 0.00 -0.01 -0.03 10 11 12 A A A Frequencies -- 280.8312 335.7668 346.2301 Red. masses -- 2.5045 2.3275 1.9940 Frc consts -- 0.1164 0.1546 0.1408 IR Inten -- 0.0237 0.2043 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.06 -0.05 0.00 -0.02 -0.05 -0.03 -0.04 2 6 -0.10 0.00 0.02 0.00 -0.02 0.00 -0.08 0.00 0.01 3 6 -0.08 0.04 -0.06 0.05 0.01 0.02 -0.05 0.03 -0.05 4 6 -0.06 0.00 -0.06 0.05 0.08 -0.02 -0.07 0.04 0.06 5 6 0.00 0.00 0.03 0.00 0.09 0.00 0.00 0.00 0.00 6 6 -0.07 0.00 -0.06 -0.06 0.08 0.03 -0.07 -0.05 0.05 7 1 -0.09 0.00 -0.12 -0.10 0.12 0.06 -0.07 0.01 0.21 8 1 -0.07 0.08 -0.06 -0.09 0.05 0.03 -0.17 -0.18 0.05 9 1 0.08 0.00 0.04 0.00 0.13 0.00 -0.04 0.00 0.00 10 6 0.04 0.00 0.06 0.00 0.00 0.00 0.05 0.00 -0.03 11 6 0.04 0.01 0.03 0.09 -0.01 0.13 0.14 0.03 -0.01 12 1 -0.10 -0.01 -0.12 0.11 0.00 0.18 0.36 0.01 0.15 13 1 0.21 0.13 0.01 0.24 -0.13 0.12 0.00 -0.11 0.01 14 1 0.00 -0.09 0.21 0.06 0.08 0.27 0.17 0.23 -0.17 15 6 0.04 -0.01 0.03 -0.08 -0.01 -0.13 0.15 -0.03 0.00 16 1 0.20 -0.12 0.01 -0.23 -0.13 -0.12 0.02 0.11 0.02 17 1 -0.09 0.01 -0.11 -0.08 0.01 -0.18 0.36 -0.02 0.16 18 1 0.01 0.08 0.20 -0.05 0.07 -0.27 0.17 -0.23 -0.15 19 6 0.26 0.00 0.05 0.00 -0.19 0.00 -0.05 0.01 -0.03 20 1 0.35 -0.01 0.13 -0.10 -0.23 -0.18 -0.09 0.01 -0.07 21 1 0.32 0.01 -0.14 -0.01 -0.38 0.00 -0.07 0.01 0.06 22 1 0.34 0.00 0.13 0.09 -0.23 0.17 -0.09 0.01 -0.09 23 1 -0.07 -0.08 -0.06 0.07 0.06 -0.02 -0.18 0.17 0.05 24 1 -0.09 0.00 -0.12 0.10 0.12 -0.04 -0.08 -0.02 0.21 25 1 -0.09 0.13 -0.07 0.02 -0.01 0.02 0.01 0.12 -0.05 26 1 -0.06 -0.01 -0.14 0.10 -0.01 0.05 -0.04 -0.01 -0.14 27 8 -0.02 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.03 28 1 0.03 -0.02 0.07 -0.04 0.04 0.01 0.07 -0.02 0.07 29 1 -0.13 0.00 0.07 -0.01 -0.07 0.01 -0.11 0.00 0.06 30 1 -0.09 -0.12 -0.07 -0.01 -0.03 -0.02 0.02 -0.12 -0.05 31 1 -0.06 0.01 -0.13 -0.10 -0.01 -0.07 -0.03 0.01 -0.14 13 14 15 A A A Frequencies -- 383.1978 393.1214 401.9097 Red. masses -- 2.0608 2.3136 2.0517 Frc consts -- 0.1783 0.2107 0.1953 IR Inten -- 1.3900 3.6917 2.5090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 -0.14 0.01 0.06 -0.07 0.09 0.06 2 6 0.00 0.00 0.05 0.00 -0.06 0.00 0.01 -0.01 -0.09 3 6 0.04 0.04 -0.04 0.15 0.02 -0.07 -0.06 -0.09 0.05 4 6 0.03 -0.05 -0.02 0.08 -0.06 0.03 -0.03 -0.05 -0.02 5 6 0.02 0.00 0.09 0.00 -0.04 -0.01 -0.05 0.00 0.02 6 6 0.02 0.04 -0.03 -0.08 -0.07 -0.03 -0.03 0.04 -0.02 7 1 0.03 -0.02 -0.18 -0.09 -0.05 0.00 0.00 0.00 -0.10 8 1 0.04 0.21 -0.04 -0.06 -0.10 -0.02 0.03 0.12 -0.02 9 1 0.07 -0.01 0.09 -0.01 -0.09 -0.01 -0.03 0.00 0.03 10 6 0.00 0.00 0.10 0.00 0.00 -0.01 -0.03 0.00 0.05 11 6 0.00 0.09 -0.09 -0.02 -0.02 0.00 0.05 0.08 -0.02 12 1 0.11 -0.01 -0.22 -0.06 -0.01 -0.01 0.20 0.00 -0.05 13 1 -0.12 0.29 -0.09 0.01 -0.02 0.00 0.01 0.13 -0.02 14 1 0.03 0.12 -0.22 -0.02 -0.06 0.03 0.06 0.21 -0.07 15 6 0.00 -0.09 -0.09 0.01 0.00 0.02 0.06 -0.08 -0.02 16 1 -0.12 -0.29 -0.09 0.01 0.04 0.02 0.01 -0.13 -0.02 17 1 0.11 0.01 -0.22 0.01 -0.01 0.05 0.20 0.00 -0.05 18 1 0.03 -0.12 -0.22 0.01 -0.01 0.02 0.06 -0.21 -0.08 19 6 -0.06 0.00 0.12 0.00 0.00 -0.01 0.02 0.00 0.05 20 1 -0.11 0.00 0.08 0.00 0.01 -0.01 0.04 0.00 0.07 21 1 -0.09 0.00 0.22 0.00 -0.01 -0.02 0.03 0.00 0.01 22 1 -0.11 0.00 0.07 0.01 0.01 -0.02 0.04 0.00 0.07 23 1 0.05 -0.22 -0.03 0.04 -0.05 0.03 0.03 -0.12 -0.02 24 1 0.04 0.01 -0.17 0.09 -0.06 0.05 0.01 0.00 -0.09 25 1 0.08 0.23 -0.04 0.30 0.30 -0.08 -0.15 -0.36 0.06 26 1 0.04 -0.02 -0.22 0.14 -0.09 -0.38 -0.09 0.02 0.31 27 8 -0.07 0.01 0.04 0.00 0.17 -0.01 0.09 0.01 -0.08 28 1 -0.02 -0.02 0.04 -0.05 0.25 0.17 -0.02 0.08 -0.06 29 1 0.02 -0.02 0.03 0.00 -0.21 0.01 0.00 -0.01 -0.07 30 1 0.03 -0.19 -0.04 -0.28 0.28 0.08 -0.18 0.40 0.08 31 1 0.02 0.02 -0.16 -0.13 -0.10 0.36 -0.12 -0.06 0.36 16 17 18 A A A Frequencies -- 441.8214 478.0059 492.0438 Red. masses -- 2.6127 2.0929 3.2709 Frc consts -- 0.3005 0.2818 0.4666 IR Inten -- 0.0666 1.3848 3.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 -0.01 -0.03 0.02 -0.09 0.16 -0.14 2 6 0.00 0.01 0.00 -0.05 -0.01 -0.02 0.00 0.14 0.00 3 6 -0.04 -0.02 -0.02 -0.02 0.01 0.00 0.08 0.16 0.14 4 6 -0.04 -0.09 0.03 0.00 0.14 -0.04 0.11 -0.07 0.06 5 6 0.00 -0.06 0.00 0.10 0.01 -0.12 0.01 -0.07 -0.02 6 6 0.04 -0.09 -0.03 0.02 -0.12 -0.03 -0.11 -0.09 -0.07 7 1 0.09 -0.12 -0.05 -0.05 0.00 0.22 0.02 -0.07 0.23 8 1 0.08 -0.07 -0.03 -0.02 -0.39 -0.02 -0.31 -0.31 -0.07 9 1 0.00 -0.12 0.00 0.24 0.01 -0.11 0.02 -0.16 -0.02 10 6 0.00 0.17 0.00 0.05 0.00 0.09 0.00 0.00 0.01 11 6 -0.13 0.12 0.09 -0.04 0.01 -0.03 -0.01 0.00 0.00 12 1 -0.27 0.22 0.19 -0.07 -0.01 -0.11 -0.01 0.00 -0.01 13 1 -0.15 0.02 0.10 -0.17 0.14 -0.03 -0.02 0.02 0.00 14 1 -0.12 -0.03 0.09 -0.01 -0.09 -0.15 -0.01 -0.01 -0.02 15 6 0.13 0.12 -0.09 -0.04 -0.01 -0.03 0.00 -0.01 0.00 16 1 0.15 0.02 -0.10 -0.17 -0.14 -0.03 -0.01 -0.02 0.00 17 1 0.27 0.23 -0.19 -0.07 0.01 -0.11 0.02 0.00 0.00 18 1 0.12 -0.03 -0.09 -0.01 0.10 -0.15 0.01 -0.02 -0.01 19 6 0.00 -0.10 0.00 0.01 0.00 0.13 0.00 -0.01 0.01 20 1 -0.01 -0.23 -0.28 0.00 0.00 0.12 -0.01 -0.01 0.01 21 1 0.00 -0.21 0.00 0.00 0.00 0.15 0.01 -0.04 0.00 22 1 0.00 -0.23 0.27 0.00 0.00 0.12 0.03 0.00 0.03 23 1 -0.08 -0.07 0.02 -0.06 0.43 -0.03 0.29 -0.20 0.06 24 1 -0.09 -0.12 0.05 -0.04 0.01 0.25 -0.03 -0.07 -0.16 25 1 -0.01 0.02 -0.02 -0.11 -0.12 0.00 0.12 0.05 0.15 26 1 -0.09 0.00 -0.06 0.07 0.01 0.16 -0.02 0.24 0.18 27 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.14 0.02 28 1 0.02 -0.01 0.00 0.02 0.03 0.04 -0.11 -0.15 -0.26 29 1 0.00 0.05 0.00 -0.07 0.00 0.01 0.00 -0.01 0.01 30 1 0.02 0.01 0.02 -0.09 0.11 0.02 -0.15 0.10 -0.15 31 1 0.09 -0.01 0.05 0.07 -0.05 0.18 0.03 0.23 -0.13 19 20 21 A A A Frequencies -- 528.3713 675.8516 759.4709 Red. masses -- 2.3929 3.3605 2.8318 Frc consts -- 0.3936 0.9044 0.9623 IR Inten -- 0.7378 3.6744 0.8648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.01 0.18 -0.09 -0.01 0.05 -0.07 2 6 -0.06 0.00 -0.04 0.17 0.00 0.07 -0.03 0.01 -0.01 3 6 -0.06 0.00 0.01 0.01 -0.19 -0.10 0.00 -0.05 -0.08 4 6 -0.02 -0.04 0.01 -0.04 -0.11 -0.04 0.04 0.01 -0.03 5 6 0.07 0.00 0.12 -0.06 0.00 -0.07 0.14 -0.01 0.16 6 6 -0.02 0.03 0.01 -0.04 0.11 -0.03 0.03 -0.02 -0.02 7 1 -0.06 0.01 -0.11 0.13 0.13 0.33 0.06 0.00 0.08 8 1 -0.04 0.19 0.00 -0.27 -0.18 -0.03 -0.19 0.01 -0.04 9 1 0.05 -0.01 0.12 -0.01 0.01 -0.07 0.23 0.00 0.16 10 6 0.20 0.00 0.01 0.03 0.00 0.01 0.07 0.00 0.03 11 6 0.03 -0.14 -0.05 0.03 -0.06 -0.02 -0.06 0.11 0.06 12 1 -0.17 -0.05 -0.04 -0.01 -0.05 -0.04 -0.10 0.14 0.07 13 1 -0.05 -0.12 -0.05 0.00 -0.03 -0.02 -0.10 0.14 0.06 14 1 0.06 -0.38 -0.11 0.04 -0.12 -0.05 -0.05 0.06 0.03 15 6 0.04 0.14 -0.05 0.03 0.06 -0.02 -0.06 -0.12 0.06 16 1 -0.05 0.12 -0.04 0.00 0.03 -0.02 -0.10 -0.14 0.06 17 1 -0.16 0.05 -0.04 -0.01 0.05 -0.04 -0.10 -0.14 0.06 18 1 0.06 0.38 -0.11 0.04 0.12 -0.05 -0.05 -0.06 0.03 19 6 -0.04 0.00 0.03 0.02 0.00 0.09 0.01 0.00 -0.21 20 1 -0.20 0.01 -0.12 0.00 0.00 0.07 -0.09 0.01 -0.30 21 1 -0.14 -0.01 0.36 0.01 0.00 0.12 -0.04 0.00 -0.05 22 1 -0.20 -0.01 -0.12 0.00 0.00 0.07 -0.09 0.00 -0.31 23 1 -0.02 -0.21 0.00 -0.29 0.21 -0.03 -0.21 0.02 -0.04 24 1 -0.07 -0.02 -0.13 0.14 -0.15 0.36 0.07 -0.02 0.11 25 1 -0.08 -0.09 0.01 -0.10 -0.15 -0.11 -0.18 -0.25 -0.08 26 1 -0.06 0.03 0.09 -0.09 -0.12 -0.06 0.10 -0.01 0.20 27 8 0.03 -0.01 -0.03 -0.10 0.01 0.13 -0.03 0.00 0.08 28 1 0.00 0.02 0.00 -0.01 -0.09 -0.01 -0.01 -0.02 0.05 29 1 -0.08 0.00 -0.01 0.17 0.00 0.09 -0.08 0.00 0.07 30 1 -0.09 0.09 0.01 -0.08 0.14 -0.10 -0.17 0.22 -0.07 31 1 -0.06 -0.02 0.08 -0.09 0.11 -0.07 0.09 0.02 0.16 22 23 24 A A A Frequencies -- 783.0517 823.2378 824.0857 Red. masses -- 1.5252 2.8751 2.5286 Frc consts -- 0.5510 1.1480 1.0118 IR Inten -- 0.2156 0.3423 3.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.07 -0.02 -0.12 0.06 0.06 -0.06 -0.04 2 6 0.01 -0.06 0.00 0.26 -0.01 0.09 0.10 0.00 0.01 3 6 -0.07 -0.02 0.06 -0.01 0.12 0.06 0.06 0.06 -0.04 4 6 -0.07 0.04 0.06 -0.10 -0.04 -0.05 -0.03 0.13 -0.06 5 6 0.00 0.06 0.00 0.01 0.00 -0.02 -0.07 0.00 0.16 6 6 0.06 0.04 -0.06 -0.11 0.03 -0.03 -0.04 -0.13 -0.06 7 1 0.06 0.17 0.33 -0.21 0.11 0.03 0.05 -0.20 -0.12 8 1 -0.20 -0.28 -0.07 -0.15 -0.02 -0.03 -0.19 0.04 -0.07 9 1 0.01 -0.07 0.00 0.09 0.02 -0.02 -0.08 0.00 0.16 10 6 0.00 0.00 0.00 0.08 0.00 0.03 -0.09 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.05 0.03 0.02 -0.09 -0.04 12 1 0.01 0.00 0.00 -0.09 0.09 0.03 0.15 -0.14 -0.04 13 1 0.01 0.00 0.00 -0.10 0.08 0.04 0.16 -0.13 -0.05 14 1 0.00 0.02 0.00 0.02 -0.05 -0.04 -0.01 0.09 0.06 15 6 0.00 -0.01 0.00 0.00 -0.05 0.03 0.02 0.09 -0.04 16 1 -0.01 -0.01 0.00 -0.09 -0.08 0.03 0.16 0.13 -0.05 17 1 -0.02 -0.01 0.00 -0.08 -0.09 0.03 0.15 0.14 -0.04 18 1 0.00 0.02 0.00 0.02 0.05 -0.04 -0.01 -0.09 0.06 19 6 0.00 0.00 -0.01 0.02 0.00 -0.06 -0.01 0.00 0.03 20 1 0.00 0.00 -0.01 -0.05 0.01 -0.13 0.02 0.00 0.07 21 1 0.00 0.00 0.00 -0.02 0.00 0.08 0.01 0.00 -0.04 22 1 0.00 0.00 -0.01 -0.05 0.00 -0.13 0.02 0.00 0.07 23 1 0.17 -0.27 0.06 -0.19 0.08 -0.04 -0.20 -0.02 -0.08 24 1 -0.06 0.17 -0.31 -0.21 -0.14 0.08 0.06 0.20 -0.09 25 1 0.16 0.27 0.06 -0.20 0.20 0.05 -0.19 -0.17 -0.04 26 1 -0.07 -0.15 -0.29 -0.17 0.23 0.08 0.18 0.11 0.30 27 8 0.00 -0.01 0.00 0.00 0.01 -0.09 -0.03 0.01 0.05 28 1 -0.02 0.00 0.02 0.02 -0.03 -0.21 -0.01 -0.04 -0.05 29 1 0.01 0.01 0.00 0.35 -0.02 -0.07 0.10 0.00 0.01 30 1 -0.19 0.27 -0.06 -0.17 -0.18 0.05 -0.18 0.18 -0.04 31 1 0.06 -0.17 0.29 -0.19 -0.24 0.08 0.17 -0.13 0.30 25 26 27 A A A Frequencies -- 902.9852 911.9619 929.7359 Red. masses -- 2.5518 2.2532 1.7575 Frc consts -- 1.2259 1.1041 0.8951 IR Inten -- 4.3369 1.9824 1.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 0.07 -0.03 -0.05 0.00 -0.01 0.00 -0.01 2 6 0.00 0.16 -0.01 -0.02 0.02 0.03 0.00 -0.02 0.00 3 6 -0.08 -0.09 -0.07 -0.05 0.03 -0.01 0.01 0.02 0.00 4 6 0.12 -0.04 0.08 0.07 -0.10 0.01 -0.01 -0.01 0.00 5 6 -0.03 0.11 -0.01 0.18 0.02 0.04 0.02 -0.01 0.01 6 6 -0.14 -0.07 -0.08 0.03 0.09 0.00 0.03 0.02 0.00 7 1 -0.33 0.02 -0.15 -0.07 0.21 0.19 0.04 0.02 0.06 8 1 -0.12 0.01 -0.08 -0.11 -0.06 -0.01 0.02 -0.04 0.01 9 1 -0.04 0.08 -0.01 0.30 0.02 0.05 0.00 -0.04 0.00 10 6 0.02 0.06 0.00 -0.13 0.01 0.04 0.00 0.14 -0.04 11 6 0.01 -0.03 -0.02 0.00 -0.10 -0.02 0.09 -0.04 -0.07 12 1 0.01 -0.02 0.00 0.19 -0.22 -0.12 -0.19 0.15 0.10 13 1 0.05 -0.06 -0.02 0.08 0.00 -0.03 0.02 -0.25 -0.05 14 1 0.01 -0.03 0.01 -0.02 0.12 0.01 0.10 -0.32 -0.06 15 6 -0.01 -0.06 0.03 -0.01 0.08 -0.01 -0.11 -0.08 0.03 16 1 -0.09 -0.07 0.03 0.06 -0.02 -0.03 0.10 -0.06 0.02 17 1 -0.08 -0.08 0.03 0.18 0.21 -0.11 0.15 0.03 0.03 18 1 0.00 0.02 -0.03 -0.02 -0.13 0.01 -0.16 -0.42 0.18 19 6 0.01 0.02 0.00 -0.07 0.01 -0.03 0.01 0.09 0.04 20 1 -0.02 -0.02 -0.11 0.13 -0.03 0.11 -0.03 -0.10 -0.39 21 1 -0.01 -0.04 0.05 0.04 0.00 -0.42 -0.01 -0.14 0.11 22 1 -0.01 -0.03 0.07 0.13 0.01 0.16 -0.01 -0.12 0.41 23 1 0.18 -0.02 0.08 -0.06 0.07 0.02 -0.07 -0.04 -0.01 24 1 0.31 0.08 0.06 0.01 -0.21 0.23 -0.06 -0.03 -0.01 25 1 0.09 -0.08 -0.06 -0.17 0.05 -0.02 -0.05 -0.02 0.00 26 1 -0.24 -0.02 -0.16 -0.13 0.08 0.01 0.03 0.03 0.06 27 8 0.00 0.01 0.02 0.01 0.00 -0.04 0.00 0.00 0.00 28 1 0.02 -0.07 -0.19 0.00 0.01 -0.03 0.00 0.01 0.04 29 1 0.00 0.52 0.00 -0.02 0.07 0.02 0.00 -0.07 0.00 30 1 -0.02 -0.06 0.07 -0.18 -0.06 0.00 -0.01 -0.01 -0.01 31 1 0.25 -0.01 0.14 -0.05 -0.08 0.05 -0.04 -0.01 -0.01 28 29 30 A A A Frequencies -- 930.5314 944.9704 957.3460 Red. masses -- 1.8617 1.4190 1.2162 Frc consts -- 0.9498 0.7465 0.6567 IR Inten -- 0.2984 3.5165 0.4149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.05 0.01 -0.09 -0.01 0.00 0.02 2 6 0.01 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 3 6 0.01 -0.03 0.01 -0.05 0.01 0.09 0.01 -0.01 -0.02 4 6 -0.04 0.05 -0.01 0.03 -0.03 -0.06 0.00 0.01 0.01 5 6 -0.07 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.04 -0.01 -0.03 -0.04 0.07 0.00 0.01 -0.02 7 1 0.05 -0.09 -0.06 0.04 -0.19 -0.26 0.01 0.03 0.05 8 1 0.08 -0.03 0.00 -0.04 0.34 0.05 -0.01 -0.07 -0.01 9 1 0.00 -0.03 -0.01 -0.01 0.37 0.00 0.01 -0.06 0.00 10 6 0.00 0.04 0.14 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.08 -0.08 0.04 0.02 0.00 -0.02 0.02 0.03 -0.07 12 1 0.00 -0.16 -0.20 -0.06 0.06 0.05 -0.18 0.26 0.24 13 1 -0.22 0.26 0.05 0.02 -0.08 -0.01 0.13 -0.36 -0.05 14 1 0.15 -0.29 -0.25 0.01 -0.06 0.01 -0.02 -0.11 0.13 15 6 0.01 0.04 0.07 -0.01 0.00 0.02 -0.02 0.03 0.07 16 1 -0.19 -0.35 0.06 -0.04 -0.11 0.01 -0.11 -0.36 0.04 17 1 0.11 0.22 -0.21 0.06 0.07 -0.06 0.19 0.26 -0.23 18 1 0.07 0.06 -0.17 0.00 -0.04 -0.04 0.01 -0.12 -0.12 19 6 -0.04 0.03 -0.13 0.00 -0.01 0.00 0.00 -0.07 0.00 20 1 0.07 -0.05 -0.17 0.00 0.02 0.05 -0.01 0.10 0.34 21 1 0.02 -0.04 -0.34 0.00 0.02 -0.02 0.00 0.15 0.01 22 1 0.08 -0.02 0.07 0.01 0.02 -0.05 0.00 0.11 -0.35 23 1 0.05 -0.03 0.00 0.08 0.33 -0.03 0.00 -0.06 0.01 24 1 0.01 0.11 -0.10 -0.05 -0.18 0.23 0.01 0.03 -0.04 25 1 0.09 0.02 0.01 0.00 0.31 0.07 0.01 -0.06 -0.02 26 1 0.04 -0.07 -0.05 -0.08 -0.08 -0.21 0.02 0.01 0.03 27 8 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 28 1 0.00 0.01 0.01 -0.01 -0.03 -0.06 0.00 0.01 0.01 29 1 0.02 -0.02 -0.01 -0.01 -0.09 0.00 0.00 0.04 0.00 30 1 0.10 -0.05 0.02 0.04 0.34 -0.07 -0.02 -0.08 0.02 31 1 0.00 0.09 -0.09 0.07 -0.10 0.20 -0.01 0.02 -0.04 31 32 33 A A A Frequencies -- 964.4915 1023.5690 1027.4067 Red. masses -- 2.6639 1.5866 1.5348 Frc consts -- 1.4601 0.9794 0.9545 IR Inten -- 36.5123 16.1111 0.1671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.03 -0.02 0.03 0.04 0.00 0.03 0.01 2 6 -0.02 0.00 0.21 0.05 0.01 -0.08 0.00 -0.04 -0.02 3 6 -0.05 -0.10 0.05 -0.01 -0.05 0.04 0.03 0.02 0.02 4 6 0.04 0.05 -0.05 -0.05 0.04 -0.01 -0.06 -0.06 0.00 5 6 -0.03 0.01 0.09 0.08 -0.02 -0.01 0.01 0.09 0.00 6 6 0.03 -0.07 -0.05 -0.06 -0.02 0.00 0.02 -0.05 -0.02 7 1 0.24 -0.15 0.06 -0.14 0.00 -0.08 -0.02 -0.03 -0.03 8 1 -0.06 -0.08 -0.05 0.10 0.00 0.01 0.12 -0.08 -0.02 9 1 0.09 0.05 0.09 0.36 -0.03 0.01 0.07 0.09 0.00 10 6 0.00 0.00 0.01 -0.03 -0.01 0.05 -0.01 0.06 0.01 11 6 -0.02 -0.01 -0.01 -0.03 -0.03 0.00 -0.06 -0.05 -0.07 12 1 0.08 -0.04 0.01 0.14 -0.12 -0.04 0.24 -0.12 0.04 13 1 0.09 -0.05 -0.02 0.08 0.01 -0.01 0.31 -0.22 -0.09 14 1 -0.05 0.11 0.08 -0.06 0.18 0.06 -0.14 0.37 0.21 15 6 -0.02 0.00 -0.02 -0.06 0.05 -0.03 0.05 -0.03 0.06 16 1 0.09 0.08 -0.02 0.19 0.07 -0.05 -0.26 -0.22 0.08 17 1 0.04 0.00 0.04 0.22 0.16 -0.02 -0.16 -0.06 -0.07 18 1 -0.04 -0.08 0.08 -0.10 -0.30 0.13 0.11 0.28 -0.18 19 6 0.04 0.00 -0.01 0.07 -0.01 -0.03 0.02 0.04 -0.01 20 1 -0.10 0.01 -0.14 -0.14 0.04 -0.16 -0.04 -0.03 -0.21 21 1 -0.03 -0.01 0.23 -0.03 0.00 0.31 -0.01 -0.04 0.08 22 1 -0.10 -0.02 -0.10 -0.14 -0.02 -0.21 -0.03 -0.04 0.11 23 1 -0.02 0.16 -0.05 0.14 0.03 0.00 -0.13 -0.07 0.00 24 1 0.25 0.11 0.12 -0.14 0.02 -0.10 -0.08 -0.07 0.02 25 1 -0.17 0.33 0.02 0.26 0.01 0.05 0.00 -0.02 0.02 26 1 0.05 -0.25 -0.20 -0.06 -0.08 -0.15 -0.05 0.08 0.04 27 8 0.03 -0.01 -0.19 0.00 0.01 0.06 0.00 0.00 0.01 28 1 0.02 0.05 -0.06 0.00 -0.03 -0.04 -0.01 0.03 0.11 29 1 0.03 -0.01 0.09 0.06 0.05 -0.08 0.00 -0.22 -0.03 30 1 -0.16 -0.24 0.00 0.22 -0.02 0.05 0.12 0.00 0.01 31 1 0.12 0.27 -0.14 -0.12 0.03 -0.13 0.09 0.11 -0.05 34 35 36 A A A Frequencies -- 1038.3212 1047.6217 1077.2006 Red. masses -- 2.1936 1.8475 1.9919 Frc consts -- 1.3934 1.1947 1.3618 IR Inten -- 26.2489 1.1999 1.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.05 0.01 0.07 0.03 -0.09 -0.07 -0.03 2 6 -0.14 -0.01 0.04 0.03 0.01 0.03 -0.03 0.13 0.02 3 6 0.12 0.02 0.04 0.02 -0.08 0.03 0.11 -0.06 0.03 4 6 -0.06 -0.08 -0.06 -0.10 0.05 -0.01 -0.11 -0.06 -0.03 5 6 -0.03 -0.01 -0.02 0.13 0.00 0.04 -0.01 0.08 -0.01 6 6 -0.10 0.09 -0.06 -0.09 -0.05 -0.01 0.11 -0.03 0.03 7 1 -0.22 0.21 0.09 -0.21 -0.02 -0.14 0.14 -0.06 0.02 8 1 -0.30 0.03 -0.07 -0.02 0.10 -0.01 0.00 0.03 0.02 9 1 0.02 0.00 -0.02 0.16 0.01 0.04 -0.03 0.43 -0.01 10 6 -0.01 -0.01 0.02 0.00 0.00 -0.04 0.00 -0.01 0.00 11 6 0.01 -0.01 0.02 0.02 0.04 -0.03 0.01 0.00 0.01 12 1 0.00 -0.03 -0.04 -0.14 0.17 0.11 0.00 -0.01 -0.02 13 1 -0.06 0.07 0.02 0.00 -0.14 -0.02 -0.03 0.04 0.01 14 1 0.03 -0.04 -0.05 0.02 -0.09 0.02 0.02 -0.01 -0.02 15 6 -0.01 0.02 -0.01 0.03 -0.04 -0.03 -0.01 0.00 0.00 16 1 0.06 0.02 -0.01 -0.01 0.13 -0.01 0.02 0.00 -0.01 17 1 0.07 0.06 -0.01 -0.15 -0.17 0.10 0.03 0.02 -0.01 18 1 -0.02 -0.09 0.03 0.02 0.10 0.01 -0.02 -0.03 0.01 19 6 0.04 -0.01 -0.01 -0.10 0.00 0.03 0.01 0.00 0.00 20 1 -0.06 0.02 -0.04 0.18 -0.04 0.24 -0.02 0.00 -0.02 21 1 -0.01 0.01 0.13 0.04 0.00 -0.44 0.00 0.00 0.04 22 1 -0.06 0.00 -0.12 0.18 0.04 0.25 -0.02 0.00 -0.02 23 1 -0.19 0.03 -0.06 -0.03 -0.10 -0.02 -0.02 0.01 -0.02 24 1 -0.20 -0.22 0.10 -0.23 0.01 -0.14 -0.18 -0.11 -0.01 25 1 0.09 -0.05 0.05 0.16 0.01 0.03 0.45 -0.21 0.06 26 1 0.37 -0.10 0.13 0.14 -0.20 -0.09 0.10 -0.07 -0.01 27 8 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.01 0.02 0.00 28 1 0.00 0.08 0.21 0.01 -0.02 -0.06 0.03 -0.09 -0.30 29 1 -0.09 0.03 -0.04 0.04 0.00 0.01 -0.05 0.19 0.07 30 1 0.09 0.08 0.05 0.13 -0.01 0.03 -0.45 -0.17 -0.06 31 1 0.44 0.13 0.14 0.12 0.18 -0.08 0.01 -0.04 0.06 37 38 39 A A A Frequencies -- 1086.2749 1132.8698 1146.5858 Red. masses -- 1.6526 1.5933 1.4290 Frc consts -- 1.1489 1.2048 1.1069 IR Inten -- 1.0183 0.1195 18.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.00 0.00 0.08 0.03 0.03 -0.01 2 6 0.02 -0.05 -0.01 0.00 -0.02 -0.11 0.03 -0.06 0.06 3 6 0.00 0.03 -0.02 -0.01 0.02 0.05 -0.03 0.02 -0.08 4 6 -0.02 -0.06 0.04 0.02 0.00 -0.07 0.00 0.04 0.06 5 6 0.01 0.16 0.01 -0.06 -0.02 0.08 0.05 -0.04 -0.05 6 6 0.02 -0.08 -0.04 0.02 0.02 -0.08 -0.03 0.00 0.04 7 1 -0.07 -0.02 -0.05 0.29 -0.07 0.16 0.15 -0.14 -0.06 8 1 0.08 -0.09 -0.04 -0.22 -0.10 -0.08 -0.28 0.27 0.01 9 1 0.02 0.28 0.01 0.15 0.16 0.09 -0.09 0.22 -0.05 10 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 -0.03 11 6 0.04 0.00 0.04 0.02 0.02 -0.03 -0.02 -0.01 0.01 12 1 -0.08 0.01 -0.06 -0.08 0.11 0.08 0.05 -0.06 -0.03 13 1 -0.15 0.14 0.05 0.02 -0.13 -0.02 0.01 0.05 0.00 14 1 0.09 -0.17 -0.12 0.01 -0.08 0.04 -0.03 0.11 0.01 15 6 -0.04 0.00 -0.05 0.03 -0.02 -0.02 -0.01 0.01 0.02 16 1 0.16 0.16 -0.05 0.00 0.10 -0.01 -0.02 -0.09 0.01 17 1 0.07 -0.01 0.07 -0.09 -0.11 0.07 0.05 0.07 -0.06 18 1 -0.09 -0.17 0.12 0.03 0.13 0.02 0.00 -0.04 -0.04 19 6 0.00 -0.05 0.00 -0.02 0.01 -0.01 0.01 0.02 0.01 20 1 0.00 0.04 0.20 0.03 -0.02 0.00 0.00 -0.01 -0.06 21 1 0.00 0.08 -0.02 0.00 -0.03 -0.10 0.00 -0.05 0.04 22 1 0.01 0.05 -0.18 0.03 0.00 0.06 -0.02 -0.02 0.05 23 1 -0.06 -0.08 0.04 0.14 0.28 -0.05 0.34 0.01 0.08 24 1 0.09 0.01 0.03 0.00 -0.08 0.11 -0.27 -0.05 -0.14 25 1 -0.05 -0.06 -0.02 0.22 0.00 0.06 0.19 -0.28 -0.05 26 1 -0.35 0.26 0.03 -0.17 0.07 -0.09 -0.11 0.12 0.07 27 8 -0.01 -0.01 0.00 0.00 -0.01 0.04 -0.02 -0.01 -0.04 28 1 -0.02 0.07 0.20 -0.02 0.10 0.35 -0.03 0.13 0.39 29 1 0.03 -0.38 -0.03 0.10 0.16 -0.28 0.05 0.11 0.05 30 1 0.07 -0.06 0.01 -0.14 -0.28 0.05 -0.26 -0.11 -0.04 31 1 0.25 0.22 -0.04 -0.10 0.01 -0.11 0.11 0.07 0.03 40 41 42 A A A Frequencies -- 1195.0892 1205.1981 1245.3336 Red. masses -- 1.3441 1.8305 2.2746 Frc consts -- 1.1311 1.5665 2.0784 IR Inten -- 0.2459 7.9955 3.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.03 -0.01 -0.04 0.00 -0.02 0.00 2 6 0.01 -0.03 -0.02 -0.01 -0.02 0.08 0.00 0.02 0.00 3 6 -0.02 0.02 0.00 0.00 0.03 -0.06 0.00 -0.02 0.01 4 6 0.02 -0.02 0.03 0.00 -0.02 0.05 -0.02 0.03 -0.06 5 6 0.02 0.07 0.00 -0.06 0.02 -0.03 -0.01 -0.09 0.01 6 6 -0.02 -0.03 -0.03 -0.02 0.01 0.02 0.02 0.03 0.04 7 1 0.25 -0.18 -0.01 0.11 -0.08 -0.03 -0.06 0.08 0.03 8 1 0.05 -0.06 -0.03 0.19 -0.05 0.04 -0.10 0.11 0.03 9 1 -0.11 0.09 -0.01 0.45 0.04 0.00 -0.02 -0.30 0.01 10 6 0.02 0.10 -0.04 -0.09 0.04 0.16 0.03 0.27 -0.01 11 6 0.00 -0.04 0.03 0.04 0.01 -0.06 -0.02 -0.07 0.02 12 1 0.07 -0.12 -0.10 -0.08 0.12 0.10 0.17 -0.20 -0.12 13 1 -0.02 0.13 0.02 0.04 -0.23 -0.04 0.10 0.08 -0.01 14 1 0.02 0.05 -0.08 0.03 -0.16 0.05 0.01 0.06 -0.10 15 6 -0.02 -0.03 0.00 0.04 -0.03 -0.07 0.00 -0.07 -0.01 16 1 0.00 0.00 0.00 0.04 0.27 -0.04 -0.07 0.04 0.01 17 1 -0.02 -0.04 0.03 -0.12 -0.19 0.14 -0.13 -0.18 0.11 18 1 -0.03 -0.03 0.04 0.01 0.18 0.10 -0.03 0.00 0.10 19 6 0.00 -0.05 0.01 0.01 -0.02 -0.05 -0.01 -0.10 0.00 20 1 -0.01 0.04 0.18 -0.05 0.03 -0.02 -0.03 0.08 0.31 21 1 0.00 0.11 0.00 -0.01 0.04 0.03 0.00 0.22 -0.03 22 1 0.03 0.05 -0.15 -0.04 0.00 -0.14 0.07 0.10 -0.28 23 1 -0.15 -0.12 0.02 0.21 0.02 0.06 0.11 0.16 -0.05 24 1 -0.25 -0.17 0.00 -0.13 -0.06 -0.04 0.07 0.07 0.00 25 1 -0.16 0.09 -0.01 0.08 -0.18 -0.04 0.24 -0.10 0.03 26 1 0.39 -0.22 0.06 0.07 0.05 0.11 -0.24 0.11 -0.06 27 8 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 28 1 0.00 0.03 0.12 0.00 0.00 -0.03 0.00 -0.01 -0.05 29 1 0.06 0.40 -0.10 -0.11 0.09 0.26 -0.03 -0.23 0.05 30 1 0.06 -0.02 0.01 0.15 0.17 -0.02 -0.15 -0.05 -0.01 31 1 -0.35 -0.15 -0.09 -0.16 -0.16 0.06 0.19 0.07 0.05 43 44 45 A A A Frequencies -- 1251.1560 1253.9272 1272.7854 Red. masses -- 1.2967 2.3489 1.4944 Frc consts -- 1.1959 2.1760 1.4263 IR Inten -- 33.9890 11.4994 9.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.03 -0.01 0.00 0.00 0.00 -0.04 2 6 0.00 0.05 0.02 -0.02 -0.01 0.04 0.00 0.01 0.07 3 6 0.04 -0.02 0.04 0.02 0.02 -0.01 0.00 0.01 0.01 4 6 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.07 5 6 0.01 0.01 -0.05 -0.08 0.01 -0.01 0.00 0.01 0.09 6 6 0.00 -0.02 0.07 -0.02 0.02 -0.03 -0.01 0.00 -0.04 7 1 -0.15 0.00 -0.11 0.12 -0.05 0.02 -0.10 0.07 0.02 8 1 0.16 0.08 0.08 0.05 -0.09 -0.02 0.30 -0.22 -0.01 9 1 0.08 -0.18 -0.05 -0.02 0.04 0.00 0.05 -0.08 0.09 10 6 0.01 0.00 0.05 0.27 -0.02 0.08 -0.02 -0.01 -0.12 11 6 -0.01 0.01 -0.02 -0.09 -0.01 -0.04 0.01 0.00 0.04 12 1 0.02 0.01 0.03 0.19 -0.05 0.12 -0.04 -0.03 -0.07 13 1 0.04 -0.05 -0.02 0.22 -0.02 -0.05 -0.08 0.11 0.04 14 1 -0.01 -0.02 0.03 -0.13 0.26 0.16 0.03 -0.01 -0.08 15 6 0.00 0.00 -0.02 -0.09 0.02 -0.03 0.01 0.01 0.04 16 1 0.03 0.04 -0.01 0.24 0.01 -0.06 -0.07 -0.12 0.03 17 1 0.00 -0.02 0.03 0.22 0.07 0.10 -0.03 0.04 -0.08 18 1 -0.01 -0.03 0.03 -0.13 -0.27 0.13 0.03 -0.02 -0.09 19 6 0.00 0.00 -0.01 -0.10 0.01 -0.01 0.00 0.00 0.02 20 1 0.00 0.00 -0.02 0.21 -0.10 0.09 0.00 0.01 0.04 21 1 0.00 0.02 -0.04 0.01 -0.01 -0.34 -0.01 0.00 0.08 22 1 0.01 0.01 -0.01 0.20 0.08 0.14 0.00 -0.02 0.06 23 1 -0.26 -0.14 -0.03 0.04 0.06 0.00 0.08 0.18 -0.05 24 1 0.32 0.19 0.02 0.06 0.01 0.02 0.05 -0.03 0.07 25 1 -0.03 0.09 0.03 0.12 -0.10 0.01 0.40 -0.19 0.04 26 1 -0.07 0.05 0.00 -0.07 0.09 0.04 -0.20 0.14 0.01 27 8 -0.01 -0.04 -0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.04 28 1 -0.03 0.16 0.57 0.00 -0.01 -0.05 -0.01 0.07 0.24 29 1 0.17 0.30 -0.27 -0.09 0.01 0.16 -0.08 0.18 0.21 30 1 -0.21 0.04 -0.08 0.18 0.10 0.02 0.32 0.23 0.00 31 1 -0.04 -0.06 0.05 -0.14 -0.13 0.02 -0.24 -0.17 0.02 46 47 48 A A A Frequencies -- 1307.4841 1336.1253 1339.9658 Red. masses -- 1.2774 1.3099 1.3017 Frc consts -- 1.2866 1.3778 1.3771 IR Inten -- 1.0029 0.1169 2.7664 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 0.01 0.00 0.00 0.02 -0.02 -0.02 2 6 -0.06 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 3 6 0.05 -0.01 0.02 -0.03 -0.01 0.04 0.01 -0.01 -0.01 4 6 -0.05 0.00 0.01 0.08 0.04 -0.05 0.02 0.00 0.01 5 6 0.06 0.00 -0.05 0.04 0.07 -0.02 -0.05 0.05 0.01 6 6 -0.05 0.01 -0.01 -0.03 0.01 0.01 -0.08 0.05 0.05 7 1 0.45 -0.27 0.00 0.19 -0.13 -0.01 0.32 -0.20 0.01 8 1 -0.33 0.16 -0.04 0.03 0.02 0.02 0.34 -0.08 0.08 9 1 0.23 0.05 -0.04 -0.38 -0.40 -0.04 0.52 -0.33 0.04 10 6 -0.02 0.00 -0.04 -0.02 -0.03 0.06 0.03 -0.02 -0.08 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.02 12 1 -0.01 -0.01 -0.03 -0.03 0.04 0.04 -0.04 0.00 -0.03 13 1 -0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.02 0.07 0.01 14 1 0.01 -0.03 -0.04 0.00 0.01 0.04 0.01 0.06 -0.05 15 6 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 16 1 -0.02 -0.02 0.01 0.02 0.06 -0.01 0.02 -0.03 0.01 17 1 -0.01 0.01 -0.03 0.05 0.01 0.02 0.03 0.05 -0.05 18 1 0.01 0.05 -0.03 -0.01 0.05 0.04 0.01 0.02 -0.06 19 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 20 1 -0.02 0.01 0.00 -0.06 -0.01 -0.10 0.06 0.01 0.09 21 1 0.01 0.00 -0.01 0.03 0.02 -0.06 -0.03 0.01 0.08 22 1 -0.02 -0.01 -0.01 -0.04 0.00 -0.06 0.07 -0.01 0.12 23 1 -0.21 -0.16 -0.01 -0.45 -0.12 -0.09 0.05 0.01 0.01 24 1 0.35 0.24 -0.02 -0.24 -0.17 0.01 -0.17 -0.10 -0.01 25 1 0.01 0.00 0.02 0.31 -0.10 0.06 -0.08 0.01 -0.02 26 1 -0.22 0.15 -0.01 -0.22 0.07 -0.09 -0.02 0.00 -0.02 27 8 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 28 1 0.01 -0.04 -0.14 0.00 -0.01 -0.04 0.00 -0.03 -0.09 29 1 -0.09 -0.11 0.07 -0.12 0.03 0.23 0.08 -0.08 -0.17 30 1 0.14 0.01 0.05 -0.06 -0.06 0.00 -0.27 -0.09 -0.04 31 1 -0.27 -0.19 -0.01 0.07 0.03 0.02 0.26 0.09 0.08 49 50 51 A A A Frequencies -- 1365.9746 1378.8147 1381.5913 Red. masses -- 1.4473 1.3392 1.4126 Frc consts -- 1.5911 1.5000 1.5886 IR Inten -- 9.0487 0.0069 0.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.01 0.04 0.00 -0.01 0.11 0.05 0.00 2 6 0.05 -0.07 -0.06 -0.01 0.00 0.01 -0.05 0.02 0.03 3 6 -0.09 0.08 0.02 -0.02 -0.01 0.00 -0.05 0.04 -0.02 4 6 0.02 -0.04 0.00 0.04 0.05 0.02 -0.04 -0.04 -0.02 5 6 -0.05 0.00 -0.02 0.02 -0.11 0.00 0.05 0.05 0.02 6 6 0.02 -0.03 0.03 -0.07 0.05 -0.02 -0.04 -0.03 0.00 7 1 -0.21 0.08 -0.06 0.02 0.02 0.03 -0.04 -0.02 0.00 8 1 -0.04 0.08 0.02 0.45 -0.29 0.02 0.19 -0.01 0.02 9 1 0.36 0.04 0.00 -0.09 0.64 0.01 -0.31 -0.21 0.00 10 6 0.01 -0.01 -0.04 0.00 0.02 0.01 -0.01 -0.02 0.03 11 6 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 12 1 0.05 -0.04 -0.04 0.00 0.00 0.02 -0.01 0.03 0.03 13 1 0.04 -0.02 0.01 -0.02 0.03 0.00 -0.04 0.00 0.00 14 1 0.01 -0.07 -0.05 -0.01 0.03 0.04 -0.01 -0.01 0.06 15 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 16 1 0.01 -0.03 0.00 0.00 0.02 0.00 -0.03 -0.02 -0.01 17 1 -0.03 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.03 18 1 0.01 -0.05 -0.05 0.01 0.02 0.00 -0.01 -0.04 0.06 19 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 0.02 0.00 0.02 -0.03 0.01 0.00 0.00 0.01 -0.01 21 1 0.00 0.01 0.00 0.00 0.07 0.01 -0.01 -0.01 0.03 22 1 0.02 0.00 0.04 0.03 0.00 0.00 -0.01 -0.02 0.01 23 1 -0.26 -0.05 -0.02 -0.31 -0.25 -0.02 0.25 0.16 0.01 24 1 0.31 0.12 0.03 0.02 0.04 0.00 0.17 0.05 0.06 25 1 0.32 -0.09 0.06 0.13 -0.02 0.02 0.14 -0.20 0.00 26 1 0.30 -0.14 0.06 -0.08 0.03 0.00 0.18 -0.10 -0.02 27 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 28 1 0.00 -0.02 -0.06 0.01 -0.01 -0.04 0.00 -0.03 -0.13 29 1 -0.20 0.08 0.38 0.04 -0.13 -0.09 0.13 -0.39 -0.29 30 1 -0.28 -0.23 -0.03 -0.20 0.00 -0.03 -0.31 -0.15 -0.04 31 1 0.00 0.04 -0.01 0.03 0.00 -0.02 -0.32 -0.20 -0.03 52 53 54 A A A Frequencies -- 1391.9221 1399.1773 1402.6209 Red. masses -- 1.3402 1.2729 1.3978 Frc consts -- 1.5299 1.4682 1.6202 IR Inten -- 4.0682 9.6451 3.6534 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.01 0.03 0.02 0.01 0.05 0.02 0.01 2 6 -0.01 -0.03 -0.06 0.00 0.05 0.00 -0.02 0.08 0.02 3 6 0.10 -0.04 0.02 0.00 -0.02 0.00 0.01 -0.05 -0.01 4 6 -0.03 0.01 0.00 0.03 0.02 0.01 0.07 0.05 0.01 5 6 0.01 0.00 0.01 -0.04 0.00 0.00 -0.07 0.01 0.00 6 6 -0.02 -0.01 0.00 0.04 -0.03 0.00 0.05 -0.03 0.00 7 1 -0.11 0.04 -0.01 -0.20 0.09 -0.04 -0.22 0.09 -0.08 8 1 0.15 -0.04 0.02 -0.13 0.06 -0.01 -0.17 0.03 -0.02 9 1 -0.10 0.00 0.01 0.14 -0.01 0.01 0.24 0.01 0.02 10 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 11 6 0.01 -0.01 -0.01 0.04 -0.07 -0.03 -0.02 0.04 0.03 12 1 -0.04 0.03 0.04 -0.24 0.16 0.20 0.11 -0.11 -0.17 13 1 -0.05 0.05 0.00 -0.19 0.31 -0.01 0.15 -0.21 0.01 14 1 -0.01 0.05 0.05 -0.03 0.33 0.15 0.04 -0.16 -0.17 15 6 0.02 0.03 -0.01 -0.04 -0.07 0.03 0.02 0.04 -0.01 16 1 -0.09 -0.10 -0.01 0.20 0.29 0.02 -0.07 -0.17 -0.01 17 1 -0.09 -0.07 0.08 0.20 0.16 -0.20 -0.14 -0.08 0.09 18 1 -0.02 -0.12 0.08 0.04 0.28 -0.18 -0.01 -0.19 0.04 19 6 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.02 20 1 0.05 0.06 0.15 0.00 0.01 0.02 0.01 -0.03 -0.05 21 1 -0.06 0.00 0.19 -0.01 0.03 0.02 0.02 -0.02 -0.06 22 1 0.05 -0.06 0.15 0.03 0.00 0.02 -0.01 0.03 -0.04 23 1 0.16 0.06 0.01 -0.07 -0.03 0.00 -0.19 -0.13 -0.01 24 1 -0.08 -0.01 -0.02 -0.12 -0.05 -0.03 -0.37 -0.19 -0.05 25 1 -0.36 0.19 -0.02 -0.02 0.03 -0.01 -0.02 0.02 -0.02 26 1 -0.24 0.15 -0.04 -0.02 -0.01 -0.01 -0.13 0.02 -0.04 27 8 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 28 1 -0.01 0.00 0.01 -0.01 0.03 0.10 -0.01 0.03 0.09 29 1 -0.29 0.18 0.44 -0.04 -0.21 0.05 0.02 -0.34 -0.08 30 1 -0.32 -0.17 -0.03 -0.05 -0.06 0.00 -0.06 -0.06 0.00 31 1 -0.15 -0.07 -0.05 -0.20 -0.12 -0.01 -0.31 -0.19 -0.01 55 56 57 A A A Frequencies -- 1403.6786 1426.0774 1432.3649 Red. masses -- 1.2415 1.5654 1.2263 Frc consts -- 1.4413 1.8757 1.4824 IR Inten -- 16.4624 6.4894 7.2648 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.02 0.06 -0.02 0.00 -0.01 0.00 2 6 0.00 -0.01 -0.02 -0.08 -0.16 0.07 0.01 0.01 -0.01 3 6 0.04 -0.01 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 4 6 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 -0.01 0.01 5 6 0.01 0.00 0.02 -0.03 -0.01 0.00 -0.02 0.00 0.00 6 6 -0.02 0.00 0.00 0.04 -0.04 0.01 0.00 0.01 0.01 7 1 -0.04 0.01 0.01 -0.25 0.13 0.00 0.05 -0.03 -0.01 8 1 0.18 -0.06 0.02 -0.05 0.11 0.00 0.02 -0.03 0.01 9 1 -0.03 0.00 0.02 0.10 0.00 0.01 0.12 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.04 -0.06 -0.03 12 1 0.10 -0.09 -0.12 -0.05 0.04 0.05 -0.20 0.14 0.17 13 1 0.12 -0.15 0.01 -0.03 0.08 -0.01 -0.19 0.27 -0.01 14 1 0.03 -0.15 -0.12 0.00 0.07 0.03 -0.03 0.27 0.16 15 6 -0.03 -0.05 0.03 0.00 0.00 0.00 0.04 0.06 -0.03 16 1 0.15 0.20 0.02 0.00 0.01 0.00 -0.20 -0.27 -0.02 17 1 0.14 0.12 -0.16 -0.04 -0.01 -0.02 -0.20 -0.15 0.18 18 1 0.03 0.19 -0.15 0.01 -0.05 -0.03 -0.03 -0.27 0.17 19 6 0.00 0.00 0.10 0.00 0.00 0.01 0.01 0.00 0.08 20 1 -0.11 -0.15 -0.37 -0.01 -0.02 -0.04 -0.10 -0.11 -0.28 21 1 0.13 0.00 -0.40 0.02 0.01 -0.05 0.11 0.00 -0.33 22 1 -0.11 0.16 -0.37 -0.01 0.02 -0.04 -0.10 0.12 -0.28 23 1 0.18 0.08 0.02 -0.13 0.02 -0.02 0.02 0.02 0.01 24 1 -0.01 0.01 0.00 -0.06 -0.01 -0.06 0.03 0.02 -0.01 25 1 -0.16 0.06 -0.02 0.02 -0.15 0.01 -0.01 0.03 0.00 26 1 -0.06 0.04 -0.01 -0.30 0.19 -0.08 0.06 -0.03 0.03 27 8 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.04 -0.13 -0.44 0.00 0.01 0.05 29 1 -0.09 0.07 0.13 0.19 0.45 -0.40 -0.02 -0.04 0.05 30 1 -0.16 -0.07 -0.02 -0.06 0.03 -0.03 0.00 -0.01 0.00 31 1 -0.03 -0.02 -0.02 -0.08 0.03 -0.07 0.04 0.01 0.02 58 59 60 A A A Frequencies -- 1474.9479 1482.5490 1488.0789 Red. masses -- 1.0857 1.0540 1.0934 Frc consts -- 1.3916 1.3650 1.4265 IR Inten -- 4.4313 1.3937 5.9249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.04 0.00 -0.01 0.00 -0.01 0.04 -0.03 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 3 6 0.02 0.03 0.03 0.00 -0.01 0.00 -0.02 -0.05 -0.04 4 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 7 1 0.02 0.03 0.09 0.00 0.04 0.15 -0.01 0.04 0.09 8 1 0.07 0.05 0.00 0.10 0.12 0.00 0.06 0.09 0.00 9 1 -0.01 0.06 0.00 0.00 0.03 0.00 -0.02 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 1 0.02 0.00 0.03 -0.11 0.10 0.17 -0.01 0.00 0.00 13 1 0.02 0.02 0.00 0.37 0.16 -0.03 0.01 0.00 0.00 14 1 0.00 -0.02 0.00 0.06 0.05 -0.36 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 16 1 -0.02 0.02 0.00 -0.38 0.16 0.04 0.00 -0.01 0.00 17 1 -0.01 0.00 -0.02 0.12 0.11 -0.17 0.02 0.00 0.02 18 1 0.00 -0.01 0.01 -0.06 0.04 0.36 0.00 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 20 1 -0.01 0.00 0.00 0.17 -0.02 0.10 -0.04 0.04 0.04 21 1 0.00 0.01 0.00 0.00 -0.30 0.00 0.02 -0.03 -0.04 22 1 0.00 0.00 0.00 -0.17 -0.03 -0.10 -0.07 -0.05 0.01 23 1 -0.06 0.04 0.00 -0.10 0.14 0.01 0.11 -0.16 -0.01 24 1 0.00 0.03 -0.07 -0.01 0.05 -0.16 0.01 -0.06 0.19 25 1 -0.22 -0.34 0.02 0.02 0.04 0.00 0.25 0.46 -0.04 26 1 -0.01 -0.12 -0.39 0.01 0.00 0.04 -0.01 0.17 0.50 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 28 1 0.00 0.01 0.03 0.00 0.00 0.01 0.01 -0.02 -0.07 29 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.03 -0.07 30 1 0.28 -0.48 -0.04 -0.02 0.03 0.00 0.17 -0.36 -0.04 31 1 0.06 -0.15 0.54 -0.01 0.00 -0.04 0.02 -0.11 0.37 61 62 63 A A A Frequencies -- 1489.0396 1489.5845 1492.7988 Red. masses -- 1.0813 1.0438 1.0519 Frc consts -- 1.4126 1.3646 1.3812 IR Inten -- 3.0260 1.2667 0.4201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.02 0.03 0.03 0.00 0.00 0.00 0.01 0.02 0.01 7 1 -0.06 -0.07 -0.35 0.00 -0.01 -0.02 0.01 -0.06 -0.18 8 1 -0.16 -0.32 0.02 -0.03 0.00 0.00 -0.10 -0.16 0.00 9 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.01 -0.01 0.01 0.02 0.02 0.00 -0.03 0.00 -0.02 12 1 -0.16 0.01 -0.11 0.00 -0.08 -0.22 0.28 0.04 0.35 13 1 0.03 -0.09 0.01 -0.27 -0.18 0.04 0.13 0.30 -0.04 14 1 0.02 0.16 -0.10 -0.04 0.05 0.21 -0.01 -0.29 0.03 15 6 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.03 0.00 0.02 16 1 -0.07 -0.07 -0.01 -0.27 0.19 0.04 -0.13 0.30 0.05 17 1 0.16 0.02 0.09 -0.02 0.09 -0.23 -0.28 0.05 -0.35 18 1 -0.02 0.15 0.13 -0.04 -0.07 0.21 0.01 -0.29 -0.04 19 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.00 -0.01 0.00 20 1 0.18 -0.04 0.10 0.34 -0.28 -0.17 -0.07 0.01 -0.04 21 1 0.00 -0.29 0.01 -0.10 0.01 0.27 0.00 0.11 0.00 22 1 -0.15 -0.01 -0.11 0.36 0.29 -0.16 0.06 0.01 0.04 23 1 0.18 -0.38 -0.02 -0.03 0.02 0.00 0.12 -0.20 -0.01 24 1 0.06 -0.09 0.42 0.00 0.01 -0.03 -0.01 -0.07 0.22 25 1 -0.04 -0.14 0.01 0.04 0.06 0.00 -0.01 -0.02 0.00 26 1 -0.01 -0.03 -0.13 0.00 0.02 0.06 0.00 0.00 -0.02 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 -0.01 -0.03 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1503.4591 1507.6091 1512.9581 Red. masses -- 1.0918 1.0512 1.0620 Frc consts -- 1.4540 1.4077 1.4323 IR Inten -- 1.2609 5.3613 3.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 5 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.05 -0.03 0.01 0.00 0.00 0.01 0.01 0.01 7 1 0.02 0.12 0.46 -0.03 -0.01 -0.08 -0.05 -0.03 -0.19 8 1 0.18 0.45 -0.02 -0.07 -0.06 0.00 -0.08 -0.17 0.01 9 1 0.08 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.01 10 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 -0.03 11 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.00 0.02 -0.02 12 1 0.05 -0.05 -0.08 -0.18 0.06 -0.03 0.30 -0.10 0.02 13 1 -0.16 -0.07 0.02 0.20 -0.03 -0.01 -0.28 0.03 0.01 14 1 -0.03 -0.01 0.16 0.04 0.13 -0.24 -0.07 -0.23 0.35 15 6 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.02 16 1 -0.16 0.06 0.02 -0.20 -0.04 0.00 -0.27 -0.02 0.01 17 1 0.06 0.05 -0.07 0.20 0.06 0.04 0.29 0.10 0.02 18 1 -0.03 0.01 0.15 -0.04 0.14 0.26 -0.06 0.21 0.34 19 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 20 1 -0.11 0.07 0.03 -0.33 0.04 -0.23 -0.18 0.15 0.10 21 1 0.03 0.03 -0.09 0.00 0.57 0.00 0.06 -0.01 -0.16 22 1 -0.08 -0.07 0.05 0.32 0.04 0.22 -0.20 -0.15 0.09 23 1 0.14 -0.35 -0.02 0.07 -0.04 0.00 -0.07 0.14 0.01 24 1 0.01 -0.10 0.35 0.03 -0.01 0.07 -0.05 0.03 -0.16 25 1 -0.05 -0.12 0.01 -0.01 -0.01 0.00 0.00 0.03 0.00 26 1 0.00 -0.04 -0.13 0.00 0.00 0.00 -0.01 0.01 0.03 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 29 1 -0.01 -0.01 0.04 0.00 0.02 0.00 0.01 0.00 -0.02 30 1 -0.04 0.12 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.01 31 1 -0.01 0.03 -0.13 -0.01 0.00 0.01 -0.01 -0.01 0.02 67 68 69 A A A Frequencies -- 1522.8213 2955.6572 2975.3235 Red. masses -- 1.0569 1.0813 1.0813 Frc consts -- 1.4440 5.5654 5.6398 IR Inten -- 19.1339 25.6305 39.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.02 -0.03 -0.09 0.01 0.02 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.10 0.01 0.00 0.00 -0.08 0.00 0.00 -0.01 9 1 -0.03 0.00 0.00 -0.05 -0.01 0.99 0.00 0.00 0.01 10 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.25 -0.04 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.30 0.04 -0.01 0.00 -0.03 0.00 0.00 0.00 14 1 0.00 0.30 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.30 0.04 -0.01 0.00 -0.03 0.00 0.00 0.00 17 1 -0.25 0.05 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.29 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.22 0.19 0.13 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.06 0.01 -0.19 0.02 0.00 0.00 0.00 0.00 0.00 22 1 -0.22 -0.19 0.13 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.02 0.09 0.01 0.00 0.00 -0.08 0.00 0.00 -0.01 24 1 0.02 0.03 -0.08 0.01 -0.02 -0.01 0.01 -0.01 -0.01 25 1 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 0.21 26 1 0.01 0.00 0.01 -0.01 -0.01 0.01 0.11 0.17 -0.07 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.82 0.01 -0.46 30 1 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.13 31 1 0.01 0.00 0.01 0.00 0.01 0.00 0.04 -0.06 -0.03 70 71 72 A A A Frequencies -- 3000.9213 3015.1119 3018.4003 Red. masses -- 1.0623 1.0363 1.0696 Frc consts -- 5.6365 5.5508 5.7413 IR Inten -- 64.6798 18.8007 49.6215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 -0.03 0.05 2 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.02 0.02 -0.02 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 -0.01 7 1 0.00 -0.01 0.00 -0.03 -0.05 0.02 -0.04 -0.07 0.02 8 1 0.00 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 0.11 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.01 0.00 12 1 0.01 0.02 -0.01 0.13 0.28 -0.14 -0.03 -0.06 0.03 13 1 0.00 0.00 0.01 0.05 0.01 0.49 -0.01 0.00 -0.09 14 1 0.00 0.00 0.00 -0.39 -0.03 -0.09 0.07 0.01 0.02 15 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.01 0.00 16 1 0.00 0.00 -0.01 -0.05 0.03 -0.47 -0.01 0.00 -0.09 17 1 0.00 0.01 0.00 -0.12 0.25 0.13 -0.03 0.06 0.03 18 1 0.01 0.00 0.00 0.37 -0.03 0.09 0.07 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 23 1 0.00 0.00 0.02 0.00 0.00 0.04 0.01 0.00 -0.15 24 1 0.04 -0.08 -0.03 0.03 -0.05 -0.02 -0.05 0.08 0.04 25 1 -0.04 0.02 0.58 0.00 0.00 -0.03 0.00 0.01 0.13 26 1 0.35 0.57 -0.23 -0.01 -0.01 0.01 -0.18 -0.29 0.11 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.21 -0.01 0.12 -0.01 0.00 0.00 -0.17 0.00 -0.09 30 1 0.02 0.01 -0.25 0.00 0.00 -0.01 0.05 0.05 -0.78 31 1 -0.06 0.09 0.04 0.00 0.01 0.00 -0.16 0.26 0.12 73 74 75 A A A Frequencies -- 3018.7523 3024.7381 3027.8151 Red. masses -- 1.0379 1.0745 1.0485 Frc consts -- 5.5729 5.7923 5.6633 IR Inten -- 36.2787 19.2343 8.9899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.02 -0.02 0.05 -0.01 -0.01 0.03 4 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 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 -0.01 0.00 0.01 0.01 7 1 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.06 -0.11 0.04 8 1 0.00 0.00 0.00 -0.01 0.00 0.06 0.01 0.00 -0.13 9 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.02 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 12 1 0.10 0.23 -0.11 0.03 0.06 -0.03 -0.05 -0.11 0.05 13 1 0.04 0.01 0.39 0.01 0.00 0.08 -0.02 -0.01 -0.21 14 1 -0.33 -0.02 -0.08 -0.06 0.00 -0.01 0.15 0.01 0.04 15 6 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 16 1 0.05 -0.02 0.42 0.01 -0.01 0.13 -0.02 0.01 -0.18 17 1 0.11 -0.24 -0.12 0.03 -0.07 -0.04 -0.05 0.11 0.05 18 1 -0.35 0.03 -0.08 -0.11 0.01 -0.03 0.13 -0.01 0.03 19 6 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.04 20 1 -0.11 -0.20 0.09 0.09 0.18 -0.08 -0.18 -0.33 0.15 21 1 0.30 0.00 0.08 -0.22 0.00 -0.06 0.52 0.00 0.13 22 1 -0.10 0.19 0.09 0.08 -0.14 -0.07 -0.18 0.33 0.16 23 1 0.01 0.00 -0.07 -0.04 -0.02 0.46 -0.01 0.00 0.10 24 1 0.01 -0.02 -0.01 0.10 -0.16 -0.07 0.00 0.00 0.00 25 1 0.00 0.00 0.05 0.03 -0.04 -0.57 0.02 -0.02 -0.32 26 1 -0.05 -0.08 0.03 0.17 0.27 -0.09 0.11 0.18 -0.06 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.00 -0.02 -0.09 0.00 -0.05 -0.04 0.00 -0.02 30 1 0.01 0.01 -0.16 0.02 0.02 -0.29 0.01 0.01 -0.12 31 1 -0.03 0.05 0.03 -0.07 0.11 0.05 -0.05 0.08 0.04 76 77 78 A A A Frequencies -- 3037.6390 3041.4333 3063.5030 Red. masses -- 1.0661 1.0670 1.0948 Frc consts -- 5.7956 5.8152 6.0537 IR Inten -- 28.9406 40.4070 30.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.04 0.06 0.05 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 0.03 0.01 0.02 -0.03 0.00 0.00 0.00 4 6 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.02 0.01 0.02 0.00 7 1 0.22 0.38 -0.15 0.16 0.27 -0.10 -0.16 -0.27 0.09 8 1 -0.05 0.01 0.62 -0.03 0.01 0.40 0.01 0.00 -0.08 9 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.03 -0.01 -0.01 -0.12 0.00 0.00 0.03 14 1 -0.04 0.00 -0.01 0.05 0.00 0.01 0.02 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 16 1 -0.01 0.01 -0.08 -0.01 0.01 -0.10 0.01 -0.01 0.07 17 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.07 0.03 18 1 0.06 0.00 0.02 0.03 0.00 0.01 -0.03 0.00 -0.01 19 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.04 -0.06 0.03 -0.03 -0.06 0.02 0.01 0.01 0.00 21 1 0.05 0.00 0.01 0.18 0.00 0.05 -0.01 0.00 0.00 22 1 0.01 -0.03 -0.01 -0.04 0.07 0.03 0.00 0.00 0.00 23 1 0.03 0.01 -0.37 -0.04 -0.02 0.53 0.00 0.00 -0.03 24 1 -0.14 0.24 0.10 0.20 -0.35 -0.14 -0.02 0.03 0.01 25 1 0.01 -0.01 -0.24 -0.01 0.02 0.25 0.00 0.00 -0.03 26 1 0.12 0.19 -0.07 -0.14 -0.22 0.08 0.01 0.02 -0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 30 1 0.00 0.01 -0.07 0.00 0.01 -0.04 0.02 0.03 -0.34 31 1 0.08 -0.13 -0.06 0.10 -0.16 -0.07 0.43 -0.69 -0.28 79 80 81 A A A Frequencies -- 3070.3786 3071.1326 3073.7383 Red. masses -- 1.1017 1.1024 1.1026 Frc consts -- 6.1192 6.1263 6.1375 IR Inten -- 2.3088 13.8055 6.3967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.02 0.02 0.03 -0.04 -0.05 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 0.01 -0.02 -0.03 0.04 7 1 -0.05 -0.07 0.03 0.05 0.08 -0.03 0.23 0.39 -0.13 8 1 -0.01 0.00 0.08 0.01 0.00 -0.09 0.02 -0.01 -0.37 9 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.01 -0.03 0.01 0.02 -0.03 -0.03 0.00 -0.03 12 1 0.02 0.08 -0.05 -0.11 -0.25 0.11 -0.02 -0.04 0.01 13 1 0.02 0.01 0.35 0.03 0.01 0.25 0.02 0.01 0.27 14 1 0.54 0.03 0.12 -0.01 0.01 -0.01 0.30 0.02 0.06 15 6 0.05 -0.01 0.04 0.02 0.00 0.03 -0.03 0.02 0.00 16 1 -0.03 0.02 -0.39 -0.02 0.02 -0.26 0.00 0.00 0.06 17 1 0.00 0.03 0.02 0.03 -0.06 -0.02 0.08 -0.20 -0.10 18 1 -0.51 0.03 -0.11 -0.26 0.02 -0.05 0.30 -0.02 0.07 19 6 0.01 0.01 0.00 -0.03 -0.01 0.00 0.05 -0.01 -0.01 20 1 -0.03 -0.06 0.03 0.09 0.18 -0.09 -0.07 -0.15 0.07 21 1 -0.05 0.00 -0.01 0.21 0.00 0.06 -0.36 0.00 -0.10 22 1 0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.13 0.25 0.12 23 1 0.01 0.01 -0.18 -0.02 -0.02 0.41 0.00 0.00 0.06 24 1 0.13 -0.21 -0.08 -0.30 0.51 0.18 -0.02 0.03 0.01 25 1 0.00 0.00 -0.05 -0.01 0.01 0.12 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 30 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 0.01 -0.14 31 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.05 -0.08 -0.03 82 83 84 A A A Frequencies -- 3077.2239 3082.7668 3090.7254 Red. masses -- 1.1009 1.0998 1.0994 Frc consts -- 6.1420 6.1581 6.1874 IR Inten -- 97.5082 76.1054 33.6120 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 -0.01 -0.01 0.01 7 1 -0.14 -0.24 0.08 0.13 0.23 -0.08 0.07 0.12 -0.04 8 1 -0.02 0.01 0.32 0.02 -0.01 -0.28 0.01 0.00 -0.11 9 1 0.00 0.00 0.07 0.01 0.00 -0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 -0.04 -0.01 0.00 -0.01 -0.04 -0.05 0.04 12 1 -0.04 -0.08 0.03 0.00 0.00 0.00 0.28 0.65 -0.30 13 1 0.03 0.02 0.41 0.01 0.00 0.10 -0.04 -0.02 -0.24 14 1 0.40 0.02 0.08 0.16 0.01 0.03 0.26 0.00 0.07 15 6 -0.03 -0.01 -0.05 -0.02 0.01 0.00 0.01 -0.01 -0.01 16 1 0.04 -0.03 0.45 0.00 0.00 0.06 0.01 -0.01 0.07 17 1 -0.08 0.17 0.07 0.03 -0.08 -0.04 -0.07 0.17 0.08 18 1 0.35 -0.03 0.07 0.18 -0.01 0.04 -0.04 0.00 -0.01 19 6 -0.01 0.01 0.00 -0.07 -0.01 0.01 -0.01 0.02 0.00 20 1 -0.01 -0.01 0.01 0.19 0.38 -0.18 -0.04 -0.07 0.03 21 1 0.11 0.00 0.03 0.53 0.00 0.15 0.06 0.00 0.02 22 1 0.03 -0.05 -0.03 0.12 -0.27 -0.13 0.08 -0.14 -0.07 23 1 -0.01 -0.01 0.14 0.01 0.01 -0.23 -0.01 -0.01 0.15 24 1 -0.06 0.10 0.03 0.12 -0.21 -0.07 -0.17 0.29 0.11 25 1 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.03 26 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 0.12 0.00 0.01 -0.09 0.00 0.00 -0.02 31 1 -0.05 0.07 0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 85 86 87 A A A Frequencies -- 3093.0077 3095.6809 3824.7148 Red. masses -- 1.0990 1.1004 1.0663 Frc consts -- 6.1945 6.2129 9.1905 IR Inten -- 16.1216 47.2598 21.6629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.17 0.29 -0.10 -0.01 -0.02 0.01 0.00 0.00 0.00 8 1 0.01 -0.01 -0.19 0.01 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 1 -0.09 -0.22 0.10 -0.05 -0.13 0.06 0.00 0.00 0.00 13 1 0.01 0.01 0.07 0.01 0.00 0.05 0.00 0.00 0.00 14 1 -0.10 0.00 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 15 6 0.04 -0.05 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 16 1 0.03 -0.03 0.23 -0.01 0.01 -0.07 0.00 0.00 0.00 17 1 -0.27 0.64 0.31 0.08 -0.20 -0.09 0.00 0.00 0.00 18 1 -0.25 0.01 -0.07 0.08 0.00 0.02 0.00 0.00 0.00 19 6 0.01 0.02 0.00 -0.01 0.09 0.00 0.00 0.00 0.00 20 1 -0.07 -0.12 0.06 -0.28 -0.50 0.24 0.00 0.00 0.00 21 1 -0.04 0.00 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 22 1 0.04 -0.08 -0.04 0.31 -0.56 -0.29 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.00 24 1 0.04 -0.07 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.82 -0.27 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.01 -0.01 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 8 and mass 15.99491 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 -- 915.159161 2720.451326 2920.871773 X 0.999943 0.004447 0.009664 Y -0.004302 0.999878 -0.014995 Z -0.009729 0.014952 0.999841 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09464 0.03184 0.02965 Rotational constants (GHZ): 1.97205 0.66340 0.61788 Zero-point vibrational energy 750067.2 (Joules/Mol) 179.27037 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.54 117.17 255.11 277.75 283.71 (Kelvin) 349.01 367.60 376.62 384.32 404.05 483.09 498.15 551.34 565.61 578.26 635.68 687.74 707.94 760.21 972.40 1092.71 1126.64 1184.45 1185.67 1299.19 1312.11 1337.68 1338.83 1359.60 1377.41 1387.69 1472.69 1478.21 1493.91 1507.29 1549.85 1562.91 1629.94 1649.68 1719.46 1734.01 1791.76 1800.13 1804.12 1831.25 1881.18 1922.38 1927.91 1965.33 1983.80 1987.80 2002.66 2013.10 2018.06 2019.58 2051.80 2060.85 2122.12 2133.05 2141.01 2142.39 2143.18 2147.80 2163.14 2169.11 2176.81 2191.00 4252.53 4280.82 4317.65 4338.07 4342.80 4343.31 4351.92 4356.35 4370.48 4375.94 4407.69 4417.58 4418.67 4422.42 4427.43 4435.41 4446.86 4450.14 4453.99 5502.90 Zero-point correction= 0.285686 (Hartree/Particle) Thermal correction to Energy= 0.298094 Thermal correction to Enthalpy= 0.299038 Thermal correction to Gibbs Free Energy= 0.248368 Sum of electronic and zero-point Energies= -468.202693 Sum of electronic and thermal Energies= -468.190285 Sum of electronic and thermal Enthalpies= -468.189341 Sum of electronic and thermal Free Energies= -468.240011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 187.057 49.319 106.645 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.365 Vibrational 185.279 43.358 35.233 Vibration 1 0.595 1.979 5.032 Vibration 2 0.600 1.962 3.856 Vibration 3 0.628 1.870 2.357 Vibration 4 0.635 1.850 2.198 Vibration 5 0.637 1.844 2.159 Vibration 6 0.659 1.775 1.784 Vibration 7 0.666 1.754 1.692 Vibration 8 0.669 1.743 1.650 Vibration 9 0.672 1.733 1.615 Vibration 10 0.681 1.709 1.529 Vibration 11 0.717 1.604 1.232 Vibration 12 0.724 1.583 1.183 Vibration 13 0.752 1.506 1.027 Vibration 14 0.760 1.485 0.988 Vibration 15 0.768 1.466 0.956 Vibration 16 0.802 1.379 0.821 Vibration 17 0.835 1.299 0.715 Vibration 18 0.848 1.268 0.678 Vibration 19 0.883 1.187 0.591 Q Log10(Q) Ln(Q) Total Bot 0.574098-114 -114.241014 -263.049657 Total V=0 0.146193D+18 17.164926 39.523703 Vib (Bot) 0.775426-128 -128.110460 -294.985235 Vib (Bot) 1 0.461042D+01 0.663741 1.528319 Vib (Bot) 2 0.252827D+01 0.402823 0.927535 Vib (Bot) 3 0.113380D+01 0.054538 0.125578 Vib (Bot) 4 0.103560D+01 0.015193 0.034984 Vib (Bot) 5 0.101228D+01 0.005301 0.012207 Vib (Bot) 6 0.807379D+00 -0.092923 -0.213962 Vib (Bot) 7 0.761887D+00 -0.118109 -0.271957 Vib (Bot) 8 0.741373D+00 -0.129963 -0.299251 Vib (Bot) 9 0.724576D+00 -0.139916 -0.322168 Vib (Bot) 10 0.684316D+00 -0.164743 -0.379335 Vib (Bot) 11 0.554491D+00 -0.256106 -0.589705 Vib (Bot) 12 0.534180D+00 -0.272312 -0.627022 Vib (Bot) 13 0.470776D+00 -0.327186 -0.753373 Vib (Bot) 14 0.455659D+00 -0.341360 -0.786011 Vib (Bot) 15 0.442853D+00 -0.353740 -0.814518 Vib (Bot) 16 0.390701D+00 -0.408155 -0.939811 Vib (Bot) 17 0.350482D+00 -0.455335 -1.048447 Vib (Bot) 18 0.336373D+00 -0.473179 -1.089536 Vib (Bot) 19 0.303142D+00 -0.518354 -1.193554 Vib (V=0) 0.197461D+04 3.295481 7.588124 Vib (V=0) 1 0.513745D+01 0.710748 1.636558 Vib (V=0) 2 0.307724D+01 0.488161 1.124032 Vib (V=0) 3 0.173916D+01 0.240339 0.553400 Vib (V=0) 4 0.164999D+01 0.217481 0.500768 Vib (V=0) 5 0.162903D+01 0.211930 0.487986 Vib (V=0) 6 0.144966D+01 0.161267 0.371332 Vib (V=0) 7 0.141130D+01 0.149620 0.344513 Vib (V=0) 8 0.139422D+01 0.144332 0.332337 Vib (V=0) 9 0.138035D+01 0.139988 0.322335 Vib (V=0) 10 0.134752D+01 0.129535 0.298265 Vib (V=0) 11 0.124663D+01 0.095738 0.220446 Vib (V=0) 12 0.123168D+01 0.090496 0.208375 Vib (V=0) 13 0.118675D+01 0.074360 0.171221 Vib (V=0) 14 0.117648D+01 0.070584 0.162527 Vib (V=0) 15 0.116792D+01 0.067414 0.155225 Vib (V=0) 16 0.113455D+01 0.054822 0.126232 Vib (V=0) 17 0.111060D+01 0.045559 0.104904 Vib (V=0) 18 0.110262D+01 0.042424 0.097686 Vib (V=0) 19 0.108472D+01 0.035317 0.081320 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766962D+08 7.884774 18.155363 Rotational 0.965320D+06 5.984671 13.780215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001043 0.000002530 -0.000004062 2 6 0.000023819 -0.000021131 -0.000006637 3 6 -0.000010438 0.000007153 -0.000008355 4 6 -0.000002986 -0.000004237 -0.000003640 5 6 -0.000012589 -0.000007288 0.000003658 6 6 0.000008544 0.000001367 0.000006418 7 1 0.000001231 0.000002524 -0.000005290 8 1 -0.000000256 0.000005489 0.000000621 9 1 0.000002549 -0.000000829 -0.000002689 10 6 0.000004837 0.000009562 -0.000004459 11 6 -0.000001675 -0.000004279 0.000002148 12 1 0.000001002 0.000000702 0.000004691 13 1 0.000000885 -0.000002349 0.000000132 14 1 0.000003024 0.000001178 0.000002300 15 6 -0.000001576 -0.000000050 0.000008368 16 1 0.000002299 0.000000237 0.000000532 17 1 -0.000001234 0.000004686 -0.000000969 18 1 0.000003103 0.000004442 0.000000086 19 6 0.000001120 -0.000006163 0.000003232 20 1 0.000001569 -0.000001215 0.000004434 21 1 0.000002285 0.000002523 0.000002221 22 1 -0.000002511 0.000002101 0.000000256 23 1 -0.000001443 0.000000102 0.000002262 24 1 0.000001882 -0.000003075 0.000001114 25 1 0.000002841 -0.000005887 -0.000002576 26 1 -0.000001654 -0.000004356 0.000001920 27 8 -0.000015864 0.000019390 0.000010627 28 1 0.000000478 -0.000003479 -0.000008848 29 1 -0.000006280 -0.000001393 -0.000002085 30 1 -0.000000018 0.000000151 -0.000003642 31 1 -0.000003988 0.000001593 -0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023819 RMS 0.000005885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023334 RMS 0.000002453 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 --- 0.00100 0.00245 0.00295 0.00342 0.00356 Eigenvalues --- 0.00436 0.00479 0.00516 0.01441 0.01771 Eigenvalues --- 0.03503 0.03660 0.03773 0.03797 0.03934 Eigenvalues --- 0.04053 0.04267 0.04442 0.04479 0.04536 Eigenvalues --- 0.04547 0.04594 0.04648 0.04698 0.04718 Eigenvalues --- 0.04845 0.05046 0.05251 0.05305 0.05718 Eigenvalues --- 0.06708 0.06872 0.07146 0.07157 0.07336 Eigenvalues --- 0.07754 0.08171 0.08795 0.10996 0.11675 Eigenvalues --- 0.11734 0.11785 0.12347 0.12760 0.13438 Eigenvalues --- 0.13693 0.14054 0.14328 0.15290 0.15317 Eigenvalues --- 0.16850 0.17274 0.17975 0.18469 0.20359 Eigenvalues --- 0.20640 0.22787 0.24221 0.24502 0.25916 Eigenvalues --- 0.26137 0.26165 0.26809 0.27239 0.28291 Eigenvalues --- 0.30496 0.30742 0.31802 0.31940 0.32423 Eigenvalues --- 0.32710 0.32763 0.32772 0.32821 0.32951 Eigenvalues --- 0.33044 0.33080 0.33260 0.33320 0.33412 Eigenvalues --- 0.33780 0.33847 0.34131 0.34221 0.34331 Eigenvalues --- 0.35038 0.52641 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026682 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88104 0.00000 0.00000 0.00000 0.00000 2.88104 R2 2.90026 0.00000 0.00000 0.00000 0.00000 2.90025 R3 2.07070 0.00000 0.00000 0.00000 0.00000 2.07071 R4 2.06558 0.00000 0.00000 0.00001 0.00001 2.06559 R5 2.89128 -0.00001 0.00000 -0.00004 -0.00004 2.89124 R6 2.71556 0.00002 0.00000 0.00011 0.00011 2.71567 R7 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 R8 2.89994 0.00000 0.00000 0.00000 0.00000 2.89993 R9 2.07210 0.00001 0.00000 0.00002 0.00002 2.07212 R10 2.07210 0.00000 0.00000 0.00001 0.00001 2.07211 R11 2.91267 0.00000 0.00000 -0.00001 -0.00001 2.91266 R12 2.06649 0.00000 0.00000 0.00001 0.00001 2.06650 R13 2.06288 0.00000 0.00000 0.00001 0.00001 2.06289 R14 2.91258 -0.00001 0.00000 -0.00004 -0.00004 2.91254 R15 2.07995 0.00000 0.00000 0.00001 0.00001 2.07996 R16 2.96255 0.00000 0.00000 0.00004 0.00004 2.96260 R17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 R18 2.06553 0.00000 0.00000 0.00001 0.00001 2.06554 R19 2.91334 0.00000 0.00000 0.00000 0.00000 2.91335 R20 2.91328 0.00000 0.00000 -0.00002 -0.00002 2.91327 R21 2.90932 0.00000 0.00000 -0.00002 -0.00002 2.90930 R22 2.06215 0.00000 0.00000 0.00001 0.00001 2.06216 R23 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R24 2.06587 0.00000 0.00000 0.00001 0.00001 2.06588 R25 2.06781 0.00000 0.00000 0.00001 0.00001 2.06782 R26 2.06188 0.00000 0.00000 0.00001 0.00001 2.06189 R27 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 R28 2.06350 0.00000 0.00000 0.00001 0.00001 2.06351 R29 2.06672 0.00000 0.00000 0.00001 0.00001 2.06673 R30 2.06321 0.00000 0.00000 0.00001 0.00001 2.06322 R31 1.82064 -0.00001 0.00000 -0.00001 -0.00001 1.82063 A1 1.96602 0.00000 0.00000 -0.00003 -0.00003 1.96599 A2 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A3 1.90147 0.00000 0.00000 -0.00002 -0.00002 1.90144 A4 1.91454 0.00000 0.00000 0.00001 0.00001 1.91455 A5 1.92530 0.00000 0.00000 0.00002 0.00002 1.92532 A6 1.86758 0.00000 0.00000 0.00001 0.00001 1.86759 A7 1.93270 0.00000 0.00000 0.00003 0.00003 1.93273 A8 1.86660 0.00000 0.00000 -0.00003 -0.00003 1.86656 A9 1.90465 0.00000 0.00000 0.00002 0.00002 1.90467 A10 1.95045 0.00000 0.00000 -0.00002 -0.00002 1.95043 A11 1.90882 0.00000 0.00000 0.00005 0.00005 1.90887 A12 1.89961 0.00000 0.00000 -0.00005 -0.00005 1.89956 A13 1.96688 0.00000 0.00000 0.00002 0.00002 1.96690 A14 1.88742 0.00000 0.00000 0.00001 0.00001 1.88743 A15 1.91389 0.00000 0.00000 0.00001 0.00001 1.91390 A16 1.91573 0.00000 0.00000 -0.00003 -0.00003 1.91571 A17 1.92337 0.00000 0.00000 0.00001 0.00001 1.92338 A18 1.85272 0.00000 0.00000 -0.00003 -0.00003 1.85270 A19 1.95413 0.00000 0.00000 -0.00001 -0.00001 1.95412 A20 1.89904 0.00000 0.00000 0.00001 0.00001 1.89905 A21 1.89644 0.00000 0.00000 -0.00001 -0.00001 1.89643 A22 1.91212 0.00000 0.00000 0.00002 0.00002 1.91213 A23 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A24 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A25 1.89836 0.00000 0.00000 0.00001 0.00001 1.89837 A26 1.86572 0.00000 0.00000 0.00000 0.00000 1.86572 A27 1.99260 0.00000 0.00000 0.00001 0.00001 1.99261 A28 1.86698 0.00000 0.00000 0.00004 0.00004 1.86702 A29 1.99381 0.00000 0.00000 -0.00004 -0.00004 1.99376 A30 1.83683 0.00000 0.00000 -0.00002 -0.00002 1.83681 A31 1.95704 0.00000 0.00000 0.00001 0.00001 1.95705 A32 1.89352 0.00000 0.00000 0.00001 0.00001 1.89353 A33 1.89640 0.00000 0.00000 0.00000 0.00000 1.89640 A34 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A35 1.91593 0.00000 0.00000 -0.00001 -0.00001 1.91592 A36 1.86625 0.00000 0.00000 0.00000 0.00000 1.86624 A37 1.91587 0.00000 0.00000 0.00001 0.00001 1.91588 A38 1.91478 0.00000 0.00000 -0.00003 -0.00003 1.91475 A39 1.96109 0.00000 0.00000 -0.00001 -0.00001 1.96108 A40 1.87472 0.00000 0.00000 0.00002 0.00002 1.87474 A41 1.89789 0.00000 0.00000 0.00001 0.00001 1.89790 A42 1.89735 0.00000 0.00000 0.00002 0.00002 1.89737 A43 1.96021 0.00000 0.00000 -0.00001 -0.00001 1.96020 A44 1.94102 0.00000 0.00000 0.00001 0.00001 1.94103 A45 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A46 1.88439 0.00000 0.00000 0.00001 0.00001 1.88441 A47 1.87182 0.00000 0.00000 -0.00002 -0.00002 1.87181 A48 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A49 1.94126 0.00000 0.00000 -0.00001 -0.00001 1.94125 A50 1.95955 0.00000 0.00000 0.00001 0.00001 1.95956 A51 1.92476 0.00000 0.00000 0.00001 0.00001 1.92477 A52 1.88442 0.00000 0.00000 0.00001 0.00001 1.88443 A53 1.87829 0.00000 0.00000 0.00000 0.00000 1.87828 A54 1.87228 0.00000 0.00000 -0.00002 -0.00002 1.87226 A55 1.95296 0.00000 0.00000 -0.00001 -0.00001 1.95295 A56 1.92189 0.00000 0.00000 0.00001 0.00001 1.92190 A57 1.95265 0.00000 0.00000 0.00001 0.00001 1.95266 A58 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 A59 1.88426 0.00000 0.00000 0.00001 0.00001 1.88427 A60 1.87460 0.00000 0.00000 -0.00001 -0.00001 1.87459 A61 1.89659 0.00000 0.00000 -0.00004 -0.00004 1.89655 D1 -0.91489 0.00000 0.00000 0.00003 0.00003 -0.91485 D2 1.21406 0.00000 0.00000 0.00001 0.00001 1.21407 D3 -3.01694 0.00000 0.00000 -0.00006 -0.00006 -3.01700 D4 1.20285 0.00000 0.00000 0.00004 0.00004 1.20288 D5 -2.95139 0.00000 0.00000 0.00001 0.00001 -2.95138 D6 -0.89921 0.00000 0.00000 -0.00005 -0.00005 -0.89926 D7 -3.05715 0.00000 0.00000 0.00004 0.00004 -3.05711 D8 -0.92820 0.00000 0.00000 0.00001 0.00001 -0.92818 D9 1.12398 0.00000 0.00000 -0.00005 -0.00005 1.12393 D10 0.97088 0.00000 0.00000 -0.00001 -0.00001 0.97087 D11 3.11015 0.00000 0.00000 0.00001 0.00001 3.11016 D12 -1.15003 0.00000 0.00000 0.00001 0.00001 -1.15003 D13 -1.13049 0.00000 0.00000 -0.00001 -0.00001 -1.13050 D14 1.00878 0.00000 0.00000 0.00000 0.00000 1.00878 D15 3.03178 0.00000 0.00000 0.00000 0.00000 3.03179 D16 3.09972 0.00000 0.00000 -0.00004 -0.00004 3.09968 D17 -1.04419 0.00000 0.00000 -0.00002 -0.00002 -1.04421 D18 0.97881 0.00000 0.00000 -0.00003 -0.00003 0.97879 D19 0.91628 0.00000 0.00000 -0.00003 -0.00003 0.91624 D20 -1.20454 0.00000 0.00000 -0.00002 -0.00002 -1.20456 D21 3.06566 0.00000 0.00000 0.00000 0.00000 3.06566 D22 -1.16276 0.00000 0.00000 0.00000 0.00000 -1.16276 D23 2.99961 0.00000 0.00000 0.00001 0.00001 2.99962 D24 0.98662 0.00000 0.00000 0.00003 0.00003 0.98666 D25 3.01585 0.00000 0.00000 0.00005 0.00005 3.01589 D26 0.89503 0.00000 0.00000 0.00006 0.00006 0.89509 D27 -1.11795 0.00000 0.00000 0.00008 0.00008 -1.11788 D28 -3.12419 0.00000 0.00000 0.00012 0.00012 -3.12407 D29 -1.00643 0.00000 0.00000 0.00012 0.00012 -1.00631 D30 1.10351 0.00000 0.00000 0.00013 0.00013 1.10365 D31 -0.97022 0.00000 0.00000 0.00004 0.00004 -0.97018 D32 1.14582 0.00000 0.00000 0.00006 0.00006 1.14588 D33 -3.11217 0.00000 0.00000 0.00007 0.00007 -3.11211 D34 1.13444 0.00000 0.00000 0.00006 0.00006 1.13450 D35 -3.03270 0.00000 0.00000 0.00008 0.00008 -3.03263 D36 -1.00751 0.00000 0.00000 0.00008 0.00008 -1.00744 D37 -3.11432 0.00000 0.00000 0.00001 0.00001 -3.11430 D38 -0.99828 0.00000 0.00000 0.00003 0.00003 -0.99824 D39 1.02692 0.00000 0.00000 0.00004 0.00004 1.02695 D40 0.97496 0.00000 0.00000 -0.00001 -0.00001 0.97495 D41 -1.03524 0.00000 0.00000 -0.00006 -0.00006 -1.03530 D42 -3.05883 0.00000 0.00000 -0.00005 -0.00005 -3.05888 D43 -1.13352 0.00000 0.00000 -0.00003 -0.00003 -1.13354 D44 3.13947 0.00000 0.00000 -0.00008 -0.00008 3.13939 D45 1.11587 0.00000 0.00000 -0.00007 -0.00007 1.11581 D46 3.09538 0.00000 0.00000 -0.00004 -0.00004 3.09534 D47 1.08518 0.00000 0.00000 -0.00009 -0.00009 1.08509 D48 -0.93842 0.00000 0.00000 -0.00008 -0.00008 -0.93850 D49 -0.97576 0.00000 0.00000 -0.00003 -0.00003 -0.97579 D50 -3.09302 0.00000 0.00000 -0.00005 -0.00005 -3.09307 D51 1.13390 0.00000 0.00000 -0.00003 -0.00003 1.13387 D52 1.03362 0.00000 0.00000 0.00000 0.00000 1.03362 D53 -1.08364 0.00000 0.00000 -0.00002 -0.00002 -1.08366 D54 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D55 3.05871 0.00000 0.00000 -0.00002 -0.00002 3.05869 D56 0.94145 0.00000 0.00000 -0.00004 -0.00004 0.94141 D57 -1.11481 0.00000 0.00000 -0.00002 -0.00002 -1.11484 D58 1.01517 0.00000 0.00000 -0.00035 -0.00035 1.01482 D59 3.07138 0.00000 0.00000 -0.00035 -0.00035 3.07103 D60 -1.09904 0.00000 0.00000 -0.00036 -0.00036 -1.09940 D61 -3.06770 0.00000 0.00000 -0.00036 -0.00036 -3.06806 D62 -1.01149 0.00000 0.00000 -0.00036 -0.00036 -1.01185 D63 1.10127 0.00000 0.00000 -0.00037 -0.00037 1.10090 D64 -1.02518 0.00000 0.00000 -0.00035 -0.00035 -1.02553 D65 1.03103 0.00000 0.00000 -0.00035 -0.00035 1.03068 D66 -3.13939 0.00000 0.00000 -0.00036 -0.00036 -3.13975 D67 -1.17282 0.00000 0.00000 -0.00024 -0.00024 -1.17306 D68 0.94126 0.00000 0.00000 -0.00022 -0.00022 0.94104 D69 3.02355 0.00000 0.00000 -0.00022 -0.00022 3.02333 D70 3.02940 0.00000 0.00000 -0.00021 -0.00021 3.02919 D71 -1.13970 0.00000 0.00000 -0.00019 -0.00019 -1.13990 D72 0.94259 0.00000 0.00000 -0.00019 -0.00019 0.94240 D73 0.97901 0.00000 0.00000 -0.00025 -0.00025 0.97876 D74 3.09309 0.00000 0.00000 -0.00022 -0.00022 3.09286 D75 -1.10781 0.00000 0.00000 -0.00022 -0.00022 -1.10803 D76 -0.93940 0.00000 0.00000 -0.00016 -0.00016 -0.93955 D77 1.17443 0.00000 0.00000 -0.00014 -0.00014 1.17429 D78 -3.02191 0.00000 0.00000 -0.00015 -0.00015 -3.02206 D79 1.14227 0.00000 0.00000 -0.00016 -0.00016 1.14211 D80 -3.02709 0.00000 0.00000 -0.00015 -0.00015 -3.02724 D81 -0.94025 0.00000 0.00000 -0.00015 -0.00015 -0.94040 D82 -3.09017 0.00000 0.00000 -0.00013 -0.00013 -3.09030 D83 -0.97635 0.00000 0.00000 -0.00012 -0.00012 -0.97646 D84 1.11050 0.00000 0.00000 -0.00012 -0.00012 1.11037 D85 1.06238 0.00000 0.00000 -0.00015 -0.00015 1.06223 D86 -3.13804 0.00000 0.00000 -0.00015 -0.00015 -3.13819 D87 -1.05470 0.00000 0.00000 -0.00016 -0.00016 -1.05486 D88 -1.06211 0.00000 0.00000 -0.00016 -0.00016 -1.06227 D89 1.02065 0.00000 0.00000 -0.00016 -0.00016 1.02049 D90 3.10399 0.00000 0.00000 -0.00017 -0.00017 3.10382 D91 -3.09806 0.00000 0.00000 -0.00019 -0.00019 -3.09825 D92 -1.01530 0.00000 0.00000 -0.00019 -0.00019 -1.01549 D93 1.06804 0.00000 0.00000 -0.00020 -0.00020 1.06784 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-4.623863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5348 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,27) 1.437 -DE/DX = 0.0 ! ! R7 R(2,29) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R9 R(3,25) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0965 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5413 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0916 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5413 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5677 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R18 R(6,8) 1.093 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5417 -DE/DX = 0.0 ! ! R20 R(10,15) 1.5416 -DE/DX = 0.0 ! ! R21 R(10,19) 1.5395 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0912 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0932 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0911 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0932 -DE/DX = 0.0 ! ! R28 R(19,20) 1.092 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0937 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0918 -DE/DX = 0.0 ! ! R31 R(27,28) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6445 -DE/DX = 0.0 ! ! A2 A(2,1,30) 108.0559 -DE/DX = 0.0 ! ! A3 A(2,1,31) 108.9459 -DE/DX = 0.0 ! ! A4 A(6,1,30) 109.695 -DE/DX = 0.0 ! ! A5 A(6,1,31) 110.3114 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.0046 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7353 -DE/DX = 0.0 ! ! A8 A(1,2,27) 106.9481 -DE/DX = 0.0 ! ! A9 A(1,2,29) 109.1284 -DE/DX = 0.0 ! ! A10 A(3,2,27) 111.7523 -DE/DX = 0.0 ! ! A11 A(3,2,29) 109.3675 -DE/DX = 0.0 ! ! A12 A(27,2,29) 108.8397 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6941 -DE/DX = 0.0 ! ! A14 A(2,3,25) 108.141 -DE/DX = 0.0 ! ! A15 A(2,3,26) 109.658 -DE/DX = 0.0 ! ! A16 A(4,3,25) 109.7634 -DE/DX = 0.0 ! ! A17 A(4,3,26) 110.201 -DE/DX = 0.0 ! ! A18 A(25,3,26) 106.1532 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.9635 -DE/DX = 0.0 ! ! A20 A(3,4,23) 108.807 -DE/DX = 0.0 ! ! A21 A(3,4,24) 108.658 -DE/DX = 0.0 ! ! A22 A(5,4,23) 109.5562 -DE/DX = 0.0 ! ! A23 A(5,4,24) 110.8159 -DE/DX = 0.0 ! ! A24 A(23,4,24) 106.8887 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7682 -DE/DX = 0.0 ! ! A26 A(4,5,9) 106.898 -DE/DX = 0.0 ! ! A27 A(4,5,10) 114.1676 -DE/DX = 0.0 ! ! A28 A(6,5,9) 106.9699 -DE/DX = 0.0 ! ! A29 A(6,5,10) 114.2367 -DE/DX = 0.0 ! ! A30 A(9,5,10) 105.2426 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1303 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.4907 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.6556 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.6997 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.7746 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.9281 -DE/DX = 0.0 ! ! A37 A(5,10,11) 109.7715 -DE/DX = 0.0 ! ! A38 A(5,10,15) 109.7088 -DE/DX = 0.0 ! ! A39 A(5,10,19) 112.3622 -DE/DX = 0.0 ! ! A40 A(11,10,15) 107.4136 -DE/DX = 0.0 ! ! A41 A(11,10,19) 108.741 -DE/DX = 0.0 ! ! A42 A(15,10,19) 108.7102 -DE/DX = 0.0 ! ! A43 A(10,11,12) 112.3115 -DE/DX = 0.0 ! ! A44 A(10,11,13) 111.2122 -DE/DX = 0.0 ! ! A45 A(10,11,14) 110.2904 -DE/DX = 0.0 ! ! A46 A(12,11,13) 107.9677 -DE/DX = 0.0 ! ! A47 A(12,11,14) 107.2476 -DE/DX = 0.0 ! ! A48 A(13,11,14) 107.6096 -DE/DX = 0.0 ! ! A49 A(10,15,16) 111.2258 -DE/DX = 0.0 ! ! A50 A(10,15,17) 112.274 -DE/DX = 0.0 ! ! A51 A(10,15,18) 110.2808 -DE/DX = 0.0 ! ! A52 A(16,15,17) 107.9693 -DE/DX = 0.0 ! ! A53 A(16,15,18) 107.6178 -DE/DX = 0.0 ! ! A54 A(17,15,18) 107.2736 -DE/DX = 0.0 ! ! A55 A(10,19,20) 111.8965 -DE/DX = 0.0 ! ! A56 A(10,19,21) 110.1162 -DE/DX = 0.0 ! ! A57 A(10,19,22) 111.8785 -DE/DX = 0.0 ! ! A58 A(20,19,21) 107.3713 -DE/DX = 0.0 ! ! A59 A(20,19,22) 107.96 -DE/DX = 0.0 ! ! A60 A(21,19,22) 107.4067 -DE/DX = 0.0 ! ! A61 A(2,27,28) 108.6669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.4191 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 69.5606 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -172.8581 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 68.9181 -DE/DX = 0.0 ! ! D5 D(30,1,2,27) -169.1021 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) -51.5208 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -175.1615 -DE/DX = 0.0 ! ! D8 D(31,1,2,27) -53.1818 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 64.3995 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.6271 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.1985 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.8919 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -64.7726 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 57.7989 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 173.7084 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 177.6009 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.8277 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 56.0818 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.4988 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -69.0149 -DE/DX = 0.0 ! ! D21 D(1,2,3,26) 175.6496 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) -66.6214 -DE/DX = 0.0 ! ! D23 D(27,2,3,25) 171.865 -DE/DX = 0.0 ! ! D24 D(27,2,3,26) 56.5294 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 172.7952 -DE/DX = 0.0 ! ! D26 D(29,2,3,25) 51.2816 -DE/DX = 0.0 ! ! D27 D(29,2,3,26) -64.054 -DE/DX = 0.0 ! ! D28 D(1,2,27,28) -179.0028 -DE/DX = 0.0 ! ! D29 D(3,2,27,28) -57.6643 -DE/DX = 0.0 ! ! D30 D(29,2,27,28) 63.2266 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -55.5895 -DE/DX = 0.0 ! ! D32 D(2,3,4,23) 65.6506 -DE/DX = 0.0 ! ! D33 D(2,3,4,24) -178.3145 -DE/DX = 0.0 ! ! D34 D(25,3,4,5) 64.9986 -DE/DX = 0.0 ! ! D35 D(25,3,4,23) -173.7612 -DE/DX = 0.0 ! ! D36 D(25,3,4,24) -57.7263 -DE/DX = 0.0 ! ! D37 D(26,3,4,5) -178.4372 -DE/DX = 0.0 ! ! D38 D(26,3,4,23) -57.197 -DE/DX = 0.0 ! ! D39 D(26,3,4,24) 58.8379 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 55.8612 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -59.3147 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -175.2583 -DE/DX = 0.0 ! ! D43 D(23,4,5,6) -64.9457 -DE/DX = 0.0 ! ! D44 D(23,4,5,9) 179.8785 -DE/DX = 0.0 ! ! D45 D(23,4,5,10) 63.9348 -DE/DX = 0.0 ! ! D46 D(24,4,5,6) 177.3522 -DE/DX = 0.0 ! ! D47 D(24,4,5,9) 62.1763 -DE/DX = 0.0 ! ! D48 D(24,4,5,10) -53.7674 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -55.9072 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -177.2171 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 64.9678 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 59.2221 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -62.0879 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -179.903 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 175.2509 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) 53.941 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) -63.8741 -DE/DX = 0.0 ! ! D58 D(4,5,10,11) 58.1651 -DE/DX = 0.0 ! ! D59 D(4,5,10,15) 175.9771 -DE/DX = 0.0 ! ! D60 D(4,5,10,19) -62.9703 -DE/DX = 0.0 ! ! D61 D(6,5,10,11) -175.7662 -DE/DX = 0.0 ! ! D62 D(6,5,10,15) -57.9542 -DE/DX = 0.0 ! ! D63 D(6,5,10,19) 63.0984 -DE/DX = 0.0 ! ! D64 D(9,5,10,11) -58.7382 -DE/DX = 0.0 ! ! D65 D(9,5,10,15) 59.0737 -DE/DX = 0.0 ! ! D66 D(9,5,10,19) -179.8736 -DE/DX = 0.0 ! ! D67 D(5,10,11,12) -67.1977 -DE/DX = 0.0 ! ! D68 D(5,10,11,13) 53.9301 -DE/DX = 0.0 ! ! D69 D(5,10,11,14) 173.2367 -DE/DX = 0.0 ! ! D70 D(15,10,11,12) 173.572 -DE/DX = 0.0 ! ! D71 D(15,10,11,13) -65.3002 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 54.0064 -DE/DX = 0.0 ! ! D73 D(19,10,11,12) 56.093 -DE/DX = 0.0 ! ! D74 D(19,10,11,13) 177.2208 -DE/DX = 0.0 ! ! D75 D(19,10,11,14) -63.4726 -DE/DX = 0.0 ! ! D76 D(5,10,15,16) -53.8234 -DE/DX = 0.0 ! ! D77 D(5,10,15,17) 67.2899 -DE/DX = 0.0 ! ! D78 D(5,10,15,18) -173.1428 -DE/DX = 0.0 ! ! D79 D(11,10,15,16) 65.447 -DE/DX = 0.0 ! ! D80 D(11,10,15,17) -173.4396 -DE/DX = 0.0 ! ! D81 D(11,10,15,18) -53.8724 -DE/DX = 0.0 ! ! D82 D(19,10,15,16) -177.0539 -DE/DX = 0.0 ! ! D83 D(19,10,15,17) -55.9405 -DE/DX = 0.0 ! ! D84 D(19,10,15,18) 63.6268 -DE/DX = 0.0 ! ! D85 D(5,10,19,20) 60.87 -DE/DX = 0.0 ! ! D86 D(5,10,19,21) -179.7965 -DE/DX = 0.0 ! ! D87 D(5,10,19,22) -60.43 -DE/DX = 0.0 ! ! D88 D(11,10,19,20) -60.8545 -DE/DX = 0.0 ! ! D89 D(11,10,19,21) 58.4791 -DE/DX = 0.0 ! ! D90 D(11,10,19,22) 177.8456 -DE/DX = 0.0 ! ! D91 D(15,10,19,20) -177.506 -DE/DX = 0.0 ! ! D92 D(15,10,19,21) -58.1724 -DE/DX = 0.0 ! ! 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9,-0.00022280,-0.00095887,0.00044872,0.00076669,0.00304226,0.00000588, 0.00032705,0.00048998,0.00036142,0.00019975,0.00121486,0.01044050,-0.0 0012229,0.00343728,0.08563261,-0.00860122,0.08275812\\-0.00000104,-0.0 0000253,0.00000406,-0.00002382,0.00002113,0.00000664,0.00001044,-0.000 00715,0.00000835,0.00000299,0.00000424,0.00000364,0.00001259,0.0000072 9,-0.00000366,-0.00000854,-0.00000137,-0.00000642,-0.00000123,-0.00000 252,0.00000529,0.00000026,-0.00000549,-0.00000062,-0.00000255,0.000000 83,0.00000269,-0.00000484,-0.00000956,0.00000446,0.00000168,0.00000428 ,-0.00000215,-0.00000100,-0.00000070,-0.00000469,-0.00000088,0.0000023 5,-0.00000013,-0.00000302,-0.00000118,-0.00000230,0.00000158,0.0000000 5,-0.00000837,-0.00000230,-0.00000024,-0.00000053,0.00000123,-0.000004 69,0.00000097,-0.00000310,-0.00000444,-0.00000009,-0.00000112,0.000006 16,-0.00000323,-0.00000157,0.00000122,-0.00000443,-0.00000228,-0.00000 252,-0.00000222,0.00000251,-0.00000210,-0.00000026,0.00000144,-0.00000 010,-0.00000226,-0.00000188,0.00000308,-0.00000111,-0.00000284,0.00000 589,0.00000258,0.00000165,0.00000436,-0.00000192,0.00001586,-0.0000193 9,-0.00001063,-0.00000048,0.00000348,0.00000885,0.00000628,0.00000139, 0.00000209,0.00000002,-0.00000015,0.00000364,0.00000399,-0.00000159,0. 00000177\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 3 hours 30 minutes 42.6 seconds. File lengths (MBytes): RWF= 457 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 22:42:13 2019.