Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/109535/Gau-20051.inp" -scrdir="/scratch/webmo-13362/109535/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20052. 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 20-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------- 4. 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 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 C 2 B15 1 A14 6 D13 0 C 16 B16 2 A15 1 D14 0 H 17 B17 16 A16 2 D15 0 H 17 B18 16 A17 2 D16 0 H 17 B19 16 A18 2 D17 0 C 16 B20 2 A19 1 D18 0 H 21 B21 16 A20 2 D19 0 H 21 B22 16 A21 2 D20 0 H 21 B23 16 A22 2 D21 0 C 16 B24 2 A23 1 D22 0 H 25 B25 16 A24 2 D23 0 H 25 B26 16 A25 2 D24 0 H 25 B27 16 A26 2 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54749 B2 1.54749 B3 1.54507 B4 1.53452 B5 1.54507 B6 1.09005 B7 1.1335 B8 1.11898 B9 1.41023 B10 0.94125 B11 1.09005 B12 1.1335 B13 1.12625 B14 1.08571 B15 1.56054 B16 1.54949 B17 1.11251 B18 1.11394 B19 1.11394 B20 1.54949 B21 1.11251 B22 1.11394 B23 1.11394 B24 1.54305 B25 1.11628 B26 1.11393 B27 1.11628 B28 1.11671 B29 1.12625 B30 1.08571 A1 108.14761 A2 111.45418 A3 111.32619 A4 111.45418 A5 110.10502 A6 108.60887 A7 109.73131 A8 110.50704 A9 108.03134 A10 110.51616 A11 108.79764 A12 106.17033 A13 109.99946 A14 114.11577 A15 110.57313 A16 112.50755 A17 111.43013 A18 111.58 A19 110.57313 A20 112.50755 A21 111.58 A22 111.43013 A23 112.7365 A24 111.97653 A25 111.0479 A26 111.97653 A27 106.93577 A28 109.66308 A29 111.21363 D1 -57.40546 D2 58.03161 D3 57.40546 D4 64.89448 D5 -177.79703 D6 176.67404 D7 -66.29178 D8 60.92989 D9 66.76356 D10 -175.5799 D11 177.39746 D12 -65.80086 D13 -174.43799 D14 58.63469 D15 -68.54111 D16 53.01526 D17 172.85572 D18 176.3165 D19 68.54111 D20 -172.85572 D21 -53.01526 D22 -62.52441 D23 61.44324 D24 -180. D25 -61.44324 D26 -57.44509 D27 174.67521 D28 -65.73691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5475 estimate D2E/DX2 ! ! R2 R(1,6) 1.5451 estimate D2E/DX2 ! ! R3 R(1,30) 1.1263 estimate D2E/DX2 ! ! R4 R(1,31) 1.0857 estimate D2E/DX2 ! ! R5 R(2,3) 1.5475 estimate D2E/DX2 ! ! R6 R(2,16) 1.5605 estimate D2E/DX2 ! ! R7 R(2,29) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5451 estimate D2E/DX2 ! ! R9 R(3,14) 1.1263 estimate D2E/DX2 ! ! R10 R(3,15) 1.0857 estimate D2E/DX2 ! ! R11 R(4,5) 1.5345 estimate D2E/DX2 ! ! R12 R(4,12) 1.0901 estimate D2E/DX2 ! ! R13 R(4,13) 1.1335 estimate D2E/DX2 ! ! R14 R(5,6) 1.5345 estimate D2E/DX2 ! ! R15 R(5,9) 1.119 estimate D2E/DX2 ! ! R16 R(5,10) 1.4102 estimate D2E/DX2 ! ! R17 R(6,7) 1.0901 estimate D2E/DX2 ! ! R18 R(6,8) 1.1335 estimate D2E/DX2 ! ! R19 R(10,11) 0.9412 estimate D2E/DX2 ! ! R20 R(16,17) 1.5495 estimate D2E/DX2 ! ! R21 R(16,21) 1.5495 estimate D2E/DX2 ! ! R22 R(16,25) 1.543 estimate D2E/DX2 ! ! R23 R(17,18) 1.1125 estimate D2E/DX2 ! ! R24 R(17,19) 1.1139 estimate D2E/DX2 ! ! R25 R(17,20) 1.1139 estimate D2E/DX2 ! ! R26 R(21,22) 1.1125 estimate D2E/DX2 ! ! R27 R(21,23) 1.1139 estimate D2E/DX2 ! ! R28 R(21,24) 1.1139 estimate D2E/DX2 ! ! R29 R(25,26) 1.1163 estimate D2E/DX2 ! ! R30 R(25,27) 1.1139 estimate D2E/DX2 ! ! R31 R(25,28) 1.1163 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4542 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.6631 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.2136 estimate D2E/DX2 ! ! A4 A(6,1,30) 106.1703 estimate D2E/DX2 ! ! A5 A(6,1,31) 109.9995 estimate D2E/DX2 ! ! A6 A(30,1,31) 108.1618 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.1476 estimate D2E/DX2 ! ! A8 A(1,2,16) 114.1158 estimate D2E/DX2 ! ! A9 A(1,2,29) 106.9358 estimate D2E/DX2 ! ! A10 A(3,2,16) 114.1158 estimate D2E/DX2 ! ! A11 A(3,2,29) 106.9358 estimate D2E/DX2 ! ! A12 A(16,2,29) 106.098 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.4542 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.6631 estimate D2E/DX2 ! ! A15 A(2,3,15) 111.2136 estimate D2E/DX2 ! ! A16 A(4,3,14) 106.1703 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.9995 estimate D2E/DX2 ! ! A18 A(14,3,15) 108.1618 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.3262 estimate D2E/DX2 ! ! A20 A(3,4,12) 110.105 estimate D2E/DX2 ! ! A21 A(3,4,13) 108.6089 estimate D2E/DX2 ! ! A22 A(5,4,12) 110.5162 estimate D2E/DX2 ! ! A23 A(5,4,13) 108.7976 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.3742 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.8974 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.7313 estimate D2E/DX2 ! ! A27 A(4,5,10) 110.507 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.7313 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.507 estimate D2E/DX2 ! ! A30 A(9,5,10) 106.4065 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.3262 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.105 estimate D2E/DX2 ! ! A33 A(1,6,8) 108.6089 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.5162 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.7976 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.3742 estimate D2E/DX2 ! ! A37 A(5,10,11) 108.0313 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.5731 estimate D2E/DX2 ! ! A39 A(2,16,21) 110.5731 estimate D2E/DX2 ! ! A40 A(2,16,25) 112.7365 estimate D2E/DX2 ! ! A41 A(17,16,21) 106.4818 estimate D2E/DX2 ! ! A42 A(17,16,25) 108.1171 estimate D2E/DX2 ! ! A43 A(21,16,25) 108.1171 estimate D2E/DX2 ! ! A44 A(16,17,18) 112.5076 estimate D2E/DX2 ! ! A45 A(16,17,19) 111.4301 estimate D2E/DX2 ! ! A46 A(16,17,20) 111.58 estimate D2E/DX2 ! ! A47 A(18,17,19) 108.0703 estimate D2E/DX2 ! ! A48 A(18,17,20) 105.6927 estimate D2E/DX2 ! ! A49 A(19,17,20) 107.2377 estimate D2E/DX2 ! ! A50 A(16,21,22) 112.5076 estimate D2E/DX2 ! ! A51 A(16,21,23) 111.58 estimate D2E/DX2 ! ! A52 A(16,21,24) 111.4301 estimate D2E/DX2 ! ! A53 A(22,21,23) 105.6927 estimate D2E/DX2 ! ! A54 A(22,21,24) 108.0703 estimate D2E/DX2 ! ! A55 A(23,21,24) 107.2377 estimate D2E/DX2 ! ! A56 A(16,25,26) 111.9765 estimate D2E/DX2 ! ! A57 A(16,25,27) 111.0479 estimate D2E/DX2 ! ! A58 A(16,25,28) 111.9765 estimate D2E/DX2 ! ! A59 A(26,25,27) 106.2193 estimate D2E/DX2 ! ! A60 A(26,25,28) 109.0801 estimate D2E/DX2 ! ! A61 A(27,25,28) 106.2193 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.4055 estimate D2E/DX2 ! ! D2 D(6,1,2,16) -174.438 estimate D2E/DX2 ! ! D3 D(6,1,2,29) -57.4451 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 174.6752 estimate D2E/DX2 ! ! D5 D(30,1,2,16) -57.1682 estimate D2E/DX2 ! ! D6 D(30,1,2,29) 59.8247 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -65.7369 estimate D2E/DX2 ! ! D8 D(31,1,2,16) 62.4196 estimate D2E/DX2 ! ! D9 D(31,1,2,29) 179.4125 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -58.0316 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 64.8945 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -177.797 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -177.3975 estimate D2E/DX2 ! ! D14 D(30,1,6,7) -54.4714 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 62.8371 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 65.8009 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -171.2731 estimate D2E/DX2 ! ! D18 D(31,1,6,8) -53.9646 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.4055 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -174.6752 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 65.7369 estimate D2E/DX2 ! ! D22 D(16,2,3,4) 174.438 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 57.1682 estimate D2E/DX2 ! ! D24 D(16,2,3,15) -62.4196 estimate D2E/DX2 ! ! D25 D(29,2,3,4) 57.4451 estimate D2E/DX2 ! ! D26 D(29,2,3,14) -59.8247 estimate D2E/DX2 ! ! D27 D(29,2,3,15) -179.4125 estimate D2E/DX2 ! ! D28 D(1,2,16,17) 58.6347 estimate D2E/DX2 ! ! D29 D(1,2,16,21) 176.3165 estimate D2E/DX2 ! ! D30 D(1,2,16,25) -62.5244 estimate D2E/DX2 ! ! D31 D(3,2,16,17) -176.3165 estimate D2E/DX2 ! ! D32 D(3,2,16,21) -58.6347 estimate D2E/DX2 ! ! D33 D(3,2,16,25) 62.5244 estimate D2E/DX2 ! ! D34 D(29,2,16,17) -58.8409 estimate D2E/DX2 ! ! D35 D(29,2,16,21) 58.8409 estimate D2E/DX2 ! ! D36 D(29,2,16,25) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 58.0316 estimate D2E/DX2 ! ! D38 D(2,3,4,12) -64.8945 estimate D2E/DX2 ! ! D39 D(2,3,4,13) 177.797 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 177.3975 estimate D2E/DX2 ! ! D41 D(14,3,4,12) 54.4714 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -62.8371 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -65.8009 estimate D2E/DX2 ! ! D44 D(15,3,4,12) 171.2731 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 53.9646 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -55.9265 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -176.674 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 66.2918 estimate D2E/DX2 ! ! D49 D(12,4,5,6) 66.7636 estimate D2E/DX2 ! ! D50 D(12,4,5,9) -53.984 estimate D2E/DX2 ! ! D51 D(12,4,5,10) -171.0182 estimate D2E/DX2 ! ! D52 D(13,4,5,6) -175.5799 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 63.6725 estimate D2E/DX2 ! ! D54 D(13,4,5,10) -53.3616 estimate D2E/DX2 ! ! D55 D(4,5,6,1) 55.9265 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -66.7636 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 175.5799 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 176.674 estimate D2E/DX2 ! ! D59 D(9,5,6,7) 53.984 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -63.6725 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -66.2918 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 171.0182 estimate D2E/DX2 ! ! D63 D(10,5,6,8) 53.3616 estimate D2E/DX2 ! ! D64 D(4,5,10,11) -60.9299 estimate D2E/DX2 ! ! D65 D(6,5,10,11) 60.9299 estimate D2E/DX2 ! ! D66 D(9,5,10,11) 180.0 estimate D2E/DX2 ! ! D67 D(2,16,17,18) -68.5411 estimate D2E/DX2 ! ! D68 D(2,16,17,19) 53.0153 estimate D2E/DX2 ! ! D69 D(2,16,17,20) 172.8557 estimate D2E/DX2 ! ! D70 D(21,16,17,18) 171.295 estimate D2E/DX2 ! ! D71 D(21,16,17,19) -67.1486 estimate D2E/DX2 ! ! D72 D(21,16,17,20) 52.6918 estimate D2E/DX2 ! ! D73 D(25,16,17,18) 55.3185 estimate D2E/DX2 ! ! D74 D(25,16,17,19) 176.8748 estimate D2E/DX2 ! ! D75 D(25,16,17,20) -63.2847 estimate D2E/DX2 ! ! D76 D(2,16,21,22) 68.5411 estimate D2E/DX2 ! ! D77 D(2,16,21,23) -172.8557 estimate D2E/DX2 ! ! D78 D(2,16,21,24) -53.0153 estimate D2E/DX2 ! ! D79 D(17,16,21,22) -171.295 estimate D2E/DX2 ! ! D80 D(17,16,21,23) -52.6918 estimate D2E/DX2 ! ! D81 D(17,16,21,24) 67.1486 estimate D2E/DX2 ! ! D82 D(25,16,21,22) -55.3185 estimate D2E/DX2 ! ! D83 D(25,16,21,23) 63.2847 estimate D2E/DX2 ! ! D84 D(25,16,21,24) -176.8748 estimate D2E/DX2 ! ! D85 D(2,16,25,26) 61.4432 estimate D2E/DX2 ! ! D86 D(2,16,25,27) 180.0 estimate D2E/DX2 ! ! D87 D(2,16,25,28) -61.4432 estimate D2E/DX2 ! ! D88 D(17,16,25,26) -61.1038 estimate D2E/DX2 ! ! D89 D(17,16,25,27) 57.4529 estimate D2E/DX2 ! ! D90 D(17,16,25,28) 176.0097 estimate D2E/DX2 ! ! D91 D(21,16,25,26) -176.0097 estimate D2E/DX2 ! ! D92 D(21,16,25,27) -57.4529 estimate D2E/DX2 ! ! D93 D(21,16,25,28) 61.1038 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.547490 3 6 0 1.470514 0.000000 2.029481 4 6 0 2.248800 -1.211533 1.469385 5 6 0 2.225228 -1.229101 -0.064857 6 6 0 0.774645 -1.211533 -0.565121 7 1 0 0.267140 -2.138501 -0.297951 8 1 0 0.779281 -1.142129 -1.696484 9 1 0 2.743175 -2.147252 -0.440149 10 8 0 2.939714 -0.128991 -0.582557 11 1 0 2.521943 0.658272 -0.279849 12 1 0 1.836849 -2.138501 1.868431 13 1 0 3.325329 -1.142129 1.817361 14 1 0 1.501725 -0.098423 3.150988 15 1 0 1.973378 0.922739 1.756616 16 6 0 -0.879976 1.119997 2.185100 17 6 0 -2.351611 0.988094 1.718409 18 1 0 -2.478346 1.221585 0.638089 19 1 0 -2.745281 -0.038265 1.898584 20 1 0 -3.018348 1.697196 2.260156 21 6 0 -0.894864 0.988094 3.728890 22 1 0 0.092244 1.221585 4.185804 23 1 0 -1.617329 1.697196 4.193726 24 1 0 -1.188691 -0.038265 4.046860 25 6 0 -0.389180 2.539027 1.829481 26 1 0 -0.421292 2.728827 0.729927 27 1 0 -1.036119 3.315286 2.298237 28 1 0 0.645677 2.728827 2.202469 29 1 0 -0.448946 -0.969361 1.872786 30 1 0 -1.055999 -0.098423 -0.378970 31 1 0 0.415917 0.922739 -0.392862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547490 0.000000 3 C 2.506233 1.547490 0.000000 4 C 2.946864 2.555585 1.545073 0.000000 5 C 2.542938 3.010314 2.542938 1.534524 0.000000 6 C 1.545073 2.555585 2.946864 2.512439 1.534524 7 H 2.175621 2.837288 3.382046 2.812423 2.171508 8 H 2.188560 3.526344 3.957913 3.490993 2.181864 9 H 3.511329 4.010787 3.511329 2.183185 1.118980 10 O 2.999655 3.632583 2.999655 2.420687 1.410229 11 H 2.621418 3.183188 2.621418 2.574995 1.922612 12 H 3.382046 2.837288 2.175621 1.090051 2.171508 13 H 3.957913 3.526344 2.188560 1.133499 2.181864 14 H 3.491933 2.199107 1.126250 2.150564 3.484759 15 H 2.798458 2.188470 1.085714 2.171054 2.830478 16 C 2.608336 1.560544 2.608336 3.967055 4.496983 17 C 3.075603 2.556485 3.960017 5.105306 5.389197 18 H 2.835776 2.908862 4.361391 5.381173 5.350102 19 H 3.338061 2.767905 4.218000 5.147972 5.475321 20 H 4.135119 3.535363 4.804536 6.068680 6.439254 21 C 3.960017 2.556485 3.075603 4.452679 5.389197 22 H 4.361391 2.908862 2.835776 4.236712 5.350102 23 H 4.804536 3.535363 4.135119 5.552450 6.439254 24 H 4.218000 2.767905 3.338061 4.453794 5.475321 25 C 3.153589 2.584113 3.153589 4.599490 4.962100 26 H 2.856007 2.879651 3.565707 4.816910 4.827104 27 H 4.164920 3.553630 4.164920 5.654183 6.072236 28 H 3.565707 2.879651 2.856007 4.316694 4.827104 29 H 2.156047 1.116705 2.156047 2.738469 3.312571 30 H 1.126250 2.199107 3.491933 3.946787 3.484759 31 H 1.085714 2.188470 2.798458 3.373802 2.830478 6 7 8 9 10 6 C 0.000000 7 H 1.090051 0.000000 8 H 1.133499 1.791910 0.000000 9 H 2.183185 2.480130 2.538805 0.000000 10 O 2.420687 3.355858 2.633392 2.032803 0.000000 11 H 2.574995 3.592548 2.878396 2.818795 0.941247 12 H 2.812423 2.675293 3.849652 2.480130 3.355858 13 H 3.490993 3.849652 4.339294 2.538805 2.633392 14 H 3.946787 4.193006 5.010911 4.316847 4.001013 15 H 3.373802 4.062472 4.196837 3.852689 2.740743 16 C 3.967055 4.254319 4.789263 5.540224 4.879542 17 C 4.452679 4.549634 5.099199 6.359765 5.877112 18 H 4.236712 4.438924 4.652903 6.306817 5.715715 19 H 4.453794 4.279070 5.154179 6.327768 6.203503 20 H 5.552450 5.661353 6.175658 7.434150 6.849415 21 C 5.105306 5.228891 6.064264 6.359765 5.877112 22 H 5.381173 5.605785 6.376556 6.306817 5.715715 23 H 6.068680 6.199916 6.964200 7.434150 6.849415 24 H 5.147972 5.040616 6.170691 6.327768 6.203503 25 C 4.599490 5.180347 5.229593 6.076519 4.900794 26 H 4.316694 5.022086 4.723679 5.929508 4.602835 27 H 5.654183 6.179197 6.254760 7.184786 5.997438 28 H 4.816910 5.485095 5.495815 5.929508 4.602835 29 H 2.738469 2.567443 3.778634 4.114211 4.268249 30 H 2.150564 2.432937 2.488657 4.316847 4.001013 31 H 2.171054 3.066323 2.468834 3.852689 2.740743 11 12 13 14 15 11 H 0.000000 12 H 3.592548 0.000000 13 H 2.878396 1.791910 0.000000 14 H 3.658426 2.432937 2.488657 0.000000 15 H 2.125572 3.066323 2.468834 1.791508 0.000000 16 C 4.226372 4.254319 4.789263 2.844291 2.892082 17 C 5.277627 5.228891 6.064264 4.252176 4.325651 18 H 5.114960 5.605785 6.376556 4.888563 4.599810 19 H 5.742332 5.040616 6.170691 4.428227 4.817616 20 H 6.182703 6.199916 6.964200 4.944583 5.076482 21 C 5.277627 4.549634 5.099199 2.694092 3.481515 22 H 5.114960 4.438924 4.652903 2.190868 3.086896 23 H 6.182703 5.661353 6.175658 3.747006 4.408227 24 H 5.742332 4.279070 5.154179 2.836291 4.020874 25 C 4.057234 5.180347 5.229593 3.504005 2.863455 26 H 3.737576 5.485095 5.495815 4.189615 3.170250 27 H 5.134789 6.179197 6.254760 4.338346 3.882616 28 H 3.737576 5.022086 4.723679 3.102555 2.285503 29 H 4.013628 2.567443 3.778634 2.489468 3.075905 30 H 3.658426 4.193006 5.010911 4.359193 3.844558 31 H 2.125572 4.062472 4.196837 3.844558 2.654418 16 17 18 19 20 16 C 0.000000 17 C 1.549486 0.000000 18 H 2.226735 1.112507 0.000000 19 H 2.214277 1.113936 1.802033 0.000000 20 H 2.216174 1.113936 1.774517 1.793635 0.000000 21 C 1.549486 2.482769 3.480658 2.797763 2.677534 22 H 2.226735 3.480658 4.381120 3.856183 3.689189 23 H 2.216174 2.677534 3.689189 3.090596 2.387792 24 H 2.214277 2.797763 3.856183 2.652934 3.090596 25 C 1.543047 2.503770 2.742204 3.492624 2.794045 26 H 2.217263 2.780895 2.551800 3.797826 3.185995 27 H 2.203741 2.735424 3.036395 3.785138 2.559082 28 H 2.217263 3.499743 3.805073 4.387225 3.806925 29 H 2.156095 2.734154 3.231592 2.478056 3.723226 30 H 2.844291 2.694092 2.190868 2.836291 3.747006 31 H 2.892082 3.481515 3.086896 4.020874 4.408227 21 22 23 24 25 21 C 0.000000 22 H 1.112507 0.000000 23 H 1.113936 1.774517 0.000000 24 H 1.113936 1.802033 1.793635 0.000000 25 C 2.503770 2.742204 2.794045 3.492624 0.000000 26 H 3.499743 3.805073 3.806925 4.387225 1.116277 27 H 2.735424 3.036395 2.559082 3.785138 1.113930 28 H 2.780895 2.551800 3.185995 3.797826 1.116277 29 H 2.734154 3.231592 3.723226 2.478056 3.509165 30 H 4.252176 4.888563 4.944583 4.428227 3.504005 31 H 4.325651 4.599810 5.076482 4.817616 2.863455 26 27 28 29 30 26 H 0.000000 27 H 1.783689 0.000000 28 H 1.818462 1.783689 0.000000 29 H 3.870851 4.345571 3.870851 0.000000 30 H 3.102555 4.338346 4.189615 2.489468 0.000000 31 H 2.285503 3.882616 3.170250 3.075905 1.791508 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001216 -0.416872 1.253117 2 6 0 0.447329 0.372579 0.000000 3 6 0 -0.001216 -0.416872 -1.253117 4 6 0 0.578479 -1.849071 -1.256220 5 6 0 0.158479 -2.623845 0.000000 6 6 0 0.578479 -1.849071 1.256220 7 1 0 1.664898 -1.813383 1.337646 8 1 0 0.188352 -2.395212 2.169647 9 1 0 0.640799 -3.633539 0.000000 10 8 0 -1.233897 -2.847536 0.000000 11 1 0 -1.663527 -2.010061 0.000000 12 1 0 1.664898 -1.813383 -1.337646 13 1 0 0.188352 -2.395212 -2.169647 14 1 0 0.396946 0.084668 -2.179596 15 1 0 -1.083752 -0.454286 -1.327209 16 6 0 0.010367 1.870699 0.000000 17 6 0 0.578479 2.603583 1.241384 18 1 0 0.113032 2.257034 2.190560 19 1 0 1.680562 2.465643 1.326467 20 1 0 0.385686 3.699681 1.193896 21 6 0 0.578479 2.603583 -1.241384 22 1 0 0.113032 2.257034 -2.190560 23 1 0 0.385686 3.699681 -1.193896 24 1 0 1.680562 2.465643 -1.326467 25 6 0 -1.522834 2.044733 0.000000 26 1 0 -1.993720 1.600167 0.909231 27 1 0 -1.803093 3.122831 0.000000 28 1 0 -1.993720 1.600167 -0.909231 29 1 0 1.564030 0.375748 0.000000 30 1 0 0.396946 0.084668 2.179596 31 1 0 -1.083752 -0.454286 1.327209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9594329 0.6666635 0.6214679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 695.1311368370 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 4.22D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -465.309846459 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0019 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.12497555D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2835747368 words. Actual scratch disk usage= 2640741928 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7424149724D-01 E2= -0.2189625972D+00 alpha-beta T2 = 0.4349982195D+00 E2= -0.1369909247D+01 beta-beta T2 = 0.7424149724D-01 E2= -0.2189625972D+00 ANorm= 0.1258364500D+01 E2 = -0.1807834441D+01 EUMP2 = -0.46711768089974D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.29D-03 Max=3.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.13D-04 Max=7.03D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.70D-04 Max=2.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=5.12D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.48D-05 Max=1.97D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.72D-06 Max=3.92D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.37D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.51D-07 Max=4.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.62D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.90D-08 Max=3.77D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.15D-09 Max=8.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.75D-09 Max=1.81D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.73D-10 Max=5.65D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.62D-10 Max=2.41D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.83D-11 Max=4.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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 -- -20.54817 -11.27512 -11.24175 -11.23235 -11.22526 Alpha occ. eigenvalues -- -11.22523 -11.22186 -11.22185 -11.22164 -11.21938 Alpha occ. eigenvalues -- -11.21936 -1.36818 -1.12835 -1.07357 -1.00538 Alpha occ. eigenvalues -- -0.98048 -0.92563 -0.92271 -0.84579 -0.83174 Alpha occ. eigenvalues -- -0.76716 -0.72403 -0.68992 -0.63778 -0.62851 Alpha occ. eigenvalues -- -0.61851 -0.59575 -0.59544 -0.58406 -0.56204 Alpha occ. eigenvalues -- -0.55744 -0.52670 -0.52592 -0.51937 -0.50680 Alpha occ. eigenvalues -- -0.50021 -0.49716 -0.48126 -0.47750 -0.47106 Alpha occ. eigenvalues -- -0.44747 -0.44311 -0.41644 -0.40490 Alpha virt. eigenvalues -- 0.05987 0.07134 0.07358 0.07582 0.08893 Alpha virt. eigenvalues -- 0.09350 0.09573 0.10241 0.10541 0.11977 Alpha virt. eigenvalues -- 0.12311 0.12914 0.13125 0.13268 0.13983 Alpha virt. eigenvalues -- 0.14631 0.15911 0.16417 0.16550 0.17494 Alpha virt. eigenvalues -- 0.17526 0.18218 0.18445 0.20578 0.20612 Alpha virt. eigenvalues -- 0.21285 0.22256 0.22673 0.22995 0.23787 Alpha virt. eigenvalues -- 0.24608 0.24838 0.25628 0.25850 0.26323 Alpha virt. eigenvalues -- 0.28272 0.28559 0.29743 0.30951 0.31014 Alpha virt. eigenvalues -- 0.31408 0.32141 0.32814 0.33256 0.34225 Alpha virt. eigenvalues -- 0.34332 0.35097 0.35498 0.35671 0.35825 Alpha virt. eigenvalues -- 0.36998 0.37505 0.38398 0.38509 0.39419 Alpha virt. eigenvalues -- 0.39480 0.39938 0.40635 0.41218 0.41640 Alpha virt. eigenvalues -- 0.42080 0.43247 0.43393 0.44134 0.44654 Alpha virt. eigenvalues -- 0.44906 0.46205 0.46690 0.47442 0.49303 Alpha virt. eigenvalues -- 0.49585 0.50038 0.50909 0.52731 0.55939 Alpha virt. eigenvalues -- 0.56669 0.57957 0.58049 0.59681 0.61688 Alpha virt. eigenvalues -- 0.61723 0.63532 0.64138 0.65779 0.67141 Alpha virt. eigenvalues -- 0.67468 0.67681 0.70628 0.71136 0.71878 Alpha virt. eigenvalues -- 0.72535 0.72781 0.75031 0.76536 0.76709 Alpha virt. eigenvalues -- 0.77750 0.79911 0.80683 0.81062 0.82099 Alpha virt. eigenvalues -- 0.82717 0.83902 0.84229 0.84557 0.84743 Alpha virt. eigenvalues -- 0.85456 0.85505 0.85861 0.86534 0.87916 Alpha virt. eigenvalues -- 0.88942 0.89518 0.89967 0.90866 0.92824 Alpha virt. eigenvalues -- 0.94279 0.94561 0.94729 0.95192 0.96840 Alpha virt. eigenvalues -- 0.96996 0.97468 0.97727 0.98484 0.99649 Alpha virt. eigenvalues -- 1.00859 1.01834 1.04322 1.06180 1.08010 Alpha virt. eigenvalues -- 1.09145 1.09279 1.10736 1.11376 1.13169 Alpha virt. eigenvalues -- 1.14966 1.15598 1.20962 1.22011 1.23837 Alpha virt. eigenvalues -- 1.23926 1.26900 1.27419 1.28348 1.29291 Alpha virt. eigenvalues -- 1.31611 1.32137 1.32939 1.35799 1.36042 Alpha virt. eigenvalues -- 1.38787 1.38961 1.39163 1.40969 1.42994 Alpha virt. eigenvalues -- 1.43538 1.44993 1.45891 1.46728 1.48483 Alpha virt. eigenvalues -- 1.49174 1.50152 1.50748 1.52492 1.53609 Alpha virt. eigenvalues -- 1.55104 1.55678 1.58263 1.58937 1.59898 Alpha virt. eigenvalues -- 1.60494 1.61641 1.64489 1.64925 1.65987 Alpha virt. eigenvalues -- 1.67085 1.67729 1.70086 1.71806 1.72697 Alpha virt. eigenvalues -- 1.74047 1.75274 1.75667 1.77624 1.79553 Alpha virt. eigenvalues -- 1.80084 1.81154 1.83705 1.88953 1.88970 Alpha virt. eigenvalues -- 1.91106 1.91506 1.98578 2.04069 2.05204 Alpha virt. eigenvalues -- 2.05524 2.07102 2.08138 2.09518 2.10607 Alpha virt. eigenvalues -- 2.11662 2.11691 2.15730 2.15760 2.16802 Alpha virt. eigenvalues -- 2.18703 2.22260 2.23650 2.26543 2.28001 Alpha virt. eigenvalues -- 2.29094 2.29967 2.33512 2.34345 2.36792 Alpha virt. eigenvalues -- 2.38784 2.44296 2.46752 2.48882 2.51882 Alpha virt. eigenvalues -- 2.52874 2.52888 2.53574 2.55913 2.56270 Alpha virt. eigenvalues -- 2.59198 2.59652 2.60284 2.61290 2.61949 Alpha virt. eigenvalues -- 2.63601 2.64060 2.65091 2.66905 2.67886 Alpha virt. eigenvalues -- 2.68443 2.69772 2.70413 2.71229 2.72143 Alpha virt. eigenvalues -- 2.72891 2.72916 2.75030 2.76485 2.77620 Alpha virt. eigenvalues -- 2.78489 2.78603 2.82348 2.82877 2.93718 Alpha virt. eigenvalues -- 2.94835 2.94984 2.97177 3.01429 3.03234 Alpha virt. eigenvalues -- 3.07392 3.08009 3.10199 3.10941 3.12516 Alpha virt. eigenvalues -- 3.13266 3.15430 3.17488 3.21254 3.22998 Alpha virt. eigenvalues -- 3.23508 3.26269 3.28443 3.31619 3.31743 Alpha virt. eigenvalues -- 3.33367 3.34408 3.38410 3.40939 3.41889 Alpha virt. eigenvalues -- 3.42843 3.46781 3.55694 3.55864 3.57030 Alpha virt. eigenvalues -- 3.61451 3.64187 3.66087 3.67729 3.68288 Alpha virt. eigenvalues -- 3.72224 3.72387 3.73250 3.74053 3.74449 Alpha virt. eigenvalues -- 3.78131 3.79524 3.82567 3.82943 3.85610 Alpha virt. eigenvalues -- 3.88023 3.89151 3.91196 3.92185 3.92836 Alpha virt. eigenvalues -- 3.95417 3.97463 3.98182 3.98459 4.00884 Alpha virt. eigenvalues -- 4.01809 4.01935 4.03464 4.04603 4.05168 Alpha virt. eigenvalues -- 4.05856 4.05977 4.07221 4.10044 4.11867 Alpha virt. eigenvalues -- 4.12954 4.13890 4.14911 4.15148 4.16489 Alpha virt. eigenvalues -- 4.17346 4.20448 4.22044 4.23760 4.26003 Alpha virt. eigenvalues -- 4.30620 4.32961 4.34974 4.35103 4.38306 Alpha virt. eigenvalues -- 4.42526 4.43467 4.48001 4.53209 4.56256 Alpha virt. eigenvalues -- 4.57833 4.58726 4.58870 4.60652 4.63695 Alpha virt. eigenvalues -- 4.64684 4.67063 4.71343 4.73847 4.76508 Alpha virt. eigenvalues -- 4.78833 4.80296 4.85229 4.90678 4.91069 Alpha virt. eigenvalues -- 4.92007 4.94526 4.99055 5.02342 5.72275 Alpha virt. eigenvalues -- 6.05550 6.45515 7.46989 7.58435 7.64632 Alpha virt. eigenvalues -- 7.76015 7.92912 24.92099 25.01896 25.08459 Alpha virt. eigenvalues -- 25.13743 25.14371 25.14993 25.19411 25.21799 Alpha virt. eigenvalues -- 25.22200 25.27570 51.74265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.350228 -0.854953 0.045161 0.027518 0.216543 -0.292669 2 C -0.854953 7.811557 -0.854953 -0.052648 -0.086177 -0.052648 3 C 0.045161 -0.854953 6.350228 -0.292669 0.216543 0.027518 4 C 0.027518 -0.052648 -0.292669 6.756957 -0.664879 0.316381 5 C 0.216543 -0.086177 0.216543 -0.664879 5.779217 -0.664879 6 C -0.292669 -0.052648 0.027518 0.316381 -0.664879 6.756957 7 H -0.088338 0.025706 0.005024 -0.015445 -0.062485 0.497589 8 H -0.066340 0.000375 0.001462 0.017714 -0.060997 0.480766 9 H 0.006949 -0.010890 0.006949 -0.056638 0.509651 -0.056638 10 O -0.015892 -0.010802 -0.015892 -0.033630 0.218257 -0.033630 11 H 0.045384 -0.052482 0.045384 -0.038872 0.058024 -0.038872 12 H 0.005024 0.025706 -0.088338 0.497589 -0.062485 -0.015445 13 H 0.001462 0.000375 -0.066340 0.480766 -0.060997 0.017714 14 H 0.008497 -0.100005 0.514065 -0.039544 -0.000575 0.000308 15 H -0.054189 0.072647 0.423296 -0.056977 0.000491 0.010796 16 C 0.572504 -1.853669 0.572504 -0.224959 0.250268 -0.224959 17 C -0.063928 0.406732 -0.231990 -0.042618 0.019537 0.019449 18 H 0.017351 -0.074069 -0.000886 -0.001391 0.000253 0.007185 19 H -0.009520 0.020122 -0.003436 0.000473 -0.000650 -0.003722 20 H 0.000459 0.039620 0.002883 0.000449 -0.000103 0.000696 21 C -0.231990 0.406732 -0.063928 0.019449 0.019537 -0.042618 22 H -0.000886 -0.074069 0.017351 0.007185 0.000253 -0.001391 23 H 0.002883 0.039620 0.000459 0.000696 -0.000103 0.000449 24 H -0.003436 0.020122 -0.009520 -0.003722 -0.000650 0.000473 25 C -0.075445 0.260166 -0.075445 0.054977 -0.081686 0.054977 26 H 0.002879 -0.029008 0.001330 -0.002073 0.001962 0.001893 27 H -0.001422 0.048614 -0.001422 0.000336 -0.000090 0.000336 28 H 0.001330 -0.029008 0.002879 0.001893 0.001962 -0.002073 29 H -0.090935 0.579248 -0.090935 -0.016282 0.021017 -0.016282 30 H 0.514065 -0.100005 0.008497 0.000308 -0.000575 -0.039544 31 H 0.423296 0.072647 -0.054189 0.010796 0.000491 -0.056977 7 8 9 10 11 12 1 C -0.088338 -0.066340 0.006949 -0.015892 0.045384 0.005024 2 C 0.025706 0.000375 -0.010890 -0.010802 -0.052482 0.025706 3 C 0.005024 0.001462 0.006949 -0.015892 0.045384 -0.088338 4 C -0.015445 0.017714 -0.056638 -0.033630 -0.038872 0.497589 5 C -0.062485 -0.060997 0.509651 0.218257 0.058024 -0.062485 6 C 0.497589 0.480766 -0.056638 -0.033630 -0.038872 -0.015445 7 H 0.551343 -0.032729 -0.003567 0.006204 -0.000815 -0.002602 8 H -0.032729 0.549862 -0.005370 -0.010861 0.000950 -0.000048 9 H -0.003567 -0.005370 0.585274 -0.054952 0.006398 -0.003567 10 O 0.006204 -0.010861 -0.054952 8.096077 0.297012 0.006204 11 H -0.000815 0.000950 0.006398 0.297012 0.422075 -0.000815 12 H -0.002602 -0.000048 -0.003567 0.006204 -0.000815 0.551343 13 H -0.000048 -0.000281 -0.005370 -0.010861 0.000950 -0.032729 14 H -0.000003 0.000099 -0.000160 -0.000736 0.000131 -0.006033 15 H -0.000464 -0.000022 -0.000196 0.000693 -0.003656 0.005208 16 C -0.003582 -0.002421 0.001219 -0.000837 0.014029 -0.003582 17 C -0.000979 0.000736 -0.000081 0.000415 -0.000147 0.000510 18 H 0.000010 0.000014 0.000000 0.000000 0.000001 0.000001 19 H 0.000038 0.000010 0.000000 0.000003 -0.000001 0.000004 20 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000510 -0.000103 -0.000081 0.000415 -0.000147 -0.000979 22 H 0.000001 0.000000 0.000000 0.000000 0.000001 0.000010 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 24 H 0.000004 0.000000 0.000000 0.000003 -0.000001 0.000038 25 C 0.001361 -0.000031 0.000033 0.002025 -0.002340 0.001361 26 H -0.000016 0.000038 -0.000002 -0.000077 -0.000043 0.000005 27 H 0.000000 -0.000001 0.000000 0.000006 -0.000016 0.000000 28 H 0.000005 0.000000 -0.000002 -0.000077 -0.000043 -0.000016 29 H -0.001096 0.000097 -0.000265 -0.000696 -0.000007 -0.001096 30 H -0.006033 -0.004937 -0.000160 -0.000736 0.000131 -0.000003 31 H 0.005208 -0.005368 -0.000196 0.000693 -0.003656 -0.000464 13 14 15 16 17 18 1 C 0.001462 0.008497 -0.054189 0.572504 -0.063928 0.017351 2 C 0.000375 -0.100005 0.072647 -1.853669 0.406732 -0.074069 3 C -0.066340 0.514065 0.423296 0.572504 -0.231990 -0.000886 4 C 0.480766 -0.039544 -0.056977 -0.224959 -0.042618 -0.001391 5 C -0.060997 -0.000575 0.000491 0.250268 0.019537 0.000253 6 C 0.017714 0.000308 0.010796 -0.224959 0.019449 0.007185 7 H -0.000048 -0.000003 -0.000464 -0.003582 -0.000979 0.000010 8 H -0.000281 0.000099 -0.000022 -0.002421 0.000736 0.000014 9 H -0.005370 -0.000160 -0.000196 0.001219 -0.000081 0.000000 10 O -0.010861 -0.000736 0.000693 -0.000837 0.000415 0.000000 11 H 0.000950 0.000131 -0.003656 0.014029 -0.000147 0.000001 12 H -0.032729 -0.006033 0.005208 -0.003582 0.000510 0.000001 13 H 0.549862 -0.004937 -0.005368 -0.002421 -0.000103 0.000000 14 H -0.004937 0.555702 -0.032768 -0.009440 -0.004428 0.000029 15 H -0.005368 -0.032768 0.548738 -0.038034 0.002065 0.000038 16 C -0.002421 -0.009440 -0.038034 7.401877 -0.619206 0.036073 17 C -0.000103 -0.004428 0.002065 -0.619206 6.367946 0.400046 18 H 0.000000 0.000029 0.000038 0.036073 0.400046 0.544863 19 H 0.000000 0.000057 0.000017 -0.026410 0.399902 -0.029091 20 H 0.000000 -0.000014 -0.000005 -0.051581 0.435568 -0.030031 21 C 0.000736 0.002923 -0.001038 -0.619206 -0.111550 0.016886 22 H 0.000014 -0.004103 -0.000147 0.036073 0.016886 -0.000280 23 H -0.000001 0.000315 -0.000052 -0.051581 -0.017306 0.000102 24 H 0.000010 -0.000140 0.000054 -0.026410 -0.009643 -0.000156 25 C -0.000031 0.001456 0.011844 -0.267292 -0.241070 -0.011059 26 H 0.000000 0.000023 0.000096 0.000215 0.011907 0.001708 27 H -0.000001 -0.000046 -0.000051 -0.059481 -0.020590 0.000497 28 H 0.000038 -0.000103 -0.003094 0.000215 0.016107 -0.000023 29 H 0.000097 -0.003767 0.004058 -0.027421 -0.008009 0.000273 30 H 0.000099 -0.000217 -0.000103 -0.009440 0.002923 -0.004103 31 H -0.000022 -0.000103 -0.001891 -0.038034 -0.001038 -0.000147 19 20 21 22 23 24 1 C -0.009520 0.000459 -0.231990 -0.000886 0.002883 -0.003436 2 C 0.020122 0.039620 0.406732 -0.074069 0.039620 0.020122 3 C -0.003436 0.002883 -0.063928 0.017351 0.000459 -0.009520 4 C 0.000473 0.000449 0.019449 0.007185 0.000696 -0.003722 5 C -0.000650 -0.000103 0.019537 0.000253 -0.000103 -0.000650 6 C -0.003722 0.000696 -0.042618 -0.001391 0.000449 0.000473 7 H 0.000038 -0.000003 0.000510 0.000001 0.000000 0.000004 8 H 0.000010 -0.000001 -0.000103 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000081 0.000000 0.000000 0.000000 10 O 0.000003 0.000000 0.000415 0.000000 0.000000 0.000003 11 H -0.000001 0.000000 -0.000147 0.000001 0.000000 -0.000001 12 H 0.000004 0.000000 -0.000979 0.000010 -0.000003 0.000038 13 H 0.000000 0.000000 0.000736 0.000014 -0.000001 0.000010 14 H 0.000057 -0.000014 0.002923 -0.004103 0.000315 -0.000140 15 H 0.000017 -0.000005 -0.001038 -0.000147 -0.000052 0.000054 16 C -0.026410 -0.051581 -0.619206 0.036073 -0.051581 -0.026410 17 C 0.399902 0.435568 -0.111550 0.016886 -0.017306 -0.009643 18 H -0.029091 -0.030031 0.016886 -0.000280 0.000102 -0.000156 19 H 0.534983 -0.027322 -0.009643 -0.000156 0.000383 0.001045 20 H -0.027322 0.536996 -0.017306 0.000102 0.000631 0.000383 21 C -0.009643 -0.017306 6.367946 0.400046 0.435568 0.399902 22 H -0.000156 0.000102 0.400046 0.544863 -0.030031 -0.029091 23 H 0.000383 0.000631 0.435568 -0.030031 0.536996 -0.027322 24 H 0.001045 0.000383 0.399902 -0.029091 -0.027322 0.534983 25 C 0.024953 -0.021656 -0.241070 -0.011059 -0.021656 0.024953 26 H -0.000180 0.000527 0.016107 -0.000023 -0.000050 -0.000300 27 H -0.000096 0.001179 -0.020590 0.000497 0.001179 -0.000096 28 H -0.000300 -0.000050 0.011907 0.001708 0.000527 -0.000180 29 H 0.001066 -0.000106 -0.008009 0.000273 -0.000106 0.001066 30 H -0.000140 0.000315 -0.004428 0.000029 -0.000014 0.000057 31 H 0.000054 -0.000052 0.002065 0.000038 -0.000005 0.000017 25 26 27 28 29 30 1 C -0.075445 0.002879 -0.001422 0.001330 -0.090935 0.514065 2 C 0.260166 -0.029008 0.048614 -0.029008 0.579248 -0.100005 3 C -0.075445 0.001330 -0.001422 0.002879 -0.090935 0.008497 4 C 0.054977 -0.002073 0.000336 0.001893 -0.016282 0.000308 5 C -0.081686 0.001962 -0.000090 0.001962 0.021017 -0.000575 6 C 0.054977 0.001893 0.000336 -0.002073 -0.016282 -0.039544 7 H 0.001361 -0.000016 0.000000 0.000005 -0.001096 -0.006033 8 H -0.000031 0.000038 -0.000001 0.000000 0.000097 -0.004937 9 H 0.000033 -0.000002 0.000000 -0.000002 -0.000265 -0.000160 10 O 0.002025 -0.000077 0.000006 -0.000077 -0.000696 -0.000736 11 H -0.002340 -0.000043 -0.000016 -0.000043 -0.000007 0.000131 12 H 0.001361 0.000005 0.000000 -0.000016 -0.001096 -0.000003 13 H -0.000031 0.000000 -0.000001 0.000038 0.000097 0.000099 14 H 0.001456 0.000023 -0.000046 -0.000103 -0.003767 -0.000217 15 H 0.011844 0.000096 -0.000051 -0.003094 0.004058 -0.000103 16 C -0.267292 0.000215 -0.059481 0.000215 -0.027421 -0.009440 17 C -0.241070 0.011907 -0.020590 0.016107 -0.008009 0.002923 18 H -0.011059 0.001708 0.000497 -0.000023 0.000273 -0.004103 19 H 0.024953 -0.000180 -0.000096 -0.000300 0.001066 -0.000140 20 H -0.021656 0.000527 0.001179 -0.000050 -0.000106 0.000315 21 C -0.241070 0.016107 -0.020590 0.011907 -0.008009 -0.004428 22 H -0.011059 -0.000023 0.000497 0.001708 0.000273 0.000029 23 H -0.021656 -0.000050 0.001179 0.000527 -0.000106 -0.000014 24 H 0.024953 -0.000300 -0.000096 -0.000180 0.001066 0.000057 25 C 6.071604 0.384199 0.447857 0.384199 0.014810 0.001456 26 H 0.384199 0.543450 -0.028108 -0.029219 -0.000138 -0.000103 27 H 0.447857 -0.028108 0.527832 -0.028108 -0.000177 -0.000046 28 H 0.384199 -0.029219 -0.028108 0.543450 -0.000138 0.000023 29 H 0.014810 -0.000138 -0.000177 -0.000138 0.562145 -0.003767 30 H 0.001456 -0.000103 -0.000046 0.000023 -0.003767 0.555702 31 H 0.011844 -0.003094 -0.000051 0.000096 0.004058 -0.032768 31 1 C 0.423296 2 C 0.072647 3 C -0.054189 4 C 0.010796 5 C 0.000491 6 C -0.056977 7 H 0.005208 8 H -0.005368 9 H -0.000196 10 O 0.000693 11 H -0.003656 12 H -0.000464 13 H -0.000022 14 H -0.000103 15 H -0.001891 16 C -0.038034 17 C -0.001038 18 H -0.000147 19 H 0.000054 20 H -0.000052 21 C 0.002065 22 H 0.000038 23 H -0.000005 24 H 0.000017 25 C 0.011844 26 H -0.003094 27 H -0.000051 28 H 0.000096 29 H 0.004058 30 H -0.032768 31 H 0.548738 Mulliken charges: 1 1 C -0.391589 2 C 0.405397 3 C -0.391589 4 C -0.651139 5 C 0.433326 6 C -0.651139 7 H 0.125204 8 H 0.137389 9 H 0.081662 10 O -0.438330 11 H 0.251443 12 H 0.125204 13 H 0.137389 14 H 0.123517 15 H 0.118013 16 C 1.274984 17 C -0.728044 18 H 0.125907 19 H 0.127557 20 H 0.128423 21 C -0.728044 22 H 0.125907 23 H 0.128423 24 H 0.127557 25 C -0.704236 26 H 0.126096 27 H 0.132057 28 H 0.126096 29 H 0.081026 30 H 0.123517 31 H 0.118013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150060 2 C 0.486423 3 C -0.150060 4 C -0.388545 5 C 0.514988 6 C -0.388545 10 O -0.186887 16 C 1.274984 17 C -0.346156 21 C -0.346156 25 C -0.319986 Electronic spatial extent (au): = 2113.2853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0471 Y= 1.7668 Z= 0.0000 Tot= 2.0538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6415 YY= -81.4129 ZZ= -73.1848 XY= -5.5420 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1049 YY= -5.6665 ZZ= 2.5616 XY= -5.5420 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0560 YYY= 17.1727 ZZZ= 0.0000 XYY= 18.2670 XXY= -1.4049 XXZ= 0.0000 XZZ= -2.7499 YZZ= -6.2847 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5298 YYYY= -1999.6699 ZZZZ= -577.6316 XXXY= -8.3957 XXXZ= 0.0000 YYYX= -94.6835 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -418.6065 XXZZ= -164.0955 YYZZ= -428.9181 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.8441 N-N= 6.951311368370D+02 E-N=-2.475076135718D+03 KE= 4.644188914807D+02 Symmetry A' KE= 3.357453916310D+02 Symmetry A" KE= 1.286734998497D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022841764 -0.020228166 0.001947701 2 6 0.001556281 -0.000226337 -0.001127644 3 6 -0.008965255 -0.020228166 0.021098908 4 6 0.021511042 0.011663194 0.002100989 5 6 -0.006774120 -0.019587050 0.004908366 6 6 0.004703484 0.011663194 -0.021095410 7 1 -0.001090068 -0.002405218 0.002467089 8 1 0.000793888 -0.003025436 0.022236731 9 1 -0.005745751 0.014361399 0.004163234 10 8 0.020092535 -0.015256640 -0.014558573 11 1 -0.010487714 0.021976903 0.007599148 12 1 -0.002683889 -0.002405218 0.000267430 13 1 -0.020883345 -0.003025436 -0.007680389 14 1 0.000288073 0.006706081 -0.019053965 15 1 0.001772310 0.005909467 0.000045047 16 6 -0.008226357 0.006238767 0.005960622 17 6 -0.007282017 -0.000847641 -0.006054091 18 1 0.003149023 -0.004044871 0.011122017 19 1 0.005097286 0.010201028 -0.002003071 20 1 0.009975764 -0.007383130 -0.003423276 21 6 0.003484841 -0.000847641 0.008805434 22 1 -0.009587962 -0.004044871 -0.006456515 23 1 0.006360107 -0.007383130 -0.008413307 24 1 0.003491065 0.010201028 -0.004219844 25 6 0.004724819 0.008679351 -0.003423491 26 1 0.002079461 -0.003377113 0.013495656 27 1 0.005273344 -0.010372231 -0.003820939 28 1 -0.012176663 -0.003377113 -0.006179464 29 1 0.003686479 0.007849448 -0.002671135 30 1 0.018195893 0.006706081 0.005660923 31 1 0.000509208 0.005909467 -0.001698181 ------------------------------------------------------------------- Cartesian Forces: Max 0.022841764 RMS 0.009932991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025480410 RMS 0.005344511 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 0.00437 Eigenvalues --- 0.00479 0.00566 0.01556 0.01840 0.01898 Eigenvalues --- 0.03437 0.03718 0.04051 0.04190 0.04316 Eigenvalues --- 0.04509 0.04613 0.04645 0.04806 0.04880 Eigenvalues --- 0.05174 0.05207 0.05207 0.05345 0.05345 Eigenvalues --- 0.05355 0.05438 0.05474 0.05879 0.06186 Eigenvalues --- 0.06298 0.07490 0.07924 0.08036 0.08042 Eigenvalues --- 0.08070 0.08224 0.08976 0.12034 0.13261 Eigenvalues --- 0.14357 0.14357 0.15435 0.15636 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17836 Eigenvalues --- 0.20593 0.26668 0.26753 0.26774 0.27048 Eigenvalues --- 0.27695 0.27695 0.28074 0.28251 0.28588 Eigenvalues --- 0.28642 0.30233 0.30233 0.30938 0.30938 Eigenvalues --- 0.31667 0.31900 0.31944 0.31944 0.32187 Eigenvalues --- 0.32187 0.32187 0.32187 0.32187 0.32336 Eigenvalues --- 0.32336 0.34807 0.34807 0.35313 0.35313 Eigenvalues --- 0.43966 0.59711 RFO step: Lambda=-1.72521568D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03445335 RMS(Int)= 0.00043107 Iteration 2 RMS(Cart)= 0.00047705 RMS(Int)= 0.00009701 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009701 ClnCor: largest displacement from symmetrization is 5.55D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92433 -0.00732 0.00000 -0.02458 -0.02462 2.89971 R2 2.91976 -0.00569 0.00000 -0.01910 -0.01910 2.90066 R3 2.12830 -0.01955 0.00000 -0.05986 -0.05986 2.06845 R4 2.05170 0.00583 0.00000 0.01575 0.01575 2.06745 R5 2.92433 -0.00732 0.00000 -0.02458 -0.02462 2.89971 R6 2.94900 -0.01003 0.00000 -0.03521 -0.03521 2.91379 R7 2.11027 -0.00907 0.00000 -0.02699 -0.02699 2.08328 R8 2.91976 -0.00569 0.00000 -0.01910 -0.01910 2.90066 R9 2.12830 -0.01955 0.00000 -0.05986 -0.05986 2.06845 R10 2.05170 0.00583 0.00000 0.01575 0.01575 2.06745 R11 2.89983 -0.00434 0.00000 -0.01425 -0.01421 2.88562 R12 2.05990 0.00316 0.00000 0.00864 0.00864 2.06854 R13 2.14200 -0.02238 0.00000 -0.07002 -0.07002 2.07198 R14 2.89983 -0.00434 0.00000 -0.01425 -0.01421 2.88562 R15 2.11457 -0.01584 0.00000 -0.04743 -0.04743 2.06713 R16 2.66495 0.01266 0.00000 0.02772 0.02772 2.69266 R17 2.05990 0.00316 0.00000 0.00864 0.00864 2.06854 R18 2.14200 -0.02238 0.00000 -0.07002 -0.07002 2.07198 R19 1.77870 0.02548 0.00000 0.04147 0.04147 1.82017 R20 2.92810 -0.01011 0.00000 -0.03435 -0.03435 2.89375 R21 2.92810 -0.01011 0.00000 -0.03435 -0.03435 2.89375 R22 2.91594 -0.00782 0.00000 -0.02608 -0.02608 2.88986 R23 2.10233 -0.01201 0.00000 -0.03525 -0.03525 2.06708 R24 2.10503 -0.01152 0.00000 -0.03398 -0.03398 2.07105 R25 2.10503 -0.01234 0.00000 -0.03638 -0.03638 2.06866 R26 2.10233 -0.01201 0.00000 -0.03525 -0.03525 2.06708 R27 2.10503 -0.01234 0.00000 -0.03638 -0.03638 2.06866 R28 2.10503 -0.01152 0.00000 -0.03398 -0.03398 2.07105 R29 2.10946 -0.01393 0.00000 -0.04137 -0.04137 2.06809 R30 2.10502 -0.01190 0.00000 -0.03509 -0.03509 2.06994 R31 2.10946 -0.01393 0.00000 -0.04137 -0.04137 2.06809 A1 1.94524 -0.00191 0.00000 -0.00174 -0.00190 1.94334 A2 1.91398 0.00040 0.00000 0.00821 0.00789 1.92187 A3 1.94104 -0.00017 0.00000 -0.01327 -0.01322 1.92782 A4 1.85302 0.00296 0.00000 0.03151 0.03142 1.88444 A5 1.91985 0.00085 0.00000 0.00083 0.00079 1.92064 A6 1.88778 -0.00202 0.00000 -0.02420 -0.02422 1.86356 A7 1.88753 0.00355 0.00000 0.02025 0.02035 1.90788 A8 1.99170 -0.00169 0.00000 -0.00820 -0.00820 1.98349 A9 1.86638 -0.00066 0.00000 -0.00268 -0.00275 1.86363 A10 1.99170 -0.00169 0.00000 -0.00820 -0.00820 1.98349 A11 1.86638 -0.00066 0.00000 -0.00268 -0.00275 1.86363 A12 1.85176 0.00112 0.00000 0.00126 0.00125 1.85301 A13 1.94524 -0.00191 0.00000 -0.00174 -0.00190 1.94334 A14 1.91398 0.00040 0.00000 0.00821 0.00789 1.92187 A15 1.94104 -0.00017 0.00000 -0.01327 -0.01322 1.92782 A16 1.85302 0.00296 0.00000 0.03151 0.03142 1.88444 A17 1.91985 0.00085 0.00000 0.00083 0.00079 1.92064 A18 1.88778 -0.00202 0.00000 -0.02420 -0.02422 1.86356 A19 1.94301 0.00200 0.00000 0.00960 0.00955 1.95256 A20 1.92170 -0.00171 0.00000 -0.01569 -0.01569 1.90601 A21 1.89558 0.00149 0.00000 0.02100 0.02096 1.91654 A22 1.92887 -0.00080 0.00000 -0.01340 -0.01339 1.91549 A23 1.89888 -0.00147 0.00000 -0.00277 -0.00312 1.89576 A24 1.87403 0.00048 0.00000 0.00180 0.00187 1.87591 A25 1.91807 -0.00234 0.00000 -0.00146 -0.00156 1.91652 A26 1.91517 0.00047 0.00000 -0.00441 -0.00438 1.91080 A27 1.92871 0.00224 0.00000 0.02153 0.02117 1.94988 A28 1.91517 0.00047 0.00000 -0.00441 -0.00438 1.91080 A29 1.92871 0.00224 0.00000 0.02153 0.02117 1.94988 A30 1.85714 -0.00306 0.00000 -0.03383 -0.03360 1.82355 A31 1.94301 0.00200 0.00000 0.00960 0.00955 1.95256 A32 1.92170 -0.00171 0.00000 -0.01569 -0.01569 1.90601 A33 1.89558 0.00149 0.00000 0.02100 0.02096 1.91654 A34 1.92887 -0.00080 0.00000 -0.01340 -0.01339 1.91549 A35 1.89888 -0.00147 0.00000 -0.00277 -0.00312 1.89576 A36 1.87403 0.00048 0.00000 0.00180 0.00187 1.87591 A37 1.88550 0.00216 0.00000 0.01217 0.01217 1.89768 A38 1.92987 -0.00130 0.00000 -0.01462 -0.01450 1.91536 A39 1.92987 -0.00130 0.00000 -0.01462 -0.01450 1.91536 A40 1.96762 -0.00005 0.00000 -0.00805 -0.00799 1.95963 A41 1.85846 0.00184 0.00000 0.01994 0.01973 1.87819 A42 1.88700 0.00050 0.00000 0.00995 0.00968 1.89668 A43 1.88700 0.00050 0.00000 0.00995 0.00968 1.89668 A44 1.96363 -0.00102 0.00000 -0.00452 -0.00453 1.95910 A45 1.94482 -0.00051 0.00000 -0.00515 -0.00523 1.93960 A46 1.94744 -0.00433 0.00000 -0.02339 -0.02346 1.92398 A47 1.88618 0.00056 0.00000 0.00130 0.00128 1.88747 A48 1.84469 0.00351 0.00000 0.02403 0.02402 1.86871 A49 1.87165 0.00224 0.00000 0.01035 0.01023 1.88188 A50 1.96363 -0.00102 0.00000 -0.00452 -0.00453 1.95910 A51 1.94744 -0.00433 0.00000 -0.02339 -0.02346 1.92398 A52 1.94482 -0.00051 0.00000 -0.00515 -0.00523 1.93960 A53 1.84469 0.00351 0.00000 0.02403 0.02402 1.86871 A54 1.88618 0.00056 0.00000 0.00130 0.00128 1.88747 A55 1.87165 0.00224 0.00000 0.01035 0.01023 1.88188 A56 1.95436 0.00001 0.00000 -0.00132 -0.00133 1.95303 A57 1.93815 -0.00366 0.00000 -0.01796 -0.01796 1.92020 A58 1.95436 0.00001 0.00000 -0.00132 -0.00133 1.95303 A59 1.85388 0.00231 0.00000 0.01558 0.01558 1.86945 A60 1.90381 -0.00073 0.00000 -0.00889 -0.00891 1.89490 A61 1.85388 0.00231 0.00000 0.01558 0.01558 1.86945 D1 1.00191 -0.00073 0.00000 -0.01805 -0.01806 0.98385 D2 -3.04452 -0.00135 0.00000 -0.01859 -0.01860 -3.06311 D3 -1.00261 -0.00137 0.00000 -0.02347 -0.02347 -1.02607 D4 3.04866 0.00202 0.00000 0.02489 0.02485 3.07351 D5 -0.99777 0.00140 0.00000 0.02435 0.02432 -0.97345 D6 1.04414 0.00138 0.00000 0.01947 0.01945 1.06359 D7 -1.14733 -0.00034 0.00000 -0.00828 -0.00832 -1.15564 D8 1.08943 -0.00096 0.00000 -0.00882 -0.00885 1.08058 D9 3.13134 -0.00098 0.00000 -0.01370 -0.01372 3.11762 D10 -1.01284 0.00086 0.00000 0.01762 0.01761 -0.99523 D11 1.13262 0.00002 0.00000 -0.00387 -0.00384 1.12879 D12 -3.10314 0.00050 0.00000 0.00169 0.00159 -3.10155 D13 -3.09617 -0.00039 0.00000 -0.01070 -0.01078 -3.10695 D14 -0.95070 -0.00123 0.00000 -0.03219 -0.03223 -0.98293 D15 1.09671 -0.00075 0.00000 -0.02662 -0.02680 1.06991 D16 1.14844 -0.00008 0.00000 -0.00004 -0.00005 1.14839 D17 -2.98928 -0.00093 0.00000 -0.02153 -0.02150 -3.01078 D18 -0.94186 -0.00044 0.00000 -0.01596 -0.01607 -0.95793 D19 -1.00191 0.00073 0.00000 0.01805 0.01806 -0.98385 D20 -3.04866 -0.00202 0.00000 -0.02489 -0.02485 -3.07351 D21 1.14733 0.00034 0.00000 0.00828 0.00832 1.15564 D22 3.04452 0.00135 0.00000 0.01859 0.01860 3.06311 D23 0.99777 -0.00140 0.00000 -0.02435 -0.02432 0.97345 D24 -1.08943 0.00096 0.00000 0.00882 0.00885 -1.08058 D25 1.00261 0.00137 0.00000 0.02347 0.02347 1.02607 D26 -1.04414 -0.00138 0.00000 -0.01947 -0.01945 -1.06359 D27 -3.13134 0.00098 0.00000 0.01370 0.01372 -3.11762 D28 1.02337 -0.00135 0.00000 -0.01029 -0.01037 1.01299 D29 3.07730 -0.00069 0.00000 -0.00380 -0.00383 3.07347 D30 -1.09126 -0.00102 0.00000 -0.00705 -0.00710 -1.09836 D31 -3.07730 0.00069 0.00000 0.00380 0.00383 -3.07347 D32 -1.02337 0.00135 0.00000 0.01029 0.01037 -1.01299 D33 1.09126 0.00102 0.00000 0.00705 0.00710 1.09836 D34 -1.02697 -0.00033 0.00000 -0.00324 -0.00327 -1.03024 D35 1.02697 0.00033 0.00000 0.00324 0.00327 1.03024 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 1.01284 -0.00086 0.00000 -0.01762 -0.01761 0.99523 D38 -1.13262 -0.00002 0.00000 0.00387 0.00384 -1.12879 D39 3.10314 -0.00050 0.00000 -0.00169 -0.00159 3.10155 D40 3.09617 0.00039 0.00000 0.01070 0.01078 3.10695 D41 0.95070 0.00123 0.00000 0.03219 0.03223 0.98293 D42 -1.09671 0.00075 0.00000 0.02662 0.02680 -1.06991 D43 -1.14844 0.00008 0.00000 0.00004 0.00005 -1.14839 D44 2.98928 0.00093 0.00000 0.02153 0.02150 3.01078 D45 0.94186 0.00044 0.00000 0.01596 0.01607 0.95793 D46 -0.97610 0.00028 0.00000 0.01002 0.01001 -0.96609 D47 -3.08354 0.00089 0.00000 0.01920 0.01913 -3.06441 D48 1.15701 0.00301 0.00000 0.05040 0.05042 1.20743 D49 1.16524 -0.00109 0.00000 -0.01281 -0.01278 1.15246 D50 -0.94220 -0.00048 0.00000 -0.00363 -0.00366 -0.94586 D51 -2.98483 0.00165 0.00000 0.02757 0.02763 -2.95720 D52 -3.06445 -0.00185 0.00000 -0.02006 -0.02001 -3.08446 D53 1.11130 -0.00124 0.00000 -0.01088 -0.01089 1.10041 D54 -0.93134 0.00088 0.00000 0.02032 0.02040 -0.91094 D55 0.97610 -0.00028 0.00000 -0.01002 -0.01001 0.96609 D56 -1.16524 0.00109 0.00000 0.01281 0.01278 -1.15246 D57 3.06445 0.00185 0.00000 0.02006 0.02001 3.08446 D58 3.08354 -0.00089 0.00000 -0.01920 -0.01913 3.06441 D59 0.94220 0.00048 0.00000 0.00363 0.00366 0.94586 D60 -1.11130 0.00124 0.00000 0.01088 0.01089 -1.10041 D61 -1.15701 -0.00301 0.00000 -0.05040 -0.05042 -1.20743 D62 2.98483 -0.00165 0.00000 -0.02757 -0.02763 2.95720 D63 0.93134 -0.00088 0.00000 -0.02032 -0.02040 0.91094 D64 -1.06343 -0.00003 0.00000 -0.01356 -0.01395 -1.07738 D65 1.06343 0.00003 0.00000 0.01356 0.01395 1.07738 D66 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D67 -1.19627 0.00023 0.00000 0.00771 0.00769 -1.18858 D68 0.92529 -0.00013 0.00000 0.00242 0.00238 0.92767 D69 3.01690 -0.00058 0.00000 -0.00381 -0.00380 3.01310 D70 2.98966 0.00142 0.00000 0.02145 0.02153 3.01119 D71 -1.17196 0.00106 0.00000 0.01616 0.01621 -1.15575 D72 0.91965 0.00061 0.00000 0.00992 0.01003 0.92968 D73 0.96549 -0.00034 0.00000 -0.00509 -0.00516 0.96033 D74 3.08705 -0.00070 0.00000 -0.01038 -0.01047 3.07658 D75 -1.10453 -0.00115 0.00000 -0.01662 -0.01665 -1.12118 D76 1.19627 -0.00023 0.00000 -0.00771 -0.00769 1.18858 D77 -3.01690 0.00058 0.00000 0.00381 0.00380 -3.01310 D78 -0.92529 0.00013 0.00000 -0.00242 -0.00238 -0.92767 D79 -2.98966 -0.00142 0.00000 -0.02145 -0.02153 -3.01119 D80 -0.91965 -0.00061 0.00000 -0.00992 -0.01003 -0.92968 D81 1.17196 -0.00106 0.00000 -0.01616 -0.01621 1.15575 D82 -0.96549 0.00034 0.00000 0.00509 0.00516 -0.96033 D83 1.10453 0.00115 0.00000 0.01662 0.01665 1.12118 D84 -3.08705 0.00070 0.00000 0.01038 0.01047 -3.07658 D85 1.07239 -0.00047 0.00000 -0.00680 -0.00679 1.06560 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.07239 0.00047 0.00000 0.00680 0.00679 -1.06560 D88 -1.06646 0.00086 0.00000 0.00998 0.00999 -1.05647 D89 1.00274 0.00133 0.00000 0.01677 0.01678 1.01953 D90 3.07195 0.00180 0.00000 0.02357 0.02357 3.09552 D91 -3.07195 -0.00180 0.00000 -0.02357 -0.02357 -3.09552 D92 -1.00274 -0.00133 0.00000 -0.01677 -0.01678 -1.01953 D93 1.06646 -0.00086 0.00000 -0.00998 -0.00999 1.05647 Item Value Threshold Converged? Maximum Force 0.025480 0.000450 NO RMS Force 0.005345 0.000300 NO Maximum Displacement 0.106175 0.001800 NO RMS Displacement 0.034580 0.001200 NO Predicted change in Energy=-9.341737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026045 0.002115 0.020666 2 6 0 -0.010432 0.002250 1.555049 3 6 0 1.442763 0.002115 2.047793 4 6 0 2.225994 -1.188428 1.477465 5 6 0 2.203736 -1.205162 -0.049285 6 6 0 0.759864 -1.188428 -0.545966 7 1 0 0.259537 -2.119076 -0.260010 8 1 0 0.766999 -1.141443 -1.641383 9 1 0 2.703680 -2.108159 -0.411532 10 8 0 2.963119 -0.132356 -0.599515 11 1 0 2.571798 0.700840 -0.315973 12 1 0 1.798427 -2.119076 1.863838 13 1 0 3.269144 -1.141443 1.811871 14 1 0 1.469966 -0.067712 3.139800 15 1 0 1.937750 0.940011 1.778950 16 6 0 -0.876002 1.113528 2.182220 17 6 0 -2.324345 0.972148 1.705546 18 1 0 -2.432593 1.190602 0.639211 19 1 0 -2.702834 -0.040306 1.886642 20 1 0 -2.970360 1.672715 2.244257 21 6 0 -0.874149 0.972148 3.706987 22 1 0 0.105429 1.190602 4.141978 23 1 0 -1.587274 1.672715 4.153077 24 1 0 -1.164123 -0.040306 4.010243 25 6 0 -0.375584 2.512353 1.819630 26 1 0 -0.399353 2.687143 0.739552 27 1 0 -1.015204 3.271246 2.283083 28 1 0 0.643364 2.687143 2.178624 29 1 0 -0.456033 -0.953018 1.877921 30 1 0 -1.055259 -0.067712 -0.345306 31 1 0 0.383597 0.940011 -0.365962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534462 0.000000 3 C 2.503326 1.534462 0.000000 4 C 2.934507 2.534824 1.534965 0.000000 5 C 2.536599 2.989025 2.536599 1.527004 0.000000 6 C 1.534965 2.534824 2.934507 2.498762 1.527004 7 H 2.158654 2.804879 3.350437 2.784219 2.158600 8 H 2.167729 3.482759 3.921021 3.443558 2.145472 9 H 3.477276 3.960766 3.477276 2.154623 1.093878 10 O 3.055782 3.674544 3.055782 2.443867 1.424895 11 H 2.711149 3.264455 2.711149 2.627800 1.959448 12 H 3.350437 2.804879 2.158654 1.094625 2.158600 13 H 3.921021 3.482759 2.167729 1.096447 2.145472 14 H 3.460046 2.169771 1.094575 2.142648 3.464458 15 H 2.797803 2.173693 1.094046 2.168924 2.831070 16 C 2.574875 1.541912 2.574875 3.926584 4.454293 17 C 3.010310 2.513473 3.905023 5.042390 5.321995 18 H 2.754374 2.849177 4.291270 5.297631 5.263959 19 H 3.263260 2.713078 4.148945 5.077298 5.401771 20 H 4.050216 3.467944 4.722834 5.981321 6.349314 21 C 3.905023 2.513473 3.010310 4.387452 5.321995 22 H 4.291270 2.849177 2.754374 4.154060 5.263959 23 H 4.722834 3.467944 4.050216 5.466814 6.349314 24 H 4.148945 2.713078 3.263260 4.384751 5.401771 25 C 3.108013 2.550286 3.108013 4.536636 4.895473 26 H 2.804556 2.832834 3.509169 4.738883 4.748513 27 H 4.096851 3.496561 4.096851 5.571632 5.986631 28 H 3.509169 2.832834 2.804556 4.244572 4.748513 29 H 2.132267 1.102425 2.132267 2.721957 3.294248 30 H 1.094575 2.169771 3.460046 3.917285 3.464458 31 H 1.094046 2.173693 2.797803 3.364952 2.831070 6 7 8 9 10 6 C 0.000000 7 H 1.094625 0.000000 8 H 1.096447 1.766769 0.000000 9 H 2.154623 2.448859 2.489539 0.000000 10 O 2.443867 3.372191 2.631860 2.001610 0.000000 11 H 2.627800 3.647137 2.899658 2.813716 0.963195 12 H 2.784219 2.622768 3.782352 2.448859 3.372191 13 H 3.443558 3.782352 4.264468 2.489539 2.631860 14 H 3.917285 4.151137 4.950431 4.277550 4.026929 15 H 3.364952 4.041258 4.171545 3.830953 2.803293 16 C 3.926584 4.207572 4.733317 5.470003 4.901951 17 C 4.387452 4.482802 5.022510 6.265089 5.872862 18 H 4.154060 4.360061 4.569128 6.194125 5.691957 19 H 4.384751 4.207735 5.069438 6.228002 6.188091 20 H 5.466814 5.575057 6.081573 7.317305 6.822866 21 C 5.042390 5.155382 5.980442 6.265089 5.872862 22 H 5.297631 5.509557 6.270835 6.194125 5.691957 23 H 5.981321 6.104402 6.858415 7.317305 6.822866 24 H 5.077298 4.958140 6.073105 6.228002 6.188091 25 C 4.536636 5.116484 5.160846 5.984069 4.898335 26 H 4.244572 4.953080 4.656963 5.826554 4.587907 27 H 5.571632 6.094904 6.168428 7.073121 5.976699 28 H 4.738883 5.403147 5.409788 5.826554 4.587907 29 H 2.721957 2.538204 3.730524 4.069364 4.301368 30 H 2.142648 2.438044 2.480592 4.277550 4.026929 31 H 2.168924 3.063434 2.471062 3.830953 2.803293 11 12 13 14 15 11 H 0.000000 12 H 3.647137 0.000000 13 H 2.899658 1.766769 0.000000 14 H 3.707704 2.438044 2.480592 0.000000 15 H 2.201800 3.063434 2.471062 1.756769 0.000000 16 C 4.277686 4.207572 4.733317 2.795684 2.847794 17 C 5.303995 5.155382 5.980442 4.187504 4.262848 18 H 5.118220 5.509557 6.270835 4.802736 4.523461 19 H 5.763900 4.958140 6.073105 4.356996 4.744221 20 H 6.181815 6.104402 6.858415 4.852585 4.984266 21 C 5.303995 4.482802 5.022510 2.626382 3.409565 22 H 5.118220 4.360061 4.569128 2.109426 3.000683 23 H 6.181815 5.575057 6.081573 3.660947 4.312671 24 H 5.763900 4.207735 5.069438 2.774319 3.944782 25 C 4.065641 5.116484 5.160846 3.435933 2.797397 26 H 3.726563 5.403147 5.409788 4.104238 3.097558 27 H 5.121393 6.094904 6.168428 4.249550 3.795885 28 H 3.726563 4.953080 4.656963 3.032549 2.210801 29 H 4.088541 2.538204 3.730524 2.466896 3.053448 30 H 3.707704 4.151137 4.950431 4.303803 3.806057 31 H 2.201800 4.041258 4.171545 3.806057 2.648781 16 17 18 19 20 16 C 0.000000 17 C 1.531309 0.000000 18 H 2.193125 1.093851 0.000000 19 H 2.180829 1.095953 1.773203 0.000000 20 H 2.168612 1.094687 1.760057 1.770283 0.000000 21 C 1.531309 2.471606 3.447858 2.771788 2.650373 22 H 2.193125 3.447858 4.325614 3.806312 3.646129 23 H 2.168612 2.650373 3.646129 3.052154 2.357227 24 H 2.180829 2.771788 3.806312 2.622463 3.052154 25 C 1.529248 2.486547 2.715088 3.454946 2.760102 26 H 2.187407 2.753171 2.526612 3.749776 3.146948 27 H 2.164555 2.707998 3.006724 3.737866 2.525756 28 H 2.187407 3.460103 3.751125 4.326809 3.753981 29 H 2.130630 2.688227 3.168012 2.425125 3.653836 30 H 2.795684 2.626382 2.109426 2.774319 3.660947 31 H 2.847794 3.409565 3.000683 3.944782 4.312671 21 22 23 24 25 21 C 0.000000 22 H 1.093851 0.000000 23 H 1.094687 1.760057 0.000000 24 H 1.095953 1.773203 1.770283 0.000000 25 C 2.486547 2.715088 2.760102 3.454946 0.000000 26 H 3.460103 3.751125 3.753981 4.326809 1.094387 27 H 2.707998 3.006724 2.525756 3.737866 1.095364 28 H 2.753171 2.526612 3.146948 3.749776 1.094387 29 H 2.688227 3.168012 3.653836 2.425125 3.466795 30 H 4.187504 4.802736 4.852585 4.356996 3.435933 31 H 4.262848 4.523461 4.984266 4.744221 2.797397 26 27 28 29 30 26 H 0.000000 27 H 1.761516 0.000000 28 H 1.777128 1.761516 0.000000 29 H 3.814429 4.280331 3.814429 0.000000 30 H 3.032549 4.249550 4.104238 2.466896 0.000000 31 H 2.210801 3.795885 3.097558 3.053448 1.756769 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013524 -0.388641 1.251663 2 6 0 0.450524 0.383981 0.000000 3 6 0 0.013524 -0.388641 -1.251663 4 6 0 0.572585 -1.818173 -1.249381 5 6 0 0.154886 -2.590388 0.000000 6 6 0 0.572585 -1.818173 1.249381 7 1 0 1.664706 -1.777818 1.311384 8 1 0 0.212338 -2.359458 2.132234 9 1 0 0.636773 -3.572404 0.000000 10 8 0 -1.240625 -2.878271 0.000000 11 1 0 -1.727817 -2.047375 0.000000 12 1 0 1.664706 -1.777818 -1.311384 13 1 0 0.212338 -2.359458 -2.132234 14 1 0 0.378973 0.115453 -2.151902 15 1 0 -1.077833 -0.412923 -1.324390 16 6 0 0.009709 1.861538 0.000000 17 6 0 0.572585 2.569258 1.235803 18 1 0 0.117514 2.208584 2.162807 19 1 0 1.657022 2.429910 1.311232 20 1 0 0.376117 3.644651 1.178614 21 6 0 0.572585 2.569258 -1.235803 22 1 0 0.117514 2.208584 -2.162807 23 1 0 0.376117 3.644651 -1.178614 24 1 0 1.657022 2.429910 -1.311232 25 6 0 -1.512067 2.012537 0.000000 26 1 0 -1.966792 1.563804 0.888564 27 1 0 -1.783592 3.073714 0.000000 28 1 0 -1.966792 1.563804 -0.888564 29 1 0 1.552917 0.392493 0.000000 30 1 0 0.378973 0.115453 2.151902 31 1 0 -1.077833 -0.412923 1.324390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9820624 0.6778316 0.6320336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 700.6105009870 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.87D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000769 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") 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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -465.321029538 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0006 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.12448586D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2840172986 words. Actual scratch disk usage= 2645275066 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7368499785D-01 E2= -0.2194398325D+00 alpha-beta T2 = 0.4288951410D+00 E2= -0.1367095724D+01 beta-beta T2 = 0.7368499785D-01 E2= -0.2194398325D+00 ANorm= 0.1255493981D+01 E2 = -0.1805975389D+01 EUMP2 = -0.46712700492644D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=3.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.87D-04 Max=8.26D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.65D-04 Max=2.43D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.23D-05 Max=5.08D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.48D-05 Max=2.26D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.75D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.60D-07 Max=4.23D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.69D-08 Max=9.96D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.89D-08 Max=3.62D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.95D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.79D-09 Max=1.83D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.29D-10 Max=6.85D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.70D-10 Max=2.01D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.93D-11 Max=4.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002065974 -0.007201518 0.001111176 2 6 0.002981524 0.000654559 -0.002160341 3 6 -0.001699384 -0.007201518 0.001617113 4 6 0.004694917 0.005513986 -0.000011182 5 6 -0.006042138 -0.005733963 0.004377989 6 6 0.001472934 0.005513986 -0.004457896 7 1 0.000715178 -0.000893654 0.001265200 8 1 -0.000262035 -0.000964947 0.001231540 9 1 0.000247235 0.000958344 -0.000179140 10 8 0.003725312 0.000452609 -0.002699273 11 1 -0.001407321 0.001553662 0.001019711 12 1 -0.000979512 -0.000893654 -0.001073670 13 1 -0.001251895 -0.000964947 -0.000134583 14 1 0.000812807 0.001714682 -0.001396335 15 1 0.000444113 0.001293989 -0.000457818 16 6 -0.002479207 0.001549001 0.001796374 17 6 -0.002307122 0.000532451 -0.001419179 18 1 0.000443029 -0.000404846 0.001080878 19 1 0.000428745 0.000354286 0.000024299 20 1 0.000420967 -0.000319774 0.000246258 21 6 0.000629994 0.000532451 0.002634386 22 1 -0.000889124 -0.000404846 -0.000757649 23 1 -0.000102892 -0.000319774 -0.000476728 24 1 0.000110449 0.000354286 -0.000414986 25 6 0.000545763 0.002694065 -0.000395447 26 1 0.000368143 -0.000307049 0.000785802 27 1 -0.000046388 -0.000716559 0.000033611 28 1 -0.000632050 -0.000307049 -0.000594581 29 1 -0.000029478 -0.000046924 0.000021359 30 1 0.001580039 0.001714682 -0.000337464 31 1 0.000573371 0.001293989 -0.000279426 ------------------------------------------------------------------- Cartesian Forces: Max 0.007201518 RMS 0.002118507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005337284 RMS 0.000757650 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= -9.32D-03 DEPred=-9.34D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5869D-01 Trust test= 9.98D-01 RLast= 2.86D-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 0.00433 Eigenvalues --- 0.00470 0.00559 0.01556 0.01820 0.01888 Eigenvalues --- 0.03344 0.03662 0.03931 0.04314 0.04399 Eigenvalues --- 0.04447 0.04680 0.04719 0.04755 0.04822 Eigenvalues --- 0.05228 0.05270 0.05283 0.05286 0.05380 Eigenvalues --- 0.05501 0.05502 0.05526 0.05777 0.06208 Eigenvalues --- 0.06209 0.07565 0.08049 0.08062 0.08108 Eigenvalues --- 0.08129 0.08208 0.09089 0.12076 0.13369 Eigenvalues --- 0.14299 0.14443 0.15647 0.15710 0.15886 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.18000 Eigenvalues --- 0.20823 0.26335 0.26704 0.26752 0.27040 Eigenvalues --- 0.27695 0.27764 0.28026 0.28301 0.28635 Eigenvalues --- 0.28648 0.30233 0.30513 0.30938 0.31018 Eigenvalues --- 0.31722 0.31887 0.31944 0.32007 0.32182 Eigenvalues --- 0.32187 0.32187 0.32187 0.32249 0.32336 Eigenvalues --- 0.32865 0.34799 0.34807 0.35269 0.35313 Eigenvalues --- 0.43656 0.59265 RFO step: Lambda=-8.25011354D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06601. Iteration 1 RMS(Cart)= 0.01834854 RMS(Int)= 0.00016519 Iteration 2 RMS(Cart)= 0.00016942 RMS(Int)= 0.00005032 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005032 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89971 0.00046 -0.00163 0.00176 0.00016 2.89987 R2 2.90066 -0.00141 -0.00126 -0.00465 -0.00591 2.89476 R3 2.06845 -0.00148 -0.00395 -0.00301 -0.00696 2.06149 R4 2.06745 0.00142 0.00104 0.00375 0.00479 2.07223 R5 2.89971 0.00046 -0.00163 0.00176 0.00016 2.89987 R6 2.91379 0.00534 -0.00232 0.02243 0.02011 2.93390 R7 2.08328 0.00006 -0.00178 0.00113 -0.00065 2.08263 R8 2.90066 -0.00141 -0.00126 -0.00465 -0.00591 2.89476 R9 2.06845 -0.00148 -0.00395 -0.00301 -0.00696 2.06149 R10 2.06745 0.00142 0.00104 0.00375 0.00479 2.07223 R11 2.88562 -0.00147 -0.00094 -0.00407 -0.00503 2.88059 R12 2.06854 0.00076 0.00057 0.00204 0.00261 2.07115 R13 2.07198 -0.00127 -0.00462 -0.00203 -0.00665 2.06533 R14 2.88562 -0.00147 -0.00094 -0.00407 -0.00503 2.88059 R15 2.06713 -0.00062 -0.00313 -0.00043 -0.00356 2.06357 R16 2.69266 0.00339 0.00183 0.00729 0.00912 2.70179 R17 2.06854 0.00076 0.00057 0.00204 0.00261 2.07115 R18 2.07198 -0.00127 -0.00462 -0.00203 -0.00665 2.06533 R19 1.82017 0.00222 0.00274 0.00262 0.00536 1.82553 R20 2.89375 0.00097 -0.00227 0.00492 0.00265 2.89641 R21 2.89375 0.00097 -0.00227 0.00492 0.00265 2.89641 R22 2.88986 0.00136 -0.00172 0.00605 0.00433 2.89419 R23 2.06708 -0.00118 -0.00233 -0.00266 -0.00498 2.06210 R24 2.07105 -0.00047 -0.00224 -0.00038 -0.00263 2.06843 R25 2.06866 -0.00033 -0.00240 0.00016 -0.00224 2.06642 R26 2.06708 -0.00118 -0.00233 -0.00266 -0.00498 2.06210 R27 2.06866 -0.00033 -0.00240 0.00016 -0.00224 2.06642 R28 2.07105 -0.00047 -0.00224 -0.00038 -0.00263 2.06843 R29 2.06809 -0.00083 -0.00273 -0.00134 -0.00407 2.06402 R30 2.06994 -0.00046 -0.00232 -0.00029 -0.00261 2.06733 R31 2.06809 -0.00083 -0.00273 -0.00134 -0.00407 2.06402 A1 1.94334 0.00086 -0.00013 0.00689 0.00673 1.95007 A2 1.92187 0.00010 0.00052 0.01040 0.01070 1.93257 A3 1.92782 -0.00049 -0.00087 -0.01046 -0.01132 1.91651 A4 1.88444 0.00029 0.00207 0.00983 0.01170 1.89614 A5 1.92064 -0.00045 0.00005 -0.00809 -0.00804 1.91260 A6 1.86356 -0.00033 -0.00160 -0.00872 -0.01022 1.85334 A7 1.90788 -0.00088 0.00134 -0.00565 -0.00430 1.90358 A8 1.98349 0.00075 -0.00054 0.01002 0.00941 1.99290 A9 1.86363 -0.00008 -0.00018 -0.00473 -0.00494 1.85870 A10 1.98349 0.00075 -0.00054 0.01002 0.00941 1.99290 A11 1.86363 -0.00008 -0.00018 -0.00473 -0.00494 1.85870 A12 1.85301 -0.00055 0.00008 -0.00685 -0.00670 1.84631 A13 1.94334 0.00086 -0.00013 0.00689 0.00673 1.95007 A14 1.92187 0.00010 0.00052 0.01040 0.01070 1.93257 A15 1.92782 -0.00049 -0.00087 -0.01046 -0.01132 1.91651 A16 1.88444 0.00029 0.00207 0.00983 0.01170 1.89614 A17 1.92064 -0.00045 0.00005 -0.00809 -0.00804 1.91260 A18 1.86356 -0.00033 -0.00160 -0.00872 -0.01022 1.85334 A19 1.95256 -0.00009 0.00063 0.00178 0.00231 1.95487 A20 1.90601 0.00014 -0.00104 -0.00469 -0.00583 1.90018 A21 1.91654 0.00062 0.00138 0.01236 0.01364 1.93018 A22 1.91549 -0.00092 -0.00088 -0.01953 -0.02044 1.89505 A23 1.89576 0.00021 -0.00021 0.00935 0.00900 1.90476 A24 1.87591 0.00004 0.00012 0.00073 0.00094 1.87684 A25 1.91652 0.00122 -0.00010 0.00902 0.00892 1.92544 A26 1.91080 -0.00004 -0.00029 0.00230 0.00197 1.91276 A27 1.94988 -0.00055 0.00140 -0.00384 -0.00248 1.94740 A28 1.91080 -0.00004 -0.00029 0.00230 0.00197 1.91276 A29 1.94988 -0.00055 0.00140 -0.00384 -0.00248 1.94740 A30 1.82355 -0.00011 -0.00222 -0.00648 -0.00867 1.81487 A31 1.95256 -0.00009 0.00063 0.00178 0.00231 1.95487 A32 1.90601 0.00014 -0.00104 -0.00469 -0.00583 1.90018 A33 1.91654 0.00062 0.00138 0.01236 0.01364 1.93018 A34 1.91549 -0.00092 -0.00088 -0.01953 -0.02044 1.89505 A35 1.89576 0.00021 -0.00021 0.00935 0.00900 1.90476 A36 1.87591 0.00004 0.00012 0.00073 0.00094 1.87684 A37 1.89768 -0.00132 0.00080 -0.00922 -0.00841 1.88926 A38 1.91536 0.00002 -0.00096 0.00178 0.00083 1.91620 A39 1.91536 0.00002 -0.00096 0.00178 0.00083 1.91620 A40 1.95963 0.00026 -0.00053 0.00520 0.00468 1.96431 A41 1.87819 -0.00012 0.00130 -0.00488 -0.00360 1.87460 A42 1.89668 -0.00010 0.00064 -0.00219 -0.00158 1.89510 A43 1.89668 -0.00010 0.00064 -0.00219 -0.00158 1.89510 A44 1.95910 -0.00022 -0.00030 -0.00079 -0.00109 1.95801 A45 1.93960 -0.00035 -0.00035 -0.00300 -0.00336 1.93624 A46 1.92398 -0.00034 -0.00155 -0.00094 -0.00250 1.92148 A47 1.88747 0.00024 0.00008 0.00091 0.00099 1.88846 A48 1.86871 0.00048 0.00159 0.00392 0.00551 1.87422 A49 1.88188 0.00025 0.00068 0.00021 0.00087 1.88275 A50 1.95910 -0.00022 -0.00030 -0.00079 -0.00109 1.95801 A51 1.92398 -0.00034 -0.00155 -0.00094 -0.00250 1.92148 A52 1.93960 -0.00035 -0.00035 -0.00300 -0.00336 1.93624 A53 1.86871 0.00048 0.00159 0.00392 0.00551 1.87422 A54 1.88747 0.00024 0.00008 0.00091 0.00099 1.88846 A55 1.88188 0.00025 0.00068 0.00021 0.00087 1.88275 A56 1.95303 0.00004 -0.00009 -0.00007 -0.00016 1.95287 A57 1.92020 -0.00070 -0.00119 -0.00324 -0.00442 1.91578 A58 1.95303 0.00004 -0.00009 -0.00007 -0.00016 1.95287 A59 1.86945 0.00043 0.00103 0.00285 0.00388 1.87333 A60 1.89490 -0.00018 -0.00059 -0.00207 -0.00266 1.89223 A61 1.86945 0.00043 0.00103 0.00285 0.00388 1.87333 D1 0.98385 -0.00092 -0.00119 -0.00375 -0.00493 0.97892 D2 -3.06311 -0.00005 -0.00123 0.01295 0.01170 -3.05141 D3 -1.02607 -0.00035 -0.00155 0.00711 0.00552 -1.02055 D4 3.07351 0.00006 0.00164 0.01986 0.02157 3.09508 D5 -0.97345 0.00093 0.00161 0.03656 0.03820 -0.93525 D6 1.06359 0.00063 0.00128 0.03071 0.03202 1.09561 D7 -1.15564 -0.00059 -0.00055 0.00915 0.00861 -1.14703 D8 1.08058 0.00028 -0.00058 0.02586 0.02525 1.10583 D9 3.11762 -0.00002 -0.00091 0.02001 0.01907 3.13669 D10 -0.99523 0.00078 0.00116 0.00859 0.00977 -0.98546 D11 1.12879 -0.00034 -0.00025 -0.01811 -0.01834 1.11045 D12 -3.10155 0.00014 0.00010 -0.01280 -0.01272 -3.11427 D13 -3.10695 -0.00005 -0.00071 -0.01489 -0.01565 -3.12260 D14 -0.98293 -0.00118 -0.00213 -0.04159 -0.04376 -1.02669 D15 1.06991 -0.00069 -0.00177 -0.03628 -0.03814 1.03177 D16 1.14839 0.00043 0.00000 -0.00567 -0.00565 1.14274 D17 -3.01078 -0.00069 -0.00142 -0.03237 -0.03376 -3.04454 D18 -0.95793 -0.00021 -0.00106 -0.02706 -0.02814 -0.98608 D19 -0.98385 0.00092 0.00119 0.00375 0.00493 -0.97892 D20 -3.07351 -0.00006 -0.00164 -0.01986 -0.02157 -3.09508 D21 1.15564 0.00059 0.00055 -0.00915 -0.00861 1.14703 D22 3.06311 0.00005 0.00123 -0.01295 -0.01170 3.05141 D23 0.97345 -0.00093 -0.00161 -0.03656 -0.03820 0.93525 D24 -1.08058 -0.00028 0.00058 -0.02586 -0.02525 -1.10583 D25 1.02607 0.00035 0.00155 -0.00711 -0.00552 1.02055 D26 -1.06359 -0.00063 -0.00128 -0.03071 -0.03202 -1.09561 D27 -3.11762 0.00002 0.00091 -0.02001 -0.01907 -3.13669 D28 1.01299 0.00003 -0.00068 -0.00275 -0.00351 1.00948 D29 3.07347 -0.00009 -0.00025 -0.00658 -0.00690 3.06657 D30 -1.09836 -0.00003 -0.00047 -0.00466 -0.00521 -1.10356 D31 -3.07347 0.00009 0.00025 0.00658 0.00690 -3.06657 D32 -1.01299 -0.00003 0.00068 0.00275 0.00351 -1.00948 D33 1.09836 0.00003 0.00047 0.00466 0.00521 1.10356 D34 -1.03024 0.00006 -0.00022 0.00191 0.00170 -1.02854 D35 1.03024 -0.00006 0.00022 -0.00191 -0.00170 1.02854 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 0.99523 -0.00078 -0.00116 -0.00859 -0.00977 0.98546 D38 -1.12879 0.00034 0.00025 0.01811 0.01834 -1.11045 D39 3.10155 -0.00014 -0.00010 0.01280 0.01272 3.11427 D40 3.10695 0.00005 0.00071 0.01489 0.01565 3.12260 D41 0.98293 0.00118 0.00213 0.04159 0.04376 1.02669 D42 -1.06991 0.00069 0.00177 0.03628 0.03814 -1.03177 D43 -1.14839 -0.00043 0.00000 0.00567 0.00565 -1.14274 D44 3.01078 0.00069 0.00142 0.03237 0.03376 3.04454 D45 0.95793 0.00021 0.00106 0.02706 0.02814 0.98608 D46 -0.96609 0.00086 0.00066 0.01606 0.01671 -0.94938 D47 -3.06441 0.00018 0.00126 0.00621 0.00745 -3.05696 D48 1.20743 0.00065 0.00333 0.01496 0.01827 1.22570 D49 1.15246 0.00035 -0.00084 -0.00216 -0.00295 1.14952 D50 -0.94586 -0.00034 -0.00024 -0.01200 -0.01221 -0.95807 D51 -2.95720 0.00013 0.00182 -0.00326 -0.00138 -2.95859 D52 -3.08446 -0.00001 -0.00132 -0.00689 -0.00822 -3.09267 D53 1.10041 -0.00069 -0.00072 -0.01673 -0.01749 1.08292 D54 -0.91094 -0.00022 0.00135 -0.00798 -0.00666 -0.91760 D55 0.96609 -0.00086 -0.00066 -0.01606 -0.01671 0.94938 D56 -1.15246 -0.00035 0.00084 0.00216 0.00295 -1.14952 D57 3.08446 0.00001 0.00132 0.00689 0.00822 3.09267 D58 3.06441 -0.00018 -0.00126 -0.00621 -0.00745 3.05696 D59 0.94586 0.00034 0.00024 0.01200 0.01221 0.95807 D60 -1.10041 0.00069 0.00072 0.01673 0.01749 -1.08292 D61 -1.20743 -0.00065 -0.00333 -0.01496 -0.01827 -1.22570 D62 2.95720 -0.00013 -0.00182 0.00326 0.00138 2.95859 D63 0.91094 0.00022 -0.00135 0.00798 0.00666 0.91760 D64 -1.07738 -0.00039 -0.00092 -0.00304 -0.00399 -1.08137 D65 1.07738 0.00039 0.00092 0.00304 0.00399 1.08137 D66 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D67 -1.18858 -0.00002 0.00051 -0.01007 -0.00957 -1.19814 D68 0.92767 -0.00011 0.00016 -0.01159 -0.01143 0.91623 D69 3.01310 -0.00025 -0.00025 -0.01387 -0.01412 2.99899 D70 3.01119 0.00001 0.00142 -0.01034 -0.00891 3.00227 D71 -1.15575 -0.00008 0.00107 -0.01185 -0.01078 -1.16653 D72 0.92968 -0.00022 0.00066 -0.01414 -0.01346 0.91622 D73 0.96033 0.00025 -0.00034 -0.00391 -0.00426 0.95607 D74 3.07658 0.00016 -0.00069 -0.00543 -0.00613 3.07045 D75 -1.12118 0.00002 -0.00110 -0.00771 -0.00881 -1.12999 D76 1.18858 0.00002 -0.00051 0.01007 0.00957 1.19814 D77 -3.01310 0.00025 0.00025 0.01387 0.01412 -2.99899 D78 -0.92767 0.00011 -0.00016 0.01159 0.01143 -0.91623 D79 -3.01119 -0.00001 -0.00142 0.01034 0.00891 -3.00227 D80 -0.92968 0.00022 -0.00066 0.01414 0.01346 -0.91622 D81 1.15575 0.00008 -0.00107 0.01185 0.01078 1.16653 D82 -0.96033 -0.00025 0.00034 0.00391 0.00426 -0.95607 D83 1.12118 -0.00002 0.00110 0.00771 0.00881 1.12999 D84 -3.07658 -0.00016 0.00069 0.00543 0.00613 -3.07045 D85 1.06560 -0.00009 -0.00045 -0.00139 -0.00184 1.06375 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.06560 0.00009 0.00045 0.00139 0.00184 -1.06375 D88 -1.05647 -0.00022 0.00066 -0.00550 -0.00484 -1.06131 D89 1.01953 -0.00013 0.00111 -0.00411 -0.00300 1.01653 D90 3.09552 -0.00004 0.00156 -0.00271 -0.00116 3.09436 D91 -3.09552 0.00004 -0.00156 0.00271 0.00116 -3.09436 D92 -1.01953 0.00013 -0.00111 0.00411 0.00300 -1.01653 D93 1.05647 0.00022 -0.00066 0.00550 0.00484 1.06131 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.056840 0.001800 NO RMS Displacement 0.018313 0.001200 NO Predicted change in Energy=-4.751817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015533 0.001526 0.015326 2 6 0 -0.003180 0.010872 1.549795 3 6 0 1.451112 0.001526 2.039468 4 6 0 2.231862 -1.189573 1.475336 5 6 0 2.202493 -1.221720 -0.048384 6 6 0 0.763715 -1.189573 -0.550879 7 1 0 0.266035 -2.116749 -0.244473 8 1 0 0.766351 -1.162809 -1.643475 9 1 0 2.694766 -2.128851 -0.405073 10 8 0 2.979989 -0.162362 -0.611739 11 1 0 2.593999 0.677882 -0.332060 12 1 0 1.785687 -2.116749 1.852825 13 1 0 3.270930 -1.162809 1.813137 14 1 0 1.491453 -0.039548 3.128839 15 1 0 1.946613 0.936025 1.750203 16 6 0 -0.881468 1.121746 2.186181 17 6 0 -2.331071 0.973108 1.711031 18 1 0 -2.442706 1.203687 0.650314 19 1 0 -2.695558 -0.045099 1.879767 20 1 0 -2.979817 1.657802 2.264266 21 6 0 -0.881456 0.973108 3.711670 22 1 0 0.091728 1.203687 4.148130 23 1 0 -1.609233 1.657802 4.155832 24 1 0 -1.155323 -0.045099 4.005471 25 6 0 -0.394121 2.530085 1.833061 26 1 0 -0.417909 2.711171 0.756206 27 1 0 -1.043019 3.274846 2.303237 28 1 0 0.621759 2.711171 2.191070 29 1 0 -0.448046 -0.944520 1.872134 30 1 0 -1.038151 -0.039548 -0.362311 31 1 0 0.413675 0.936025 -0.365431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534547 0.000000 3 C 2.499640 1.534547 0.000000 4 C 2.932768 2.538115 1.531839 0.000000 5 C 2.533777 2.989724 2.533777 1.524341 0.000000 6 C 1.531839 2.538115 2.932768 2.502199 1.524341 7 H 2.152641 2.796184 3.332849 2.771619 2.142288 8 H 2.172242 3.488076 3.922836 3.446072 2.147158 9 H 3.472889 3.959651 3.472889 2.152315 1.091992 10 O 3.064836 3.688026 3.064836 2.443509 1.429723 11 H 2.718049 3.275915 2.718049 2.623968 1.960162 12 H 3.332849 2.796184 2.152641 1.096004 2.142288 13 H 3.922836 3.488076 2.172242 1.092927 2.147158 14 H 3.459286 2.174823 1.090892 2.145889 3.463792 15 H 2.780846 2.167433 1.096579 2.162195 2.820683 16 C 2.591785 1.552552 2.591785 3.942121 4.471680 17 C 3.030034 2.524078 3.918769 5.055007 5.335355 18 H 2.782009 2.860622 4.305434 5.316008 5.286649 19 H 3.265096 2.713100 4.150007 5.074727 5.393803 20 H 4.072832 3.476092 4.735707 5.990956 6.363673 21 C 3.918769 2.524078 3.030034 4.401265 5.335355 22 H 4.305434 2.860622 2.782009 4.177523 5.286649 23 H 4.735707 3.476092 4.072832 5.481480 6.363673 24 H 4.150007 2.713100 3.265096 4.380004 5.393803 25 C 3.137053 2.565055 3.137053 4.567232 4.935411 26 H 2.837779 2.844890 3.533013 4.770141 4.793903 27 H 4.123699 3.507487 4.123699 5.598330 6.023501 28 H 3.533013 2.844890 2.837779 4.280247 4.793903 29 H 2.128334 1.102081 2.128334 2.720185 3.284903 30 H 1.090892 2.174823 3.459286 3.923326 3.463792 31 H 1.096579 2.167433 2.780846 3.348491 2.820683 6 7 8 9 10 6 C 0.000000 7 H 1.096004 0.000000 8 H 1.092927 1.765651 0.000000 9 H 2.152315 2.434066 2.487099 0.000000 10 O 2.443509 3.364530 2.639235 1.997784 0.000000 11 H 2.623968 3.638276 2.906587 2.809490 0.966031 12 H 2.771619 2.589981 3.764726 2.434066 3.364530 13 H 3.446072 3.764726 4.268616 2.487099 2.639235 14 H 3.923326 4.146764 4.956054 4.278047 4.027747 15 H 3.348491 4.015284 4.161150 3.820787 2.802336 16 C 3.942121 4.208645 4.754026 5.483651 4.938434 17 C 4.401265 4.485106 5.040722 6.273682 5.906937 18 H 4.177523 4.377581 4.599981 6.213958 5.732756 19 H 4.380004 4.192274 5.064319 6.214348 6.199450 20 H 5.481480 5.574636 6.104102 7.325641 6.863212 21 C 5.055007 5.149274 5.996247 6.273682 5.906937 22 H 5.316008 5.509142 6.292702 6.213958 5.732756 23 H 5.990956 6.093156 6.872496 7.325641 6.863212 24 H 5.074727 4.937005 6.070642 6.214348 6.199450 25 C 4.567232 5.132740 5.202928 6.021308 4.960941 26 H 4.280247 4.977746 4.708361 5.870531 4.655553 27 H 5.598330 6.105222 6.208311 7.106752 6.041198 28 H 4.770141 5.419153 5.452739 5.870531 4.655553 29 H 2.720185 2.522709 3.725844 4.057781 4.304976 30 H 2.145889 2.455514 2.481799 4.278047 4.027747 31 H 2.162195 3.058735 2.482515 3.820787 2.802336 11 12 13 14 15 11 H 0.000000 12 H 3.638276 0.000000 13 H 2.906587 1.765651 0.000000 14 H 3.702450 2.455514 2.481799 0.000000 15 H 2.195806 3.058735 2.482515 1.749158 0.000000 16 C 4.314791 4.208645 4.754026 2.804989 2.867510 17 C 5.340196 5.149274 5.996247 4.200874 4.278024 18 H 5.158482 5.509142 6.292702 4.813141 4.532938 19 H 5.778780 4.937005 6.070642 4.369357 4.746488 20 H 6.226442 6.093156 6.872496 4.860118 5.005491 21 C 5.340196 4.485106 5.040722 2.644969 3.441904 22 H 5.158482 4.377581 4.599981 2.131623 3.043402 23 H 6.226442 5.574636 6.104102 3.681028 4.353396 24 H 5.778780 4.192274 5.064319 2.788179 3.958643 25 C 4.128834 5.132740 5.202928 3.440559 2.833184 26 H 3.793440 5.419153 5.452739 4.103841 3.119317 27 H 5.188151 6.105222 6.208311 4.253278 3.835861 28 H 3.793440 4.977746 4.708361 3.033519 2.258483 29 H 4.092029 2.522709 3.725844 2.481923 3.047247 30 H 3.702450 4.146764 4.956054 4.311267 3.784610 31 H 2.195806 4.015284 4.161150 3.784610 2.612624 16 17 18 19 20 16 C 0.000000 17 C 1.532713 0.000000 18 H 2.191590 1.091215 0.000000 19 H 2.178610 1.094563 1.770580 0.000000 20 H 2.167146 1.093502 1.760553 1.768761 0.000000 21 C 1.532713 2.470615 3.444208 2.771928 2.639489 22 H 2.191590 3.444208 4.319498 3.804458 3.631742 23 H 2.167146 2.639489 3.631742 3.043098 2.335920 24 H 2.178610 2.771928 3.804458 2.625061 3.043098 25 C 1.531541 2.488140 2.711996 3.454036 2.762722 26 H 2.187689 2.755493 2.526563 3.747946 3.153918 27 H 2.162322 2.703291 2.996828 3.732593 2.523397 28 H 2.187689 3.459841 3.746650 4.324180 3.753171 29 H 2.134464 2.692403 3.175895 2.420811 3.651809 30 H 2.804989 2.644969 2.131623 2.788179 3.681028 31 H 2.867510 3.441904 3.043402 3.958643 4.353396 21 22 23 24 25 21 C 0.000000 22 H 1.091215 0.000000 23 H 1.093502 1.760553 0.000000 24 H 1.094563 1.770580 1.768761 0.000000 25 C 2.488140 2.711996 2.762722 3.454036 0.000000 26 H 3.459841 3.746650 3.753171 4.324180 1.092234 27 H 2.703291 2.996828 2.523397 3.732593 1.093984 28 H 2.755493 2.526563 3.153918 3.747946 1.092234 29 H 2.692403 3.175895 3.651809 2.420811 3.475243 30 H 4.200874 4.813141 4.860118 4.369357 3.440559 31 H 4.278024 4.532938 5.005491 4.746488 2.833184 26 27 28 29 30 26 H 0.000000 27 H 1.761191 0.000000 28 H 1.771932 1.761191 0.000000 29 H 3.822340 4.282860 3.822340 0.000000 30 H 3.033519 4.253278 4.103841 2.481923 0.000000 31 H 2.258483 3.835861 3.119317 3.047247 1.749158 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008222 -0.397111 1.249820 2 6 0 0.437575 0.382915 0.000000 3 6 0 0.008222 -0.397111 -1.249820 4 6 0 0.572290 -1.821315 -1.251099 5 6 0 0.172665 -2.595050 0.000000 6 6 0 0.572290 -1.821315 1.251099 7 1 0 1.666181 -1.769333 1.294991 8 1 0 0.232921 -2.368361 2.134308 9 1 0 0.664009 -3.570257 0.000000 10 8 0 -1.221772 -2.910731 0.000000 11 1 0 -1.719354 -2.082704 0.000000 12 1 0 1.666181 -1.769333 -1.294991 13 1 0 0.232921 -2.368361 -2.134308 14 1 0 0.342024 0.110947 -2.155634 15 1 0 -1.086238 -0.435197 -1.306312 16 6 0 0.003020 1.873412 0.000000 17 6 0 0.572290 2.579922 1.235307 18 1 0 0.110070 2.229908 2.159749 19 1 0 1.652774 2.422883 1.312530 20 1 0 0.393605 3.656621 1.167960 21 6 0 0.572290 2.579922 -1.235307 22 1 0 0.110070 2.229908 -2.159749 23 1 0 0.393605 3.656621 -1.167960 24 1 0 1.652774 2.422883 -1.312530 25 6 0 -1.519293 2.041281 0.000000 26 1 0 -1.978016 1.596745 0.885966 27 1 0 -1.774180 3.105158 0.000000 28 1 0 -1.978016 1.596745 -0.885966 29 1 0 1.539619 0.391926 0.000000 30 1 0 0.342024 0.110947 2.155634 31 1 0 -1.086238 -0.435197 1.306312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869320 0.6712447 0.6262031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 699.3826672879 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.99D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001228 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") 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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -465.321926570 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0006 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.11865442D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2834394237 words. Actual scratch disk usage= 2639583357 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7365090256D-01 E2= -0.2193258354D+00 alpha-beta T2 = 0.4287709595D+00 E2= -0.1366832703D+01 beta-beta T2 = 0.7365090256D-01 E2= -0.2193258354D+00 ANorm= 0.1255417367D+01 E2 = -0.1805484374D+01 EUMP2 = -0.46712741094415D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=3.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.86D-04 Max=8.45D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.65D-04 Max=2.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.24D-05 Max=5.02D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.49D-05 Max=2.17D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.81D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.14D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.70D-08 Max=9.96D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.89D-08 Max=3.53D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.92D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.81D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.17D-10 Max=6.47D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.92D-11 Max=4.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992660 -0.000399894 0.000582126 2 6 0.000085615 -0.000310183 -0.000062034 3 6 -0.000243989 -0.000399894 -0.001124595 4 6 -0.001071456 0.000723655 -0.000177266 5 6 -0.001742910 -0.001040068 0.001262871 6 6 -0.000165274 0.000723655 0.001073371 7 1 -0.000059649 -0.000518504 0.000069665 8 1 -0.000022704 -0.000014061 -0.000514274 9 1 0.000274647 -0.000522221 -0.000199002 10 8 0.001357009 0.002191638 -0.000983257 11 1 0.000129049 -0.000450428 -0.000093506 12 1 -0.000084779 -0.000518504 0.000034983 13 1 0.000481621 -0.000014061 0.000181753 14 1 0.000085346 0.000359877 0.000997033 15 1 0.000065533 0.000780071 -0.000058402 16 6 0.000001028 0.000185363 -0.000000745 17 6 0.000127202 -0.000471054 -0.000461834 18 1 0.000086337 0.000006393 -0.000636818 19 1 -0.000139308 -0.000382792 0.000124657 20 1 -0.000060818 0.000232171 0.000172543 21 6 0.000478481 -0.000471054 0.000022971 22 1 0.000632032 0.000006393 0.000116304 23 1 -0.000182903 0.000232171 0.000004051 24 1 -0.000161846 -0.000382792 0.000093552 25 6 0.000099935 -0.000257375 -0.000072410 26 1 0.000062751 -0.000138307 -0.000752685 27 1 -0.000287584 0.000127327 0.000208377 28 1 0.000734789 -0.000138307 0.000174807 29 1 -0.000625869 -0.000279162 0.000453490 30 1 -0.000920855 0.000359877 -0.000391642 31 1 0.000075908 0.000780071 -0.000044083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191638 RMS 0.000562082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522557 RMS 0.000380800 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= -4.06D-04 DEPred=-4.75D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.4853D-01 5.1815D-01 Trust test= 8.54D-01 RLast= 1.73D-01 DXMaxT set to 5.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00430 Eigenvalues --- 0.00464 0.00547 0.01556 0.01750 0.01795 Eigenvalues --- 0.03450 0.03635 0.03824 0.04104 0.04273 Eigenvalues --- 0.04387 0.04697 0.04710 0.04788 0.04875 Eigenvalues --- 0.05236 0.05300 0.05305 0.05412 0.05501 Eigenvalues --- 0.05529 0.05547 0.05573 0.05797 0.06273 Eigenvalues --- 0.06395 0.07644 0.07985 0.08139 0.08154 Eigenvalues --- 0.08189 0.08283 0.09133 0.12112 0.13434 Eigenvalues --- 0.14296 0.14442 0.15562 0.15734 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.16084 0.18072 Eigenvalues --- 0.21074 0.26626 0.26728 0.26800 0.27037 Eigenvalues --- 0.27695 0.27785 0.28174 0.28411 0.28645 Eigenvalues --- 0.30097 0.30233 0.30782 0.30938 0.31297 Eigenvalues --- 0.31718 0.31877 0.31944 0.32094 0.32187 Eigenvalues --- 0.32187 0.32187 0.32198 0.32336 0.32509 Eigenvalues --- 0.33019 0.34807 0.34929 0.35313 0.35631 Eigenvalues --- 0.43193 0.59560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.64324919D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90845 0.09155 Iteration 1 RMS(Cart)= 0.01120624 RMS(Int)= 0.00008649 Iteration 2 RMS(Cart)= 0.00009556 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000783 ClnCor: largest displacement from symmetrization is 4.45D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89987 -0.00066 -0.00001 -0.00239 -0.00240 2.89748 R2 2.89476 -0.00057 0.00054 -0.00335 -0.00281 2.89194 R3 2.06149 0.00099 0.00064 0.00117 0.00181 2.06330 R4 2.07223 0.00071 -0.00044 0.00305 0.00261 2.07485 R5 2.89987 -0.00066 -0.00001 -0.00239 -0.00240 2.89748 R6 2.93390 -0.00224 -0.00184 -0.00247 -0.00431 2.92959 R7 2.08263 0.00063 0.00006 0.00165 0.00171 2.08434 R8 2.89476 -0.00057 0.00054 -0.00335 -0.00281 2.89194 R9 2.06149 0.00099 0.00064 0.00117 0.00181 2.06330 R10 2.07223 0.00071 -0.00044 0.00305 0.00261 2.07485 R11 2.88059 -0.00011 0.00046 -0.00136 -0.00090 2.87969 R12 2.07115 0.00049 -0.00024 0.00194 0.00170 2.07284 R13 2.06533 0.00051 0.00061 -0.00010 0.00051 2.06584 R14 2.88059 -0.00011 0.00046 -0.00136 -0.00090 2.87969 R15 2.06357 0.00062 0.00033 0.00092 0.00125 2.06481 R16 2.70179 0.00252 -0.00084 0.00756 0.00673 2.70851 R17 2.07115 0.00049 -0.00024 0.00194 0.00170 2.07284 R18 2.06533 0.00051 0.00061 -0.00010 0.00051 2.06584 R19 1.82553 -0.00047 -0.00049 0.00062 0.00013 1.82566 R20 2.89641 0.00030 -0.00024 0.00168 0.00144 2.89784 R21 2.89641 0.00030 -0.00024 0.00168 0.00144 2.89784 R22 2.89419 -0.00008 -0.00040 0.00087 0.00048 2.89467 R23 2.06210 0.00061 0.00046 0.00048 0.00093 2.06303 R24 2.06843 0.00042 0.00024 0.00055 0.00079 2.06922 R25 2.06642 0.00027 0.00021 0.00022 0.00042 2.06684 R26 2.06210 0.00061 0.00046 0.00048 0.00093 2.06303 R27 2.06642 0.00027 0.00021 0.00022 0.00042 2.06684 R28 2.06843 0.00042 0.00024 0.00055 0.00079 2.06922 R29 2.06402 0.00072 0.00037 0.00104 0.00141 2.06544 R30 2.06733 0.00035 0.00024 0.00034 0.00058 2.06791 R31 2.06402 0.00072 0.00037 0.00104 0.00141 2.06544 A1 1.95007 -0.00038 -0.00062 -0.00079 -0.00141 1.94866 A2 1.93257 0.00008 -0.00098 0.00405 0.00308 1.93565 A3 1.91651 -0.00006 0.00104 -0.00505 -0.00402 1.91249 A4 1.89614 0.00024 -0.00107 0.00630 0.00524 1.90138 A5 1.91260 0.00032 0.00074 -0.00011 0.00062 1.91322 A6 1.85334 -0.00019 0.00094 -0.00450 -0.00357 1.84977 A7 1.90358 0.00046 0.00039 -0.00401 -0.00365 1.89993 A8 1.99290 -0.00048 -0.00086 -0.00369 -0.00459 1.98831 A9 1.85870 0.00023 0.00045 0.00652 0.00698 1.86568 A10 1.99290 -0.00048 -0.00086 -0.00369 -0.00459 1.98831 A11 1.85870 0.00023 0.00045 0.00652 0.00698 1.86568 A12 1.84631 0.00011 0.00061 0.00022 0.00085 1.84716 A13 1.95007 -0.00038 -0.00062 -0.00079 -0.00141 1.94866 A14 1.93257 0.00008 -0.00098 0.00405 0.00308 1.93565 A15 1.91651 -0.00006 0.00104 -0.00505 -0.00402 1.91249 A16 1.89614 0.00024 -0.00107 0.00630 0.00524 1.90138 A17 1.91260 0.00032 0.00074 -0.00011 0.00062 1.91322 A18 1.85334 -0.00019 0.00094 -0.00450 -0.00357 1.84977 A19 1.95487 -0.00004 -0.00021 -0.00003 -0.00025 1.95462 A20 1.90018 0.00015 0.00053 0.00012 0.00066 1.90084 A21 1.93018 0.00000 -0.00125 0.00356 0.00233 1.93251 A22 1.89505 -0.00006 0.00187 -0.00600 -0.00412 1.89092 A23 1.90476 -0.00001 -0.00082 0.00229 0.00147 1.90623 A24 1.87684 -0.00003 -0.00009 -0.00014 -0.00024 1.87661 A25 1.92544 -0.00003 -0.00082 0.00192 0.00110 1.92654 A26 1.91276 -0.00001 -0.00018 0.00017 0.00000 1.91277 A27 1.94740 0.00004 0.00023 0.00012 0.00035 1.94775 A28 1.91276 -0.00001 -0.00018 0.00017 0.00000 1.91277 A29 1.94740 0.00004 0.00023 0.00012 0.00035 1.94775 A30 1.81487 -0.00005 0.00079 -0.00278 -0.00199 1.81289 A31 1.95487 -0.00004 -0.00021 -0.00003 -0.00025 1.95462 A32 1.90018 0.00015 0.00053 0.00012 0.00066 1.90084 A33 1.93018 0.00000 -0.00125 0.00356 0.00233 1.93251 A34 1.89505 -0.00006 0.00187 -0.00600 -0.00412 1.89092 A35 1.90476 -0.00001 -0.00082 0.00229 0.00147 1.90623 A36 1.87684 -0.00003 -0.00009 -0.00014 -0.00024 1.87661 A37 1.88926 -0.00015 0.00077 -0.00304 -0.00227 1.88700 A38 1.91620 -0.00019 -0.00008 -0.00308 -0.00315 1.91305 A39 1.91620 -0.00019 -0.00008 -0.00308 -0.00315 1.91305 A40 1.96431 -0.00040 -0.00043 -0.00591 -0.00633 1.95798 A41 1.87460 0.00037 0.00033 0.00634 0.00665 1.88125 A42 1.89510 0.00022 0.00014 0.00322 0.00333 1.89843 A43 1.89510 0.00022 0.00014 0.00322 0.00333 1.89843 A44 1.95801 -0.00015 0.00010 -0.00115 -0.00105 1.95695 A45 1.93624 0.00001 0.00031 -0.00085 -0.00055 1.93569 A46 1.92148 -0.00013 0.00023 -0.00124 -0.00101 1.92047 A47 1.88846 0.00005 -0.00009 0.00034 0.00025 1.88871 A48 1.87422 0.00016 -0.00050 0.00246 0.00195 1.87617 A49 1.88275 0.00006 -0.00008 0.00063 0.00055 1.88330 A50 1.95801 -0.00015 0.00010 -0.00115 -0.00105 1.95695 A51 1.92148 -0.00013 0.00023 -0.00124 -0.00101 1.92047 A52 1.93624 0.00001 0.00031 -0.00085 -0.00055 1.93569 A53 1.87422 0.00016 -0.00050 0.00246 0.00195 1.87617 A54 1.88846 0.00005 -0.00009 0.00034 0.00025 1.88871 A55 1.88275 0.00006 -0.00008 0.00063 0.00055 1.88330 A56 1.95287 -0.00025 0.00001 -0.00179 -0.00178 1.95109 A57 1.91578 -0.00007 0.00040 -0.00086 -0.00046 1.91532 A58 1.95287 -0.00025 0.00001 -0.00179 -0.00178 1.95109 A59 1.87333 0.00023 -0.00036 0.00290 0.00254 1.87588 A60 1.89223 0.00015 0.00024 -0.00097 -0.00073 1.89150 A61 1.87333 0.00023 -0.00036 0.00290 0.00254 1.87588 D1 0.97892 0.00044 0.00045 0.00886 0.00930 0.98823 D2 -3.05141 -0.00020 -0.00107 -0.00261 -0.00367 -3.05508 D3 -1.02055 -0.00018 -0.00051 -0.00016 -0.00066 -1.02121 D4 3.09508 0.00055 -0.00197 0.01918 0.01719 3.11228 D5 -0.93525 -0.00009 -0.00350 0.00771 0.00422 -0.93103 D6 1.09561 -0.00007 -0.00293 0.01017 0.00723 1.10284 D7 -1.14703 0.00033 -0.00079 0.01302 0.01222 -1.13481 D8 1.10583 -0.00031 -0.00231 0.00155 -0.00076 1.10507 D9 3.13669 -0.00029 -0.00175 0.00400 0.00226 3.13894 D10 -0.98546 -0.00002 -0.00089 -0.00183 -0.00272 -0.98818 D11 1.11045 -0.00002 0.00168 -0.00926 -0.00759 1.10286 D12 -3.11427 0.00003 0.00116 -0.00727 -0.00610 -3.12038 D13 -3.12260 -0.00004 0.00143 -0.01074 -0.00931 -3.13191 D14 -1.02669 -0.00004 0.00401 -0.01818 -0.01417 -1.04086 D15 1.03177 0.00001 0.00349 -0.01619 -0.01269 1.01908 D16 1.14274 -0.00013 0.00052 -0.00882 -0.00831 1.13443 D17 -3.04454 -0.00013 0.00309 -0.01626 -0.01318 -3.05771 D18 -0.98608 -0.00008 0.00258 -0.01427 -0.01169 -0.99777 D19 -0.97892 -0.00044 -0.00045 -0.00886 -0.00930 -0.98823 D20 -3.09508 -0.00055 0.00197 -0.01918 -0.01719 -3.11228 D21 1.14703 -0.00033 0.00079 -0.01302 -0.01222 1.13481 D22 3.05141 0.00020 0.00107 0.00261 0.00367 3.05508 D23 0.93525 0.00009 0.00350 -0.00771 -0.00422 0.93103 D24 -1.10583 0.00031 0.00231 -0.00155 0.00076 -1.10507 D25 1.02055 0.00018 0.00051 0.00016 0.00066 1.02121 D26 -1.09561 0.00007 0.00293 -0.01017 -0.00723 -1.10284 D27 -3.13669 0.00029 0.00175 -0.00400 -0.00226 -3.13894 D28 1.00948 -0.00002 0.00032 0.00409 0.00442 1.01390 D29 3.06657 0.00021 0.00063 0.00814 0.00876 3.07533 D30 -1.10356 0.00010 0.00048 0.00612 0.00659 -1.09698 D31 -3.06657 -0.00021 -0.00063 -0.00814 -0.00876 -3.07533 D32 -1.00948 0.00002 -0.00032 -0.00409 -0.00442 -1.01390 D33 1.10356 -0.00010 -0.00048 -0.00612 -0.00659 1.09698 D34 -1.02854 -0.00011 -0.00016 -0.00202 -0.00217 -1.03072 D35 1.02854 0.00011 0.00016 0.00202 0.00217 1.03072 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.98546 0.00002 0.00089 0.00183 0.00272 0.98818 D38 -1.11045 0.00002 -0.00168 0.00926 0.00759 -1.10286 D39 3.11427 -0.00003 -0.00116 0.00727 0.00610 3.12038 D40 3.12260 0.00004 -0.00143 0.01074 0.00931 3.13191 D41 1.02669 0.00004 -0.00401 0.01818 0.01417 1.04086 D42 -1.03177 -0.00001 -0.00349 0.01619 0.01269 -1.01908 D43 -1.14274 0.00013 -0.00052 0.00882 0.00831 -1.13443 D44 3.04454 0.00013 -0.00309 0.01626 0.01318 3.05771 D45 0.98608 0.00008 -0.00258 0.01427 0.01169 0.99777 D46 -0.94938 -0.00007 -0.00153 0.00604 0.00451 -0.94486 D47 -3.05696 -0.00004 -0.00068 0.00449 0.00381 -3.05315 D48 1.22570 -0.00001 -0.00167 0.00770 0.00603 1.23173 D49 1.14952 0.00005 0.00027 0.00219 0.00245 1.15197 D50 -0.95807 0.00008 0.00112 0.00064 0.00175 -0.95632 D51 -2.95859 0.00011 0.00013 0.00385 0.00397 -2.95462 D52 -3.09267 -0.00003 0.00075 -0.00008 0.00068 -3.09200 D53 1.08292 0.00000 0.00160 -0.00163 -0.00003 1.08290 D54 -0.91760 0.00003 0.00061 0.00158 0.00219 -0.91540 D55 0.94938 0.00007 0.00153 -0.00604 -0.00451 0.94486 D56 -1.14952 -0.00005 -0.00027 -0.00219 -0.00245 -1.15197 D57 3.09267 0.00003 -0.00075 0.00008 -0.00068 3.09200 D58 3.05696 0.00004 0.00068 -0.00449 -0.00381 3.05315 D59 0.95807 -0.00008 -0.00112 -0.00064 -0.00175 0.95632 D60 -1.08292 0.00000 -0.00160 0.00163 0.00003 -1.08290 D61 -1.22570 0.00001 0.00167 -0.00770 -0.00603 -1.23173 D62 2.95859 -0.00011 -0.00013 -0.00385 -0.00397 2.95462 D63 0.91760 -0.00003 -0.00061 -0.00158 -0.00219 0.91540 D64 -1.08137 -0.00001 0.00037 -0.00135 -0.00098 -1.08235 D65 1.08137 0.00001 -0.00037 0.00135 0.00098 1.08235 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 -1.19814 0.00019 0.00088 0.02060 0.02148 -1.17667 D68 0.91623 0.00016 0.00105 0.01964 0.02069 0.93692 D69 2.99899 0.00017 0.00129 0.01909 0.02038 3.01936 D70 3.00227 0.00030 0.00082 0.02231 0.02313 3.02540 D71 -1.16653 0.00027 0.00099 0.02134 0.02234 -1.14420 D72 0.91622 0.00028 0.00123 0.02079 0.02203 0.93825 D73 0.95607 -0.00028 0.00039 0.01340 0.01378 0.96985 D74 3.07045 -0.00031 0.00056 0.01244 0.01299 3.08344 D75 -1.12999 -0.00030 0.00081 0.01188 0.01268 -1.11730 D76 1.19814 -0.00019 -0.00088 -0.02060 -0.02148 1.17667 D77 -2.99899 -0.00017 -0.00129 -0.01909 -0.02038 -3.01936 D78 -0.91623 -0.00016 -0.00105 -0.01964 -0.02069 -0.93692 D79 -3.00227 -0.00030 -0.00082 -0.02231 -0.02313 -3.02540 D80 -0.91622 -0.00028 -0.00123 -0.02079 -0.02203 -0.93825 D81 1.16653 -0.00027 -0.00099 -0.02134 -0.02234 1.14420 D82 -0.95607 0.00028 -0.00039 -0.01340 -0.01378 -0.96985 D83 1.12999 0.00030 -0.00081 -0.01188 -0.01268 1.11730 D84 -3.07045 0.00031 -0.00056 -0.01244 -0.01299 -3.08344 D85 1.06375 -0.00008 0.00017 -0.00192 -0.00175 1.06200 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.06375 0.00008 -0.00017 0.00192 0.00175 -1.06200 D88 -1.06131 0.00026 0.00044 0.00359 0.00403 -1.05728 D89 1.01653 0.00034 0.00027 0.00551 0.00579 1.02231 D90 3.09436 0.00042 0.00011 0.00743 0.00754 3.10190 D91 -3.09436 -0.00042 -0.00011 -0.00743 -0.00754 -3.10190 D92 -1.01653 -0.00034 -0.00027 -0.00551 -0.00579 -1.02231 D93 1.06131 -0.00026 -0.00044 -0.00359 -0.00403 1.05728 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.050350 0.001800 NO RMS Displacement 0.011224 0.001200 NO Predicted change in Energy=-8.581238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018056 0.005097 0.020437 2 6 0 -0.008549 0.005014 1.553685 3 6 0 1.445470 0.005097 2.040273 4 6 0 2.229328 -1.182581 1.477281 5 6 0 2.199096 -1.215778 -0.045922 6 6 0 0.761077 -1.182581 -0.549076 7 1 0 0.266446 -2.112284 -0.242178 8 1 0 0.762741 -1.155911 -1.641946 9 1 0 2.691172 -2.123865 -0.402469 10 8 0 2.980812 -0.156346 -0.612335 11 1 0 2.595063 0.684144 -0.332831 12 1 0 1.783634 -2.112284 1.851719 13 1 0 3.268353 -1.155911 1.816091 14 1 0 1.491366 -0.024857 3.130746 15 1 0 1.932933 0.942862 1.742790 16 6 0 -0.883698 1.116480 2.187797 17 6 0 -2.332392 0.967640 1.707513 18 1 0 -2.435578 1.177043 0.641055 19 1 0 -2.704116 -0.045105 1.895005 20 1 0 -2.978881 1.667845 2.244168 21 6 0 -0.878524 0.967640 3.714021 22 1 0 0.102746 1.177043 4.144240 23 1 0 -1.589844 1.667845 4.161202 24 1 0 -1.172469 -0.045105 4.008857 25 6 0 -0.386723 2.519953 1.827701 26 1 0 -0.408350 2.693601 0.748817 27 1 0 -1.030998 3.271258 2.294527 28 1 0 0.631758 2.693601 2.184287 29 1 0 -0.454712 -0.950500 1.876964 30 1 0 -1.039990 -0.024857 -0.362822 31 1 0 0.416458 0.942862 -0.350123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533278 0.000000 3 C 2.494323 1.533278 0.000000 4 C 2.929796 2.534623 1.530350 0.000000 5 C 2.531936 2.987102 2.531936 1.523865 0.000000 6 C 1.530350 2.534623 2.929796 2.502375 1.523865 7 H 2.152490 2.789929 3.329112 2.770161 2.139480 8 H 2.172808 3.486358 3.920815 3.446906 2.148020 9 H 3.471490 3.955650 3.471490 2.152389 1.092651 10 O 3.069148 3.695127 3.069148 2.446300 1.433283 11 H 2.722920 3.286177 2.722920 2.625820 1.961839 12 H 3.329112 2.789929 2.152490 1.096902 2.139480 13 H 3.920815 3.486358 2.172808 1.093196 2.148020 14 H 3.457351 2.176640 1.091849 2.149153 3.465602 15 H 2.766273 2.164411 1.097962 2.162372 2.816037 16 C 2.584949 1.550270 2.584949 3.934647 4.464589 17 C 3.021402 2.520031 3.912731 5.048341 5.326935 18 H 2.757361 2.845525 4.288800 5.294189 5.260964 19 H 3.275889 2.717552 4.152431 5.080080 5.401774 20 H 4.059088 3.473419 4.730876 5.986525 6.353837 21 C 3.912731 2.520031 3.021402 4.391492 5.326935 22 H 4.288800 2.845525 2.757361 4.147631 5.260964 23 H 4.730876 3.473419 4.059088 5.469409 6.353837 24 H 4.152431 2.717552 3.275889 4.390324 5.401774 25 C 3.118753 2.557932 3.118753 4.547007 4.914531 26 H 2.812636 2.834811 3.511775 4.744764 4.765882 27 H 4.106744 3.501799 4.106744 5.579811 6.003724 28 H 3.511775 2.834811 2.812636 4.251691 4.765882 29 H 2.133196 1.102986 2.133196 2.723541 3.287942 30 H 1.091849 2.176640 3.457351 3.926161 3.465602 31 H 1.097962 2.164411 2.766273 3.338174 2.816037 6 7 8 9 10 6 C 0.000000 7 H 1.096902 0.000000 8 H 1.093196 1.766439 0.000000 9 H 2.152389 2.430046 2.488390 0.000000 10 O 2.446300 3.366080 2.641792 1.999767 0.000000 11 H 2.625820 3.640150 2.908090 2.810517 0.966100 12 H 2.770161 2.585781 3.763319 2.430046 3.366080 13 H 3.446906 3.763319 4.270376 2.488390 2.641792 14 H 3.926161 4.151433 4.958706 4.281236 4.030682 15 H 3.338174 4.006395 4.150980 3.818623 2.802307 16 C 3.934647 4.201491 4.747784 5.476223 4.939156 17 C 4.391492 4.476739 5.030725 6.264633 5.905521 18 H 4.147631 4.347495 4.569903 6.186155 5.717184 19 H 4.390324 4.202978 5.075727 6.221637 6.214301 20 H 5.469409 5.568074 6.088942 7.316506 6.856036 21 C 5.048341 5.142801 5.990793 6.264633 5.905521 22 H 5.294189 5.485174 6.273612 6.186155 5.717184 23 H 5.986525 6.093024 6.869117 7.316506 6.856036 24 H 5.080080 4.941154 6.075401 6.221637 6.214301 25 C 4.547007 5.115531 5.183791 6.001013 4.945366 26 H 4.251691 4.953176 4.680378 5.842986 4.632640 27 H 5.579811 6.091039 6.189761 7.087714 6.024362 28 H 4.744764 5.396084 5.429176 5.842986 4.632640 29 H 2.723541 2.522018 3.729223 4.058225 4.316262 30 H 2.149153 2.465499 2.482998 4.281236 4.030682 31 H 2.162372 3.060731 2.488688 3.818623 2.802307 11 12 13 14 15 11 H 0.000000 12 H 3.640150 0.000000 13 H 2.908090 1.766439 0.000000 14 H 3.703673 2.465499 2.482998 0.000000 15 H 2.193981 3.060731 2.488688 1.748681 0.000000 16 C 4.317668 4.201491 4.747784 2.798702 2.856849 17 C 5.340710 5.142801 5.990793 4.199020 4.265543 18 H 5.147694 5.485174 6.273612 4.802501 4.511380 19 H 5.794511 4.941154 6.075401 4.373732 4.743572 20 H 6.219119 6.093024 6.869117 4.861519 4.990280 21 C 5.340710 4.476739 5.030725 2.634699 3.433753 22 H 5.147694 4.347495 4.569903 2.097617 3.028429 23 H 6.219119 5.568074 6.088942 3.663459 4.334083 24 H 5.794511 4.202978 5.075727 2.804907 3.969214 25 C 4.114503 5.115531 5.183791 3.420703 2.806284 26 H 3.772051 5.396084 5.429176 4.083200 3.087827 27 H 5.171507 6.091039 6.189761 4.233906 3.809295 28 H 3.772051 4.953176 4.680378 3.004118 2.225548 29 H 4.105652 2.522018 3.729223 2.493191 3.050192 30 H 3.703673 4.151433 4.958706 4.314253 3.769397 31 H 2.193981 4.006395 4.150980 3.769397 2.584566 16 17 18 19 20 16 C 0.000000 17 C 1.533473 0.000000 18 H 2.191896 1.091709 0.000000 19 H 2.179203 1.094982 1.771482 0.000000 20 H 2.167250 1.093724 1.762395 1.769635 0.000000 21 C 1.533473 2.477863 3.451287 2.768981 2.657490 22 H 2.191896 3.451287 4.326129 3.798839 3.653435 23 H 2.167250 2.657490 3.653435 3.051467 2.367371 24 H 2.179203 2.768981 3.798839 2.610424 3.051467 25 C 1.531794 2.491937 2.722010 3.457508 2.760220 26 H 2.187220 2.756806 2.534012 3.752972 3.145772 27 H 2.162442 2.710141 3.015385 3.735934 2.523433 28 H 2.187220 3.463010 3.753673 4.325766 3.753995 29 H 2.133788 2.689546 3.158756 2.424847 3.655407 30 H 2.798702 2.634699 2.097617 2.804907 3.663459 31 H 2.856849 3.433753 3.028429 3.969214 4.334083 21 22 23 24 25 21 C 0.000000 22 H 1.091709 0.000000 23 H 1.093724 1.762395 0.000000 24 H 1.094982 1.771482 1.769635 0.000000 25 C 2.491937 2.722010 2.760220 3.457508 0.000000 26 H 3.463010 3.753673 3.753995 4.325766 1.092983 27 H 2.710141 3.015385 2.523433 3.735934 1.094292 28 H 2.756806 2.534012 3.145772 3.752972 1.092983 29 H 2.689546 3.158756 3.655407 2.424847 3.471469 30 H 4.199020 4.802501 4.861519 4.373732 3.420703 31 H 4.265543 4.511380 4.990280 4.743572 2.806284 26 27 28 29 30 26 H 0.000000 27 H 1.763689 0.000000 28 H 1.772681 1.763689 0.000000 29 H 3.815014 4.281320 3.815014 0.000000 30 H 3.004118 4.233906 4.083200 2.493191 0.000000 31 H 2.225548 3.809295 3.087827 3.050192 1.748681 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008048 -0.391908 1.247162 2 6 0 0.444838 0.385745 0.000000 3 6 0 0.008048 -0.391908 -1.247162 4 6 0 0.571080 -1.814915 -1.251188 5 6 0 0.174411 -2.589091 0.000000 6 6 0 0.571080 -1.814915 1.251188 7 1 0 1.666001 -1.763882 1.292891 8 1 0 0.233196 -2.362140 2.135188 9 1 0 0.668660 -3.563568 0.000000 10 8 0 -1.222007 -2.912071 0.000000 11 1 0 -1.721607 -2.085181 0.000000 12 1 0 1.666001 -1.763882 -1.292891 13 1 0 0.233196 -2.362140 -2.135188 14 1 0 0.329250 0.118902 -2.157127 15 1 0 -1.088355 -0.429116 -1.292283 16 6 0 0.004886 1.872278 0.000000 17 6 0 0.571080 2.576559 1.238931 18 1 0 0.123026 2.206350 2.163064 19 1 0 1.655371 2.439064 1.305212 20 1 0 0.371057 3.650417 1.183685 21 6 0 0.571080 2.576559 -1.238931 22 1 0 0.123026 2.206350 -2.163064 23 1 0 0.371057 3.650417 -1.183685 24 1 0 1.655371 2.439064 -1.305212 25 6 0 -1.519341 2.024348 0.000000 26 1 0 -1.972127 1.572688 0.886341 27 1 0 -1.784858 3.085939 0.000000 28 1 0 -1.972127 1.572688 -0.886341 29 1 0 1.547752 0.398299 0.000000 30 1 0 0.329250 0.118902 2.157127 31 1 0 -1.088355 -0.429116 1.292283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9864772 0.6736436 0.6282367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 699.8992040744 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.89D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000592 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -465.321407310 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0006 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.11995825D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2836926189 words. Actual scratch disk usage= 2642001645 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7370539043D-01 E2= -0.2194368633D+00 alpha-beta T2 = 0.4289844313D+00 E2= -0.1367182035D+01 beta-beta T2 = 0.7370539043D-01 E2= -0.2194368633D+00 ANorm= 0.1255545783D+01 E2 = -0.1806055762D+01 EUMP2 = -0.46712746307150D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=2.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.87D-04 Max=8.49D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.39D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.83D-06 Max=4.41D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-06 Max=1.64D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.66D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.77D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.91D-08 Max=3.53D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.94D-09 Max=8.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.22D-10 Max=6.61D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.97D-11 Max=5.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714910 0.000267898 -0.000291777 2 6 -0.000122508 0.000012247 0.000088766 3 6 0.000499934 0.000267898 -0.000588470 4 6 -0.000893948 -0.000325702 0.000080832 5 6 0.000001921 -0.000090525 -0.000001392 6 6 -0.000355246 -0.000325702 0.000824304 7 1 -0.000095790 -0.000009511 -0.000215259 8 1 0.000096527 0.000028016 -0.000301074 9 1 0.000071941 -0.000128925 -0.000052127 10 8 0.000173309 0.000901591 -0.000125576 11 1 0.000185185 -0.000420675 -0.000134181 12 1 0.000174716 -0.000009511 0.000158071 13 1 0.000316163 0.000028016 0.000002049 14 1 0.000115798 -0.000241733 0.000186375 15 1 -0.000106428 -0.000162451 0.000056943 16 6 0.000143818 -0.000181892 -0.000104207 17 6 0.000404832 0.000111516 0.000503572 18 1 -0.000073203 0.000202264 0.000027251 19 1 0.000015456 -0.000114249 0.000027828 20 1 -0.000185881 0.000095241 0.000094459 21 6 -0.000352431 0.000111516 -0.000541540 22 1 -0.000048696 0.000202264 0.000061074 23 1 -0.000147656 0.000095241 0.000147214 24 1 -0.000021630 -0.000114249 -0.000023355 25 6 -0.000254522 -0.000114269 0.000184421 26 1 -0.000107741 0.000063999 -0.000066439 27 1 0.000016222 0.000154092 -0.000011754 28 1 0.000029576 0.000063999 0.000123076 29 1 0.000033668 0.000037779 -0.000024395 30 1 -0.000141037 -0.000241733 -0.000168087 31 1 -0.000087259 -0.000162451 0.000083398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901591 RMS 0.000259073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913470 RMS 0.000161211 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= -5.21D-05 DEPred=-8.58D-05 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.7142D-01 3.1676D-01 Trust test= 6.07D-01 RLast= 1.06D-01 DXMaxT set to 5.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00263 0.00431 Eigenvalues --- 0.00452 0.00546 0.01556 0.01790 0.01862 Eigenvalues --- 0.03482 0.03633 0.03810 0.04292 0.04335 Eigenvalues --- 0.04388 0.04704 0.04717 0.04816 0.04919 Eigenvalues --- 0.05256 0.05314 0.05319 0.05424 0.05528 Eigenvalues --- 0.05538 0.05552 0.05748 0.06076 0.06272 Eigenvalues --- 0.06350 0.07633 0.07901 0.08133 0.08154 Eigenvalues --- 0.08184 0.08668 0.09115 0.12211 0.13418 Eigenvalues --- 0.14312 0.14454 0.15527 0.15688 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16048 0.16295 0.18024 Eigenvalues --- 0.21115 0.26076 0.26711 0.26747 0.27033 Eigenvalues --- 0.27695 0.28070 0.28374 0.28505 0.28650 Eigenvalues --- 0.30101 0.30233 0.30923 0.30938 0.31546 Eigenvalues --- 0.31711 0.31882 0.31944 0.32112 0.32185 Eigenvalues --- 0.32187 0.32187 0.32216 0.32319 0.32336 Eigenvalues --- 0.32897 0.34807 0.34846 0.35313 0.35651 Eigenvalues --- 0.40870 0.59457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12614928D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70903 0.27393 0.01705 Iteration 1 RMS(Cart)= 0.00618125 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00004124 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 6.12D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89748 0.00035 0.00070 -0.00016 0.00053 2.89801 R2 2.89194 0.00001 0.00092 -0.00098 -0.00006 2.89188 R3 2.06330 0.00020 -0.00041 0.00117 0.00076 2.06405 R4 2.07485 -0.00020 -0.00084 0.00055 -0.00029 2.07455 R5 2.89748 0.00035 0.00070 -0.00016 0.00053 2.89801 R6 2.92959 0.00091 0.00091 0.00016 0.00107 2.93066 R7 2.08434 -0.00005 -0.00049 0.00050 0.00002 2.08436 R8 2.89194 0.00001 0.00092 -0.00098 -0.00006 2.89188 R9 2.06330 0.00020 -0.00041 0.00117 0.00076 2.06405 R10 2.07485 -0.00020 -0.00084 0.00055 -0.00029 2.07455 R11 2.87969 0.00002 0.00035 -0.00019 0.00016 2.87985 R12 2.07284 -0.00001 -0.00054 0.00060 0.00006 2.07291 R13 2.06584 0.00030 -0.00003 0.00088 0.00084 2.06669 R14 2.87969 0.00002 0.00035 -0.00019 0.00016 2.87985 R15 2.06481 0.00016 -0.00030 0.00080 0.00050 2.06531 R16 2.70851 0.00065 -0.00211 0.00349 0.00138 2.70989 R17 2.07284 -0.00001 -0.00054 0.00060 0.00006 2.07291 R18 2.06584 0.00030 -0.00003 0.00088 0.00084 2.06669 R19 1.82566 -0.00048 -0.00013 -0.00054 -0.00067 1.82499 R20 2.89784 -0.00039 -0.00046 -0.00054 -0.00100 2.89684 R21 2.89784 -0.00039 -0.00046 -0.00054 -0.00100 2.89684 R22 2.89467 0.00000 -0.00021 0.00003 -0.00019 2.89448 R23 2.06303 0.00002 -0.00019 0.00044 0.00025 2.06328 R24 2.06922 0.00011 -0.00019 0.00052 0.00033 2.06955 R25 2.06684 0.00022 -0.00008 0.00060 0.00052 2.06736 R26 2.06303 0.00002 -0.00019 0.00044 0.00025 2.06328 R27 2.06684 0.00022 -0.00008 0.00060 0.00052 2.06736 R28 2.06922 0.00011 -0.00019 0.00052 0.00033 2.06955 R29 2.06544 0.00008 -0.00034 0.00072 0.00038 2.06581 R30 2.06791 0.00009 -0.00012 0.00040 0.00028 2.06819 R31 2.06544 0.00008 -0.00034 0.00072 0.00038 2.06581 A1 1.94866 0.00015 0.00029 -0.00067 -0.00038 1.94829 A2 1.93565 0.00004 -0.00108 0.00127 0.00020 1.93584 A3 1.91249 -0.00004 0.00136 -0.00096 0.00040 1.91289 A4 1.90138 -0.00025 -0.00173 0.00000 -0.00172 1.89967 A5 1.91322 0.00003 -0.00004 0.00112 0.00108 1.91430 A6 1.84977 0.00006 0.00121 -0.00074 0.00047 1.85024 A7 1.89993 -0.00037 0.00113 -0.00235 -0.00121 1.89872 A8 1.98831 0.00028 0.00118 0.00042 0.00161 1.98992 A9 1.86568 -0.00001 -0.00195 0.00141 -0.00054 1.86514 A10 1.98831 0.00028 0.00118 0.00042 0.00161 1.98992 A11 1.86568 -0.00001 -0.00195 0.00141 -0.00054 1.86514 A12 1.84716 -0.00020 -0.00013 -0.00106 -0.00120 1.84596 A13 1.94866 0.00015 0.00029 -0.00067 -0.00038 1.94829 A14 1.93565 0.00004 -0.00108 0.00127 0.00020 1.93584 A15 1.91249 -0.00004 0.00136 -0.00096 0.00040 1.91289 A16 1.90138 -0.00025 -0.00173 0.00000 -0.00172 1.89967 A17 1.91322 0.00003 -0.00004 0.00112 0.00108 1.91430 A18 1.84977 0.00006 0.00121 -0.00074 0.00047 1.85024 A19 1.95462 0.00002 0.00003 -0.00019 -0.00015 1.95447 A20 1.90084 0.00000 -0.00009 0.00130 0.00121 1.90205 A21 1.93251 0.00001 -0.00091 0.00002 -0.00089 1.93162 A22 1.89092 0.00016 0.00155 0.00048 0.00203 1.89295 A23 1.90623 -0.00015 -0.00058 -0.00098 -0.00156 1.90467 A24 1.87661 -0.00004 0.00005 -0.00063 -0.00058 1.87603 A25 1.92654 -0.00009 -0.00047 -0.00054 -0.00101 1.92553 A26 1.91277 0.00003 -0.00003 0.00010 0.00007 1.91284 A27 1.94775 0.00003 -0.00006 0.00046 0.00040 1.94815 A28 1.91277 0.00003 -0.00003 0.00010 0.00007 1.91284 A29 1.94775 0.00003 -0.00006 0.00046 0.00040 1.94815 A30 1.81289 -0.00002 0.00073 -0.00058 0.00014 1.81303 A31 1.95462 0.00002 0.00003 -0.00019 -0.00015 1.95447 A32 1.90084 0.00000 -0.00009 0.00130 0.00121 1.90205 A33 1.93251 0.00001 -0.00091 0.00002 -0.00089 1.93162 A34 1.89092 0.00016 0.00155 0.00048 0.00203 1.89295 A35 1.90623 -0.00015 -0.00058 -0.00098 -0.00156 1.90467 A36 1.87661 -0.00004 0.00005 -0.00063 -0.00058 1.87603 A37 1.88700 -0.00002 0.00080 -0.00073 0.00007 1.88707 A38 1.91305 0.00013 0.00090 -0.00004 0.00086 1.91391 A39 1.91305 0.00013 0.00090 -0.00004 0.00086 1.91391 A40 1.95798 0.00014 0.00176 0.00025 0.00201 1.95999 A41 1.88125 -0.00034 -0.00187 -0.00128 -0.00315 1.87810 A42 1.89843 -0.00004 -0.00094 0.00052 -0.00041 1.89802 A43 1.89843 -0.00004 -0.00094 0.00052 -0.00041 1.89802 A44 1.95695 0.00006 0.00033 -0.00011 0.00022 1.95717 A45 1.93569 -0.00008 0.00022 -0.00038 -0.00016 1.93553 A46 1.92047 0.00007 0.00034 -0.00025 0.00008 1.92056 A47 1.88871 0.00006 -0.00009 0.00068 0.00059 1.88930 A48 1.87617 -0.00011 -0.00066 0.00002 -0.00064 1.87553 A49 1.88330 -0.00001 -0.00018 0.00007 -0.00010 1.88320 A50 1.95695 0.00006 0.00033 -0.00011 0.00022 1.95717 A51 1.92047 0.00007 0.00034 -0.00025 0.00008 1.92056 A52 1.93569 -0.00008 0.00022 -0.00038 -0.00016 1.93553 A53 1.87617 -0.00011 -0.00066 0.00002 -0.00064 1.87553 A54 1.88871 0.00006 -0.00009 0.00068 0.00059 1.88930 A55 1.88330 -0.00001 -0.00018 0.00007 -0.00010 1.88320 A56 1.95109 0.00000 0.00052 -0.00060 -0.00008 1.95101 A57 1.91532 0.00015 0.00021 0.00033 0.00054 1.91586 A58 1.95109 0.00000 0.00052 -0.00060 -0.00008 1.95101 A59 1.87588 -0.00011 -0.00081 0.00031 -0.00049 1.87539 A60 1.89150 0.00005 0.00026 0.00031 0.00057 1.89207 A61 1.87588 -0.00011 -0.00081 0.00031 -0.00049 1.87539 D1 0.98823 -0.00006 -0.00262 0.00411 0.00148 0.98971 D2 -3.05508 0.00024 0.00087 0.00304 0.00391 -3.05117 D3 -1.02121 0.00014 0.00010 0.00289 0.00298 -1.01823 D4 3.11228 -0.00025 -0.00537 0.00453 -0.00084 3.11144 D5 -0.93103 0.00005 -0.00188 0.00347 0.00159 -0.92944 D6 1.10284 -0.00005 -0.00265 0.00331 0.00066 1.10350 D7 -1.13481 -0.00017 -0.00370 0.00380 0.00010 -1.13471 D8 1.10507 0.00013 -0.00021 0.00273 0.00252 1.10759 D9 3.13894 0.00003 -0.00098 0.00258 0.00160 3.14054 D10 -0.98818 -0.00018 0.00063 -0.00246 -0.00184 -0.99002 D11 1.10286 0.00003 0.00252 -0.00112 0.00140 1.10426 D12 -3.12038 -0.00001 0.00199 -0.00108 0.00091 -3.11947 D13 -3.13191 -0.00015 0.00298 -0.00362 -0.00065 -3.13255 D14 -1.04086 0.00006 0.00487 -0.00228 0.00259 -1.03827 D15 1.01908 0.00002 0.00434 -0.00224 0.00210 1.02118 D16 1.13443 -0.00011 0.00252 -0.00336 -0.00084 1.13359 D17 -3.05771 0.00011 0.00441 -0.00201 0.00239 -3.05532 D18 -0.99777 0.00006 0.00388 -0.00198 0.00190 -0.99587 D19 -0.98823 0.00006 0.00262 -0.00411 -0.00148 -0.98971 D20 -3.11228 0.00025 0.00537 -0.00453 0.00084 -3.11144 D21 1.13481 0.00017 0.00370 -0.00380 -0.00010 1.13471 D22 3.05508 -0.00024 -0.00087 -0.00304 -0.00391 3.05117 D23 0.93103 -0.00005 0.00188 -0.00347 -0.00159 0.92944 D24 -1.10507 -0.00013 0.00021 -0.00273 -0.00252 -1.10759 D25 1.02121 -0.00014 -0.00010 -0.00289 -0.00298 1.01823 D26 -1.10284 0.00005 0.00265 -0.00331 -0.00066 -1.10350 D27 -3.13894 -0.00003 0.00098 -0.00258 -0.00160 -3.14054 D28 1.01390 0.00014 -0.00122 0.00208 0.00085 1.01475 D29 3.07533 -0.00012 -0.00243 0.00047 -0.00196 3.07338 D30 -1.09698 0.00001 -0.00183 0.00127 -0.00055 -1.09753 D31 -3.07533 0.00012 0.00243 -0.00047 0.00196 -3.07338 D32 -1.01390 -0.00014 0.00122 -0.00208 -0.00085 -1.01475 D33 1.09698 -0.00001 0.00183 -0.00127 0.00055 1.09753 D34 -1.03072 0.00013 0.00060 0.00080 0.00140 -1.02931 D35 1.03072 -0.00013 -0.00060 -0.00080 -0.00140 1.02931 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.98818 0.00018 -0.00063 0.00246 0.00184 0.99002 D38 -1.10286 -0.00003 -0.00252 0.00112 -0.00140 -1.10426 D39 3.12038 0.00001 -0.00199 0.00108 -0.00091 3.11947 D40 3.13191 0.00015 -0.00298 0.00362 0.00065 3.13255 D41 1.04086 -0.00006 -0.00487 0.00228 -0.00259 1.03827 D42 -1.01908 -0.00002 -0.00434 0.00224 -0.00210 -1.02118 D43 -1.13443 0.00011 -0.00252 0.00336 0.00084 -1.13359 D44 3.05771 -0.00011 -0.00441 0.00201 -0.00239 3.05532 D45 0.99777 -0.00006 -0.00388 0.00198 -0.00190 0.99587 D46 -0.94486 -0.00006 -0.00160 0.00042 -0.00118 -0.94604 D47 -3.05315 -0.00006 -0.00124 0.00057 -0.00067 -3.05382 D48 1.23173 -0.00007 -0.00207 0.00095 -0.00112 1.23062 D49 1.15197 0.00006 -0.00066 0.00224 0.00158 1.15355 D50 -0.95632 0.00006 -0.00030 0.00239 0.00209 -0.95423 D51 -2.95462 0.00005 -0.00113 0.00277 0.00164 -2.95298 D52 -3.09200 0.00002 -0.00006 0.00122 0.00116 -3.09084 D53 1.08290 0.00002 0.00031 0.00137 0.00167 1.08457 D54 -0.91540 0.00001 -0.00052 0.00175 0.00122 -0.91418 D55 0.94486 0.00006 0.00160 -0.00042 0.00118 0.94604 D56 -1.15197 -0.00006 0.00066 -0.00224 -0.00158 -1.15355 D57 3.09200 -0.00002 0.00006 -0.00122 -0.00116 3.09084 D58 3.05315 0.00006 0.00124 -0.00057 0.00067 3.05382 D59 0.95632 -0.00006 0.00030 -0.00239 -0.00209 0.95423 D60 -1.08290 -0.00002 -0.00031 -0.00137 -0.00167 -1.08457 D61 -1.23173 0.00007 0.00207 -0.00095 0.00112 -1.23062 D62 2.95462 -0.00005 0.00113 -0.00277 -0.00164 2.95298 D63 0.91540 -0.00001 0.00052 -0.00175 -0.00122 0.91418 D64 -1.08235 0.00004 0.00035 0.00001 0.00036 -1.08198 D65 1.08235 -0.00004 -0.00035 -0.00001 -0.00036 1.08198 D66 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 -1.17667 -0.00016 -0.00609 -0.00933 -0.01541 -1.19208 D68 0.93692 -0.00009 -0.00582 -0.00880 -0.01462 0.92230 D69 3.01936 -0.00011 -0.00569 -0.00911 -0.01480 3.00456 D70 3.02540 -0.00019 -0.00658 -0.00850 -0.01508 3.01032 D71 -1.14420 -0.00012 -0.00632 -0.00798 -0.01429 -1.15849 D72 0.93825 -0.00014 -0.00618 -0.00829 -0.01447 0.92378 D73 0.96985 0.00007 -0.00394 -0.00870 -0.01264 0.95721 D74 3.08344 0.00013 -0.00368 -0.00817 -0.01185 3.07159 D75 -1.11730 0.00012 -0.00354 -0.00848 -0.01202 -1.12933 D76 1.17667 0.00016 0.00609 0.00933 0.01541 1.19208 D77 -3.01936 0.00011 0.00569 0.00911 0.01480 -3.00456 D78 -0.93692 0.00009 0.00582 0.00880 0.01462 -0.92230 D79 -3.02540 0.00019 0.00658 0.00850 0.01508 -3.01032 D80 -0.93825 0.00014 0.00618 0.00829 0.01447 -0.92378 D81 1.14420 0.00012 0.00632 0.00798 0.01429 1.15849 D82 -0.96985 -0.00007 0.00394 0.00870 0.01264 -0.95721 D83 1.11730 -0.00012 0.00354 0.00848 0.01202 1.12933 D84 -3.08344 -0.00013 0.00368 0.00817 0.01185 -3.07159 D85 1.06200 0.00003 0.00054 -0.00023 0.00031 1.06231 D86 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D87 -1.06200 -0.00003 -0.00054 0.00023 -0.00031 -1.06231 D88 -1.05728 -0.00019 -0.00109 -0.00070 -0.00179 -1.05907 D89 1.02231 -0.00023 -0.00163 -0.00047 -0.00211 1.02021 D90 3.10190 -0.00026 -0.00217 -0.00024 -0.00242 3.09949 D91 -3.10190 0.00026 0.00217 0.00024 0.00242 -3.09949 D92 -1.02231 0.00023 0.00163 0.00047 0.00211 -1.02021 D93 1.05728 0.00019 0.00109 0.00070 0.00179 1.05907 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.029725 0.001800 NO RMS Displacement 0.006180 0.001200 NO Predicted change in Energy=-1.896246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015409 0.005936 0.018901 2 6 0 -0.006827 0.007446 1.552437 3 6 0 1.447754 0.005936 2.038237 4 6 0 2.228506 -1.184771 1.477420 5 6 0 2.198985 -1.219849 -0.045842 6 6 0 0.760689 -1.184771 -0.548339 7 1 0 0.263178 -2.113297 -0.242412 8 1 0 0.763571 -1.158271 -1.641657 9 1 0 2.689327 -2.129683 -0.401132 10 8 0 2.983133 -0.162171 -0.614017 11 1 0 2.599192 0.679172 -0.335822 12 1 0 1.782839 -2.113297 1.854898 13 1 0 3.268337 -1.158271 1.815213 14 1 0 1.494503 -0.023806 3.129080 15 1 0 1.936722 0.942376 1.739622 16 6 0 -0.883125 1.118322 2.187382 17 6 0 -2.331950 0.968548 1.709479 18 1 0 -2.439785 1.192773 0.646364 19 1 0 -2.697744 -0.048817 1.884214 20 1 0 -2.980731 1.657938 2.257798 21 6 0 -0.880254 0.968548 3.712988 22 1 0 0.096391 1.192773 4.146585 23 1 0 -1.603372 1.657938 4.158715 24 1 0 -1.160230 -0.048817 4.006163 25 6 0 -0.389520 2.523500 1.829727 26 1 0 -0.411892 2.699016 0.750960 27 1 0 -1.035340 3.272994 2.297673 28 1 0 0.628618 2.699016 2.186986 29 1 0 -0.453211 -0.947921 1.875876 30 1 0 -1.037430 -0.023806 -0.365284 31 1 0 0.420649 0.942376 -0.352736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533561 0.000000 3 C 2.493705 1.533561 0.000000 4 C 2.929201 2.534507 1.530318 0.000000 5 C 2.531853 2.987700 2.531853 1.523952 0.000000 6 C 1.530318 2.534507 2.929201 2.501637 1.523952 7 H 2.153380 2.791404 3.331025 2.771732 2.141083 8 H 2.172473 3.486351 3.919835 3.446067 2.147285 9 H 3.471727 3.956387 3.471727 2.152713 1.092915 10 O 3.069218 3.696235 3.069218 2.447301 1.434013 11 H 2.723088 3.287563 2.723088 2.626698 1.962278 12 H 3.331025 2.791404 2.153380 1.096936 2.141083 13 H 3.919835 3.486351 2.172473 1.093643 2.147285 14 H 3.457447 2.177332 1.092250 2.148158 3.465104 15 H 2.765613 2.164836 1.097807 2.163018 2.816360 16 C 2.587015 1.550838 2.587015 3.935802 4.466961 17 C 3.025068 2.520828 3.914187 5.048603 5.329128 18 H 2.771262 2.853990 4.296377 5.304368 5.274285 19 H 3.267616 2.711877 4.148720 5.071865 5.392067 20 H 4.066314 3.473581 4.731680 5.985494 6.357505 21 C 3.914187 2.520828 3.025068 4.393056 5.329128 22 H 4.296377 2.853990 2.771262 4.162099 5.274285 23 H 4.731680 3.473581 4.066314 5.472991 6.357505 24 H 4.148720 2.711877 3.267616 4.378181 5.392067 25 C 3.123648 2.560053 3.123648 4.552961 4.922477 26 H 2.818827 2.837426 3.516823 4.752183 4.775885 27 H 4.111779 3.503857 4.111779 5.585443 6.011536 28 H 3.516823 2.837426 2.818827 4.259921 4.775885 29 H 2.133043 1.102995 2.133043 2.721484 3.286501 30 H 1.092250 2.177332 3.457447 3.925524 3.465104 31 H 1.097807 2.164836 2.765613 3.338050 2.816360 6 7 8 9 10 6 C 0.000000 7 H 1.096936 0.000000 8 H 1.093643 1.766452 0.000000 9 H 2.152713 2.431391 2.488188 0.000000 10 O 2.447301 3.367958 2.640969 2.000686 0.000000 11 H 2.626698 3.641918 2.907044 2.811060 0.965744 12 H 2.771732 2.589996 3.765219 2.431391 3.367958 13 H 3.446067 3.765219 4.268935 2.488188 2.640969 14 H 3.925524 4.153203 4.957944 4.280738 4.030626 15 H 3.338050 4.008285 4.149946 3.819266 2.802609 16 C 3.935802 4.202531 4.749318 5.478353 4.943223 17 C 4.393056 4.476866 5.033460 6.266333 5.909929 18 H 4.162099 4.361884 4.585187 6.200303 5.729963 19 H 4.378181 4.189472 5.063927 6.210744 6.206962 20 H 5.472991 5.567424 6.095620 7.318848 6.864969 21 C 5.048603 5.142995 5.991473 6.266333 5.909929 22 H 5.304368 5.497382 6.283015 6.200303 5.729963 23 H 5.985494 6.089018 6.868607 7.318848 6.864969 24 H 5.071865 4.933412 6.068754 6.210744 6.206962 25 C 4.552961 5.120514 5.189949 6.009005 4.955755 26 H 4.259921 4.959925 4.688816 5.853307 4.644970 27 H 5.585443 6.095105 6.196008 7.095464 6.035431 28 H 4.752183 5.403136 5.436486 5.853307 4.644970 29 H 2.721484 2.521599 3.727982 4.056707 4.315719 30 H 2.148158 2.464275 2.481883 4.280738 4.030626 31 H 2.163018 3.061716 2.488299 3.819266 2.802609 11 12 13 14 15 11 H 0.000000 12 H 3.641918 0.000000 13 H 2.907044 1.766452 0.000000 14 H 3.704061 2.464275 2.481883 0.000000 15 H 2.194450 3.061716 2.488299 1.749188 0.000000 16 C 4.322724 4.202531 4.749318 2.800780 2.860592 17 C 5.346321 5.142995 5.991473 4.200212 4.268858 18 H 5.159435 5.497382 6.283015 4.808594 4.517934 19 H 5.789305 4.933412 6.068754 4.373243 4.741481 20 H 6.230601 6.089018 6.868607 4.859539 4.996187 21 C 5.346321 4.476866 5.033460 2.639164 3.439508 22 H 5.159435 4.361884 4.585187 2.114260 3.040228 23 H 6.230601 5.567424 6.095620 3.672226 4.346988 24 H 5.789305 4.189472 5.063927 2.795981 3.963683 25 C 4.125960 5.120514 5.189949 3.424417 2.814156 26 H 3.785167 5.403136 5.436486 4.086998 3.095032 27 H 5.183920 6.095105 6.196008 4.237952 3.817899 28 H 3.785167 4.959925 4.688816 3.008498 2.235408 29 H 4.105631 2.521599 3.727982 2.493612 3.050175 30 H 3.704061 4.153203 4.957944 4.315237 3.769578 31 H 2.194450 4.008285 4.149946 3.769578 2.583881 16 17 18 19 20 16 C 0.000000 17 C 1.532943 0.000000 18 H 2.191682 1.091842 0.000000 19 H 2.178753 1.095157 1.772106 0.000000 20 H 2.167047 1.093997 1.762306 1.769932 0.000000 21 C 1.532943 2.474161 3.447695 2.771771 2.646666 22 H 2.191682 3.447695 4.322469 3.803559 3.640408 23 H 2.167047 2.646666 3.640408 3.046968 2.347467 24 H 2.178753 2.771771 3.803559 2.620423 3.046968 25 C 1.531695 2.491057 2.715653 3.456542 2.765288 26 H 2.187227 2.756792 2.528253 3.749663 3.154892 27 H 2.162856 2.708808 3.004431 3.737507 2.528743 28 H 2.187227 3.462296 3.749318 4.325152 3.757161 29 H 2.133359 2.688903 3.168714 2.417930 3.650304 30 H 2.800780 2.639164 2.114260 2.795981 3.672226 31 H 2.860592 3.439508 3.040228 3.963683 4.346988 21 22 23 24 25 21 C 0.000000 22 H 1.091842 0.000000 23 H 1.093997 1.762306 0.000000 24 H 1.095157 1.772106 1.769932 0.000000 25 C 2.491057 2.715653 2.765288 3.456542 0.000000 26 H 3.462296 3.749318 3.757161 4.325152 1.093181 27 H 2.708808 3.004431 2.528743 3.737507 1.094439 28 H 2.756792 2.528253 3.154892 3.749663 1.093181 29 H 2.688903 3.168714 3.650304 2.417930 3.472311 30 H 4.200212 4.808594 4.859539 4.373243 3.424417 31 H 4.268858 4.517934 4.996187 4.741481 2.814156 26 27 28 29 30 26 H 0.000000 27 H 1.763650 0.000000 28 H 1.773367 1.763650 0.000000 29 H 3.816712 4.281694 3.816712 0.000000 30 H 3.008498 4.237952 4.086998 2.493612 0.000000 31 H 2.235408 3.817899 3.095032 3.050175 1.749188 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005498 -0.393698 1.246852 2 6 0 0.441822 0.385269 0.000000 3 6 0 0.005498 -0.393698 -1.246852 4 6 0 0.572161 -1.815228 -1.250819 5 6 0 0.176361 -2.590615 0.000000 6 6 0 0.572161 -1.815228 1.250819 7 1 0 1.666950 -1.762748 1.294998 8 1 0 0.233479 -2.363420 2.134467 9 1 0 0.672588 -3.564382 0.000000 10 8 0 -1.220197 -2.916222 0.000000 11 1 0 -1.721131 -2.090555 0.000000 12 1 0 1.666950 -1.762748 -1.294998 13 1 0 0.233479 -2.363420 -2.134467 14 1 0 0.326594 0.116608 -2.157618 15 1 0 -1.090696 -0.432528 -1.291941 16 6 0 0.003987 1.873019 0.000000 17 6 0 0.572161 2.577806 1.237080 18 1 0 0.113769 2.220127 2.161234 19 1 0 1.654373 2.426677 1.310212 20 1 0 0.386484 3.654069 1.173733 21 6 0 0.572161 2.577806 -1.237080 22 1 0 0.113769 2.220127 -2.161234 23 1 0 0.386484 3.654069 -1.173733 24 1 0 1.654373 2.426677 -1.310212 25 6 0 -1.519593 2.030480 0.000000 26 1 0 -1.973953 1.580598 0.886684 27 1 0 -1.781950 3.093009 0.000000 28 1 0 -1.973953 1.580598 -0.886684 29 1 0 1.544750 0.397462 0.000000 30 1 0 0.326594 0.116608 2.157618 31 1 0 -1.090696 -0.432528 1.291941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9877696 0.6725623 0.6274463 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 699.7003457412 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.91D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -465.321460489 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0007 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.11982288D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2834913739 words. Actual scratch disk usage= 2639885771 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7370511207D-01 E2= -0.2194156207D+00 alpha-beta T2 = 0.4290436558D+00 E2= -0.1367188974D+01 beta-beta T2 = 0.7370511207D-01 E2= -0.2194156207D+00 ANorm= 0.1255569146D+01 E2 = -0.1806020216D+01 EUMP2 = -0.46712748070460D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=2.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.88D-04 Max=8.48D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=4.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.84D-06 Max=4.50D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.67D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.77D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.91D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.94D-09 Max=8.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.21D-10 Max=6.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.98D-11 Max=5.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069800 0.000132859 -0.000107555 2 6 -0.000122422 0.000103930 0.000088704 3 6 0.000123945 0.000132859 -0.000032828 4 6 -0.000097278 -0.000016953 0.000006007 5 6 -0.000045024 -0.000288565 0.000032624 6 6 -0.000036007 -0.000016953 0.000090568 7 1 0.000014436 0.000078951 -0.000068662 8 1 0.000004845 -0.000006387 -0.000069168 9 1 0.000029585 0.000061853 -0.000021437 10 8 -0.000000071 0.000171102 0.000000052 11 1 0.000016670 -0.000124331 -0.000012079 12 1 0.000069743 0.000078951 0.000007668 13 1 0.000067236 -0.000006387 0.000016940 14 1 -0.000015874 -0.000042327 0.000048394 15 1 -0.000054093 -0.000098453 0.000019867 16 6 0.000096702 -0.000045170 -0.000070068 17 6 0.000042523 -0.000020363 0.000027454 18 1 -0.000032056 -0.000007866 -0.000049929 19 1 -0.000027777 0.000011372 0.000004551 20 1 -0.000036103 0.000006739 -0.000059181 21 6 -0.000012844 -0.000020363 -0.000048958 22 1 0.000037461 -0.000007866 0.000046012 23 1 0.000044992 0.000006739 0.000052740 24 1 -0.000012977 0.000011372 0.000024977 25 6 -0.000033547 -0.000082233 0.000024307 26 1 -0.000031798 0.000014212 0.000016078 27 1 0.000015918 0.000041684 -0.000011534 28 1 -0.000025182 0.000014212 0.000025209 29 1 0.000035855 0.000058161 -0.000025980 30 1 -0.000050931 -0.000042327 0.000000011 31 1 -0.000035727 -0.000098453 0.000045214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288565 RMS 0.000064321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118426 RMS 0.000034010 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= -1.76D-05 DEPred=-1.90D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 8.7142D-01 1.8470D-01 Trust test= 9.30D-01 RLast= 6.16D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00320 0.00432 Eigenvalues --- 0.00450 0.00553 0.01556 0.01792 0.01866 Eigenvalues --- 0.03491 0.03616 0.03819 0.04311 0.04329 Eigenvalues --- 0.04383 0.04709 0.04712 0.04815 0.04935 Eigenvalues --- 0.05262 0.05313 0.05319 0.05420 0.05532 Eigenvalues --- 0.05538 0.05550 0.05742 0.06134 0.06268 Eigenvalues --- 0.06389 0.07628 0.07915 0.08129 0.08153 Eigenvalues --- 0.08173 0.08499 0.09108 0.12026 0.13412 Eigenvalues --- 0.14444 0.14526 0.15673 0.15685 0.15886 Eigenvalues --- 0.15968 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16092 0.16311 0.18020 Eigenvalues --- 0.21019 0.26607 0.26706 0.26857 0.27032 Eigenvalues --- 0.27695 0.28168 0.28340 0.28649 0.28704 Eigenvalues --- 0.30221 0.30233 0.30785 0.30938 0.31558 Eigenvalues --- 0.31756 0.31883 0.31944 0.32110 0.32187 Eigenvalues --- 0.32187 0.32191 0.32207 0.32336 0.32910 Eigenvalues --- 0.33202 0.34807 0.34877 0.35313 0.35480 Eigenvalues --- 0.39964 0.59231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.70709508D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84035 0.10364 0.04178 0.01423 Iteration 1 RMS(Cart)= 0.00159232 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 8.80D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89801 0.00008 0.00005 0.00020 0.00025 2.89826 R2 2.89188 0.00004 0.00025 -0.00012 0.00013 2.89202 R3 2.06405 0.00005 -0.00012 0.00032 0.00019 2.06425 R4 2.07455 -0.00011 -0.00017 -0.00016 -0.00033 2.07423 R5 2.89801 0.00008 0.00005 0.00020 0.00025 2.89826 R6 2.93066 -0.00008 -0.00022 0.00009 -0.00013 2.93053 R7 2.08436 -0.00007 -0.00009 -0.00012 -0.00020 2.08415 R8 2.89188 0.00004 0.00025 -0.00012 0.00013 2.89202 R9 2.06405 0.00005 -0.00012 0.00032 0.00019 2.06425 R10 2.07455 -0.00011 -0.00017 -0.00016 -0.00033 2.07423 R11 2.87985 0.00003 0.00010 0.00009 0.00019 2.88004 R12 2.07291 -0.00009 -0.00014 -0.00010 -0.00024 2.07267 R13 2.06669 0.00007 -0.00007 0.00034 0.00027 2.06696 R14 2.87985 0.00003 0.00010 0.00009 0.00019 2.88004 R15 2.06531 -0.00003 -0.00010 0.00005 -0.00004 2.06527 R16 2.70989 0.00005 -0.00073 0.00087 0.00015 2.71004 R17 2.07291 -0.00009 -0.00014 -0.00010 -0.00024 2.07267 R18 2.06669 0.00007 -0.00007 0.00034 0.00027 2.06696 R19 1.82499 -0.00012 0.00002 -0.00026 -0.00024 1.82475 R20 2.89684 0.00008 0.00004 0.00009 0.00013 2.89697 R21 2.89684 0.00008 0.00004 0.00009 0.00013 2.89697 R22 2.89448 -0.00005 -0.00006 -0.00011 -0.00017 2.89432 R23 2.06328 0.00005 -0.00002 0.00017 0.00015 2.06343 R24 2.06955 0.00000 -0.00006 0.00008 0.00003 2.06957 R25 2.06736 0.00000 -0.00007 0.00011 0.00004 2.06739 R26 2.06328 0.00005 -0.00002 0.00017 0.00015 2.06343 R27 2.06736 0.00000 -0.00007 0.00011 0.00004 2.06739 R28 2.06955 0.00000 -0.00006 0.00008 0.00003 2.06957 R29 2.06581 -0.00001 -0.00008 0.00007 -0.00001 2.06581 R30 2.06819 0.00001 -0.00004 0.00010 0.00006 2.06825 R31 2.06581 -0.00001 -0.00008 0.00007 -0.00001 2.06581 A1 1.94829 0.00001 0.00004 -0.00009 -0.00004 1.94825 A2 1.93584 0.00001 -0.00036 0.00020 -0.00016 1.93569 A3 1.91289 -0.00002 0.00032 -0.00020 0.00013 1.91301 A4 1.89967 -0.00002 -0.00019 -0.00024 -0.00042 1.89924 A5 1.91430 0.00001 -0.00009 0.00030 0.00021 1.91450 A6 1.85024 0.00002 0.00027 0.00004 0.00031 1.85055 A7 1.89872 -0.00003 0.00046 -0.00039 0.00007 1.89879 A8 1.98992 0.00002 -0.00013 0.00064 0.00051 1.99043 A9 1.86514 0.00000 -0.00024 -0.00019 -0.00043 1.86472 A10 1.98992 0.00002 -0.00013 0.00064 0.00051 1.99043 A11 1.86514 0.00000 -0.00024 -0.00019 -0.00043 1.86472 A12 1.84596 -0.00002 0.00024 -0.00062 -0.00039 1.84557 A13 1.94829 0.00001 0.00004 -0.00009 -0.00004 1.94825 A14 1.93584 0.00001 -0.00036 0.00020 -0.00016 1.93569 A15 1.91289 -0.00002 0.00032 -0.00020 0.00013 1.91301 A16 1.89967 -0.00002 -0.00019 -0.00024 -0.00042 1.89924 A17 1.91430 0.00001 -0.00009 0.00030 0.00021 1.91450 A18 1.85024 0.00002 0.00027 0.00004 0.00031 1.85055 A19 1.95447 0.00001 0.00000 0.00024 0.00024 1.95472 A20 1.90205 -0.00001 -0.00015 0.00025 0.00010 1.90215 A21 1.93162 0.00000 -0.00018 -0.00002 -0.00020 1.93141 A22 1.89295 0.00001 0.00020 0.00031 0.00051 1.89346 A23 1.90467 0.00000 0.00004 -0.00038 -0.00034 1.90433 A24 1.87603 -0.00001 0.00009 -0.00041 -0.00032 1.87571 A25 1.92553 0.00003 -0.00003 0.00040 0.00037 1.92590 A26 1.91284 0.00002 -0.00004 0.00052 0.00048 1.91332 A27 1.94815 -0.00004 -0.00005 -0.00051 -0.00056 1.94759 A28 1.91284 0.00002 -0.00004 0.00052 0.00048 1.91332 A29 1.94815 -0.00004 -0.00005 -0.00051 -0.00056 1.94759 A30 1.81303 0.00000 0.00021 -0.00042 -0.00021 1.81282 A31 1.95447 0.00001 0.00000 0.00024 0.00024 1.95472 A32 1.90205 -0.00001 -0.00015 0.00025 0.00010 1.90215 A33 1.93162 0.00000 -0.00018 -0.00002 -0.00020 1.93141 A34 1.89295 0.00001 0.00020 0.00031 0.00051 1.89346 A35 1.90467 0.00000 0.00004 -0.00038 -0.00034 1.90433 A36 1.87603 -0.00001 0.00009 -0.00041 -0.00032 1.87571 A37 1.88707 -0.00008 0.00023 -0.00062 -0.00038 1.88669 A38 1.91391 -0.00003 0.00003 -0.00016 -0.00014 1.91377 A39 1.91391 -0.00003 0.00003 -0.00016 -0.00014 1.91377 A40 1.95999 0.00006 -0.00003 0.00051 0.00047 1.96047 A41 1.87810 0.00007 0.00018 0.00000 0.00018 1.87828 A42 1.89802 -0.00003 -0.00010 -0.00010 -0.00020 1.89782 A43 1.89802 -0.00003 -0.00010 -0.00010 -0.00020 1.89782 A44 1.95717 0.00002 0.00004 0.00005 0.00009 1.95726 A45 1.93553 0.00002 0.00010 0.00001 0.00012 1.93565 A46 1.92056 0.00007 0.00008 0.00034 0.00042 1.92097 A47 1.88930 -0.00003 -0.00012 -0.00002 -0.00014 1.88915 A48 1.87553 -0.00005 -0.00009 -0.00031 -0.00039 1.87513 A49 1.88320 -0.00004 -0.00003 -0.00009 -0.00012 1.88308 A50 1.95717 0.00002 0.00004 0.00005 0.00009 1.95726 A51 1.92056 0.00007 0.00008 0.00034 0.00042 1.92097 A52 1.93553 0.00002 0.00010 0.00001 0.00012 1.93565 A53 1.87553 -0.00005 -0.00009 -0.00031 -0.00039 1.87513 A54 1.88930 -0.00003 -0.00012 -0.00002 -0.00014 1.88915 A55 1.88320 -0.00004 -0.00003 -0.00009 -0.00012 1.88308 A56 1.95101 0.00000 0.00011 -0.00008 0.00004 1.95105 A57 1.91586 0.00005 0.00000 0.00027 0.00027 1.91613 A58 1.95101 0.00000 0.00011 -0.00008 0.00004 1.95105 A59 1.87539 -0.00004 -0.00012 -0.00020 -0.00032 1.87507 A60 1.89207 0.00002 -0.00001 0.00027 0.00026 1.89233 A61 1.87539 -0.00004 -0.00012 -0.00020 -0.00032 1.87507 D1 0.98971 0.00000 -0.00069 0.00088 0.00019 0.98990 D2 -3.05117 0.00003 -0.00058 0.00193 0.00134 -3.04983 D3 -1.01823 0.00002 -0.00052 0.00139 0.00088 -1.01735 D4 3.11144 -0.00002 -0.00114 0.00065 -0.00049 3.11095 D5 -0.92944 0.00001 -0.00103 0.00169 0.00066 -0.92879 D6 1.10350 0.00000 -0.00097 0.00116 0.00020 1.10370 D7 -1.13471 -0.00001 -0.00082 0.00069 -0.00013 -1.13484 D8 1.10759 0.00002 -0.00072 0.00174 0.00102 1.10861 D9 3.14054 0.00001 -0.00065 0.00121 0.00055 3.14109 D10 -0.99002 0.00001 0.00031 0.00015 0.00046 -0.98956 D11 1.10426 0.00003 0.00046 0.00085 0.00131 1.10557 D12 -3.11947 0.00001 0.00038 0.00048 0.00086 -3.11861 D13 -3.13255 0.00002 0.00085 0.00013 0.00097 -3.13158 D14 -1.03827 0.00003 0.00100 0.00082 0.00183 -1.03644 D15 1.02118 0.00001 0.00092 0.00046 0.00138 1.02256 D16 1.13359 0.00000 0.00068 0.00005 0.00073 1.13432 D17 -3.05532 0.00002 0.00084 0.00075 0.00158 -3.05374 D18 -0.99587 0.00000 0.00075 0.00039 0.00114 -0.99473 D19 -0.98971 0.00000 0.00069 -0.00088 -0.00019 -0.98990 D20 -3.11144 0.00002 0.00114 -0.00065 0.00049 -3.11095 D21 1.13471 0.00001 0.00082 -0.00069 0.00013 1.13484 D22 3.05117 -0.00003 0.00058 -0.00193 -0.00134 3.04983 D23 0.92944 -0.00001 0.00103 -0.00169 -0.00066 0.92879 D24 -1.10759 -0.00002 0.00072 -0.00174 -0.00102 -1.10861 D25 1.01823 -0.00002 0.00052 -0.00139 -0.00088 1.01735 D26 -1.10350 0.00000 0.00097 -0.00116 -0.00020 -1.10370 D27 -3.14054 -0.00001 0.00065 -0.00121 -0.00055 -3.14109 D28 1.01475 -0.00002 -0.00033 -0.00019 -0.00052 1.01423 D29 3.07338 0.00002 -0.00008 -0.00039 -0.00046 3.07291 D30 -1.09753 0.00000 -0.00021 -0.00029 -0.00049 -1.09802 D31 -3.07338 -0.00002 0.00008 0.00039 0.00046 -3.07291 D32 -1.01475 0.00002 0.00033 0.00019 0.00052 -1.01423 D33 1.09753 0.00000 0.00021 0.00029 0.00049 1.09802 D34 -1.02931 -0.00002 -0.00013 0.00010 -0.00003 -1.02934 D35 1.02931 0.00002 0.00013 -0.00010 0.00003 1.02934 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.99002 -0.00001 -0.00031 -0.00015 -0.00046 0.98956 D38 -1.10426 -0.00003 -0.00046 -0.00085 -0.00131 -1.10557 D39 3.11947 -0.00001 -0.00038 -0.00048 -0.00086 3.11861 D40 3.13255 -0.00002 -0.00085 -0.00013 -0.00097 3.13158 D41 1.03827 -0.00003 -0.00100 -0.00082 -0.00183 1.03644 D42 -1.02118 -0.00001 -0.00092 -0.00046 -0.00138 -1.02256 D43 -1.13359 0.00000 -0.00068 -0.00005 -0.00073 -1.13432 D44 3.05532 -0.00002 -0.00084 -0.00075 -0.00158 3.05374 D45 0.99587 0.00000 -0.00075 -0.00039 -0.00114 0.99473 D46 -0.94604 0.00004 -0.00030 0.00126 0.00095 -0.94509 D47 -3.05382 -0.00002 -0.00021 0.00002 -0.00019 -3.05401 D48 1.23062 -0.00001 -0.00042 0.00052 0.00010 1.23072 D49 1.15355 0.00004 -0.00035 0.00191 0.00157 1.15511 D50 -0.95423 -0.00002 -0.00026 0.00068 0.00042 -0.95381 D51 -2.95298 -0.00001 -0.00046 0.00118 0.00071 -2.95227 D52 -3.09084 0.00003 -0.00011 0.00139 0.00128 -3.08955 D53 1.08457 -0.00003 -0.00002 0.00016 0.00014 1.08471 D54 -0.91418 -0.00002 -0.00022 0.00065 0.00043 -0.91375 D55 0.94604 -0.00004 0.00030 -0.00126 -0.00095 0.94509 D56 -1.15355 -0.00004 0.00035 -0.00191 -0.00157 -1.15511 D57 3.09084 -0.00003 0.00011 -0.00139 -0.00128 3.08955 D58 3.05382 0.00002 0.00021 -0.00002 0.00019 3.05401 D59 0.95423 0.00002 0.00026 -0.00068 -0.00042 0.95381 D60 -1.08457 0.00003 0.00002 -0.00016 -0.00014 -1.08471 D61 -1.23062 0.00001 0.00042 -0.00052 -0.00010 -1.23072 D62 2.95298 0.00001 0.00046 -0.00118 -0.00071 2.95227 D63 0.91418 0.00002 0.00022 -0.00065 -0.00043 0.91375 D64 -1.08198 0.00001 0.00005 0.00012 0.00017 -1.08181 D65 1.08198 -0.00001 -0.00005 -0.00012 -0.00017 1.08181 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 -1.19208 0.00000 0.00139 0.00254 0.00393 -1.18815 D68 0.92230 -0.00001 0.00134 0.00256 0.00389 0.92619 D69 3.00456 0.00000 0.00142 0.00267 0.00409 3.00865 D70 3.01032 0.00002 0.00124 0.00283 0.00407 3.01439 D71 -1.15849 0.00001 0.00118 0.00285 0.00403 -1.15446 D72 0.92378 0.00002 0.00127 0.00296 0.00423 0.92800 D73 0.95721 0.00003 0.00131 0.00300 0.00431 0.96152 D74 3.07159 0.00002 0.00125 0.00302 0.00427 3.07586 D75 -1.12933 0.00004 0.00133 0.00313 0.00446 -1.12487 D76 1.19208 0.00000 -0.00139 -0.00254 -0.00393 1.18815 D77 -3.00456 0.00000 -0.00142 -0.00267 -0.00409 -3.00865 D78 -0.92230 0.00001 -0.00134 -0.00256 -0.00389 -0.92619 D79 -3.01032 -0.00002 -0.00124 -0.00283 -0.00407 -3.01439 D80 -0.92378 -0.00002 -0.00127 -0.00296 -0.00423 -0.92800 D81 1.15849 -0.00001 -0.00118 -0.00285 -0.00403 1.15446 D82 -0.95721 -0.00003 -0.00131 -0.00300 -0.00431 -0.96152 D83 1.12933 -0.00004 -0.00133 -0.00313 -0.00446 1.12487 D84 -3.07159 -0.00002 -0.00125 -0.00302 -0.00427 -3.07586 D85 1.06231 0.00001 0.00007 0.00012 0.00019 1.06251 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.06231 -0.00001 -0.00007 -0.00012 -0.00019 -1.06251 D88 -1.05907 0.00004 0.00013 0.00006 0.00019 -1.05888 D89 1.02021 0.00003 0.00005 -0.00006 0.00000 1.02021 D90 3.09949 0.00002 -0.00002 -0.00017 -0.00019 3.09929 D91 -3.09949 -0.00002 0.00002 0.00017 0.00019 -3.09929 D92 -1.02021 -0.00003 -0.00005 0.00006 0.00000 -1.02021 D93 1.05907 -0.00004 -0.00013 -0.00006 -0.00019 1.05888 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007536 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-1.373456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014896 0.006624 0.018361 2 6 0 -0.006261 0.008536 1.552027 3 6 0 1.448426 0.006624 2.037918 4 6 0 2.228676 -1.184738 1.477599 5 6 0 2.198825 -1.221132 -0.045726 6 6 0 0.760572 -1.184738 -0.548556 7 1 0 0.261922 -2.112810 -0.243557 8 1 0 0.764080 -1.157900 -1.642008 9 1 0 2.688902 -2.131155 -0.400824 10 8 0 2.983492 -0.163936 -0.614277 11 1 0 2.599720 0.677380 -0.336205 12 1 0 1.783535 -2.112810 1.856447 13 1 0 3.268829 -1.157900 1.814839 14 1 0 1.494965 -0.023353 3.128867 15 1 0 1.937746 0.942676 1.739297 16 6 0 -0.883169 1.118584 2.187414 17 6 0 -2.331907 0.968018 1.709279 18 1 0 -2.439207 1.188785 0.645305 19 1 0 -2.698449 -0.048555 1.887114 20 1 0 -2.980921 1.659543 2.254664 21 6 0 -0.880052 0.968018 3.713010 22 1 0 0.097578 1.188785 4.146365 23 1 0 -1.600454 1.659543 4.159871 24 1 0 -1.163205 -0.048555 4.005929 25 6 0 -0.390951 2.524408 1.830764 26 1 0 -0.413661 2.700763 0.752145 27 1 0 -1.037349 3.273189 2.299129 28 1 0 0.626941 2.700763 2.188298 29 1 0 -0.452343 -0.946922 1.875247 30 1 0 -1.037083 -0.023353 -0.365656 31 1 0 0.421276 0.942676 -0.353608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533691 0.000000 3 C 2.493977 1.533691 0.000000 4 C 2.929562 2.534637 1.530389 0.000000 5 C 2.532203 2.987859 2.532203 1.524052 0.000000 6 C 1.530389 2.534637 2.929562 2.502126 1.524052 7 H 2.153423 2.792158 3.332404 2.773412 2.141452 8 H 2.172498 3.486525 3.919988 3.446406 2.147233 9 H 3.472224 3.956741 3.472224 2.153134 1.092891 10 O 3.069146 3.696112 3.069146 2.446984 1.434091 11 H 2.722471 3.286930 2.722471 2.625841 1.961999 12 H 3.332404 2.792158 2.153423 1.096810 2.141452 13 H 3.919988 3.486525 2.172498 1.093787 2.147233 14 H 3.457719 2.177411 1.092353 2.147983 3.465275 15 H 2.765976 2.164913 1.097634 2.163104 2.817185 16 C 2.587497 1.550772 2.587497 3.936078 4.467647 17 C 3.025231 2.520707 3.914486 5.048460 5.329161 18 H 2.769087 2.852080 4.295412 5.302401 5.272245 19 H 3.270586 2.713562 4.149983 5.072984 5.393894 20 H 4.065771 3.473921 4.732678 5.986123 6.357661 21 C 3.914486 2.520707 3.025231 4.392676 5.329161 22 H 4.295412 2.852080 2.769087 4.159027 5.272245 23 H 4.732678 3.473921 4.065771 5.472363 6.357661 24 H 4.149983 2.713562 3.270586 4.380436 5.393894 25 C 3.124973 2.560331 3.124973 4.554661 4.925162 26 H 2.820609 2.837935 3.518375 4.754508 4.779429 27 H 4.113120 3.504178 4.113120 5.587033 6.014157 28 H 3.518375 2.837935 2.820609 4.262366 4.779429 29 H 2.132753 1.102887 2.132753 2.720761 3.285425 30 H 1.092353 2.177411 3.457719 3.925760 3.465275 31 H 1.097634 2.164913 2.765976 3.338548 2.817185 6 7 8 9 10 6 C 0.000000 7 H 1.096810 0.000000 8 H 1.093787 1.766262 0.000000 9 H 2.153134 2.432138 2.488514 0.000000 10 O 2.446984 3.367861 2.640074 2.000574 0.000000 11 H 2.625841 3.641296 2.905676 2.810693 0.965618 12 H 2.773412 2.593323 3.767006 2.432138 3.367861 13 H 3.446406 3.767006 4.268907 2.488514 2.640074 14 H 3.925760 4.154451 4.958088 4.281008 4.030707 15 H 3.338548 4.009500 4.150077 3.820051 2.803121 16 C 3.936078 4.202708 4.749767 5.479002 4.944229 17 C 4.392676 4.475826 5.033467 6.266253 5.910474 18 H 4.159027 4.357374 4.582552 6.197893 5.729055 19 H 4.380436 4.191026 5.066996 6.212521 6.209245 20 H 5.472363 5.566668 6.094840 7.319009 6.865139 21 C 5.048460 5.142959 5.991570 6.266253 5.910474 22 H 5.302401 5.495357 6.281435 6.197893 5.729055 23 H 5.986123 6.090096 6.869557 7.319009 6.865139 24 H 5.072984 4.934599 6.069949 6.212521 6.209245 25 C 4.554661 5.121800 5.191689 6.011634 4.959061 26 H 4.262366 4.961685 4.691303 5.856848 4.649114 27 H 5.587033 6.096092 6.197762 7.098001 6.038951 28 H 4.754508 5.405334 5.438689 5.856848 4.649114 29 H 2.720761 2.521666 3.727637 4.055899 4.314598 30 H 2.147983 2.463362 2.482027 4.281008 4.030707 31 H 2.163104 3.061617 2.487953 3.820051 2.803121 11 12 13 14 15 11 H 0.000000 12 H 3.641296 0.000000 13 H 2.905676 1.766262 0.000000 14 H 3.703813 2.463362 2.482027 0.000000 15 H 2.194607 3.061617 2.487953 1.749334 0.000000 16 C 4.323636 4.202708 4.749767 2.801049 2.861698 17 C 5.346907 5.142959 5.991570 4.200356 4.269833 18 H 5.159038 5.495357 6.281435 4.807813 4.518308 19 H 5.791434 4.934599 6.069949 4.373477 4.743278 20 H 6.230634 6.090096 6.869557 4.861062 4.997278 21 C 5.346907 4.475826 5.033467 2.639080 3.440373 22 H 5.159038 4.357374 4.582552 2.111225 3.039862 23 H 6.230634 5.566668 6.094840 3.671066 4.346485 24 H 5.791434 4.191026 5.066996 2.799240 3.966870 25 C 4.129331 5.121800 5.191689 3.425322 2.816571 26 H 3.789334 5.405334 5.438689 4.088088 3.097492 27 H 5.187627 6.096092 6.197762 4.238899 3.820457 28 H 3.789334 4.961685 4.691303 3.009808 2.238455 29 H 4.104139 2.521666 3.727637 2.493301 3.049850 30 H 3.703813 4.154451 4.958088 4.315433 3.770099 31 H 2.194607 4.009500 4.150077 3.770099 2.584556 16 17 18 19 20 16 C 0.000000 17 C 1.533011 0.000000 18 H 2.191867 1.091922 0.000000 19 H 2.178906 1.095170 1.772091 0.000000 20 H 2.167423 1.094016 1.762131 1.769882 0.000000 21 C 1.533011 2.474433 3.448263 2.770178 2.649270 22 H 2.191867 3.448263 4.323506 3.801709 3.643803 23 H 2.167423 2.649270 3.643803 3.047724 2.352765 24 H 2.178906 2.770178 3.801709 2.616554 3.047724 25 C 1.531606 2.490867 2.717454 3.456567 2.763264 26 H 2.187173 2.756479 2.529887 3.750621 3.151591 27 H 2.163001 2.708803 3.007504 3.736708 2.526519 28 H 2.187173 3.462174 3.750756 4.325237 3.755691 29 H 2.132926 2.688364 3.165697 2.419132 3.651209 30 H 2.801049 2.639080 2.111225 2.799240 3.671066 31 H 2.861698 3.440373 3.039862 3.966870 4.346485 21 22 23 24 25 21 C 0.000000 22 H 1.091922 0.000000 23 H 1.094016 1.762131 0.000000 24 H 1.095170 1.772091 1.769882 0.000000 25 C 2.490867 2.717454 2.763264 3.456567 0.000000 26 H 3.462174 3.750756 3.755691 4.325237 1.093177 27 H 2.708803 3.007504 2.526519 3.736708 1.094472 28 H 2.756479 2.529887 3.151591 3.750621 1.093177 29 H 2.688364 3.165697 3.651209 2.419132 3.472158 30 H 4.200356 4.807813 4.861062 4.373477 3.425322 31 H 4.269833 4.518308 4.997278 4.743278 2.816571 26 27 28 29 30 26 H 0.000000 27 H 1.763467 0.000000 28 H 1.773525 1.763467 0.000000 29 H 3.816865 4.281500 3.816865 0.000000 30 H 3.009808 4.238899 4.088088 2.493301 0.000000 31 H 2.238455 3.820457 3.097492 3.049850 1.749334 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004555 -0.393910 1.246988 2 6 0 0.440469 0.385324 0.000000 3 6 0 0.004555 -0.393910 -1.246988 4 6 0 0.572272 -1.815097 -1.251063 5 6 0 0.177807 -2.590967 0.000000 6 6 0 0.572272 -1.815097 1.251063 7 1 0 1.666845 -1.761958 1.296661 8 1 0 0.233062 -2.363666 2.134453 9 1 0 0.674456 -3.564492 0.000000 10 8 0 -1.218612 -2.917507 0.000000 11 1 0 -1.719706 -2.092084 0.000000 12 1 0 1.666845 -1.761958 -1.296661 13 1 0 0.233062 -2.363666 -2.134453 14 1 0 0.325920 0.116514 -2.157716 15 1 0 -1.091437 -0.433290 -1.292278 16 6 0 0.003577 1.873282 0.000000 17 6 0 0.572272 2.577558 1.237217 18 1 0 0.116469 2.217320 2.161753 19 1 0 1.654995 2.429035 1.308277 20 1 0 0.383876 3.653512 1.176383 21 6 0 0.572272 2.577558 -1.237217 22 1 0 0.116469 2.217320 -2.161753 23 1 0 0.383876 3.653512 -1.176383 24 1 0 1.654995 2.429035 -1.308277 25 6 0 -1.519741 2.032403 0.000000 26 1 0 -1.974612 1.583202 0.886762 27 1 0 -1.781231 3.095179 0.000000 28 1 0 -1.974612 1.583202 -0.886762 29 1 0 1.543292 0.397255 0.000000 30 1 0 0.325920 0.116514 2.157716 31 1 0 -1.091437 -0.433290 1.292278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9877576 0.6724067 0.6272354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 699.6510068648 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.92D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000077 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") 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(RHF) = -465.321481915 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0007 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.11935929D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2835085081 words. Actual scratch disk usage= 2640188185 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7370463910D-01 E2= -0.2194098910D+00 alpha-beta T2 = 0.4290495669D+00 E2= -0.1367180150D+01 beta-beta T2 = 0.7370463910D-01 E2= -0.2194098910D+00 ANorm= 0.1255571123D+01 E2 = -0.1805999932D+01 EUMP2 = -0.46712748184700D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=3.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.88D-04 Max=8.45D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=4.93D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.84D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.67D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.77D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.91D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.94D-09 Max=8.57D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.21D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.97D-11 Max=5.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017646 0.000029283 -0.000020302 2 6 -0.000072871 0.000000607 0.000052801 3 6 0.000013796 0.000029283 0.000023092 4 6 0.000037865 0.000013514 -0.000031273 5 6 -0.000083752 -0.000134438 0.000060685 6 6 0.000041511 0.000013514 -0.000026241 7 1 -0.000003018 0.000018415 0.000001315 8 1 0.000005438 -0.000005016 0.000016266 9 1 -0.000011159 0.000024691 0.000008086 10 8 0.000045367 0.000067451 -0.000032872 11 1 -0.000009549 0.000007110 0.000006919 12 1 -0.000002190 0.000018415 0.000002458 13 1 -0.000013764 -0.000005016 -0.000010234 14 1 -0.000000118 -0.000009068 -0.000036058 15 1 -0.000006305 0.000000839 -0.000000655 16 6 0.000010727 -0.000003006 -0.000007773 17 6 0.000009446 -0.000010278 0.000002587 18 1 -0.000008876 0.000003793 0.000012470 19 1 -0.000000024 0.000008449 -0.000007201 20 1 0.000002314 -0.000003689 -0.000000597 21 6 0.000000484 -0.000010278 -0.000009782 22 1 -0.000014615 0.000003793 0.000004551 23 1 0.000001288 -0.000003689 -0.000002013 24 1 0.000006836 0.000008449 0.000002266 25 6 0.000010671 -0.000030657 -0.000007732 26 1 0.000008761 -0.000002996 -0.000005298 27 1 0.000006917 -0.000004191 -0.000005012 28 1 0.000007764 -0.000002996 -0.000006675 29 1 0.000001816 -0.000014063 -0.000001316 30 1 0.000034227 -0.000009068 0.000011343 31 1 -0.000001342 0.000000839 0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134438 RMS 0.000025629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084875 RMS 0.000014370 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.14D-06 DEPred=-1.37D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.7142D-01 5.7356D-02 Trust test= 8.32D-01 RLast= 1.91D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00358 0.00432 Eigenvalues --- 0.00452 0.00548 0.01556 0.01792 0.01925 Eigenvalues --- 0.03465 0.03591 0.03820 0.04246 0.04309 Eigenvalues --- 0.04382 0.04654 0.04711 0.04826 0.04957 Eigenvalues --- 0.05276 0.05311 0.05332 0.05418 0.05530 Eigenvalues --- 0.05535 0.05549 0.05752 0.06132 0.06272 Eigenvalues --- 0.06427 0.07631 0.07916 0.08128 0.08156 Eigenvalues --- 0.08179 0.08658 0.09111 0.11759 0.13414 Eigenvalues --- 0.14447 0.15017 0.15683 0.15688 0.15820 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16228 0.16287 0.18023 Eigenvalues --- 0.20811 0.26197 0.26707 0.26834 0.27032 Eigenvalues --- 0.27695 0.28139 0.28485 0.28650 0.28724 Eigenvalues --- 0.30143 0.30233 0.30938 0.31327 0.31577 Eigenvalues --- 0.31809 0.31929 0.31944 0.32181 0.32187 Eigenvalues --- 0.32187 0.32197 0.32315 0.32336 0.33076 Eigenvalues --- 0.33252 0.34807 0.34849 0.35313 0.35634 Eigenvalues --- 0.38790 0.59278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.23171183D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86336 0.13518 0.00512 -0.00711 0.00346 Iteration 1 RMS(Cart)= 0.00046336 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89826 0.00001 -0.00004 0.00012 0.00008 2.89833 R2 2.89202 0.00000 -0.00001 -0.00001 -0.00001 2.89200 R3 2.06425 -0.00004 0.00000 -0.00009 -0.00009 2.06416 R4 2.07423 0.00000 0.00004 -0.00007 -0.00003 2.07419 R5 2.89826 0.00001 -0.00004 0.00012 0.00008 2.89833 R6 2.93053 -0.00007 -0.00007 -0.00011 -0.00018 2.93035 R7 2.08415 0.00001 0.00004 -0.00003 0.00000 2.08416 R8 2.89202 0.00000 -0.00001 -0.00001 -0.00001 2.89200 R9 2.06425 -0.00004 0.00000 -0.00009 -0.00009 2.06416 R10 2.07423 0.00000 0.00004 -0.00007 -0.00003 2.07419 R11 2.88004 -0.00004 -0.00001 -0.00011 -0.00012 2.87992 R12 2.07267 -0.00001 0.00003 -0.00009 -0.00006 2.07261 R13 2.06696 -0.00002 -0.00001 -0.00001 -0.00002 2.06693 R14 2.88004 -0.00004 -0.00001 -0.00011 -0.00012 2.87992 R15 2.06527 -0.00003 0.00002 -0.00011 -0.00009 2.06518 R16 2.71004 0.00008 -0.00003 0.00025 0.00022 2.71026 R17 2.07267 -0.00001 0.00003 -0.00009 -0.00006 2.07261 R18 2.06696 -0.00002 -0.00001 -0.00001 -0.00002 2.06693 R19 1.82475 0.00001 0.00002 -0.00002 0.00000 1.82475 R20 2.89697 0.00000 -0.00002 0.00002 0.00000 2.89697 R21 2.89697 0.00000 -0.00002 0.00002 0.00000 2.89697 R22 2.89432 -0.00002 0.00001 -0.00008 -0.00007 2.89424 R23 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R24 2.06957 -0.00001 0.00001 -0.00003 -0.00003 2.06955 R25 2.06739 0.00000 0.00000 -0.00001 -0.00001 2.06738 R26 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R27 2.06739 0.00000 0.00000 -0.00001 -0.00001 2.06738 R28 2.06957 -0.00001 0.00001 -0.00003 -0.00003 2.06955 R29 2.06581 0.00000 0.00002 -0.00002 0.00000 2.06581 R30 2.06825 -0.00001 0.00000 -0.00002 -0.00002 2.06823 R31 2.06581 0.00000 0.00002 -0.00002 0.00000 2.06581 A1 1.94825 0.00000 -0.00002 0.00008 0.00006 1.94831 A2 1.93569 0.00001 0.00000 0.00000 0.00000 1.93568 A3 1.91301 -0.00001 0.00001 -0.00005 -0.00004 1.91297 A4 1.89924 0.00000 0.00004 -0.00015 -0.00011 1.89913 A5 1.91450 0.00001 0.00000 0.00005 0.00005 1.91455 A6 1.85055 0.00000 -0.00002 0.00007 0.00005 1.85060 A7 1.89879 -0.00001 -0.00001 -0.00019 -0.00020 1.89859 A8 1.99043 -0.00001 -0.00012 -0.00006 -0.00018 1.99025 A9 1.86472 0.00001 0.00010 0.00007 0.00017 1.86488 A10 1.99043 -0.00001 -0.00012 -0.00006 -0.00018 1.99025 A11 1.86472 0.00001 0.00010 0.00007 0.00017 1.86488 A12 1.84557 0.00001 0.00008 0.00022 0.00030 1.84587 A13 1.94825 0.00000 -0.00002 0.00008 0.00006 1.94831 A14 1.93569 0.00001 0.00000 0.00000 0.00000 1.93568 A15 1.91301 -0.00001 0.00001 -0.00005 -0.00004 1.91297 A16 1.89924 0.00000 0.00004 -0.00015 -0.00011 1.89913 A17 1.91450 0.00001 0.00000 0.00005 0.00005 1.91455 A18 1.85055 0.00000 -0.00002 0.00007 0.00005 1.85060 A19 1.95472 0.00000 -0.00004 0.00010 0.00005 1.95477 A20 1.90215 -0.00001 0.00001 -0.00011 -0.00011 1.90205 A21 1.93141 0.00001 -0.00001 0.00008 0.00007 1.93149 A22 1.89346 0.00001 -0.00002 0.00007 0.00005 1.89351 A23 1.90433 0.00000 0.00002 -0.00007 -0.00005 1.90429 A24 1.87571 0.00000 0.00004 -0.00007 -0.00003 1.87568 A25 1.92590 0.00003 -0.00008 0.00023 0.00016 1.92605 A26 1.91332 0.00000 -0.00007 0.00023 0.00016 1.91347 A27 1.94759 -0.00002 0.00009 -0.00033 -0.00024 1.94735 A28 1.91332 0.00000 -0.00007 0.00023 0.00016 1.91347 A29 1.94759 -0.00002 0.00009 -0.00033 -0.00024 1.94735 A30 1.81282 0.00001 0.00005 -0.00003 0.00002 1.81285 A31 1.95472 0.00000 -0.00004 0.00010 0.00005 1.95477 A32 1.90215 -0.00001 0.00001 -0.00011 -0.00011 1.90205 A33 1.93141 0.00001 -0.00001 0.00008 0.00007 1.93149 A34 1.89346 0.00001 -0.00002 0.00007 0.00005 1.89351 A35 1.90433 0.00000 0.00002 -0.00007 -0.00005 1.90429 A36 1.87571 0.00000 0.00004 -0.00007 -0.00003 1.87568 A37 1.88669 -0.00001 0.00007 -0.00021 -0.00014 1.88655 A38 1.91377 0.00002 0.00000 0.00010 0.00010 1.91387 A39 1.91377 0.00002 0.00000 0.00010 0.00010 1.91387 A40 1.96047 -0.00005 -0.00011 -0.00024 -0.00035 1.96012 A41 1.87828 -0.00002 0.00002 -0.00003 -0.00001 1.87827 A42 1.89782 0.00002 0.00004 0.00004 0.00008 1.89791 A43 1.89782 0.00002 0.00004 0.00004 0.00008 1.89791 A44 1.95726 0.00001 -0.00001 0.00009 0.00008 1.95734 A45 1.93565 0.00001 -0.00001 0.00005 0.00005 1.93570 A46 1.92097 0.00000 -0.00005 0.00006 0.00001 1.92098 A47 1.88915 -0.00001 0.00002 -0.00004 -0.00002 1.88913 A48 1.87513 -0.00001 0.00004 -0.00013 -0.00009 1.87504 A49 1.88308 0.00000 0.00002 -0.00004 -0.00003 1.88305 A50 1.95726 0.00001 -0.00001 0.00009 0.00008 1.95734 A51 1.92097 0.00000 -0.00005 0.00006 0.00001 1.92098 A52 1.93565 0.00001 -0.00001 0.00005 0.00005 1.93570 A53 1.87513 -0.00001 0.00004 -0.00013 -0.00009 1.87504 A54 1.88915 -0.00001 0.00002 -0.00004 -0.00002 1.88913 A55 1.88308 0.00000 0.00002 -0.00004 -0.00003 1.88305 A56 1.95105 0.00000 -0.00001 -0.00002 -0.00003 1.95102 A57 1.91613 0.00001 -0.00002 0.00012 0.00010 1.91623 A58 1.95105 0.00000 -0.00001 -0.00002 -0.00003 1.95102 A59 1.87507 0.00000 0.00004 -0.00003 0.00001 1.87508 A60 1.89233 0.00000 -0.00003 -0.00003 -0.00005 1.89228 A61 1.87507 0.00000 0.00004 -0.00003 0.00001 1.87508 D1 0.98990 0.00001 0.00002 0.00010 0.00012 0.99002 D2 -3.04983 -0.00002 -0.00024 -0.00019 -0.00043 -3.05027 D3 -1.01735 0.00000 -0.00015 0.00009 -0.00006 -1.01741 D4 3.11095 0.00001 0.00006 -0.00004 0.00002 3.11096 D5 -0.92879 -0.00002 -0.00021 -0.00033 -0.00054 -0.92933 D6 1.10370 0.00000 -0.00011 -0.00005 -0.00017 1.10353 D7 -1.13484 0.00001 0.00003 0.00001 0.00005 -1.13479 D8 1.10861 -0.00002 -0.00023 -0.00028 -0.00051 1.10810 D9 3.14109 0.00000 -0.00014 0.00000 -0.00014 3.14096 D10 -0.98956 0.00001 -0.00010 0.00017 0.00006 -0.98950 D11 1.10557 0.00001 -0.00015 0.00024 0.00009 1.10566 D12 -3.11861 0.00000 -0.00010 0.00013 0.00004 -3.11857 D13 -3.13158 0.00000 -0.00011 0.00022 0.00011 -3.13147 D14 -1.03644 0.00000 -0.00015 0.00029 0.00014 -1.03631 D15 1.02256 0.00000 -0.00011 0.00019 0.00008 1.02264 D16 1.13432 0.00000 -0.00011 0.00020 0.00009 1.13440 D17 -3.05374 0.00000 -0.00015 0.00027 0.00012 -3.05362 D18 -0.99473 0.00000 -0.00010 0.00016 0.00006 -0.99467 D19 -0.98990 -0.00001 -0.00002 -0.00010 -0.00012 -0.99002 D20 -3.11095 -0.00001 -0.00006 0.00004 -0.00002 -3.11096 D21 1.13484 -0.00001 -0.00003 -0.00001 -0.00005 1.13479 D22 3.04983 0.00002 0.00024 0.00019 0.00043 3.05027 D23 0.92879 0.00002 0.00021 0.00033 0.00054 0.92933 D24 -1.10861 0.00002 0.00023 0.00028 0.00051 -1.10810 D25 1.01735 0.00000 0.00015 -0.00009 0.00006 1.01741 D26 -1.10370 0.00000 0.00011 0.00005 0.00017 -1.10353 D27 -3.14109 0.00000 0.00014 0.00000 0.00014 -3.14096 D28 1.01423 0.00002 0.00010 0.00015 0.00025 1.01448 D29 3.07291 0.00001 0.00012 0.00023 0.00035 3.07327 D30 -1.09802 0.00002 0.00011 0.00019 0.00030 -1.09772 D31 -3.07291 -0.00001 -0.00012 -0.00023 -0.00035 -3.07327 D32 -1.01423 -0.00002 -0.00010 -0.00015 -0.00025 -1.01448 D33 1.09802 -0.00002 -0.00011 -0.00019 -0.00030 1.09772 D34 -1.02934 0.00000 -0.00001 -0.00004 -0.00005 -1.02940 D35 1.02934 0.00000 0.00001 0.00004 0.00005 1.02940 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.98956 -0.00001 0.00010 -0.00017 -0.00006 0.98950 D38 -1.10557 -0.00001 0.00015 -0.00024 -0.00009 -1.10566 D39 3.11861 0.00000 0.00010 -0.00013 -0.00004 3.11857 D40 3.13158 0.00000 0.00011 -0.00022 -0.00011 3.13147 D41 1.03644 0.00000 0.00015 -0.00029 -0.00014 1.03631 D42 -1.02256 0.00000 0.00011 -0.00019 -0.00008 -1.02264 D43 -1.13432 0.00000 0.00011 -0.00020 -0.00009 -1.13440 D44 3.05374 0.00000 0.00015 -0.00027 -0.00012 3.05362 D45 0.99473 0.00000 0.00010 -0.00016 -0.00006 0.99467 D46 -0.94509 0.00001 -0.00017 0.00051 0.00034 -0.94475 D47 -3.05401 0.00000 0.00002 -0.00007 -0.00005 -3.05406 D48 1.23072 0.00000 -0.00005 0.00002 -0.00004 1.23068 D49 1.15511 0.00000 -0.00020 0.00047 0.00028 1.15539 D50 -0.95381 -0.00001 -0.00001 -0.00010 -0.00012 -0.95392 D51 -2.95227 -0.00001 -0.00008 -0.00002 -0.00010 -2.95237 D52 -3.08955 0.00001 -0.00015 0.00039 0.00025 -3.08931 D53 1.08471 0.00000 0.00004 -0.00019 -0.00015 1.08456 D54 -0.91375 -0.00001 -0.00003 -0.00010 -0.00013 -0.91388 D55 0.94509 -0.00001 0.00017 -0.00051 -0.00034 0.94475 D56 -1.15511 0.00000 0.00020 -0.00047 -0.00028 -1.15539 D57 3.08955 -0.00001 0.00015 -0.00039 -0.00025 3.08931 D58 3.05401 0.00000 -0.00002 0.00007 0.00005 3.05406 D59 0.95381 0.00001 0.00001 0.00010 0.00012 0.95392 D60 -1.08471 0.00000 -0.00004 0.00019 0.00015 -1.08456 D61 -1.23072 0.00000 0.00005 -0.00002 0.00004 -1.23068 D62 2.95227 0.00001 0.00008 0.00002 0.00010 2.95237 D63 0.91375 0.00001 0.00003 0.00010 0.00013 0.91388 D64 -1.08181 0.00000 -0.00001 0.00009 0.00008 -1.08173 D65 1.08181 0.00000 0.00001 -0.00009 -0.00008 1.08173 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 -1.18815 0.00001 -0.00040 -0.00019 -0.00059 -1.18874 D68 0.92619 0.00002 -0.00040 -0.00014 -0.00053 0.92566 D69 3.00865 0.00002 -0.00041 -0.00012 -0.00053 3.00812 D70 3.01439 0.00000 -0.00042 -0.00034 -0.00076 3.01363 D71 -1.15446 0.00000 -0.00041 -0.00029 -0.00071 -1.15516 D72 0.92800 0.00000 -0.00043 -0.00027 -0.00070 0.92730 D73 0.96152 -0.00002 -0.00050 -0.00039 -0.00090 0.96062 D74 3.07586 -0.00002 -0.00050 -0.00035 -0.00084 3.07502 D75 -1.12487 -0.00002 -0.00052 -0.00033 -0.00084 -1.12571 D76 1.18815 -0.00001 0.00040 0.00019 0.00059 1.18874 D77 -3.00865 -0.00002 0.00041 0.00012 0.00053 -3.00812 D78 -0.92619 -0.00002 0.00040 0.00014 0.00053 -0.92566 D79 -3.01439 0.00000 0.00042 0.00034 0.00076 -3.01363 D80 -0.92800 0.00000 0.00043 0.00027 0.00070 -0.92730 D81 1.15446 0.00000 0.00041 0.00029 0.00071 1.15516 D82 -0.96152 0.00002 0.00050 0.00039 0.00090 -0.96062 D83 1.12487 0.00002 0.00052 0.00033 0.00084 1.12571 D84 -3.07586 0.00002 0.00050 0.00035 0.00084 -3.07502 D85 1.06251 0.00000 -0.00003 -0.00003 -0.00006 1.06245 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.06251 0.00000 0.00003 0.00003 0.00006 -1.06245 D88 -1.05888 -0.00001 0.00001 -0.00002 -0.00002 -1.05889 D89 1.02021 0.00000 0.00003 0.00000 0.00004 1.02025 D90 3.09929 0.00000 0.00006 0.00003 0.00009 3.09939 D91 -3.09929 0.00000 -0.00006 -0.00003 -0.00009 -3.09939 D92 -1.02021 0.00000 -0.00003 0.00000 -0.00004 -1.02025 D93 1.05888 0.00001 -0.00001 0.00002 0.00002 1.05889 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-1.474786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015035 0.006528 0.018533 2 6 0 -0.006555 0.008150 1.552240 3 6 0 1.448220 0.006528 2.037997 4 6 0 2.228754 -1.184583 1.477561 5 6 0 2.198785 -1.221015 -0.045697 6 6 0 0.760633 -1.184583 -0.548619 7 1 0 0.261970 -2.112708 -0.243909 8 1 0 0.764284 -1.157528 -1.642052 9 1 0 2.689097 -2.130788 -0.400965 10 8 0 2.983197 -0.163371 -0.614063 11 1 0 2.599076 0.677701 -0.335738 12 1 0 1.783885 -2.112708 1.856511 13 1 0 3.268934 -1.157528 1.814659 14 1 0 1.494870 -0.023627 3.128889 15 1 0 1.937232 0.942742 1.739449 16 6 0 -0.883219 1.118357 2.187449 17 6 0 -2.332010 0.968150 1.709359 18 1 0 -2.439455 1.189423 0.645515 19 1 0 -2.698687 -0.048435 1.886761 20 1 0 -2.980914 1.659505 2.255081 21 6 0 -0.880159 0.968150 3.713083 22 1 0 0.097301 1.189423 4.146535 23 1 0 -1.600847 1.659505 4.159735 24 1 0 -1.162945 -0.048435 4.006266 25 6 0 -0.390379 2.523806 1.830350 26 1 0 -0.412968 2.699771 0.751662 27 1 0 -1.036372 3.273102 2.298421 28 1 0 0.627616 2.699771 2.187789 29 1 0 -0.452570 -0.947357 1.875412 30 1 0 -1.037134 -0.023627 -0.365573 31 1 0 0.420972 0.942742 -0.353167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.493863 1.533731 0.000000 4 C 2.929522 2.534718 1.530381 0.000000 5 C 2.532190 2.987937 2.532190 1.523988 0.000000 6 C 1.530381 2.534718 2.929522 2.502155 1.523988 7 H 2.153315 2.792185 3.332483 2.773646 2.141414 8 H 2.172534 3.486617 3.919892 3.446359 2.147132 9 H 3.472237 3.956843 3.472237 2.153156 1.092844 10 O 3.068947 3.696065 3.068947 2.446824 1.434208 11 H 2.722051 3.286650 2.722051 2.625508 1.962009 12 H 3.332483 2.792185 2.153315 1.096780 2.141414 13 H 3.919892 3.486617 2.172534 1.093774 2.147132 14 H 3.457606 2.177409 1.092306 2.147858 3.465145 15 H 2.765755 2.164906 1.097616 2.163119 2.817268 16 C 2.587297 1.550674 2.587297 3.935969 4.467476 17 C 3.025224 2.520719 3.914442 5.048619 5.329236 18 H 2.769505 2.852466 4.295610 5.302866 5.272689 19 H 3.270365 2.713426 4.150028 5.073259 5.393938 20 H 4.065823 3.473870 4.732514 5.986152 6.357692 21 C 3.914442 2.520719 3.025224 4.392853 5.329236 22 H 4.295610 2.852466 2.769505 4.159618 5.272689 23 H 4.732514 3.473870 4.065823 5.472544 6.357692 24 H 4.150028 2.713426 3.270365 4.380502 5.393938 25 C 3.124140 2.559920 3.124140 4.553731 4.924124 26 H 2.819466 2.837414 3.517419 4.753297 4.778032 27 H 4.112363 3.503887 4.112363 5.586217 6.013170 28 H 3.517419 2.837414 2.819466 4.261018 4.778032 29 H 2.132916 1.102889 2.132916 2.721040 3.285609 30 H 1.092306 2.177409 3.457606 3.925683 3.465145 31 H 1.097616 2.164906 2.765755 3.338436 2.817268 6 7 8 9 10 6 C 0.000000 7 H 1.096780 0.000000 8 H 1.093774 1.766208 0.000000 9 H 2.153156 2.432270 2.488461 0.000000 10 O 2.446824 3.367789 2.639827 2.000658 0.000000 11 H 2.625508 3.641000 2.905337 2.810688 0.965617 12 H 2.773646 2.593837 3.767214 2.432270 3.367789 13 H 3.446359 3.767214 4.268738 2.488461 2.639827 14 H 3.925683 4.154524 4.957960 4.280909 4.030426 15 H 3.338436 4.009487 4.149879 3.820113 2.802954 16 C 3.935969 4.202706 4.749631 5.478893 4.943730 17 C 4.392853 4.476122 5.033636 6.266450 5.910164 18 H 4.159618 4.358078 4.583130 6.198465 5.729026 19 H 4.380502 4.191237 5.067029 6.212737 6.208956 20 H 5.472544 5.566941 6.095066 7.319148 6.864800 21 C 5.048619 5.143338 5.991675 6.266450 5.910164 22 H 5.302866 5.496106 6.281782 6.198465 5.729026 23 H 5.986152 6.090300 6.869516 7.319148 6.864800 24 H 5.073259 4.935138 6.070238 6.212737 6.208956 25 C 4.553731 5.121071 5.190668 6.010589 4.957528 26 H 4.261018 4.960509 4.689834 5.855395 4.647227 27 H 5.586217 6.095579 6.196787 7.097030 6.037288 28 H 4.753297 5.404332 5.437382 5.855395 4.647227 29 H 2.721040 2.521930 3.727929 4.056165 4.314697 30 H 2.147858 2.463074 2.481983 4.280909 4.030426 31 H 2.163119 3.061535 2.488016 3.820113 2.802954 11 12 13 14 15 11 H 0.000000 12 H 3.641000 0.000000 13 H 2.905337 1.766208 0.000000 14 H 3.703347 2.463074 2.481983 0.000000 15 H 2.194240 3.061535 2.488016 1.749313 0.000000 16 C 4.322850 4.202706 4.749631 2.801025 2.861204 17 C 5.346250 5.143338 5.991675 4.200439 4.269423 18 H 5.158635 5.496106 6.281782 4.808072 4.518068 19 H 5.790775 4.935138 6.070238 4.373719 4.742982 20 H 6.229974 6.090300 6.869516 4.860979 4.996777 21 C 5.346250 4.476122 5.033636 2.639254 3.439995 22 H 5.158635 4.358078 4.583130 2.111940 3.039780 23 H 6.229974 5.566941 6.095066 3.671381 4.346209 24 H 5.790775 4.191237 5.067029 2.798997 3.966357 25 C 4.127575 5.121071 5.190668 3.424877 2.815279 26 H 3.787296 5.404332 5.437382 4.087536 3.096177 27 H 5.185691 6.095579 6.196787 4.238548 3.819077 28 H 3.787296 4.960509 4.689834 3.009102 2.236795 29 H 4.103966 2.521930 3.727929 2.493392 3.049937 30 H 3.703347 4.154524 4.957960 4.315357 3.769860 31 H 2.194240 4.009487 4.149879 3.769860 2.584200 16 17 18 19 20 16 C 0.000000 17 C 1.533013 0.000000 18 H 2.191914 1.091911 0.000000 19 H 2.178932 1.095157 1.772057 0.000000 20 H 2.167427 1.094012 1.762061 1.769850 0.000000 21 C 1.533013 2.474425 3.448237 2.770548 2.648946 22 H 2.191914 3.448237 4.323457 3.802160 3.643348 23 H 2.167427 2.648946 3.643348 3.047740 2.352083 24 H 2.178932 2.770548 3.802160 2.617404 3.047740 25 C 1.531567 2.490910 2.717191 3.456572 2.763745 26 H 2.187119 2.756523 2.529639 3.750413 3.152264 27 H 2.163030 2.708962 3.007069 3.737026 2.527215 28 H 2.187119 3.462195 3.750559 4.325222 3.756085 29 H 2.133073 2.688686 3.166416 2.419345 3.651356 30 H 2.801025 2.639254 2.111940 2.798997 3.671381 31 H 2.861204 3.439995 3.039780 3.966357 4.346209 21 22 23 24 25 21 C 0.000000 22 H 1.091911 0.000000 23 H 1.094012 1.762061 0.000000 24 H 1.095157 1.772057 1.769850 0.000000 25 C 2.490910 2.717191 2.763745 3.456572 0.000000 26 H 3.462195 3.750559 3.756085 4.325222 1.093179 27 H 2.708962 3.007069 2.527215 3.737026 1.094460 28 H 2.756523 2.529639 3.152264 3.750413 1.093179 29 H 2.688686 3.166416 3.651356 2.419345 3.472012 30 H 4.200439 4.808072 4.860979 4.373719 3.424877 31 H 4.269423 4.518068 4.996777 4.742982 2.815279 26 27 28 29 30 26 H 0.000000 27 H 1.763464 0.000000 28 H 1.773493 1.763464 0.000000 29 H 3.816533 4.281593 3.816533 0.000000 30 H 3.009102 4.238548 4.087536 2.493392 0.000000 31 H 2.236795 3.819077 3.096177 3.049937 1.749313 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004736 -0.393813 1.246931 2 6 0 0.440953 0.385423 0.000000 3 6 0 0.004736 -0.393813 -1.246931 4 6 0 0.572128 -1.815121 -1.251078 5 6 0 0.177786 -2.590902 0.000000 6 6 0 0.572128 -1.815121 1.251078 7 1 0 1.666668 -1.762116 1.296918 8 1 0 0.232693 -2.363685 2.134369 9 1 0 0.674101 -3.564545 0.000000 10 8 0 -1.218861 -2.916988 0.000000 11 1 0 -1.719555 -2.091324 0.000000 12 1 0 1.666668 -1.762116 -1.296918 13 1 0 0.232693 -2.363685 -2.134369 14 1 0 0.326181 0.116427 -2.157679 15 1 0 -1.091254 -0.432890 -1.292100 16 6 0 0.003733 1.873182 0.000000 17 6 0 0.572128 2.577710 1.237213 18 1 0 0.115990 2.217878 2.161728 19 1 0 1.654796 2.429088 1.308702 20 1 0 0.383903 3.653671 1.176041 21 6 0 0.572128 2.577710 -1.237213 22 1 0 0.115990 2.217878 -2.161728 23 1 0 0.383903 3.653671 -1.176041 24 1 0 1.654796 2.429088 -1.308702 25 6 0 -1.519640 2.031407 0.000000 26 1 0 -1.974225 1.581881 0.886746 27 1 0 -1.781854 3.093992 0.000000 28 1 0 -1.974225 1.581881 -0.886746 29 1 0 1.543778 0.397290 0.000000 30 1 0 0.326181 0.116427 2.157679 31 1 0 -1.091254 -0.432890 1.292100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878075 0.6724927 0.6273100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 699.6725765711 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.91D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") 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") 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(RHF) = -465.321477474 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0007 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.11954514D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Estimated scratch disk usage= 2835085081 words. Actual scratch disk usage= 2640188185 words. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7370457817D-01 E2= -0.2194117613D+00 alpha-beta T2 = 0.4290446272D+00 E2= -0.1367180993D+01 beta-beta T2 = 0.7370457817D-01 E2= -0.2194117613D+00 ANorm= 0.1255569107D+01 E2 = -0.1806004515D+01 EUMP2 = -0.46712748198906D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=2.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.88D-04 Max=8.46D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=4.94D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.84D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.67D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.77D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.91D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.94D-09 Max=8.56D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.21D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.98D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010000 0.000002272 -0.000004749 2 6 -0.000005171 0.000004345 0.000003747 3 6 0.000001398 0.000002272 0.000010982 4 6 0.000021807 -0.000007645 -0.000018538 5 6 -0.000050380 -0.000017552 0.000036504 6 6 0.000024408 -0.000007645 -0.000014948 7 1 -0.000008882 -0.000004608 0.000006411 8 1 0.000000755 0.000001368 0.000009414 9 1 -0.000001645 0.000001938 0.000001192 10 8 0.000038255 0.000024851 -0.000027719 11 1 -0.000004397 0.000010129 0.000003186 12 1 -0.000008858 -0.000004608 0.000006444 13 1 -0.000008711 0.000001368 -0.000003650 14 1 -0.000002036 0.000000268 -0.000000318 15 1 -0.000001503 -0.000001433 -0.000001183 16 6 -0.000001845 0.000001757 0.000001337 17 6 0.000002828 -0.000002405 0.000000657 18 1 0.000002368 -0.000002537 -0.000001216 19 1 0.000000128 -0.000000506 -0.000000936 20 1 0.000003274 -0.000000015 0.000002137 21 6 0.000000257 -0.000002405 -0.000002892 22 1 0.000001893 -0.000002537 -0.000001871 23 1 -0.000001011 -0.000000015 -0.000003776 24 1 0.000000929 -0.000000506 0.000000170 25 6 0.000002343 0.000004991 -0.000001698 26 1 0.000001389 0.000002522 0.000002821 27 1 -0.000000155 0.000000231 0.000000112 28 1 -0.000002248 0.000002522 -0.000002199 29 1 0.000004486 -0.000005252 -0.000003250 30 1 -0.000000332 0.000000268 0.000002034 31 1 0.000000656 -0.000001433 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050380 RMS 0.000010340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054046 RMS 0.000005171 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= -1.42D-07 DEPred=-1.47D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 3.65D-03 DXMaxT set to 5.18D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00360 0.00432 Eigenvalues --- 0.00455 0.00552 0.01556 0.01792 0.01914 Eigenvalues --- 0.03515 0.03691 0.03820 0.04214 0.04311 Eigenvalues --- 0.04381 0.04711 0.04725 0.04830 0.05095 Eigenvalues --- 0.05280 0.05311 0.05368 0.05418 0.05530 Eigenvalues --- 0.05535 0.05548 0.05736 0.06236 0.06273 Eigenvalues --- 0.06484 0.07632 0.07913 0.08128 0.08156 Eigenvalues --- 0.08181 0.08591 0.09111 0.11485 0.13414 Eigenvalues --- 0.14445 0.15532 0.15661 0.15685 0.15816 Eigenvalues --- 0.15963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16068 0.16232 0.16387 0.18021 Eigenvalues --- 0.20788 0.25279 0.26707 0.26873 0.27032 Eigenvalues --- 0.27695 0.28236 0.28402 0.28650 0.28774 Eigenvalues --- 0.30233 0.30314 0.30938 0.31246 0.31574 Eigenvalues --- 0.31664 0.31898 0.31944 0.32183 0.32187 Eigenvalues --- 0.32187 0.32197 0.32325 0.32336 0.32845 Eigenvalues --- 0.33193 0.34807 0.34999 0.35313 0.35596 Eigenvalues --- 0.37292 0.59338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.65964575D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94623 0.05233 0.00702 -0.00191 -0.00367 Iteration 1 RMS(Cart)= 0.00009551 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89833 0.00000 -0.00001 0.00002 0.00001 2.89834 R2 2.89200 0.00000 -0.00001 0.00001 0.00000 2.89200 R3 2.06416 0.00000 0.00002 -0.00002 -0.00001 2.06415 R4 2.07419 0.00000 0.00001 -0.00001 0.00000 2.07419 R5 2.89833 0.00000 -0.00001 0.00002 0.00001 2.89834 R6 2.93035 -0.00001 0.00000 -0.00003 -0.00003 2.93032 R7 2.08416 0.00000 0.00001 0.00000 0.00001 2.08416 R8 2.89200 0.00000 -0.00001 0.00001 0.00000 2.89200 R9 2.06416 0.00000 0.00002 -0.00002 -0.00001 2.06415 R10 2.07419 0.00000 0.00001 -0.00001 0.00000 2.07419 R11 2.87992 -0.00001 0.00000 -0.00006 -0.00006 2.87986 R12 2.07261 0.00001 0.00001 0.00001 0.00002 2.07264 R13 2.06693 -0.00001 0.00001 -0.00004 -0.00003 2.06690 R14 2.87992 -0.00001 0.00000 -0.00006 -0.00006 2.87986 R15 2.06518 0.00000 0.00001 -0.00003 -0.00002 2.06516 R16 2.71026 0.00005 0.00002 0.00014 0.00016 2.71042 R17 2.07261 0.00001 0.00001 0.00001 0.00002 2.07264 R18 2.06693 -0.00001 0.00001 -0.00004 -0.00003 2.06690 R19 1.82475 0.00001 0.00000 0.00002 0.00002 1.82477 R20 2.89697 -0.00001 0.00000 -0.00002 -0.00002 2.89695 R21 2.89697 -0.00001 0.00000 -0.00002 -0.00002 2.89695 R22 2.89424 0.00001 0.00000 0.00002 0.00003 2.89427 R23 2.06341 0.00000 0.00001 -0.00001 0.00000 2.06341 R24 2.06955 0.00000 0.00001 -0.00001 0.00000 2.06955 R25 2.06738 0.00000 0.00000 -0.00001 0.00000 2.06738 R26 2.06341 0.00000 0.00001 -0.00001 0.00000 2.06341 R27 2.06738 0.00000 0.00000 -0.00001 0.00000 2.06738 R28 2.06955 0.00000 0.00001 -0.00001 0.00000 2.06955 R29 2.06581 0.00000 0.00001 -0.00001 -0.00001 2.06580 R30 2.06823 0.00000 0.00000 -0.00001 0.00000 2.06823 R31 2.06581 0.00000 0.00001 -0.00001 -0.00001 2.06580 A1 1.94831 -0.00001 -0.00001 -0.00003 -0.00004 1.94827 A2 1.93568 0.00000 0.00001 -0.00001 0.00001 1.93569 A3 1.91297 0.00000 -0.00001 0.00000 -0.00001 1.91296 A4 1.89913 0.00000 0.00002 0.00000 0.00001 1.89914 A5 1.91455 0.00000 0.00001 0.00001 0.00002 1.91457 A6 1.85060 0.00000 -0.00001 0.00003 0.00002 1.85062 A7 1.89859 0.00000 -0.00001 0.00002 0.00001 1.89860 A8 1.99025 0.00000 0.00000 0.00001 0.00001 1.99025 A9 1.86488 0.00000 0.00001 -0.00005 -0.00004 1.86485 A10 1.99025 0.00000 0.00000 0.00001 0.00001 1.99025 A11 1.86488 0.00000 0.00001 -0.00005 -0.00004 1.86485 A12 1.84587 0.00000 -0.00002 0.00006 0.00004 1.84591 A13 1.94831 -0.00001 -0.00001 -0.00003 -0.00004 1.94827 A14 1.93568 0.00000 0.00001 -0.00001 0.00001 1.93569 A15 1.91297 0.00000 -0.00001 0.00000 -0.00001 1.91296 A16 1.89913 0.00000 0.00002 0.00000 0.00001 1.89914 A17 1.91455 0.00000 0.00001 0.00001 0.00002 1.91457 A18 1.85060 0.00000 -0.00001 0.00003 0.00002 1.85062 A19 1.95477 0.00000 -0.00001 -0.00001 -0.00001 1.95476 A20 1.90205 0.00000 0.00001 -0.00007 -0.00006 1.90199 A21 1.93149 0.00000 0.00000 0.00002 0.00002 1.93151 A22 1.89351 0.00000 -0.00001 0.00003 0.00002 1.89353 A23 1.90429 0.00000 0.00000 0.00000 0.00000 1.90429 A24 1.87568 0.00000 0.00000 0.00003 0.00002 1.87571 A25 1.92605 0.00000 -0.00001 0.00008 0.00007 1.92612 A26 1.91347 0.00000 -0.00001 -0.00002 -0.00003 1.91344 A27 1.94735 0.00000 0.00002 0.00000 0.00001 1.94736 A28 1.91347 0.00000 -0.00001 -0.00002 -0.00003 1.91344 A29 1.94735 0.00000 0.00002 0.00000 0.00001 1.94736 A30 1.81285 0.00000 -0.00001 -0.00004 -0.00005 1.81280 A31 1.95477 0.00000 -0.00001 -0.00001 -0.00001 1.95476 A32 1.90205 0.00000 0.00001 -0.00007 -0.00006 1.90199 A33 1.93149 0.00000 0.00000 0.00002 0.00002 1.93151 A34 1.89351 0.00000 -0.00001 0.00003 0.00002 1.89353 A35 1.90429 0.00000 0.00000 0.00000 0.00000 1.90429 A36 1.87568 0.00000 0.00000 0.00003 0.00002 1.87571 A37 1.88655 0.00000 0.00000 -0.00002 -0.00002 1.88653 A38 1.91387 0.00000 -0.00001 -0.00003 -0.00004 1.91383 A39 1.91387 0.00000 -0.00001 -0.00003 -0.00004 1.91383 A40 1.96012 0.00001 0.00001 0.00003 0.00004 1.96016 A41 1.87827 0.00000 0.00001 -0.00001 -0.00001 1.87826 A42 1.89791 0.00000 0.00001 0.00002 0.00002 1.89793 A43 1.89791 0.00000 0.00001 0.00002 0.00002 1.89793 A44 1.95734 0.00000 -0.00001 0.00000 -0.00001 1.95733 A45 1.93570 0.00000 -0.00001 0.00001 0.00000 1.93570 A46 1.92098 0.00000 0.00000 -0.00002 -0.00002 1.92096 A47 1.88913 0.00000 0.00001 -0.00001 -0.00001 1.88912 A48 1.87504 0.00000 0.00001 0.00001 0.00002 1.87507 A49 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A50 1.95734 0.00000 -0.00001 0.00000 -0.00001 1.95733 A51 1.92098 0.00000 0.00000 -0.00002 -0.00002 1.92096 A52 1.93570 0.00000 -0.00001 0.00001 0.00000 1.93570 A53 1.87504 0.00000 0.00001 0.00001 0.00002 1.87507 A54 1.88913 0.00000 0.00001 -0.00001 -0.00001 1.88912 A55 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A56 1.95102 0.00000 -0.00001 0.00003 0.00002 1.95104 A57 1.91623 0.00000 0.00000 0.00000 0.00000 1.91622 A58 1.95102 0.00000 -0.00001 0.00003 0.00002 1.95104 A59 1.87508 0.00000 0.00001 -0.00002 -0.00001 1.87507 A60 1.89228 0.00000 0.00000 -0.00002 -0.00002 1.89226 A61 1.87508 0.00000 0.00001 -0.00002 -0.00001 1.87507 D1 0.99002 0.00000 0.00004 0.00003 0.00007 0.99009 D2 -3.05027 0.00000 0.00003 0.00006 0.00009 -3.05018 D3 -1.01741 0.00000 0.00002 0.00011 0.00012 -1.01729 D4 3.11096 0.00000 0.00006 0.00000 0.00006 3.11102 D5 -0.92933 0.00000 0.00005 0.00003 0.00008 -0.92924 D6 1.10353 0.00000 0.00004 0.00008 0.00012 1.10365 D7 -1.13479 0.00000 0.00004 0.00004 0.00008 -1.13471 D8 1.10810 0.00000 0.00004 0.00007 0.00010 1.10821 D9 3.14096 0.00000 0.00002 0.00011 0.00014 3.14109 D10 -0.98950 0.00000 -0.00002 0.00004 0.00001 -0.98948 D11 1.10566 0.00000 -0.00003 0.00002 0.00000 1.10566 D12 -3.11857 0.00000 -0.00002 0.00002 0.00000 -3.11857 D13 -3.13147 0.00000 -0.00004 0.00007 0.00002 -3.13145 D14 -1.03631 0.00000 -0.00005 0.00005 0.00001 -1.03630 D15 1.02264 0.00000 -0.00004 0.00005 0.00001 1.02265 D16 1.13440 0.00000 -0.00004 0.00002 -0.00002 1.13439 D17 -3.05362 0.00000 -0.00004 0.00001 -0.00004 -3.05365 D18 -0.99467 0.00000 -0.00004 0.00001 -0.00003 -0.99470 D19 -0.99002 0.00000 -0.00004 -0.00003 -0.00007 -0.99009 D20 -3.11096 0.00000 -0.00006 0.00000 -0.00006 -3.11102 D21 1.13479 0.00000 -0.00004 -0.00004 -0.00008 1.13471 D22 3.05027 0.00000 -0.00003 -0.00006 -0.00009 3.05018 D23 0.92933 0.00000 -0.00005 -0.00003 -0.00008 0.92924 D24 -1.10810 0.00000 -0.00004 -0.00007 -0.00010 -1.10821 D25 1.01741 0.00000 -0.00002 -0.00011 -0.00012 1.01729 D26 -1.10353 0.00000 -0.00004 -0.00008 -0.00012 -1.10365 D27 -3.14096 0.00000 -0.00002 -0.00011 -0.00014 -3.14109 D28 1.01448 0.00000 0.00001 0.00000 0.00001 1.01449 D29 3.07327 0.00000 0.00000 -0.00004 -0.00004 3.07323 D30 -1.09772 0.00000 0.00001 -0.00002 -0.00001 -1.09774 D31 -3.07327 0.00000 0.00000 0.00004 0.00004 -3.07323 D32 -1.01448 0.00000 -0.00001 0.00000 -0.00001 -1.01449 D33 1.09772 0.00000 -0.00001 0.00002 0.00001 1.09774 D34 -1.02940 0.00000 0.00000 0.00002 0.00003 -1.02937 D35 1.02940 0.00000 0.00000 -0.00002 -0.00003 1.02937 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.98950 0.00000 0.00002 -0.00004 -0.00001 0.98948 D38 -1.10566 0.00000 0.00003 -0.00002 0.00000 -1.10566 D39 3.11857 0.00000 0.00002 -0.00002 0.00000 3.11857 D40 3.13147 0.00000 0.00004 -0.00007 -0.00002 3.13145 D41 1.03631 0.00000 0.00005 -0.00005 -0.00001 1.03630 D42 -1.02264 0.00000 0.00004 -0.00005 -0.00001 -1.02265 D43 -1.13440 0.00000 0.00004 -0.00002 0.00002 -1.13439 D44 3.05362 0.00000 0.00004 -0.00001 0.00004 3.05365 D45 0.99467 0.00000 0.00004 -0.00001 0.00003 0.99470 D46 -0.94475 0.00000 -0.00001 0.00003 0.00002 -0.94473 D47 -3.05406 0.00000 0.00001 0.00001 0.00003 -3.05404 D48 1.23068 0.00000 0.00002 0.00008 0.00009 1.23078 D49 1.15539 -0.00001 0.00000 -0.00005 -0.00005 1.15534 D50 -0.95392 0.00000 0.00002 -0.00006 -0.00004 -0.95396 D51 -2.95237 0.00000 0.00003 0.00000 0.00003 -2.95234 D52 -3.08931 0.00000 -0.00001 0.00000 0.00000 -3.08931 D53 1.08456 0.00000 0.00002 -0.00001 0.00000 1.08457 D54 -0.91388 0.00000 0.00002 0.00005 0.00007 -0.91381 D55 0.94475 0.00000 0.00001 -0.00003 -0.00002 0.94473 D56 -1.15539 0.00001 0.00000 0.00005 0.00005 -1.15534 D57 3.08931 0.00000 0.00001 0.00000 0.00000 3.08931 D58 3.05406 0.00000 -0.00001 -0.00001 -0.00003 3.05404 D59 0.95392 0.00000 -0.00002 0.00006 0.00004 0.95396 D60 -1.08456 0.00000 -0.00002 0.00001 0.00000 -1.08457 D61 -1.23068 0.00000 -0.00002 -0.00008 -0.00009 -1.23078 D62 2.95237 0.00000 -0.00003 0.00000 -0.00003 2.95234 D63 0.91388 0.00000 -0.00002 -0.00005 -0.00007 0.91381 D64 -1.08173 0.00000 -0.00001 -0.00005 -0.00005 -1.08179 D65 1.08173 0.00000 0.00001 0.00005 0.00005 1.08179 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 -1.18874 0.00000 0.00002 -0.00001 0.00001 -1.18873 D68 0.92566 0.00000 0.00002 -0.00002 0.00000 0.92566 D69 3.00812 0.00000 0.00001 -0.00002 0.00000 3.00812 D70 3.01363 0.00000 0.00004 0.00004 0.00008 3.01370 D71 -1.15516 0.00000 0.00003 0.00003 0.00007 -1.15510 D72 0.92730 0.00000 0.00003 0.00004 0.00007 0.92737 D73 0.96062 0.00000 0.00002 0.00002 0.00004 0.96067 D74 3.07502 0.00000 0.00002 0.00001 0.00003 3.07505 D75 -1.12571 0.00000 0.00002 0.00002 0.00003 -1.12567 D76 1.18874 0.00000 -0.00002 0.00001 -0.00001 1.18873 D77 -3.00812 0.00000 -0.00001 0.00002 0.00000 -3.00812 D78 -0.92566 0.00000 -0.00002 0.00002 0.00000 -0.92566 D79 -3.01363 0.00000 -0.00004 -0.00004 -0.00008 -3.01370 D80 -0.92730 0.00000 -0.00003 -0.00004 -0.00007 -0.92737 D81 1.15516 0.00000 -0.00003 -0.00003 -0.00007 1.15510 D82 -0.96062 0.00000 -0.00002 -0.00002 -0.00004 -0.96067 D83 1.12571 0.00000 -0.00002 -0.00002 -0.00003 1.12567 D84 -3.07502 0.00000 -0.00002 -0.00001 -0.00003 -3.07505 D85 1.06245 0.00000 0.00000 0.00000 0.00000 1.06245 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.06245 0.00000 0.00000 0.00000 0.00000 -1.06245 D88 -1.05889 0.00000 0.00001 0.00000 0.00001 -1.05888 D89 1.02025 0.00000 0.00001 0.00000 0.00001 1.02025 D90 3.09939 0.00000 0.00001 0.00000 0.00001 3.09939 D91 -3.09939 0.00000 -0.00001 0.00000 -0.00001 -3.09939 D92 -1.02025 0.00000 -0.00001 0.00000 -0.00001 -1.02025 D93 1.05889 0.00000 -0.00001 0.00000 -0.00001 1.05888 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.097823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(2,29) 1.1029 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0923 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.524 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0938 -DE/DX = 0.0 ! ! R14 R(5,6) 1.524 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0928 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4342 -DE/DX = 0.0001 ! ! R17 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9656 -DE/DX = 0.0 ! ! R20 R(16,17) 1.533 -DE/DX = 0.0 ! ! R21 R(16,21) 1.533 -DE/DX = 0.0 ! ! R22 R(16,25) 1.5316 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0919 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0952 -DE/DX = 0.0 ! ! R25 R(17,20) 1.094 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0919 -DE/DX = 0.0 ! ! R27 R(21,23) 1.094 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0952 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0932 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0945 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6299 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.9065 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.6053 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.812 -DE/DX = 0.0 ! ! A5 A(6,1,31) 109.6959 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.0314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7812 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.0328 -DE/DX = 0.0 ! ! A9 A(1,2,29) 106.8499 -DE/DX = 0.0 ! ! A10 A(3,2,16) 114.0328 -DE/DX = 0.0 ! ! A11 A(3,2,29) 106.8499 -DE/DX = 0.0 ! ! A12 A(16,2,29) 105.7604 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6299 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.9065 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.6053 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.812 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.6959 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.0314 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.0 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.9792 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.666 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.4901 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.1076 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.4687 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.3548 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.6339 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.575 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.6339 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.575 -DE/DX = 0.0 ! ! A30 A(9,5,10) 103.8684 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.0 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.9792 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.666 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.4901 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1076 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.4687 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.0913 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.6567 -DE/DX = 0.0 ! ! A39 A(2,16,21) 109.6567 -DE/DX = 0.0 ! ! A40 A(2,16,25) 112.3067 -DE/DX = 0.0 ! ! A41 A(17,16,21) 107.6167 -DE/DX = 0.0 ! ! A42 A(17,16,25) 108.7421 -DE/DX = 0.0 ! ! A43 A(21,16,25) 108.7421 -DE/DX = 0.0 ! ! A44 A(16,17,18) 112.1472 -DE/DX = 0.0 ! ! A45 A(16,17,19) 110.9073 -DE/DX = 0.0 ! ! A46 A(16,17,20) 110.0641 -DE/DX = 0.0 ! ! A47 A(18,17,19) 108.2393 -DE/DX = 0.0 ! ! A48 A(18,17,20) 107.4321 -DE/DX = 0.0 ! ! A49 A(19,17,20) 107.891 -DE/DX = 0.0 ! ! A50 A(16,21,22) 112.1472 -DE/DX = 0.0 ! ! A51 A(16,21,23) 110.0641 -DE/DX = 0.0 ! ! A52 A(16,21,24) 110.9073 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.4321 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.2393 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.891 -DE/DX = 0.0 ! ! A56 A(16,25,26) 111.7854 -DE/DX = 0.0 ! ! A57 A(16,25,27) 109.7917 -DE/DX = 0.0 ! ! A58 A(16,25,28) 111.7854 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.4339 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.4194 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.4339 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 56.7241 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -174.7674 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -58.2935 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 178.2451 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -53.2464 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) 63.2275 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -65.0188 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) 63.4897 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 179.9636 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -56.694 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 63.3499 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.6809 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -179.42 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) -59.376 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 58.5931 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 64.9966 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -174.9595 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) -56.9903 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -56.7241 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -178.2451 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 65.0188 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 174.7674 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 53.2464 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) -63.4897 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 58.2935 -DE/DX = 0.0 ! ! D26 D(29,2,3,14) -63.2275 -DE/DX = 0.0 ! ! D27 D(29,2,3,15) -179.9636 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 58.1251 -DE/DX = 0.0 ! ! D29 D(1,2,16,21) 176.0852 -DE/DX = 0.0 ! ! D30 D(1,2,16,25) -62.8948 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) -176.0852 -DE/DX = 0.0 ! ! D32 D(3,2,16,21) -58.1251 -DE/DX = 0.0 ! ! D33 D(3,2,16,25) 62.8948 -DE/DX = 0.0 ! ! D34 D(29,2,16,17) -58.98 -DE/DX = 0.0 ! ! D35 D(29,2,16,21) 58.98 -DE/DX = 0.0 ! ! D36 D(29,2,16,25) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 56.694 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) -63.3499 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 178.6809 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 179.42 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) 59.376 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -58.5931 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -64.9966 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) 174.9595 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 56.9903 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -54.1301 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -174.9849 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 70.5128 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) 66.199 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) -54.6558 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) -169.1581 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) -177.0043 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 62.1409 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -52.3613 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 54.1301 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -66.199 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 177.0043 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 174.9849 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 54.6558 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -62.1409 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -70.5128 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 169.1581 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) 52.3613 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) -61.9788 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 61.9788 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) 180.0 -DE/DX = 0.0 ! ! D67 D(2,16,17,18) -68.1096 -DE/DX = 0.0 ! ! D68 D(2,16,17,19) 53.0364 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 172.3528 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 172.668 -DE/DX = 0.0 ! ! D71 D(21,16,17,19) -66.1861 -DE/DX = 0.0 ! ! D72 D(21,16,17,20) 53.1303 -DE/DX = 0.0 ! ! D73 D(25,16,17,18) 55.0395 -DE/DX = 0.0 ! ! D74 D(25,16,17,19) 176.1854 -DE/DX = 0.0 ! ! D75 D(25,16,17,20) -64.4982 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 68.1096 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) -172.3528 -DE/DX = 0.0 ! ! D78 D(2,16,21,24) -53.0364 -DE/DX = 0.0 ! ! D79 D(17,16,21,22) -172.668 -DE/DX = 0.0 ! ! D80 D(17,16,21,23) -53.1303 -DE/DX = 0.0 ! ! D81 D(17,16,21,24) 66.1861 -DE/DX = 0.0 ! ! D82 D(25,16,21,22) -55.0395 -DE/DX = 0.0 ! ! D83 D(25,16,21,23) 64.4982 -DE/DX = 0.0 ! ! D84 D(25,16,21,24) -176.1854 -DE/DX = 0.0 ! ! D85 D(2,16,25,26) 60.874 -DE/DX = 0.0 ! ! D86 D(2,16,25,27) 180.0 -DE/DX = 0.0 ! ! D87 D(2,16,25,28) -60.874 -DE/DX = 0.0 ! ! D88 D(17,16,25,26) -60.6702 -DE/DX = 0.0 ! ! D89 D(17,16,25,27) 58.4558 -DE/DX = 0.0 ! ! D90 D(17,16,25,28) 177.5818 -DE/DX = 0.0 ! ! D91 D(21,16,25,26) -177.5818 -DE/DX = 0.0 ! ! D92 D(21,16,25,27) -58.4558 -DE/DX = 0.0 ! ! D93 D(21,16,25,28) 60.6702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015035 0.006528 0.018533 2 6 0 -0.006555 0.008150 1.552240 3 6 0 1.448220 0.006528 2.037997 4 6 0 2.228754 -1.184583 1.477561 5 6 0 2.198785 -1.221015 -0.045697 6 6 0 0.760633 -1.184583 -0.548619 7 1 0 0.261970 -2.112708 -0.243909 8 1 0 0.764284 -1.157528 -1.642052 9 1 0 2.689097 -2.130788 -0.400965 10 8 0 2.983197 -0.163371 -0.614063 11 1 0 2.599076 0.677701 -0.335738 12 1 0 1.783885 -2.112708 1.856511 13 1 0 3.268934 -1.157528 1.814659 14 1 0 1.494870 -0.023627 3.128889 15 1 0 1.937232 0.942742 1.739449 16 6 0 -0.883219 1.118357 2.187449 17 6 0 -2.332010 0.968150 1.709359 18 1 0 -2.439455 1.189423 0.645515 19 1 0 -2.698687 -0.048435 1.886761 20 1 0 -2.980914 1.659505 2.255081 21 6 0 -0.880159 0.968150 3.713083 22 1 0 0.097301 1.189423 4.146535 23 1 0 -1.600847 1.659505 4.159735 24 1 0 -1.162945 -0.048435 4.006266 25 6 0 -0.390379 2.523806 1.830350 26 1 0 -0.412968 2.699771 0.751662 27 1 0 -1.036372 3.273102 2.298421 28 1 0 0.627616 2.699771 2.187789 29 1 0 -0.452570 -0.947357 1.875412 30 1 0 -1.037134 -0.023627 -0.365573 31 1 0 0.420972 0.942742 -0.353167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.493863 1.533731 0.000000 4 C 2.929522 2.534718 1.530381 0.000000 5 C 2.532190 2.987937 2.532190 1.523988 0.000000 6 C 1.530381 2.534718 2.929522 2.502155 1.523988 7 H 2.153315 2.792185 3.332483 2.773646 2.141414 8 H 2.172534 3.486617 3.919892 3.446359 2.147132 9 H 3.472237 3.956843 3.472237 2.153156 1.092844 10 O 3.068947 3.696065 3.068947 2.446824 1.434208 11 H 2.722051 3.286650 2.722051 2.625508 1.962009 12 H 3.332483 2.792185 2.153315 1.096780 2.141414 13 H 3.919892 3.486617 2.172534 1.093774 2.147132 14 H 3.457606 2.177409 1.092306 2.147858 3.465145 15 H 2.765755 2.164906 1.097616 2.163119 2.817268 16 C 2.587297 1.550674 2.587297 3.935969 4.467476 17 C 3.025224 2.520719 3.914442 5.048619 5.329236 18 H 2.769505 2.852466 4.295610 5.302866 5.272689 19 H 3.270365 2.713426 4.150028 5.073259 5.393938 20 H 4.065823 3.473870 4.732514 5.986152 6.357692 21 C 3.914442 2.520719 3.025224 4.392853 5.329236 22 H 4.295610 2.852466 2.769505 4.159618 5.272689 23 H 4.732514 3.473870 4.065823 5.472544 6.357692 24 H 4.150028 2.713426 3.270365 4.380502 5.393938 25 C 3.124140 2.559920 3.124140 4.553731 4.924124 26 H 2.819466 2.837414 3.517419 4.753297 4.778032 27 H 4.112363 3.503887 4.112363 5.586217 6.013170 28 H 3.517419 2.837414 2.819466 4.261018 4.778032 29 H 2.132916 1.102889 2.132916 2.721040 3.285609 30 H 1.092306 2.177409 3.457606 3.925683 3.465145 31 H 1.097616 2.164906 2.765755 3.338436 2.817268 6 7 8 9 10 6 C 0.000000 7 H 1.096780 0.000000 8 H 1.093774 1.766208 0.000000 9 H 2.153156 2.432270 2.488461 0.000000 10 O 2.446824 3.367789 2.639827 2.000658 0.000000 11 H 2.625508 3.641000 2.905337 2.810688 0.965617 12 H 2.773646 2.593837 3.767214 2.432270 3.367789 13 H 3.446359 3.767214 4.268738 2.488461 2.639827 14 H 3.925683 4.154524 4.957960 4.280909 4.030426 15 H 3.338436 4.009487 4.149879 3.820113 2.802954 16 C 3.935969 4.202706 4.749631 5.478893 4.943730 17 C 4.392853 4.476122 5.033636 6.266450 5.910164 18 H 4.159618 4.358078 4.583130 6.198465 5.729026 19 H 4.380502 4.191237 5.067029 6.212737 6.208956 20 H 5.472544 5.566941 6.095066 7.319148 6.864800 21 C 5.048619 5.143338 5.991675 6.266450 5.910164 22 H 5.302866 5.496106 6.281782 6.198465 5.729026 23 H 5.986152 6.090300 6.869516 7.319148 6.864800 24 H 5.073259 4.935138 6.070238 6.212737 6.208956 25 C 4.553731 5.121071 5.190668 6.010589 4.957528 26 H 4.261018 4.960509 4.689834 5.855395 4.647227 27 H 5.586217 6.095579 6.196787 7.097030 6.037288 28 H 4.753297 5.404332 5.437382 5.855395 4.647227 29 H 2.721040 2.521930 3.727929 4.056165 4.314697 30 H 2.147858 2.463074 2.481983 4.280909 4.030426 31 H 2.163119 3.061535 2.488016 3.820113 2.802954 11 12 13 14 15 11 H 0.000000 12 H 3.641000 0.000000 13 H 2.905337 1.766208 0.000000 14 H 3.703347 2.463074 2.481983 0.000000 15 H 2.194240 3.061535 2.488016 1.749313 0.000000 16 C 4.322850 4.202706 4.749631 2.801025 2.861204 17 C 5.346250 5.143338 5.991675 4.200439 4.269423 18 H 5.158635 5.496106 6.281782 4.808072 4.518068 19 H 5.790775 4.935138 6.070238 4.373719 4.742982 20 H 6.229974 6.090300 6.869516 4.860979 4.996777 21 C 5.346250 4.476122 5.033636 2.639254 3.439995 22 H 5.158635 4.358078 4.583130 2.111940 3.039780 23 H 6.229974 5.566941 6.095066 3.671381 4.346209 24 H 5.790775 4.191237 5.067029 2.798997 3.966357 25 C 4.127575 5.121071 5.190668 3.424877 2.815279 26 H 3.787296 5.404332 5.437382 4.087536 3.096177 27 H 5.185691 6.095579 6.196787 4.238548 3.819077 28 H 3.787296 4.960509 4.689834 3.009102 2.236795 29 H 4.103966 2.521930 3.727929 2.493392 3.049937 30 H 3.703347 4.154524 4.957960 4.315357 3.769860 31 H 2.194240 4.009487 4.149879 3.769860 2.584200 16 17 18 19 20 16 C 0.000000 17 C 1.533013 0.000000 18 H 2.191914 1.091911 0.000000 19 H 2.178932 1.095157 1.772057 0.000000 20 H 2.167427 1.094012 1.762061 1.769850 0.000000 21 C 1.533013 2.474425 3.448237 2.770548 2.648946 22 H 2.191914 3.448237 4.323457 3.802160 3.643348 23 H 2.167427 2.648946 3.643348 3.047740 2.352083 24 H 2.178932 2.770548 3.802160 2.617404 3.047740 25 C 1.531567 2.490910 2.717191 3.456572 2.763745 26 H 2.187119 2.756523 2.529639 3.750413 3.152264 27 H 2.163030 2.708962 3.007069 3.737026 2.527215 28 H 2.187119 3.462195 3.750559 4.325222 3.756085 29 H 2.133073 2.688686 3.166416 2.419345 3.651356 30 H 2.801025 2.639254 2.111940 2.798997 3.671381 31 H 2.861204 3.439995 3.039780 3.966357 4.346209 21 22 23 24 25 21 C 0.000000 22 H 1.091911 0.000000 23 H 1.094012 1.762061 0.000000 24 H 1.095157 1.772057 1.769850 0.000000 25 C 2.490910 2.717191 2.763745 3.456572 0.000000 26 H 3.462195 3.750559 3.756085 4.325222 1.093179 27 H 2.708962 3.007069 2.527215 3.737026 1.094460 28 H 2.756523 2.529639 3.152264 3.750413 1.093179 29 H 2.688686 3.166416 3.651356 2.419345 3.472012 30 H 4.200439 4.808072 4.860979 4.373719 3.424877 31 H 4.269423 4.518068 4.996777 4.742982 2.815279 26 27 28 29 30 26 H 0.000000 27 H 1.763464 0.000000 28 H 1.773493 1.763464 0.000000 29 H 3.816533 4.281593 3.816533 0.000000 30 H 3.009102 4.238548 4.087536 2.493392 0.000000 31 H 2.236795 3.819077 3.096177 3.049937 1.749313 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004736 -0.393813 1.246931 2 6 0 0.440953 0.385423 0.000000 3 6 0 0.004736 -0.393813 -1.246931 4 6 0 0.572128 -1.815121 -1.251078 5 6 0 0.177786 -2.590902 0.000000 6 6 0 0.572128 -1.815121 1.251078 7 1 0 1.666668 -1.762116 1.296918 8 1 0 0.232693 -2.363685 2.134369 9 1 0 0.674101 -3.564545 0.000000 10 8 0 -1.218861 -2.916988 0.000000 11 1 0 -1.719555 -2.091324 0.000000 12 1 0 1.666668 -1.762116 -1.296918 13 1 0 0.232693 -2.363685 -2.134369 14 1 0 0.326181 0.116427 -2.157679 15 1 0 -1.091254 -0.432890 -1.292100 16 6 0 0.003733 1.873182 0.000000 17 6 0 0.572128 2.577710 1.237213 18 1 0 0.115990 2.217878 2.161728 19 1 0 1.654796 2.429088 1.308702 20 1 0 0.383903 3.653671 1.176041 21 6 0 0.572128 2.577710 -1.237213 22 1 0 0.115990 2.217878 -2.161728 23 1 0 0.383903 3.653671 -1.176041 24 1 0 1.654796 2.429088 -1.308702 25 6 0 -1.519640 2.031407 0.000000 26 1 0 -1.974225 1.581881 0.886746 27 1 0 -1.781854 3.093992 0.000000 28 1 0 -1.974225 1.581881 -0.886746 29 1 0 1.543778 0.397290 0.000000 30 1 0 0.326181 0.116427 2.157679 31 1 0 -1.091254 -0.432890 1.292100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878075 0.6724927 0.6273100 ********************************************************************** 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') 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(A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (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 -- -20.54852 -11.27065 -11.23321 -11.22460 -11.21920 Alpha occ. eigenvalues -- -11.21916 -11.21637 -11.21636 -11.21185 -11.21075 Alpha occ. eigenvalues -- -11.21073 -1.35190 -1.13688 -1.08134 -1.01115 Alpha occ. eigenvalues -- -0.98561 -0.93412 -0.93171 -0.84689 -0.83818 Alpha occ. eigenvalues -- -0.76606 -0.72696 -0.68930 -0.64230 -0.62225 Alpha occ. eigenvalues -- -0.62184 -0.60156 -0.60011 -0.59088 -0.56915 Alpha occ. eigenvalues -- -0.55976 -0.53756 -0.53166 -0.52356 -0.50767 Alpha occ. eigenvalues -- -0.50470 -0.49332 -0.48306 -0.47987 -0.47227 Alpha occ. eigenvalues -- -0.44637 -0.44376 -0.41895 -0.41092 Alpha virt. eigenvalues -- 0.05989 0.07166 0.07299 0.07544 0.08910 Alpha virt. eigenvalues -- 0.09320 0.09551 0.10255 0.10532 0.11999 Alpha virt. eigenvalues -- 0.12280 0.12961 0.13156 0.13322 0.14012 Alpha virt. eigenvalues -- 0.14673 0.15999 0.16499 0.16613 0.17632 Alpha virt. eigenvalues -- 0.17648 0.18272 0.18567 0.20658 0.20735 Alpha virt. eigenvalues -- 0.21321 0.22330 0.22762 0.23169 0.23861 Alpha virt. eigenvalues -- 0.24694 0.24910 0.25756 0.25945 0.26439 Alpha virt. eigenvalues -- 0.28394 0.28481 0.29960 0.30951 0.31146 Alpha virt. eigenvalues -- 0.31577 0.32463 0.33005 0.33519 0.34474 Alpha virt. eigenvalues -- 0.34718 0.35159 0.35674 0.35989 0.36023 Alpha virt. eigenvalues -- 0.37636 0.37690 0.38509 0.38955 0.39795 Alpha virt. eigenvalues -- 0.39827 0.40369 0.41068 0.41432 0.42089 Alpha virt. eigenvalues -- 0.42136 0.43631 0.44085 0.44269 0.44807 Alpha virt. eigenvalues -- 0.45235 0.46668 0.46782 0.47525 0.49172 Alpha virt. eigenvalues -- 0.50080 0.50241 0.51132 0.52835 0.56171 Alpha virt. eigenvalues -- 0.56678 0.57891 0.58096 0.59299 0.61196 Alpha virt. eigenvalues -- 0.61906 0.63368 0.65254 0.66164 0.67053 Alpha virt. eigenvalues -- 0.67317 0.68293 0.70898 0.71372 0.72529 Alpha virt. eigenvalues -- 0.72542 0.73724 0.75332 0.77258 0.77699 Alpha virt. eigenvalues -- 0.77854 0.80705 0.81075 0.81824 0.82930 Alpha virt. eigenvalues -- 0.83640 0.84381 0.84961 0.85225 0.85268 Alpha virt. eigenvalues -- 0.86181 0.86412 0.86737 0.87390 0.88300 Alpha virt. eigenvalues -- 0.89193 0.89787 0.90728 0.91385 0.92960 Alpha virt. eigenvalues -- 0.94857 0.94865 0.96136 0.96145 0.97087 Alpha virt. eigenvalues -- 0.97820 0.98233 0.98997 0.99353 1.00828 Alpha virt. eigenvalues -- 1.01167 1.02665 1.04238 1.06272 1.08387 Alpha virt. eigenvalues -- 1.08705 1.09742 1.11798 1.12216 1.13961 Alpha virt. eigenvalues -- 1.15825 1.15915 1.21567 1.21832 1.23608 Alpha virt. eigenvalues -- 1.24622 1.27267 1.27903 1.27910 1.30054 Alpha virt. eigenvalues -- 1.32239 1.32869 1.33568 1.35744 1.36461 Alpha virt. eigenvalues -- 1.39419 1.39527 1.40099 1.41488 1.43067 Alpha virt. eigenvalues -- 1.44148 1.45423 1.46566 1.47463 1.49270 Alpha virt. eigenvalues -- 1.49632 1.51145 1.51202 1.53909 1.54342 Alpha virt. eigenvalues -- 1.55021 1.56205 1.58725 1.59975 1.60421 Alpha virt. eigenvalues -- 1.60719 1.61902 1.65018 1.65099 1.66541 Alpha virt. eigenvalues -- 1.67889 1.68741 1.70711 1.72726 1.73731 Alpha virt. eigenvalues -- 1.74147 1.75943 1.76922 1.78471 1.80038 Alpha virt. eigenvalues -- 1.81208 1.82532 1.85109 1.89530 1.90096 Alpha virt. eigenvalues -- 1.92256 1.92495 1.99865 2.05393 2.06761 Alpha virt. eigenvalues -- 2.07879 2.09382 2.09673 2.11772 2.11782 Alpha virt. eigenvalues -- 2.12413 2.12537 2.17911 2.18241 2.19125 Alpha virt. eigenvalues -- 2.21291 2.22819 2.24663 2.27955 2.28504 Alpha virt. eigenvalues -- 2.30836 2.32073 2.34253 2.35763 2.37899 Alpha virt. eigenvalues -- 2.39854 2.47512 2.48545 2.50142 2.54209 Alpha virt. eigenvalues -- 2.54721 2.55508 2.55842 2.58858 2.59381 Alpha virt. eigenvalues -- 2.61333 2.62978 2.63491 2.64657 2.65112 Alpha virt. eigenvalues -- 2.65153 2.66749 2.68369 2.69147 2.70553 Alpha virt. eigenvalues -- 2.71400 2.72669 2.73198 2.74169 2.74842 Alpha virt. eigenvalues -- 2.75699 2.76048 2.77449 2.80515 2.80801 Alpha virt. eigenvalues -- 2.81194 2.82426 2.84963 2.86904 2.94991 Alpha virt. eigenvalues -- 2.96184 2.97041 2.98469 3.01099 3.03726 Alpha virt. eigenvalues -- 3.06917 3.07737 3.09844 3.10803 3.12641 Alpha virt. eigenvalues -- 3.12699 3.15030 3.18680 3.19809 3.23435 Alpha virt. eigenvalues -- 3.24492 3.26861 3.28952 3.31717 3.31737 Alpha virt. eigenvalues -- 3.34446 3.35230 3.39170 3.39446 3.42947 Alpha virt. eigenvalues -- 3.43653 3.47418 3.56100 3.58083 3.58411 Alpha virt. eigenvalues -- 3.62935 3.64275 3.65584 3.70084 3.70938 Alpha virt. eigenvalues -- 3.72051 3.74083 3.74613 3.76079 3.77086 Alpha virt. eigenvalues -- 3.79086 3.79275 3.82010 3.82527 3.85380 Alpha virt. eigenvalues -- 3.88616 3.90797 3.92344 3.92570 3.93281 Alpha virt. eigenvalues -- 3.96008 3.96706 3.98852 3.98882 4.01278 Alpha virt. eigenvalues -- 4.02566 4.02572 4.04036 4.04915 4.05903 Alpha virt. eigenvalues -- 4.06293 4.06400 4.08084 4.11371 4.12845 Alpha virt. eigenvalues -- 4.14146 4.15833 4.15964 4.16529 4.18026 Alpha virt. eigenvalues -- 4.18389 4.22460 4.22624 4.24787 4.27465 Alpha virt. eigenvalues -- 4.31869 4.33153 4.35453 4.36078 4.39510 Alpha virt. eigenvalues -- 4.44452 4.45122 4.50515 4.56642 4.61984 Alpha virt. eigenvalues -- 4.62303 4.62899 4.63834 4.65078 4.67275 Alpha virt. eigenvalues -- 4.68744 4.70522 4.75886 4.78496 4.80014 Alpha virt. eigenvalues -- 4.84020 4.84327 4.89221 4.96457 4.96942 Alpha virt. eigenvalues -- 4.97979 4.99728 5.05052 5.07250 5.71878 Alpha virt. eigenvalues -- 6.02262 6.37215 7.46944 7.58403 7.64071 Alpha virt. eigenvalues -- 7.76114 7.94026 24.95519 25.05079 25.11780 Alpha virt. eigenvalues -- 25.17289 25.17526 25.18274 25.24366 25.26544 Alpha virt. eigenvalues -- 25.26655 25.32185 51.72628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.405657 -0.958018 0.072119 0.004551 0.228606 -0.331959 2 C -0.958018 8.011417 -0.958018 -0.008813 -0.118150 -0.008813 3 C 0.072119 -0.958018 6.405657 -0.331959 0.228606 0.004551 4 C 0.004551 -0.008813 -0.331959 6.814323 -0.630904 0.213615 5 C 0.228606 -0.118150 0.228606 -0.630904 5.702175 -0.630904 6 C -0.331959 -0.008813 0.004551 0.213615 -0.630904 6.814323 7 H -0.095112 0.022112 0.006030 -0.017058 -0.063445 0.509134 8 H -0.055674 0.001630 0.000604 0.018675 -0.056756 0.468737 9 H 0.007952 -0.015078 0.007952 -0.058766 0.522670 -0.058766 10 O -0.020383 -0.019788 -0.020383 0.005003 0.179490 0.005003 11 H 0.051410 -0.064212 0.051410 -0.051561 0.082127 -0.051561 12 H 0.006030 0.022112 -0.095112 0.509134 -0.063445 -0.017058 13 H 0.000604 0.001630 -0.055674 0.468737 -0.056756 0.018675 14 H 0.009450 -0.087705 0.500027 -0.030085 -0.001342 -0.000347 15 H -0.062492 0.071845 0.430183 -0.055985 0.000822 0.013252 16 C 0.645897 -1.999603 0.645897 -0.225666 0.244140 -0.225666 17 C -0.087200 0.464621 -0.243953 -0.043455 0.019887 0.021799 18 H 0.016971 -0.075518 -0.000346 -0.001527 0.000331 0.008278 19 H -0.011254 0.023243 -0.003875 0.000412 -0.000770 -0.004259 20 H 0.001900 0.034926 0.003304 0.000411 -0.000104 0.000751 21 C -0.243953 0.464621 -0.087200 0.021799 0.019887 -0.043455 22 H -0.000346 -0.075518 0.016971 0.008278 0.000331 -0.001527 23 H 0.003304 0.034926 0.001900 0.000751 -0.000104 0.000411 24 H -0.003875 0.023243 -0.011254 -0.004259 -0.000770 0.000412 25 C -0.076807 0.260191 -0.076807 0.059391 -0.086549 0.059391 26 H 0.001017 -0.025980 0.001402 -0.001919 0.001949 0.001539 27 H -0.001101 0.045142 -0.001101 0.000308 -0.000073 0.000308 28 H 0.001402 -0.025980 0.001017 0.001539 0.001949 -0.001919 29 H -0.096849 0.593562 -0.096849 -0.015489 0.022342 -0.015489 30 H 0.500027 -0.087705 0.009450 -0.000347 -0.001342 -0.030085 31 H 0.430183 0.071845 -0.062492 0.013252 0.000822 -0.055985 7 8 9 10 11 12 1 C -0.095112 -0.055674 0.007952 -0.020383 0.051410 0.006030 2 C 0.022112 0.001630 -0.015078 -0.019788 -0.064212 0.022112 3 C 0.006030 0.000604 0.007952 -0.020383 0.051410 -0.095112 4 C -0.017058 0.018675 -0.058766 0.005003 -0.051561 0.509134 5 C -0.063445 -0.056756 0.522670 0.179490 0.082127 -0.063445 6 C 0.509134 0.468737 -0.058766 0.005003 -0.051561 -0.017058 7 H 0.554149 -0.033337 -0.004754 0.005524 -0.000720 -0.003495 8 H -0.033337 0.548649 -0.005570 -0.010730 0.000699 -0.000021 9 H -0.004754 -0.005570 0.588000 -0.056193 0.006340 -0.004754 10 O 0.005524 -0.010730 -0.056193 8.112777 0.282976 0.005524 11 H -0.000720 0.000699 0.006340 0.282976 0.432190 -0.000720 12 H -0.003495 -0.000021 -0.004754 0.005524 -0.000720 0.554149 13 H -0.000021 -0.000295 -0.005570 -0.010730 0.000699 -0.033337 14 H -0.000003 0.000106 -0.000146 -0.000685 0.000124 -0.005840 15 H -0.000568 -0.000035 -0.000218 0.000642 -0.003449 0.005580 16 C -0.002322 -0.002299 0.001781 -0.000016 0.017493 -0.002322 17 C -0.001390 0.000615 -0.000102 0.000356 -0.000175 0.000519 18 H 0.000011 0.000015 0.000000 0.000001 0.000000 0.000001 19 H 0.000049 0.000012 0.000000 0.000004 -0.000001 0.000006 20 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000519 -0.000120 -0.000102 0.000356 -0.000175 -0.001390 22 H 0.000001 -0.000001 0.000000 0.000001 0.000000 0.000011 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 24 H 0.000006 0.000001 0.000000 0.000004 -0.000001 0.000049 25 C 0.001532 0.000037 -0.000079 0.001425 -0.003883 0.001532 26 H -0.000021 0.000042 -0.000001 -0.000035 -0.000023 0.000006 27 H 0.000000 -0.000001 0.000000 0.000007 -0.000014 0.000000 28 H 0.000006 0.000000 -0.000001 -0.000035 -0.000023 -0.000021 29 H -0.001295 0.000111 -0.000277 -0.000630 -0.000007 -0.001295 30 H -0.005840 -0.004725 -0.000146 -0.000685 0.000124 -0.000003 31 H 0.005580 -0.005008 -0.000218 0.000642 -0.003449 -0.000568 13 14 15 16 17 18 1 C 0.000604 0.009450 -0.062492 0.645897 -0.087200 0.016971 2 C 0.001630 -0.087705 0.071845 -1.999603 0.464621 -0.075518 3 C -0.055674 0.500027 0.430183 0.645897 -0.243953 -0.000346 4 C 0.468737 -0.030085 -0.055985 -0.225666 -0.043455 -0.001527 5 C -0.056756 -0.001342 0.000822 0.244140 0.019887 0.000331 6 C 0.018675 -0.000347 0.013252 -0.225666 0.021799 0.008278 7 H -0.000021 -0.000003 -0.000568 -0.002322 -0.001390 0.000011 8 H -0.000295 0.000106 -0.000035 -0.002299 0.000615 0.000015 9 H -0.005570 -0.000146 -0.000218 0.001781 -0.000102 0.000000 10 O -0.010730 -0.000685 0.000642 -0.000016 0.000356 0.000001 11 H 0.000699 0.000124 -0.003449 0.017493 -0.000175 0.000000 12 H -0.033337 -0.005840 0.005580 -0.002322 0.000519 0.000001 13 H 0.548649 -0.004725 -0.005008 -0.002299 -0.000120 -0.000001 14 H -0.004725 0.557474 -0.036759 -0.004877 -0.004486 0.000032 15 H -0.005008 -0.036759 0.559375 -0.037748 0.002156 0.000042 16 C -0.002299 -0.004877 -0.037748 7.551577 -0.664110 0.039249 17 C -0.000120 -0.004486 0.002156 -0.664110 6.329736 0.398213 18 H -0.000001 0.000032 0.000042 0.039249 0.398213 0.546409 19 H 0.000001 0.000064 0.000017 -0.027001 0.402514 -0.030115 20 H 0.000000 -0.000016 -0.000004 -0.047608 0.438246 -0.028358 21 C 0.000615 -0.000582 -0.001716 -0.664110 -0.088442 0.017231 22 H 0.000015 -0.004287 -0.000141 0.039249 0.017231 -0.000286 23 H -0.000001 0.000321 -0.000068 -0.047608 -0.018834 0.000056 24 H 0.000012 -0.000088 0.000059 -0.027001 -0.008259 -0.000162 25 C 0.000037 0.001094 0.011303 -0.243923 -0.245523 -0.010423 26 H 0.000000 0.000030 0.000079 0.004125 0.010488 0.001576 27 H -0.000001 -0.000065 -0.000039 -0.057528 -0.021045 0.000435 28 H 0.000042 -0.000154 -0.004039 0.004125 0.016354 -0.000012 29 H 0.000111 -0.003733 0.004455 -0.033018 -0.008012 0.000244 30 H 0.000106 -0.000217 -0.000061 -0.004877 -0.000582 -0.004287 31 H -0.000035 -0.000061 -0.002478 -0.037748 -0.001716 -0.000141 19 20 21 22 23 24 1 C -0.011254 0.001900 -0.243953 -0.000346 0.003304 -0.003875 2 C 0.023243 0.034926 0.464621 -0.075518 0.034926 0.023243 3 C -0.003875 0.003304 -0.087200 0.016971 0.001900 -0.011254 4 C 0.000412 0.000411 0.021799 0.008278 0.000751 -0.004259 5 C -0.000770 -0.000104 0.019887 0.000331 -0.000104 -0.000770 6 C -0.004259 0.000751 -0.043455 -0.001527 0.000411 0.000412 7 H 0.000049 -0.000004 0.000519 0.000001 0.000000 0.000006 8 H 0.000012 -0.000001 -0.000120 -0.000001 0.000000 0.000001 9 H 0.000000 0.000000 -0.000102 0.000000 0.000000 0.000000 10 O 0.000004 0.000000 0.000356 0.000001 0.000000 0.000004 11 H -0.000001 0.000000 -0.000175 0.000000 0.000000 -0.000001 12 H 0.000006 0.000000 -0.001390 0.000011 -0.000004 0.000049 13 H 0.000001 0.000000 0.000615 0.000015 -0.000001 0.000012 14 H 0.000064 -0.000016 -0.000582 -0.004287 0.000321 -0.000088 15 H 0.000017 -0.000004 -0.001716 -0.000141 -0.000068 0.000059 16 C -0.027001 -0.047608 -0.664110 0.039249 -0.047608 -0.027001 17 C 0.402514 0.438246 -0.088442 0.017231 -0.018834 -0.008259 18 H -0.030115 -0.028358 0.017231 -0.000286 0.000056 -0.000162 19 H 0.535072 -0.027204 -0.008259 -0.000162 0.000287 0.001001 20 H -0.027204 0.538384 -0.018834 0.000056 0.001143 0.000287 21 C -0.008259 -0.018834 6.329736 0.398213 0.438246 0.402514 22 H -0.000162 0.000056 0.398213 0.546409 -0.028358 -0.030115 23 H 0.000287 0.001143 0.438246 -0.028358 0.538384 -0.027204 24 H 0.001001 0.000287 0.402514 -0.030115 -0.027204 0.535072 25 C 0.024971 -0.022557 -0.245523 -0.010423 -0.022557 0.024971 26 H -0.000201 0.000493 0.016354 -0.000012 -0.000063 -0.000306 27 H -0.000127 0.001467 -0.021045 0.000435 0.001467 -0.000127 28 H -0.000306 -0.000063 0.010488 0.001576 0.000493 -0.000201 29 H 0.001023 -0.000099 -0.008012 0.000244 -0.000099 0.001023 30 H -0.000088 0.000321 -0.004486 0.000032 -0.000016 0.000064 31 H 0.000059 -0.000068 0.002156 0.000042 -0.000004 0.000017 25 26 27 28 29 30 1 C -0.076807 0.001017 -0.001101 0.001402 -0.096849 0.500027 2 C 0.260191 -0.025980 0.045142 -0.025980 0.593562 -0.087705 3 C -0.076807 0.001402 -0.001101 0.001017 -0.096849 0.009450 4 C 0.059391 -0.001919 0.000308 0.001539 -0.015489 -0.000347 5 C -0.086549 0.001949 -0.000073 0.001949 0.022342 -0.001342 6 C 0.059391 0.001539 0.000308 -0.001919 -0.015489 -0.030085 7 H 0.001532 -0.000021 0.000000 0.000006 -0.001295 -0.005840 8 H 0.000037 0.000042 -0.000001 0.000000 0.000111 -0.004725 9 H -0.000079 -0.000001 0.000000 -0.000001 -0.000277 -0.000146 10 O 0.001425 -0.000035 0.000007 -0.000035 -0.000630 -0.000685 11 H -0.003883 -0.000023 -0.000014 -0.000023 -0.000007 0.000124 12 H 0.001532 0.000006 0.000000 -0.000021 -0.001295 -0.000003 13 H 0.000037 0.000000 -0.000001 0.000042 0.000111 0.000106 14 H 0.001094 0.000030 -0.000065 -0.000154 -0.003733 -0.000217 15 H 0.011303 0.000079 -0.000039 -0.004039 0.004455 -0.000061 16 C -0.243923 0.004125 -0.057528 0.004125 -0.033018 -0.004877 17 C -0.245523 0.010488 -0.021045 0.016354 -0.008012 -0.000582 18 H -0.010423 0.001576 0.000435 -0.000012 0.000244 -0.004287 19 H 0.024971 -0.000201 -0.000127 -0.000306 0.001023 -0.000088 20 H -0.022557 0.000493 0.001467 -0.000063 -0.000099 0.000321 21 C -0.245523 0.016354 -0.021045 0.010488 -0.008012 -0.004486 22 H -0.010423 -0.000012 0.000435 0.001576 0.000244 0.000032 23 H -0.022557 -0.000063 0.001467 0.000493 -0.000099 -0.000016 24 H 0.024971 -0.000306 -0.000127 -0.000201 0.001023 0.000064 25 C 6.010120 0.385287 0.451363 0.385287 0.013494 0.001094 26 H 0.385287 0.543562 -0.027481 -0.031270 -0.000197 -0.000154 27 H 0.451363 -0.027481 0.529785 -0.027481 -0.000185 -0.000065 28 H 0.385287 -0.031270 -0.027481 0.543562 -0.000197 0.000030 29 H 0.013494 -0.000197 -0.000185 -0.000197 0.568397 -0.003733 30 H 0.001094 -0.000154 -0.000065 0.000030 -0.003733 0.557474 31 H 0.011303 -0.004039 -0.000039 0.000079 0.004455 -0.036759 31 1 C 0.430183 2 C 0.071845 3 C -0.062492 4 C 0.013252 5 C 0.000822 6 C -0.055985 7 H 0.005580 8 H -0.005008 9 H -0.000218 10 O 0.000642 11 H -0.003449 12 H -0.000568 13 H -0.000035 14 H -0.000061 15 H -0.002478 16 C -0.037748 17 C -0.001716 18 H -0.000141 19 H 0.000059 20 H -0.000068 21 C 0.002156 22 H 0.000042 23 H -0.000004 24 H 0.000017 25 C 0.011303 26 H -0.004039 27 H -0.000039 28 H 0.000079 29 H 0.004455 30 H -0.036759 31 H 0.559375 Mulliken charges: 1 1 C -0.342058 2 C 0.381833 3 C -0.342058 4 C -0.662385 5 C 0.455277 6 C -0.662385 7 H 0.124733 8 H 0.134643 9 H 0.076045 10 O -0.459440 11 H 0.254379 12 H 0.124733 13 H 0.134643 14 H 0.117482 15 H 0.111000 16 C 1.163815 17 C -0.685336 18 H 0.122081 19 H 0.124886 20 H 0.123230 21 C -0.685336 22 H 0.122081 23 H 0.123230 24 H 0.124886 25 C -0.658768 26 H 0.123752 27 H 0.126802 28 H 0.123752 29 H 0.076001 30 H 0.117482 31 H 0.111000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113576 2 C 0.457834 3 C -0.113576 4 C -0.403009 5 C 0.531321 6 C -0.403009 10 O -0.205061 16 C 1.163815 17 C -0.315139 21 C -0.315139 25 C -0.284462 Electronic spatial extent (au): = 2089.5296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0158 Y= 1.8739 Z= 0.0000 Tot= 2.1315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2623 YY= -81.8268 ZZ= -72.5606 XY= -5.4743 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2876 YY= -6.2769 ZZ= 2.9893 XY= -5.4743 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0976 YYY= 20.7896 ZZZ= 0.0000 XYY= 19.2476 XXY= -2.0241 XXZ= 0.0000 XZZ= -2.5848 YZZ= -6.5612 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.9966 YYYY= -1988.1114 ZZZZ= -560.0563 XXXY= -5.6907 XXXZ= 0.0000 YYYX= -99.7304 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -411.6737 XXZZ= -162.0770 YYZZ= -420.9135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.6600 N-N= 6.996725765711D+02 E-N=-2.484717922725D+03 KE= 4.650158305872D+02 Symmetry A' KE= 3.360441388832D+02 Symmetry A" KE= 1.289716917040D+02 1\1\GINC-COMPUTE-0-2\FOpt\RMP2-FC\6-311+G(2d,p)\C10H20O1\ZDANOVSKAIA\2 0-Apr-2017\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\4. cis- 4-tBu-cyclohexanol\\0,1\C,-0.0150354761,0.0065277031,0.0185325941\C,-0 .00655473,0.0081503055,1.5522397137\C,1.4482200698,0.0065277007,2.0379 965807\C,2.2287540035,-1.1845832954,1.4775606413\C,2.1987845098,-1.221 0147343,-0.0456966187\C,0.7606327838,-1.1845832929,-0.5486185448\H,0.2 619703636,-2.1127078183,-0.2439088497\H,0.7642837205,-1.1575279428,-1. 642052124\H,2.6890971041,-2.1307876066,-0.4009654573\O,2.9831966161,-0 .163370966,-0.6140629624\H,2.5990759735,0.6777011294,-0.335738285\H,1. 7838849094,-2.1127078208,1.8565114252\H,3.2689343016,-1.1575279471,1.8 146589486\H,1.4948696223,-0.0236268392,3.1288891918\H,1.9372320058,0.9 427423825,1.739449241\C,-0.8832185898,1.118356984,2.1874494852\C,-2.33 20095714,0.9681496666,1.7093587906\H,-2.4394554279,1.1894228364,0.6455 147087\H,-2.6986870904,-0.0484351948,1.8867613941\H,-2.9809141211,1.65 95046111,2.2550807855\C,-0.8801589222,0.9681496642,3.7130826843\H,0.09 73008432,1.1894228321,4.1465353928\H,-1.6008470426,1.6595046088,4.1597 349466\H,-1.1629446934,-0.0484351973,4.0062657227\C,-0.3903787972,2.52 38057997,1.8303495017\H,-0.4129676578,2.699770869,0.7516619831\H,-1.03 63723634,3.2731021789,2.2984210674\H,0.6276161398,2.6997708673,2.18778 94662\H,-0.452569969,-0.9473567858,1.8754117405\H,-1.0371342972,-0.023 6268349,-0.3655726907\H,0.4209719952,0.942742385,-0.3531671132\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-465.3214775\MP2=-467.127482\RMSD=3.7 98e-09\RMSF=1.034e-05\Dipole=-0.6413851,0.0160809,0.4647324\PG=CS [SG( C4H4O1),X(C6H16)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 14 hours 27 minutes 42.4 seconds. File lengths (MBytes): RWF= 20284 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 20 22:16:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" ------------------------- 4. cis-4-tBu-cyclohexanol ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0150354761,0.0065277031,0.0185325941 C,0,-0.00655473,0.0081503055,1.5522397137 C,0,1.4482200698,0.0065277007,2.0379965807 C,0,2.2287540035,-1.1845832954,1.4775606413 C,0,2.1987845098,-1.2210147343,-0.0456966187 C,0,0.7606327838,-1.1845832929,-0.5486185448 H,0,0.2619703636,-2.1127078183,-0.2439088497 H,0,0.7642837205,-1.1575279428,-1.642052124 H,0,2.6890971041,-2.1307876066,-0.4009654573 O,0,2.9831966161,-0.163370966,-0.6140629624 H,0,2.5990759735,0.6777011294,-0.335738285 H,0,1.7838849094,-2.1127078208,1.8565114252 H,0,3.2689343016,-1.1575279471,1.8146589486 H,0,1.4948696223,-0.0236268392,3.1288891918 H,0,1.9372320058,0.9427423825,1.739449241 C,0,-0.8832185898,1.118356984,2.1874494852 C,0,-2.3320095714,0.9681496666,1.7093587906 H,0,-2.4394554279,1.1894228364,0.6455147087 H,0,-2.6986870904,-0.0484351948,1.8867613941 H,0,-2.9809141211,1.6595046111,2.2550807855 C,0,-0.8801589222,0.9681496642,3.7130826843 H,0,0.0973008432,1.1894228321,4.1465353928 H,0,-1.6008470426,1.6595046088,4.1597349466 H,0,-1.1629446934,-0.0484351973,4.0062657227 C,0,-0.3903787972,2.5238057997,1.8303495017 H,0,-0.4129676578,2.699770869,0.7516619831 H,0,-1.0363723634,3.2731021789,2.2984210674 H,0,0.6276161398,2.6997708673,2.1877894662 H,0,-0.452569969,-0.9473567858,1.8754117405 H,0,-1.0371342972,-0.0236268349,-0.3655726907 H,0,0.4209719952,0.942742385,-0.3531671132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5304 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0976 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5337 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.1029 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5304 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.524 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.524 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0928 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.4342 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9656 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.533 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.533 calculate D2E/DX2 analytically ! ! R22 R(16,25) 1.5316 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0919 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0952 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.094 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0919 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.094 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0952 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0932 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0945 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.6299 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 110.9065 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.6053 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 108.812 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 109.6959 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.0314 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7812 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 114.0328 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 106.8499 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 114.0328 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 106.8499 calculate D2E/DX2 analytically ! ! A12 A(16,2,29) 105.7604 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6299 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.9065 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.6053 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 108.812 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.6959 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.0314 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.0 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 108.9792 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.666 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.4901 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.1076 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.4687 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.3548 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.6339 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 111.575 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.6339 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 111.575 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 103.8684 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.0 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 108.9792 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.666 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.4901 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.1076 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.4687 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 108.0913 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.6567 calculate D2E/DX2 analytically ! ! A39 A(2,16,21) 109.6567 calculate D2E/DX2 analytically ! ! A40 A(2,16,25) 112.3067 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 107.6167 calculate D2E/DX2 analytically ! ! A42 A(17,16,25) 108.7421 calculate D2E/DX2 analytically ! ! A43 A(21,16,25) 108.7421 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 112.1472 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 110.9073 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 110.0641 calculate D2E/DX2 analytically ! ! A47 A(18,17,19) 108.2393 calculate D2E/DX2 analytically ! ! A48 A(18,17,20) 107.4321 calculate D2E/DX2 analytically ! ! A49 A(19,17,20) 107.891 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 112.1472 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 110.0641 calculate D2E/DX2 analytically ! ! A52 A(16,21,24) 110.9073 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 107.4321 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 108.2393 calculate D2E/DX2 analytically ! ! A55 A(23,21,24) 107.891 calculate D2E/DX2 analytically ! ! A56 A(16,25,26) 111.7854 calculate D2E/DX2 analytically ! ! A57 A(16,25,27) 109.7917 calculate D2E/DX2 analytically ! ! A58 A(16,25,28) 111.7854 calculate D2E/DX2 analytically ! ! A59 A(26,25,27) 107.4339 calculate D2E/DX2 analytically ! ! A60 A(26,25,28) 108.4194 calculate D2E/DX2 analytically ! ! A61 A(27,25,28) 107.4339 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 56.7241 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -174.7674 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,29) -58.2935 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 178.2451 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,16) -53.2464 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,29) 63.2275 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -65.0188 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,16) 63.4897 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,29) 179.9636 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -56.694 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 63.3499 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -178.6809 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -179.42 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) -59.376 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 58.5931 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 64.9966 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -174.9595 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) -56.9903 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -56.7241 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -178.2451 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 65.0188 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) 174.7674 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 53.2464 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) -63.4897 calculate D2E/DX2 analytically ! ! D25 D(29,2,3,4) 58.2935 calculate D2E/DX2 analytically ! ! D26 D(29,2,3,14) -63.2275 calculate D2E/DX2 analytically ! ! D27 D(29,2,3,15) -179.9636 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) 58.1251 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,21) 176.0852 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,25) -62.8948 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,17) -176.0852 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,21) -58.1251 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,25) 62.8948 calculate D2E/DX2 analytically ! ! D34 D(29,2,16,17) -58.98 calculate D2E/DX2 analytically ! ! D35 D(29,2,16,21) 58.98 calculate D2E/DX2 analytically ! ! D36 D(29,2,16,25) -180.0 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 56.694 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) -63.3499 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) 178.6809 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 179.42 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) 59.376 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -58.5931 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -64.9966 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) 174.9595 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 56.9903 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -54.1301 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -174.9849 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 70.5128 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) 66.199 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) -54.6558 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,10) -169.1581 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) -177.0043 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 62.1409 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,10) -52.3613 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) 54.1301 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -66.199 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 177.0043 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 174.9849 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) 54.6558 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -62.1409 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -70.5128 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 169.1581 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) 52.3613 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) -61.9788 calculate D2E/DX2 analytically ! ! D65 D(6,5,10,11) 61.9788 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D67 D(2,16,17,18) -68.1096 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,19) 53.0364 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 172.3528 calculate D2E/DX2 analytically ! ! D70 D(21,16,17,18) 172.668 calculate D2E/DX2 analytically ! ! D71 D(21,16,17,19) -66.1861 calculate D2E/DX2 analytically ! ! D72 D(21,16,17,20) 53.1303 calculate D2E/DX2 analytically ! ! D73 D(25,16,17,18) 55.0395 calculate D2E/DX2 analytically ! ! D74 D(25,16,17,19) 176.1854 calculate D2E/DX2 analytically ! ! D75 D(25,16,17,20) -64.4982 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 68.1096 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) -172.3528 calculate D2E/DX2 analytically ! ! D78 D(2,16,21,24) -53.0364 calculate D2E/DX2 analytically ! ! D79 D(17,16,21,22) -172.668 calculate D2E/DX2 analytically ! ! D80 D(17,16,21,23) -53.1303 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,24) 66.1861 calculate D2E/DX2 analytically ! ! D82 D(25,16,21,22) -55.0395 calculate D2E/DX2 analytically ! ! D83 D(25,16,21,23) 64.4982 calculate D2E/DX2 analytically ! ! D84 D(25,16,21,24) -176.1854 calculate D2E/DX2 analytically ! ! D85 D(2,16,25,26) 60.874 calculate D2E/DX2 analytically ! ! D86 D(2,16,25,27) -180.0 calculate D2E/DX2 analytically ! ! D87 D(2,16,25,28) -60.874 calculate D2E/DX2 analytically ! ! D88 D(17,16,25,26) -60.6702 calculate D2E/DX2 analytically ! ! D89 D(17,16,25,27) 58.4558 calculate D2E/DX2 analytically ! ! D90 D(17,16,25,28) 177.5818 calculate D2E/DX2 analytically ! ! D91 D(21,16,25,26) -177.5818 calculate D2E/DX2 analytically ! ! D92 D(21,16,25,27) -58.4558 calculate D2E/DX2 analytically ! ! D93 D(21,16,25,28) 60.6702 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 -0.015035 0.006528 0.018533 2 6 0 -0.006555 0.008150 1.552240 3 6 0 1.448220 0.006528 2.037997 4 6 0 2.228754 -1.184583 1.477561 5 6 0 2.198785 -1.221015 -0.045697 6 6 0 0.760633 -1.184583 -0.548619 7 1 0 0.261970 -2.112708 -0.243909 8 1 0 0.764284 -1.157528 -1.642052 9 1 0 2.689097 -2.130788 -0.400965 10 8 0 2.983197 -0.163371 -0.614063 11 1 0 2.599076 0.677701 -0.335738 12 1 0 1.783885 -2.112708 1.856511 13 1 0 3.268934 -1.157528 1.814659 14 1 0 1.494870 -0.023627 3.128889 15 1 0 1.937232 0.942742 1.739449 16 6 0 -0.883219 1.118357 2.187449 17 6 0 -2.332010 0.968150 1.709359 18 1 0 -2.439455 1.189423 0.645515 19 1 0 -2.698687 -0.048435 1.886761 20 1 0 -2.980914 1.659505 2.255081 21 6 0 -0.880159 0.968150 3.713083 22 1 0 0.097301 1.189423 4.146535 23 1 0 -1.600847 1.659505 4.159735 24 1 0 -1.162945 -0.048435 4.006266 25 6 0 -0.390379 2.523806 1.830350 26 1 0 -0.412968 2.699771 0.751662 27 1 0 -1.036372 3.273102 2.298421 28 1 0 0.627616 2.699771 2.187789 29 1 0 -0.452570 -0.947357 1.875412 30 1 0 -1.037134 -0.023627 -0.365573 31 1 0 0.420972 0.942742 -0.353167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.493863 1.533731 0.000000 4 C 2.929522 2.534718 1.530381 0.000000 5 C 2.532190 2.987937 2.532190 1.523988 0.000000 6 C 1.530381 2.534718 2.929522 2.502155 1.523988 7 H 2.153315 2.792185 3.332483 2.773646 2.141414 8 H 2.172534 3.486617 3.919892 3.446359 2.147132 9 H 3.472237 3.956843 3.472237 2.153156 1.092844 10 O 3.068947 3.696065 3.068947 2.446824 1.434208 11 H 2.722051 3.286650 2.722051 2.625508 1.962009 12 H 3.332483 2.792185 2.153315 1.096780 2.141414 13 H 3.919892 3.486617 2.172534 1.093774 2.147132 14 H 3.457606 2.177409 1.092306 2.147858 3.465145 15 H 2.765755 2.164906 1.097616 2.163119 2.817268 16 C 2.587297 1.550674 2.587297 3.935969 4.467476 17 C 3.025224 2.520719 3.914442 5.048619 5.329236 18 H 2.769505 2.852466 4.295610 5.302866 5.272689 19 H 3.270365 2.713426 4.150028 5.073259 5.393938 20 H 4.065823 3.473870 4.732514 5.986152 6.357692 21 C 3.914442 2.520719 3.025224 4.392853 5.329236 22 H 4.295610 2.852466 2.769505 4.159618 5.272689 23 H 4.732514 3.473870 4.065823 5.472544 6.357692 24 H 4.150028 2.713426 3.270365 4.380502 5.393938 25 C 3.124140 2.559920 3.124140 4.553731 4.924124 26 H 2.819466 2.837414 3.517419 4.753297 4.778032 27 H 4.112363 3.503887 4.112363 5.586217 6.013170 28 H 3.517419 2.837414 2.819466 4.261018 4.778032 29 H 2.132916 1.102889 2.132916 2.721040 3.285609 30 H 1.092306 2.177409 3.457606 3.925683 3.465145 31 H 1.097616 2.164906 2.765755 3.338436 2.817268 6 7 8 9 10 6 C 0.000000 7 H 1.096780 0.000000 8 H 1.093774 1.766208 0.000000 9 H 2.153156 2.432270 2.488461 0.000000 10 O 2.446824 3.367789 2.639827 2.000658 0.000000 11 H 2.625508 3.641000 2.905337 2.810688 0.965617 12 H 2.773646 2.593837 3.767214 2.432270 3.367789 13 H 3.446359 3.767214 4.268738 2.488461 2.639827 14 H 3.925683 4.154524 4.957960 4.280909 4.030426 15 H 3.338436 4.009487 4.149879 3.820113 2.802954 16 C 3.935969 4.202706 4.749631 5.478893 4.943730 17 C 4.392853 4.476122 5.033636 6.266450 5.910164 18 H 4.159618 4.358078 4.583130 6.198465 5.729026 19 H 4.380502 4.191237 5.067029 6.212737 6.208956 20 H 5.472544 5.566941 6.095066 7.319148 6.864800 21 C 5.048619 5.143338 5.991675 6.266450 5.910164 22 H 5.302866 5.496106 6.281782 6.198465 5.729026 23 H 5.986152 6.090300 6.869516 7.319148 6.864800 24 H 5.073259 4.935138 6.070238 6.212737 6.208956 25 C 4.553731 5.121071 5.190668 6.010589 4.957528 26 H 4.261018 4.960509 4.689834 5.855395 4.647227 27 H 5.586217 6.095579 6.196787 7.097030 6.037288 28 H 4.753297 5.404332 5.437382 5.855395 4.647227 29 H 2.721040 2.521930 3.727929 4.056165 4.314697 30 H 2.147858 2.463074 2.481983 4.280909 4.030426 31 H 2.163119 3.061535 2.488016 3.820113 2.802954 11 12 13 14 15 11 H 0.000000 12 H 3.641000 0.000000 13 H 2.905337 1.766208 0.000000 14 H 3.703347 2.463074 2.481983 0.000000 15 H 2.194240 3.061535 2.488016 1.749313 0.000000 16 C 4.322850 4.202706 4.749631 2.801025 2.861204 17 C 5.346250 5.143338 5.991675 4.200439 4.269423 18 H 5.158635 5.496106 6.281782 4.808072 4.518068 19 H 5.790775 4.935138 6.070238 4.373719 4.742982 20 H 6.229974 6.090300 6.869516 4.860979 4.996777 21 C 5.346250 4.476122 5.033636 2.639254 3.439995 22 H 5.158635 4.358078 4.583130 2.111940 3.039780 23 H 6.229974 5.566941 6.095066 3.671381 4.346209 24 H 5.790775 4.191237 5.067029 2.798997 3.966357 25 C 4.127575 5.121071 5.190668 3.424877 2.815279 26 H 3.787296 5.404332 5.437382 4.087536 3.096177 27 H 5.185691 6.095579 6.196787 4.238548 3.819077 28 H 3.787296 4.960509 4.689834 3.009102 2.236795 29 H 4.103966 2.521930 3.727929 2.493392 3.049937 30 H 3.703347 4.154524 4.957960 4.315357 3.769860 31 H 2.194240 4.009487 4.149879 3.769860 2.584200 16 17 18 19 20 16 C 0.000000 17 C 1.533013 0.000000 18 H 2.191914 1.091911 0.000000 19 H 2.178932 1.095157 1.772057 0.000000 20 H 2.167427 1.094012 1.762061 1.769850 0.000000 21 C 1.533013 2.474425 3.448237 2.770548 2.648946 22 H 2.191914 3.448237 4.323457 3.802160 3.643348 23 H 2.167427 2.648946 3.643348 3.047740 2.352083 24 H 2.178932 2.770548 3.802160 2.617404 3.047740 25 C 1.531567 2.490910 2.717191 3.456572 2.763745 26 H 2.187119 2.756523 2.529639 3.750413 3.152264 27 H 2.163030 2.708962 3.007069 3.737026 2.527215 28 H 2.187119 3.462195 3.750559 4.325222 3.756085 29 H 2.133073 2.688686 3.166416 2.419345 3.651356 30 H 2.801025 2.639254 2.111940 2.798997 3.671381 31 H 2.861204 3.439995 3.039780 3.966357 4.346209 21 22 23 24 25 21 C 0.000000 22 H 1.091911 0.000000 23 H 1.094012 1.762061 0.000000 24 H 1.095157 1.772057 1.769850 0.000000 25 C 2.490910 2.717191 2.763745 3.456572 0.000000 26 H 3.462195 3.750559 3.756085 4.325222 1.093179 27 H 2.708962 3.007069 2.527215 3.737026 1.094460 28 H 2.756523 2.529639 3.152264 3.750413 1.093179 29 H 2.688686 3.166416 3.651356 2.419345 3.472012 30 H 4.200439 4.808072 4.860979 4.373719 3.424877 31 H 4.269423 4.518068 4.996777 4.742982 2.815279 26 27 28 29 30 26 H 0.000000 27 H 1.763464 0.000000 28 H 1.773493 1.763464 0.000000 29 H 3.816533 4.281593 3.816533 0.000000 30 H 3.009102 4.238548 4.087536 2.493392 0.000000 31 H 2.236795 3.819077 3.096177 3.049937 1.749313 31 31 H 0.000000 Stoichiometry C10H20O Framework group CS[SG(C4H4O),X(C6H16)] Deg. of freedom 48 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004736 -0.393813 1.246931 2 6 0 0.440953 0.385423 0.000000 3 6 0 0.004736 -0.393813 -1.246931 4 6 0 0.572128 -1.815121 -1.251078 5 6 0 0.177786 -2.590902 0.000000 6 6 0 0.572128 -1.815121 1.251078 7 1 0 1.666668 -1.762116 1.296918 8 1 0 0.232693 -2.363685 2.134369 9 1 0 0.674101 -3.564545 0.000000 10 8 0 -1.218861 -2.916988 0.000000 11 1 0 -1.719555 -2.091324 0.000000 12 1 0 1.666668 -1.762116 -1.296918 13 1 0 0.232693 -2.363685 -2.134369 14 1 0 0.326181 0.116427 -2.157679 15 1 0 -1.091254 -0.432890 -1.292100 16 6 0 0.003733 1.873182 0.000000 17 6 0 0.572128 2.577710 1.237213 18 1 0 0.115990 2.217878 2.161728 19 1 0 1.654796 2.429088 1.308702 20 1 0 0.383903 3.653671 1.176041 21 6 0 0.572128 2.577710 -1.237213 22 1 0 0.115990 2.217878 -2.161728 23 1 0 0.383903 3.653671 -1.176041 24 1 0 1.654796 2.429088 -1.308702 25 6 0 -1.519640 2.031407 0.000000 26 1 0 -1.974225 1.581881 0.886746 27 1 0 -1.781854 3.093992 0.000000 28 1 0 -1.974225 1.581881 -0.886746 29 1 0 1.543778 0.397290 0.000000 30 1 0 0.326181 0.116427 2.157679 31 1 0 -1.091254 -0.432890 1.292100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878075 0.6724927 0.6273100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A' symmetry. There are 179 symmetry adapted cartesian basis functions of A" symmetry. There are 244 symmetry adapted basis functions of A' symmetry. There are 173 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 699.6725765711 Hartrees. NAtoms= 31 NActive= 31 NUniq= 20 SFac= 2.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.91D-06 NBF= 244 173 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 244 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/109535/Gau-20052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") 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') 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(RHF) = -465.321477474 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0007 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 11 NFV= 0 NROrb= 406 NOA= 33 NOB= 33 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.11954515D+03 Disk-based method using ON**2 memory for 33 occupieds at a time. Permanent disk used for amplitudes= 334985332 words. Estimated scratch disk usage= 2891022225 words. Actual scratch disk usage= 2696203153 words. GetIJB would need an additional 306639595 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 5 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7370457789D-01 E2= -0.2194117611D+00 alpha-beta T2 = 0.4290446264D+00 E2= -0.1367180992D+01 beta-beta T2 = 0.7370457789D-01 E2= -0.2194117611D+00 ANorm= 0.1255569107D+01 E2 = -0.1806004515D+01 EUMP2 = -0.46712748198841D+03 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= 96. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 3.00D+01 9.65D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 1.44D+00 1.09D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 2.43D-02 1.21D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 2.41D-04 1.37D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 1.93D-06 1.06D-04. 93 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 1.19D-08 9.02D-06. 92 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 6.95D-11 7.20D-07. 18 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 3.31D-13 5.85D-08. 3 vectors produced by pass 8 Test12= 1.71D-14 1.04D-09 XBig12= 1.76D-15 4.22D-09. 3 vectors produced by pass 9 Test12= 1.71D-14 1.04D-09 XBig12= 1.02D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 674 with 96 vectors. 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. MDV= 268435456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 538707488 In DefCFB: NBatch= 1 ICI= 44 ICA=373 LFMax= 27 Large arrays: LIAPS= 12017719824 LIARS= 1462588204 words. Semi-Direct transformation. ModeAB= 4 MOrb= 44 LenV= 264339404 LASXX= 1489590751 LTotXX= 1489590751 LenRXX= 2989979377 LTotAB= 1500388626 MaxLAS= 951582324 LenRXY= 0 NonZer= 4479570128 LenScr= 8994279936 LnRSAI= 951582324 LnScr1= 1432974336 LExtra= 0 Total= 14368815973 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 44. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7370457789D-01 E2= -0.2194117611D+00 alpha-beta T2 = 0.4290446264D+00 E2= -0.1367180992D+01 beta-beta T2 = 0.7370457789D-01 E2= -0.2194117611D+00 ANorm= 0.1775642859D+01 E2 = -0.1806004515D+01 EUMP2 = -0.46712748198841D+03 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=2.99D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.88D-04 Max=8.46D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.66D-04 Max=2.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=4.94D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.84D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.67D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.77D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.91D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.94D-09 Max=8.56D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.21D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.98D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. 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. Would need an additional 9101949971 words for in-memory AO integral storage. DD1Dir will call FoFJK 20 times, MxPair= 100 NAB= 990 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 100 IRICut= 125 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 100 NMatS0= 0 NMatT0= 50 NMatD0= 100 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 4.72% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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 -- -20.54852 -11.27065 -11.23321 -11.22460 -11.21920 Alpha occ. eigenvalues -- -11.21916 -11.21637 -11.21636 -11.21185 -11.21075 Alpha occ. eigenvalues -- -11.21073 -1.35190 -1.13688 -1.08134 -1.01115 Alpha occ. eigenvalues -- -0.98561 -0.93412 -0.93171 -0.84689 -0.83818 Alpha occ. eigenvalues -- -0.76606 -0.72696 -0.68930 -0.64230 -0.62225 Alpha occ. eigenvalues -- -0.62184 -0.60156 -0.60011 -0.59088 -0.56915 Alpha occ. eigenvalues -- -0.55976 -0.53756 -0.53166 -0.52356 -0.50767 Alpha occ. eigenvalues -- -0.50470 -0.49332 -0.48306 -0.47987 -0.47227 Alpha occ. eigenvalues -- -0.44637 -0.44376 -0.41895 -0.41092 Alpha virt. eigenvalues -- 0.05989 0.07166 0.07299 0.07544 0.08910 Alpha virt. eigenvalues -- 0.09320 0.09551 0.10255 0.10532 0.11999 Alpha virt. eigenvalues -- 0.12280 0.12961 0.13156 0.13322 0.14012 Alpha virt. eigenvalues -- 0.14673 0.15999 0.16499 0.16613 0.17632 Alpha virt. eigenvalues -- 0.17648 0.18272 0.18567 0.20658 0.20735 Alpha virt. eigenvalues -- 0.21321 0.22330 0.22762 0.23169 0.23861 Alpha virt. eigenvalues -- 0.24694 0.24910 0.25756 0.25945 0.26439 Alpha virt. eigenvalues -- 0.28394 0.28481 0.29960 0.30951 0.31146 Alpha virt. eigenvalues -- 0.31577 0.32463 0.33005 0.33519 0.34474 Alpha virt. eigenvalues -- 0.34718 0.35159 0.35674 0.35989 0.36023 Alpha virt. eigenvalues -- 0.37636 0.37690 0.38509 0.38955 0.39795 Alpha virt. eigenvalues -- 0.39827 0.40369 0.41068 0.41432 0.42089 Alpha virt. eigenvalues -- 0.42136 0.43631 0.44085 0.44269 0.44807 Alpha virt. eigenvalues -- 0.45235 0.46668 0.46782 0.47525 0.49172 Alpha virt. eigenvalues -- 0.50080 0.50241 0.51132 0.52835 0.56171 Alpha virt. eigenvalues -- 0.56678 0.57891 0.58096 0.59299 0.61196 Alpha virt. eigenvalues -- 0.61906 0.63368 0.65254 0.66164 0.67053 Alpha virt. eigenvalues -- 0.67317 0.68293 0.70898 0.71372 0.72529 Alpha virt. eigenvalues -- 0.72542 0.73724 0.75332 0.77258 0.77699 Alpha virt. eigenvalues -- 0.77854 0.80705 0.81075 0.81824 0.82930 Alpha virt. eigenvalues -- 0.83640 0.84381 0.84961 0.85225 0.85268 Alpha virt. eigenvalues -- 0.86181 0.86412 0.86737 0.87390 0.88300 Alpha virt. eigenvalues -- 0.89193 0.89787 0.90728 0.91385 0.92960 Alpha virt. eigenvalues -- 0.94857 0.94865 0.96136 0.96145 0.97087 Alpha virt. eigenvalues -- 0.97820 0.98233 0.98997 0.99353 1.00828 Alpha virt. eigenvalues -- 1.01167 1.02665 1.04238 1.06272 1.08387 Alpha virt. eigenvalues -- 1.08705 1.09742 1.11798 1.12216 1.13961 Alpha virt. eigenvalues -- 1.15825 1.15915 1.21567 1.21832 1.23608 Alpha virt. eigenvalues -- 1.24622 1.27267 1.27903 1.27910 1.30054 Alpha virt. eigenvalues -- 1.32239 1.32869 1.33568 1.35744 1.36461 Alpha virt. eigenvalues -- 1.39419 1.39527 1.40099 1.41488 1.43067 Alpha virt. eigenvalues -- 1.44148 1.45423 1.46566 1.47463 1.49270 Alpha virt. eigenvalues -- 1.49632 1.51145 1.51202 1.53909 1.54342 Alpha virt. eigenvalues -- 1.55021 1.56205 1.58725 1.59975 1.60421 Alpha virt. eigenvalues -- 1.60719 1.61902 1.65018 1.65099 1.66541 Alpha virt. eigenvalues -- 1.67889 1.68741 1.70711 1.72726 1.73731 Alpha virt. eigenvalues -- 1.74147 1.75943 1.76922 1.78471 1.80038 Alpha virt. eigenvalues -- 1.81208 1.82532 1.85109 1.89530 1.90096 Alpha virt. eigenvalues -- 1.92256 1.92495 1.99865 2.05393 2.06761 Alpha virt. eigenvalues -- 2.07879 2.09382 2.09673 2.11772 2.11782 Alpha virt. eigenvalues -- 2.12413 2.12537 2.17911 2.18241 2.19125 Alpha virt. eigenvalues -- 2.21291 2.22819 2.24663 2.27955 2.28504 Alpha virt. eigenvalues -- 2.30836 2.32073 2.34253 2.35763 2.37899 Alpha virt. eigenvalues -- 2.39854 2.47512 2.48545 2.50142 2.54209 Alpha virt. eigenvalues -- 2.54721 2.55508 2.55842 2.58858 2.59381 Alpha virt. eigenvalues -- 2.61333 2.62978 2.63491 2.64657 2.65112 Alpha virt. eigenvalues -- 2.65153 2.66749 2.68369 2.69147 2.70553 Alpha virt. eigenvalues -- 2.71400 2.72669 2.73198 2.74169 2.74842 Alpha virt. eigenvalues -- 2.75699 2.76048 2.77449 2.80515 2.80801 Alpha virt. eigenvalues -- 2.81194 2.82426 2.84963 2.86904 2.94991 Alpha virt. eigenvalues -- 2.96184 2.97041 2.98469 3.01099 3.03726 Alpha virt. eigenvalues -- 3.06917 3.07737 3.09844 3.10803 3.12641 Alpha virt. eigenvalues -- 3.12699 3.15030 3.18680 3.19809 3.23435 Alpha virt. eigenvalues -- 3.24492 3.26861 3.28952 3.31717 3.31737 Alpha virt. eigenvalues -- 3.34446 3.35230 3.39170 3.39446 3.42947 Alpha virt. eigenvalues -- 3.43653 3.47418 3.56100 3.58083 3.58411 Alpha virt. eigenvalues -- 3.62935 3.64275 3.65584 3.70084 3.70938 Alpha virt. eigenvalues -- 3.72051 3.74083 3.74613 3.76079 3.77086 Alpha virt. eigenvalues -- 3.79086 3.79275 3.82010 3.82527 3.85380 Alpha virt. eigenvalues -- 3.88616 3.90797 3.92344 3.92570 3.93281 Alpha virt. eigenvalues -- 3.96008 3.96706 3.98852 3.98882 4.01278 Alpha virt. eigenvalues -- 4.02566 4.02572 4.04036 4.04915 4.05903 Alpha virt. eigenvalues -- 4.06293 4.06400 4.08084 4.11371 4.12845 Alpha virt. eigenvalues -- 4.14146 4.15833 4.15964 4.16529 4.18026 Alpha virt. eigenvalues -- 4.18389 4.22460 4.22624 4.24787 4.27465 Alpha virt. eigenvalues -- 4.31869 4.33153 4.35453 4.36078 4.39510 Alpha virt. eigenvalues -- 4.44452 4.45122 4.50515 4.56642 4.61984 Alpha virt. eigenvalues -- 4.62303 4.62899 4.63834 4.65078 4.67275 Alpha virt. eigenvalues -- 4.68744 4.70522 4.75886 4.78496 4.80014 Alpha virt. eigenvalues -- 4.84020 4.84327 4.89221 4.96457 4.96942 Alpha virt. eigenvalues -- 4.97979 4.99728 5.05052 5.07250 5.71878 Alpha virt. eigenvalues -- 6.02262 6.37215 7.46944 7.58403 7.64071 Alpha virt. eigenvalues -- 7.76114 7.94026 24.95519 25.05079 25.11780 Alpha virt. eigenvalues -- 25.17289 25.17526 25.18274 25.24366 25.26544 Alpha virt. eigenvalues -- 25.26655 25.32185 51.72628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.405657 -0.958018 0.072119 0.004551 0.228606 -0.331959 2 C -0.958018 8.011417 -0.958018 -0.008813 -0.118150 -0.008813 3 C 0.072119 -0.958018 6.405657 -0.331959 0.228606 0.004551 4 C 0.004551 -0.008813 -0.331959 6.814323 -0.630904 0.213615 5 C 0.228606 -0.118150 0.228606 -0.630904 5.702175 -0.630904 6 C -0.331959 -0.008813 0.004551 0.213615 -0.630904 6.814323 7 H -0.095112 0.022112 0.006030 -0.017058 -0.063445 0.509134 8 H -0.055674 0.001630 0.000604 0.018675 -0.056756 0.468737 9 H 0.007952 -0.015078 0.007952 -0.058766 0.522670 -0.058766 10 O -0.020383 -0.019788 -0.020383 0.005003 0.179490 0.005003 11 H 0.051410 -0.064212 0.051410 -0.051561 0.082127 -0.051561 12 H 0.006030 0.022112 -0.095112 0.509134 -0.063445 -0.017058 13 H 0.000604 0.001630 -0.055674 0.468737 -0.056756 0.018675 14 H 0.009450 -0.087705 0.500027 -0.030085 -0.001342 -0.000347 15 H -0.062492 0.071845 0.430183 -0.055985 0.000822 0.013252 16 C 0.645897 -1.999603 0.645897 -0.225666 0.244141 -0.225666 17 C -0.087200 0.464621 -0.243953 -0.043455 0.019887 0.021799 18 H 0.016971 -0.075518 -0.000346 -0.001527 0.000331 0.008278 19 H -0.011254 0.023243 -0.003875 0.000412 -0.000770 -0.004259 20 H 0.001900 0.034926 0.003304 0.000411 -0.000104 0.000751 21 C -0.243953 0.464621 -0.087200 0.021799 0.019887 -0.043455 22 H -0.000346 -0.075518 0.016971 0.008278 0.000331 -0.001527 23 H 0.003304 0.034926 0.001900 0.000751 -0.000104 0.000411 24 H -0.003875 0.023243 -0.011254 -0.004259 -0.000770 0.000412 25 C -0.076807 0.260191 -0.076807 0.059391 -0.086549 0.059391 26 H 0.001017 -0.025980 0.001402 -0.001919 0.001949 0.001539 27 H -0.001101 0.045142 -0.001101 0.000308 -0.000073 0.000308 28 H 0.001402 -0.025980 0.001017 0.001539 0.001949 -0.001919 29 H -0.096849 0.593562 -0.096849 -0.015489 0.022342 -0.015489 30 H 0.500027 -0.087705 0.009450 -0.000347 -0.001342 -0.030085 31 H 0.430183 0.071845 -0.062492 0.013252 0.000822 -0.055985 7 8 9 10 11 12 1 C -0.095112 -0.055674 0.007952 -0.020383 0.051410 0.006030 2 C 0.022112 0.001630 -0.015078 -0.019788 -0.064212 0.022112 3 C 0.006030 0.000604 0.007952 -0.020383 0.051410 -0.095112 4 C -0.017058 0.018675 -0.058766 0.005003 -0.051561 0.509134 5 C -0.063445 -0.056756 0.522670 0.179490 0.082127 -0.063445 6 C 0.509134 0.468737 -0.058766 0.005003 -0.051561 -0.017058 7 H 0.554149 -0.033337 -0.004754 0.005524 -0.000720 -0.003495 8 H -0.033337 0.548649 -0.005570 -0.010730 0.000699 -0.000021 9 H -0.004754 -0.005570 0.588000 -0.056193 0.006340 -0.004754 10 O 0.005524 -0.010730 -0.056193 8.112777 0.282976 0.005524 11 H -0.000720 0.000699 0.006340 0.282976 0.432190 -0.000720 12 H -0.003495 -0.000021 -0.004754 0.005524 -0.000720 0.554149 13 H -0.000021 -0.000295 -0.005570 -0.010730 0.000699 -0.033337 14 H -0.000003 0.000106 -0.000146 -0.000685 0.000124 -0.005840 15 H -0.000568 -0.000035 -0.000218 0.000642 -0.003449 0.005580 16 C -0.002322 -0.002299 0.001781 -0.000016 0.017493 -0.002322 17 C -0.001390 0.000615 -0.000102 0.000356 -0.000175 0.000519 18 H 0.000011 0.000015 0.000000 0.000001 0.000000 0.000001 19 H 0.000049 0.000012 0.000000 0.000004 -0.000001 0.000006 20 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000519 -0.000120 -0.000102 0.000356 -0.000175 -0.001390 22 H 0.000001 -0.000001 0.000000 0.000001 0.000000 0.000011 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 24 H 0.000006 0.000001 0.000000 0.000004 -0.000001 0.000049 25 C 0.001532 0.000037 -0.000079 0.001425 -0.003883 0.001532 26 H -0.000021 0.000042 -0.000001 -0.000035 -0.000023 0.000006 27 H 0.000000 -0.000001 0.000000 0.000007 -0.000014 0.000000 28 H 0.000006 0.000000 -0.000001 -0.000035 -0.000023 -0.000021 29 H -0.001295 0.000111 -0.000277 -0.000630 -0.000007 -0.001295 30 H -0.005840 -0.004725 -0.000146 -0.000685 0.000124 -0.000003 31 H 0.005580 -0.005008 -0.000218 0.000642 -0.003449 -0.000568 13 14 15 16 17 18 1 C 0.000604 0.009450 -0.062492 0.645897 -0.087200 0.016971 2 C 0.001630 -0.087705 0.071845 -1.999603 0.464621 -0.075518 3 C -0.055674 0.500027 0.430183 0.645897 -0.243953 -0.000346 4 C 0.468737 -0.030085 -0.055985 -0.225666 -0.043455 -0.001527 5 C -0.056756 -0.001342 0.000822 0.244141 0.019887 0.000331 6 C 0.018675 -0.000347 0.013252 -0.225666 0.021799 0.008278 7 H -0.000021 -0.000003 -0.000568 -0.002322 -0.001390 0.000011 8 H -0.000295 0.000106 -0.000035 -0.002299 0.000615 0.000015 9 H -0.005570 -0.000146 -0.000218 0.001781 -0.000102 0.000000 10 O -0.010730 -0.000685 0.000642 -0.000016 0.000356 0.000001 11 H 0.000699 0.000124 -0.003449 0.017493 -0.000175 0.000000 12 H -0.033337 -0.005840 0.005580 -0.002322 0.000519 0.000001 13 H 0.548649 -0.004725 -0.005008 -0.002299 -0.000120 -0.000001 14 H -0.004725 0.557474 -0.036759 -0.004877 -0.004486 0.000032 15 H -0.005008 -0.036759 0.559375 -0.037748 0.002156 0.000042 16 C -0.002299 -0.004877 -0.037748 7.551577 -0.664110 0.039249 17 C -0.000120 -0.004486 0.002156 -0.664110 6.329736 0.398213 18 H -0.000001 0.000032 0.000042 0.039249 0.398213 0.546409 19 H 0.000001 0.000064 0.000017 -0.027001 0.402514 -0.030115 20 H 0.000000 -0.000016 -0.000004 -0.047608 0.438246 -0.028358 21 C 0.000615 -0.000582 -0.001716 -0.664110 -0.088442 0.017231 22 H 0.000015 -0.004287 -0.000141 0.039249 0.017231 -0.000286 23 H -0.000001 0.000321 -0.000068 -0.047608 -0.018834 0.000056 24 H 0.000012 -0.000088 0.000059 -0.027001 -0.008259 -0.000162 25 C 0.000037 0.001094 0.011303 -0.243923 -0.245523 -0.010423 26 H 0.000000 0.000030 0.000079 0.004125 0.010488 0.001576 27 H -0.000001 -0.000065 -0.000039 -0.057528 -0.021045 0.000435 28 H 0.000042 -0.000154 -0.004039 0.004125 0.016354 -0.000012 29 H 0.000111 -0.003733 0.004455 -0.033018 -0.008012 0.000244 30 H 0.000106 -0.000217 -0.000061 -0.004877 -0.000582 -0.004287 31 H -0.000035 -0.000061 -0.002478 -0.037748 -0.001716 -0.000141 19 20 21 22 23 24 1 C -0.011254 0.001900 -0.243953 -0.000346 0.003304 -0.003875 2 C 0.023243 0.034926 0.464621 -0.075518 0.034926 0.023243 3 C -0.003875 0.003304 -0.087200 0.016971 0.001900 -0.011254 4 C 0.000412 0.000411 0.021799 0.008278 0.000751 -0.004259 5 C -0.000770 -0.000104 0.019887 0.000331 -0.000104 -0.000770 6 C -0.004259 0.000751 -0.043455 -0.001527 0.000411 0.000412 7 H 0.000049 -0.000004 0.000519 0.000001 0.000000 0.000006 8 H 0.000012 -0.000001 -0.000120 -0.000001 0.000000 0.000001 9 H 0.000000 0.000000 -0.000102 0.000000 0.000000 0.000000 10 O 0.000004 0.000000 0.000356 0.000001 0.000000 0.000004 11 H -0.000001 0.000000 -0.000175 0.000000 0.000000 -0.000001 12 H 0.000006 0.000000 -0.001390 0.000011 -0.000004 0.000049 13 H 0.000001 0.000000 0.000615 0.000015 -0.000001 0.000012 14 H 0.000064 -0.000016 -0.000582 -0.004287 0.000321 -0.000088 15 H 0.000017 -0.000004 -0.001716 -0.000141 -0.000068 0.000059 16 C -0.027001 -0.047608 -0.664110 0.039249 -0.047608 -0.027001 17 C 0.402514 0.438246 -0.088442 0.017231 -0.018834 -0.008259 18 H -0.030115 -0.028358 0.017231 -0.000286 0.000056 -0.000162 19 H 0.535072 -0.027204 -0.008259 -0.000162 0.000287 0.001001 20 H -0.027204 0.538384 -0.018834 0.000056 0.001143 0.000287 21 C -0.008259 -0.018834 6.329736 0.398213 0.438246 0.402514 22 H -0.000162 0.000056 0.398213 0.546409 -0.028358 -0.030115 23 H 0.000287 0.001143 0.438246 -0.028358 0.538384 -0.027204 24 H 0.001001 0.000287 0.402514 -0.030115 -0.027204 0.535072 25 C 0.024971 -0.022557 -0.245523 -0.010423 -0.022557 0.024971 26 H -0.000201 0.000493 0.016354 -0.000012 -0.000063 -0.000306 27 H -0.000127 0.001467 -0.021045 0.000435 0.001467 -0.000127 28 H -0.000306 -0.000063 0.010488 0.001576 0.000493 -0.000201 29 H 0.001023 -0.000099 -0.008012 0.000244 -0.000099 0.001023 30 H -0.000088 0.000321 -0.004486 0.000032 -0.000016 0.000064 31 H 0.000059 -0.000068 0.002156 0.000042 -0.000004 0.000017 25 26 27 28 29 30 1 C -0.076807 0.001017 -0.001101 0.001402 -0.096849 0.500027 2 C 0.260191 -0.025980 0.045142 -0.025980 0.593562 -0.087705 3 C -0.076807 0.001402 -0.001101 0.001017 -0.096849 0.009450 4 C 0.059391 -0.001919 0.000308 0.001539 -0.015489 -0.000347 5 C -0.086549 0.001949 -0.000073 0.001949 0.022342 -0.001342 6 C 0.059391 0.001539 0.000308 -0.001919 -0.015489 -0.030085 7 H 0.001532 -0.000021 0.000000 0.000006 -0.001295 -0.005840 8 H 0.000037 0.000042 -0.000001 0.000000 0.000111 -0.004725 9 H -0.000079 -0.000001 0.000000 -0.000001 -0.000277 -0.000146 10 O 0.001425 -0.000035 0.000007 -0.000035 -0.000630 -0.000685 11 H -0.003883 -0.000023 -0.000014 -0.000023 -0.000007 0.000124 12 H 0.001532 0.000006 0.000000 -0.000021 -0.001295 -0.000003 13 H 0.000037 0.000000 -0.000001 0.000042 0.000111 0.000106 14 H 0.001094 0.000030 -0.000065 -0.000154 -0.003733 -0.000217 15 H 0.011303 0.000079 -0.000039 -0.004039 0.004455 -0.000061 16 C -0.243923 0.004125 -0.057528 0.004125 -0.033018 -0.004877 17 C -0.245523 0.010488 -0.021045 0.016354 -0.008012 -0.000582 18 H -0.010423 0.001576 0.000435 -0.000012 0.000244 -0.004287 19 H 0.024971 -0.000201 -0.000127 -0.000306 0.001023 -0.000088 20 H -0.022557 0.000493 0.001467 -0.000063 -0.000099 0.000321 21 C -0.245523 0.016354 -0.021045 0.010488 -0.008012 -0.004486 22 H -0.010423 -0.000012 0.000435 0.001576 0.000244 0.000032 23 H -0.022557 -0.000063 0.001467 0.000493 -0.000099 -0.000016 24 H 0.024971 -0.000306 -0.000127 -0.000201 0.001023 0.000064 25 C 6.010120 0.385287 0.451363 0.385287 0.013494 0.001094 26 H 0.385287 0.543562 -0.027481 -0.031270 -0.000197 -0.000154 27 H 0.451363 -0.027481 0.529785 -0.027481 -0.000185 -0.000065 28 H 0.385287 -0.031270 -0.027481 0.543562 -0.000197 0.000030 29 H 0.013494 -0.000197 -0.000185 -0.000197 0.568397 -0.003733 30 H 0.001094 -0.000154 -0.000065 0.000030 -0.003733 0.557474 31 H 0.011303 -0.004039 -0.000039 0.000079 0.004455 -0.036759 31 1 C 0.430183 2 C 0.071845 3 C -0.062492 4 C 0.013252 5 C 0.000822 6 C -0.055985 7 H 0.005580 8 H -0.005008 9 H -0.000218 10 O 0.000642 11 H -0.003449 12 H -0.000568 13 H -0.000035 14 H -0.000061 15 H -0.002478 16 C -0.037748 17 C -0.001716 18 H -0.000141 19 H 0.000059 20 H -0.000068 21 C 0.002156 22 H 0.000042 23 H -0.000004 24 H 0.000017 25 C 0.011303 26 H -0.004039 27 H -0.000039 28 H 0.000079 29 H 0.004455 30 H -0.036759 31 H 0.559375 Mulliken charges: 1 1 C -0.342058 2 C 0.381833 3 C -0.342058 4 C -0.662385 5 C 0.455276 6 C -0.662385 7 H 0.124733 8 H 0.134643 9 H 0.076045 10 O -0.459440 11 H 0.254379 12 H 0.124733 13 H 0.134643 14 H 0.117482 15 H 0.111000 16 C 1.163815 17 C -0.685336 18 H 0.122081 19 H 0.124886 20 H 0.123230 21 C -0.685336 22 H 0.122081 23 H 0.123230 24 H 0.124886 25 C -0.658768 26 H 0.123752 27 H 0.126802 28 H 0.123752 29 H 0.076001 30 H 0.117482 31 H 0.111000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113576 2 C 0.457834 3 C -0.113576 4 C -0.403009 5 C 0.531321 6 C -0.403009 10 O -0.205061 16 C 1.163815 17 C -0.315139 21 C -0.315139 25 C -0.284462 APT charges: 1 1 C 0.033139 2 C 0.065692 3 C 0.033139 4 C 0.039975 5 C 0.433198 6 C 0.039975 7 H -0.026199 8 H -0.034005 9 H -0.048408 10 O -0.581631 11 H 0.235927 12 H -0.026199 13 H -0.034005 14 H -0.016437 15 H -0.026298 16 C 0.098566 17 C 0.011246 18 H -0.007500 19 H -0.012905 20 H -0.020807 21 C 0.011246 22 H -0.007500 23 H -0.020807 24 H -0.012905 25 C 0.003544 26 H -0.009066 27 H -0.014440 28 H -0.009066 29 H -0.054737 30 H -0.016437 31 H -0.026298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009595 2 C 0.010955 3 C -0.009595 4 C -0.020228 5 C 0.384789 6 C -0.020228 10 O -0.345704 16 C 0.098566 17 C -0.029965 21 C -0.029965 25 C -0.029029 Electronic spatial extent (au): = 2089.5296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0158 Y= 1.8739 Z= 0.0000 Tot= 2.1315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2623 YY= -81.8268 ZZ= -72.5606 XY= -5.4743 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2876 YY= -6.2769 ZZ= 2.9893 XY= -5.4743 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0976 YYY= 20.7896 ZZZ= 0.0000 XYY= 19.2476 XXY= -2.0241 XXZ= 0.0000 XZZ= -2.5848 YZZ= -6.5612 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.9966 YYYY= -1988.1114 ZZZZ= -560.0563 XXXY= -5.6907 XXXZ= 0.0000 YYYX= -99.7304 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -411.6737 XXZZ= -162.0770 YYZZ= -420.9135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.6600 N-N= 6.996725765711D+02 E-N=-2.484717923611D+03 KE= 4.650158308711D+02 Symmetry A' KE= 3.360441391064D+02 Symmetry A" KE= 1.289716917647D+02 Exact polarizability: 108.810 -0.603 132.474 0.000 0.000 113.992 Approx polarizability: 104.261 -0.617 102.329 0.000 0.000 100.672 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9582 -1.1631 -0.0001 0.0007 0.0007 1.2239 Low frequencies --- 14.5132 80.2181 171.8477 Diagonal vibrational polarizability: 9.1887265 2.8772623 84.1654180 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 -- 14.5118 80.2181 171.8477 Red. masses -- 2.4697 3.8485 1.1332 Frc consts -- 0.0003 0.0146 0.0197 IR Inten -- 0.0259 1.1511 81.3650 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.01 0.16 -0.01 0.02 0.02 0.00 0.02 2 6 0.00 0.00 -0.03 0.11 -0.01 0.00 0.00 0.00 0.01 3 6 -0.10 0.00 0.01 0.16 -0.01 -0.02 -0.02 0.00 0.02 4 6 -0.10 0.00 -0.04 0.05 -0.05 0.01 0.02 0.02 0.00 5 6 0.00 0.00 -0.01 -0.09 0.01 0.00 0.00 0.00 -0.02 6 6 0.10 0.00 -0.04 0.05 -0.05 -0.01 -0.02 -0.02 0.00 7 1 0.10 0.00 -0.12 0.05 -0.16 -0.07 -0.02 -0.03 0.02 8 1 0.16 0.00 -0.01 0.04 -0.02 0.01 -0.04 -0.02 -0.01 9 1 0.00 0.00 -0.05 -0.26 -0.08 0.00 0.00 0.00 -0.03 10 8 0.00 0.00 0.10 -0.15 0.26 0.00 0.00 0.00 -0.07 11 1 0.00 0.00 0.15 0.00 0.35 0.00 0.00 0.00 0.96 12 1 -0.10 0.00 -0.12 0.05 -0.16 0.07 0.02 0.03 0.02 13 1 -0.16 0.00 -0.01 0.04 -0.02 -0.01 0.04 0.02 -0.01 14 1 -0.20 0.00 -0.02 0.26 -0.03 0.01 -0.06 0.02 0.02 15 1 -0.11 -0.02 0.12 0.16 0.06 -0.11 -0.01 -0.06 0.06 16 6 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 17 6 -0.13 -0.04 0.07 -0.09 0.01 0.00 -0.01 0.02 -0.01 18 1 -0.29 -0.02 0.00 -0.06 -0.03 0.00 0.02 0.00 0.00 19 1 -0.15 -0.12 0.23 -0.08 0.11 0.01 0.00 0.06 -0.03 20 1 -0.05 -0.03 0.05 -0.19 -0.01 0.00 -0.05 0.01 -0.01 21 6 0.13 0.04 0.07 -0.09 0.01 0.00 0.01 -0.02 -0.01 22 1 0.29 0.02 0.00 -0.06 -0.03 0.00 -0.02 0.00 0.00 23 1 0.05 0.03 0.05 -0.19 -0.01 0.00 0.05 -0.01 -0.01 24 1 0.15 0.12 0.23 -0.08 0.11 -0.01 0.00 -0.06 -0.03 25 6 0.00 0.00 -0.17 -0.04 -0.17 0.00 0.00 0.00 -0.01 26 1 -0.10 -0.14 -0.29 0.00 -0.21 0.00 0.00 0.06 0.02 27 1 0.00 0.00 -0.02 -0.12 -0.19 0.00 0.00 0.00 -0.08 28 1 0.10 0.14 -0.29 0.00 -0.21 0.00 0.00 -0.06 0.02 29 1 0.00 0.00 -0.11 0.11 0.07 0.00 0.00 0.00 0.01 30 1 0.20 0.00 -0.02 0.26 -0.03 -0.01 0.06 -0.02 0.02 31 1 0.11 0.02 0.12 0.16 0.06 0.11 0.01 0.06 0.06 4 5 6 A" A' A" Frequencies -- 190.4316 204.1674 210.4959 Red. masses -- 2.1340 2.9741 1.6040 Frc consts -- 0.0456 0.0730 0.0419 IR Inten -- 5.6807 0.6758 0.4268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.11 -0.07 -0.04 0.02 0.08 0.05 0.02 2 6 0.00 0.00 -0.09 -0.13 -0.05 0.00 0.00 0.00 -0.04 3 6 0.09 -0.02 -0.11 -0.07 -0.04 -0.02 -0.08 -0.05 0.02 4 6 0.01 -0.06 0.00 0.09 0.03 -0.01 0.06 0.01 0.05 5 6 0.00 0.00 0.04 0.07 0.05 0.00 0.00 0.00 0.02 6 6 -0.01 0.06 0.00 0.09 0.03 0.01 -0.06 -0.01 0.05 7 1 -0.01 0.12 -0.01 0.09 0.15 -0.05 -0.06 -0.11 0.13 8 1 0.02 0.10 0.03 0.18 -0.03 0.01 -0.17 0.03 0.03 9 1 0.00 0.00 0.07 -0.02 0.01 0.00 0.00 0.00 0.06 10 8 0.00 0.00 0.09 0.04 0.23 0.00 0.00 0.00 -0.10 11 1 0.00 0.00 0.51 0.14 0.29 0.00 0.00 0.00 -0.11 12 1 0.01 -0.12 -0.01 0.09 0.15 0.05 0.06 0.11 0.13 13 1 -0.02 -0.10 0.03 0.18 -0.03 -0.01 0.17 -0.03 0.03 14 1 0.22 -0.07 -0.10 -0.11 0.01 0.00 -0.21 -0.05 -0.02 15 1 0.09 0.03 -0.23 -0.07 -0.15 -0.04 -0.08 -0.14 0.13 16 6 0.00 0.00 -0.01 -0.05 -0.05 0.00 0.00 0.00 -0.02 17 6 0.03 -0.11 0.04 0.02 -0.13 0.01 0.05 -0.04 -0.01 18 1 -0.07 -0.06 0.01 -0.12 -0.01 -0.01 -0.12 0.11 -0.03 19 1 0.01 -0.28 0.10 -0.02 -0.37 0.08 0.01 -0.29 0.09 20 1 0.20 -0.08 0.06 0.26 -0.09 -0.02 0.30 0.00 -0.09 21 6 -0.03 0.11 0.04 0.02 -0.13 -0.01 -0.05 0.04 -0.01 22 1 0.07 0.06 0.01 -0.12 -0.01 0.01 0.12 -0.11 -0.03 23 1 -0.20 0.08 0.06 0.26 -0.09 0.02 -0.30 0.00 -0.09 24 1 -0.01 0.28 0.10 -0.02 -0.37 -0.08 -0.01 0.29 0.09 25 6 0.00 0.00 0.04 -0.04 0.08 0.00 0.00 0.00 0.02 26 1 0.02 -0.09 0.00 -0.07 0.11 0.00 -0.01 -0.21 -0.10 27 1 0.00 0.00 0.16 0.04 0.10 0.00 0.00 0.00 0.27 28 1 -0.02 0.09 0.00 -0.07 0.11 0.00 0.01 0.21 -0.10 29 1 0.00 0.00 -0.02 -0.13 -0.06 0.00 0.00 0.00 -0.12 30 1 -0.22 0.07 -0.10 -0.11 0.01 0.00 0.21 0.05 -0.02 31 1 -0.09 -0.03 -0.23 -0.07 -0.15 0.04 0.08 0.14 0.13 7 8 9 A" A' A" Frequencies -- 262.1866 271.9419 280.8187 Red. masses -- 1.3798 1.4994 1.0794 Frc consts -- 0.0559 0.0653 0.0501 IR Inten -- 0.2434 0.1828 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.02 -0.08 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 -0.07 -0.03 -0.02 0.00 0.00 0.00 0.01 3 6 -0.05 -0.05 -0.02 -0.08 -0.02 0.01 0.01 0.01 0.00 4 6 0.03 -0.02 0.02 0.00 0.02 -0.01 -0.01 0.00 -0.02 5 6 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 -0.02 6 6 -0.03 0.02 0.02 0.00 0.02 0.01 0.01 0.00 -0.02 7 1 -0.03 -0.04 0.07 0.00 0.08 0.02 0.01 0.02 -0.05 8 1 -0.09 0.06 0.02 0.02 -0.01 0.00 0.05 -0.01 -0.02 9 1 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 -0.02 10 8 0.00 0.00 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.11 0.05 0.09 0.00 0.00 0.00 -0.01 12 1 0.03 0.04 0.07 0.00 0.08 -0.02 -0.01 -0.02 -0.05 13 1 0.09 -0.06 0.02 0.02 -0.01 0.00 -0.05 0.01 -0.02 14 1 -0.14 -0.05 -0.06 -0.18 0.00 -0.01 0.02 0.00 0.01 15 1 -0.05 -0.11 0.04 -0.08 -0.09 0.10 0.01 0.01 -0.01 16 6 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 17 6 -0.01 -0.08 0.03 0.05 0.02 -0.04 -0.02 0.04 0.00 18 1 0.09 -0.22 0.02 0.33 -0.16 0.03 -0.24 0.26 -0.02 19 1 0.01 0.04 -0.05 0.10 0.30 -0.27 -0.06 -0.20 0.19 20 1 -0.13 -0.09 0.17 -0.25 -0.03 0.07 0.23 0.07 -0.17 21 6 0.01 0.08 0.03 0.05 0.02 0.04 0.02 -0.04 0.00 22 1 -0.09 0.22 0.02 0.33 -0.16 -0.03 0.24 -0.26 -0.02 23 1 0.13 0.09 0.17 -0.25 -0.03 -0.07 -0.23 -0.07 -0.17 24 1 -0.01 -0.04 -0.05 0.10 0.30 0.27 0.06 0.20 0.19 25 6 0.00 0.00 -0.01 0.02 -0.10 0.00 0.00 0.00 0.03 26 1 0.04 0.38 0.20 0.05 -0.14 0.00 0.07 0.31 0.23 27 1 0.00 0.00 -0.45 -0.06 -0.12 0.00 0.00 0.00 -0.32 28 1 -0.04 -0.38 0.20 0.05 -0.14 0.00 -0.07 -0.31 0.23 29 1 0.00 0.00 -0.13 -0.02 -0.09 0.00 0.00 0.00 0.02 30 1 0.14 0.05 -0.06 -0.18 0.00 0.01 -0.02 0.00 0.01 31 1 0.05 0.11 0.04 -0.08 -0.09 -0.10 -0.01 -0.01 -0.01 10 11 12 A' A" A' Frequencies -- 288.3415 341.7289 362.3756 Red. masses -- 2.1607 2.2392 1.9384 Frc consts -- 0.1058 0.1541 0.1500 IR Inten -- 0.4581 0.0806 0.6928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.03 -0.05 0.08 -0.05 -0.07 -0.04 2 6 0.04 0.01 0.00 0.00 0.00 0.09 0.00 0.00 0.00 3 6 -0.03 0.07 0.00 0.03 0.05 0.08 -0.05 -0.07 0.04 4 6 -0.06 0.08 -0.03 -0.02 0.04 0.00 0.05 -0.05 0.03 5 6 0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 -0.08 0.00 6 6 -0.06 0.08 0.03 0.02 -0.04 0.00 0.05 -0.05 -0.03 7 1 -0.06 0.06 0.11 0.02 0.00 -0.03 0.05 0.02 -0.12 8 1 -0.13 0.06 -0.01 0.07 -0.09 -0.01 0.14 -0.04 0.01 9 1 0.06 0.12 0.00 0.00 0.00 -0.06 -0.07 -0.11 0.00 10 8 0.03 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 11 1 -0.03 -0.04 0.00 0.00 0.00 0.00 0.03 0.06 0.00 12 1 -0.06 0.06 -0.11 -0.02 0.00 -0.03 0.05 0.02 0.12 13 1 -0.13 0.06 0.01 -0.07 0.09 -0.01 0.14 -0.04 -0.01 14 1 -0.08 0.09 0.00 0.06 0.09 0.11 -0.21 -0.06 -0.01 15 1 -0.03 0.08 0.07 0.03 0.07 0.05 -0.06 -0.17 0.17 16 6 0.05 -0.03 0.00 0.00 0.00 0.01 0.04 0.04 0.00 17 6 0.02 -0.04 0.02 0.13 -0.08 -0.01 0.00 0.14 -0.02 18 1 -0.19 0.13 -0.02 0.16 -0.07 0.01 -0.18 0.35 -0.02 19 1 -0.02 -0.25 0.19 0.11 -0.24 -0.11 -0.03 -0.01 0.15 20 1 0.25 0.00 -0.09 0.28 -0.05 0.07 0.17 0.15 -0.22 21 6 0.02 -0.04 -0.02 -0.13 0.08 -0.01 0.00 0.14 0.02 22 1 -0.19 0.13 0.02 -0.16 0.07 0.01 -0.18 0.35 0.02 23 1 0.25 0.00 0.09 -0.28 0.05 0.07 0.17 0.15 0.22 24 1 -0.02 -0.25 -0.19 -0.11 0.24 -0.11 -0.03 -0.01 -0.15 25 6 0.04 -0.23 0.00 0.00 0.00 -0.19 0.04 -0.03 0.00 26 1 0.11 -0.30 0.00 -0.17 0.14 -0.20 0.08 -0.07 0.00 27 1 -0.14 -0.27 0.00 0.00 0.00 -0.43 -0.05 -0.05 0.00 28 1 0.11 -0.30 0.00 0.17 -0.14 -0.20 0.08 -0.07 0.00 29 1 0.04 -0.05 0.00 0.00 0.00 0.13 0.00 -0.05 0.00 30 1 -0.08 0.09 0.00 -0.06 -0.09 0.11 -0.21 -0.06 0.01 31 1 -0.03 0.08 -0.07 -0.03 -0.07 0.05 -0.06 -0.17 -0.17 13 14 15 A' A" A' Frequencies -- 385.3213 404.6759 408.2145 Red. masses -- 2.0306 2.5462 1.9497 Frc consts -- 0.1776 0.2457 0.1914 IR Inten -- 0.2644 3.3523 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.04 -0.10 -0.07 -0.02 0.02 -0.05 2 6 0.08 -0.03 0.00 0.00 0.00 -0.05 0.02 0.05 0.00 3 6 -0.03 -0.02 0.04 -0.04 0.10 -0.07 -0.02 0.02 0.05 4 6 -0.04 -0.02 -0.04 0.06 0.15 0.03 0.06 0.06 0.09 5 6 0.06 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.01 0.00 6 6 -0.04 -0.02 0.04 -0.06 -0.15 0.03 0.06 0.06 -0.09 7 1 -0.04 -0.05 0.21 -0.07 -0.30 0.31 0.07 0.16 -0.37 8 1 -0.19 -0.03 -0.02 -0.39 -0.14 -0.09 0.33 0.10 0.04 9 1 0.04 -0.01 0.00 0.00 0.00 -0.22 -0.07 0.00 0.00 10 8 0.05 0.07 0.00 0.00 0.00 0.18 -0.08 -0.06 0.00 11 1 0.10 0.10 0.00 0.00 0.00 0.03 -0.13 -0.09 0.00 12 1 -0.04 -0.05 -0.21 0.07 0.30 0.31 0.07 0.16 0.37 13 1 -0.19 -0.03 0.02 0.39 0.14 -0.09 0.33 0.10 -0.04 14 1 -0.17 -0.03 -0.01 -0.01 0.09 -0.07 -0.10 -0.01 0.00 15 1 -0.04 -0.02 0.19 -0.03 0.07 -0.09 -0.02 -0.04 0.13 16 6 0.10 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.00 17 6 -0.09 -0.01 0.09 0.00 0.02 -0.01 -0.02 -0.06 0.08 18 1 -0.20 -0.13 -0.01 -0.03 0.05 -0.01 -0.04 -0.22 0.00 19 1 -0.08 0.14 0.27 -0.01 0.00 0.01 -0.01 0.00 0.11 20 1 -0.25 -0.03 0.13 0.02 0.02 -0.04 -0.10 -0.06 0.22 21 6 -0.09 -0.01 -0.09 0.00 -0.02 -0.01 -0.02 -0.06 -0.08 22 1 -0.20 -0.13 0.01 0.03 -0.05 -0.01 -0.04 -0.22 0.00 23 1 -0.25 -0.03 -0.13 -0.02 -0.02 -0.04 -0.10 -0.06 -0.22 24 1 -0.08 0.14 -0.27 0.01 0.00 0.01 -0.01 0.00 -0.11 25 6 0.12 0.07 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 26 1 0.07 0.12 0.00 0.00 0.02 0.00 0.07 -0.03 0.00 27 1 0.23 0.09 0.00 0.00 0.00 -0.04 0.01 -0.03 0.00 28 1 0.07 0.12 0.00 0.00 -0.02 0.00 0.07 -0.03 0.00 29 1 0.08 -0.08 0.00 0.00 0.00 -0.11 0.02 0.03 0.00 30 1 -0.17 -0.03 0.01 0.01 -0.09 -0.07 -0.10 -0.01 0.00 31 1 -0.04 -0.02 -0.19 0.03 -0.07 -0.09 -0.02 -0.04 -0.13 16 17 18 A" A' A" Frequencies -- 444.8737 477.6936 492.7184 Red. masses -- 2.6217 2.0685 3.5069 Frc consts -- 0.3057 0.2781 0.5016 IR Inten -- 0.0040 0.0819 3.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 -0.03 -0.01 0.13 0.06 -0.11 -0.07 2 6 0.00 0.00 -0.07 -0.12 -0.10 0.00 0.00 0.00 -0.07 3 6 -0.03 -0.04 -0.09 -0.03 -0.01 -0.13 -0.06 0.11 -0.07 4 6 0.01 -0.05 -0.01 0.01 0.02 -0.02 -0.15 0.08 0.17 5 6 0.00 0.00 0.02 -0.02 0.05 0.00 0.00 0.00 0.15 6 6 -0.01 0.05 -0.01 0.01 0.02 0.02 0.15 -0.08 0.17 7 1 -0.01 0.02 0.00 0.01 0.10 -0.12 0.16 -0.11 0.04 8 1 -0.04 0.09 0.01 0.17 -0.07 0.03 0.21 0.04 0.27 9 1 0.00 0.00 0.06 0.01 0.07 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.17 11 1 0.00 0.00 -0.02 -0.07 -0.06 0.00 0.00 0.00 0.01 12 1 0.01 -0.02 0.00 0.01 0.10 0.12 -0.16 0.11 0.04 13 1 0.04 -0.09 0.01 0.17 -0.07 -0.03 -0.21 -0.04 0.27 14 1 -0.05 -0.10 -0.13 0.24 0.04 0.00 0.23 -0.05 -0.06 15 1 -0.03 -0.08 -0.08 -0.02 0.03 -0.41 -0.05 0.32 -0.25 16 6 0.00 0.00 0.17 0.09 -0.05 0.00 0.00 0.00 0.00 17 6 0.09 0.13 0.12 -0.03 0.04 0.01 -0.01 0.00 -0.01 18 1 0.19 0.27 0.23 -0.10 0.06 -0.01 -0.01 0.00 -0.01 19 1 0.10 0.16 0.02 -0.02 0.17 0.14 -0.01 0.00 0.00 20 1 0.08 0.12 -0.03 -0.15 0.01 -0.09 -0.01 0.00 -0.01 21 6 -0.09 -0.13 0.12 -0.03 0.04 -0.01 0.01 0.00 -0.01 22 1 -0.19 -0.27 0.23 -0.10 0.06 0.01 0.01 0.00 -0.01 23 1 -0.08 -0.12 -0.03 -0.15 0.01 0.09 0.01 0.00 -0.01 24 1 -0.10 -0.16 0.02 -0.02 0.17 -0.14 0.01 0.00 0.00 25 6 0.00 0.00 -0.09 0.13 -0.01 0.00 0.00 0.00 -0.01 26 1 -0.27 0.02 -0.22 0.12 -0.01 0.00 0.01 0.03 0.01 27 1 0.00 0.00 -0.21 0.14 -0.01 0.00 0.00 0.00 -0.05 28 1 0.27 -0.02 -0.22 0.12 -0.01 0.00 -0.01 -0.03 0.01 29 1 0.00 0.00 -0.13 -0.12 -0.23 0.00 0.00 0.00 -0.14 30 1 0.05 0.10 -0.13 0.24 0.04 0.00 -0.23 0.05 -0.06 31 1 0.03 0.08 -0.08 -0.02 0.03 0.41 0.05 -0.32 -0.25 19 20 21 A' A' A' Frequencies -- 527.8671 671.5570 772.1770 Red. masses -- 2.3252 2.6792 2.6823 Frc consts -- 0.3817 0.7119 0.9423 IR Inten -- 0.7977 2.7723 0.4779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.03 -0.05 0.09 -0.03 -0.02 0.03 2 6 -0.12 0.08 0.00 0.04 -0.04 0.00 0.17 -0.13 0.00 3 6 -0.01 -0.02 -0.03 0.03 -0.05 -0.09 -0.03 -0.02 -0.03 4 6 -0.01 -0.06 0.00 0.09 0.00 -0.15 -0.07 0.00 0.03 5 6 0.04 -0.07 0.00 -0.07 0.17 0.00 -0.01 0.02 0.00 6 6 -0.01 -0.06 0.00 0.09 0.00 0.15 -0.07 0.00 -0.03 7 1 -0.02 -0.08 0.09 0.09 -0.13 0.14 -0.07 0.19 -0.23 8 1 -0.10 -0.05 -0.02 0.02 -0.09 0.07 0.21 -0.12 0.00 9 1 0.01 -0.09 0.00 -0.09 0.16 0.00 0.07 0.06 0.00 10 8 0.03 0.02 0.00 -0.09 -0.06 0.00 0.07 0.03 0.00 11 1 0.11 0.08 0.00 -0.33 -0.21 0.00 0.07 0.03 0.00 12 1 -0.02 -0.08 -0.09 0.09 -0.13 -0.14 -0.07 0.19 0.23 13 1 -0.10 -0.05 0.02 0.02 -0.09 -0.07 0.21 -0.12 0.00 14 1 0.13 -0.07 -0.01 -0.31 0.12 -0.11 0.08 -0.05 -0.01 15 1 0.00 -0.02 -0.21 0.03 -0.29 0.18 -0.04 0.22 0.01 16 6 0.00 0.19 0.00 -0.01 0.04 0.00 0.02 -0.06 0.00 17 6 0.05 0.03 0.13 0.02 0.02 0.05 0.06 0.05 0.11 18 1 0.03 -0.17 0.04 0.03 -0.02 0.04 0.07 0.09 0.14 19 1 0.04 -0.04 0.11 0.02 0.00 0.03 0.06 0.08 0.13 20 1 0.09 0.05 0.38 0.04 0.03 0.12 0.05 0.05 0.08 21 6 0.05 0.03 -0.13 0.02 0.02 -0.05 0.06 0.05 -0.11 22 1 0.03 -0.17 -0.04 0.03 -0.02 -0.04 0.07 0.09 -0.14 23 1 0.09 0.05 -0.38 0.04 0.03 -0.12 0.05 0.05 -0.08 24 1 0.04 -0.04 -0.11 0.02 0.00 -0.03 0.06 0.08 -0.13 25 6 -0.03 -0.04 0.00 -0.07 0.02 0.00 -0.20 0.00 0.00 26 1 0.11 -0.20 -0.01 -0.04 -0.01 0.00 -0.30 0.09 0.00 27 1 -0.36 -0.12 0.00 -0.12 0.01 0.00 -0.04 0.04 0.00 28 1 0.11 -0.20 0.01 -0.04 -0.01 0.00 -0.30 0.09 0.00 29 1 -0.12 0.06 0.00 0.04 0.01 0.00 0.16 -0.23 0.00 30 1 0.13 -0.07 0.01 -0.31 0.12 0.11 0.08 -0.05 0.01 31 1 0.00 -0.02 0.21 0.03 -0.29 -0.18 -0.04 0.22 -0.01 22 23 24 A" A' A' Frequencies -- 786.1768 819.9170 843.9850 Red. masses -- 1.4938 3.0564 2.3924 Frc consts -- 0.5440 1.2106 1.0040 IR Inten -- 0.0654 12.5983 2.8722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.04 0.05 -0.11 -0.06 -0.03 -0.01 0.13 2 6 0.00 0.00 -0.06 -0.07 -0.02 0.00 0.13 0.07 0.00 3 6 0.06 0.06 -0.04 0.05 -0.11 0.06 -0.03 -0.01 -0.13 4 6 0.06 0.07 0.03 -0.04 0.01 0.16 -0.06 -0.06 0.00 5 6 0.00 0.00 0.06 -0.07 0.26 0.00 -0.03 0.03 0.00 6 6 -0.06 -0.07 0.03 -0.04 0.01 -0.16 -0.06 -0.06 0.00 7 1 -0.06 0.17 -0.27 -0.04 -0.25 -0.11 -0.05 0.06 -0.23 8 1 0.29 -0.06 0.17 -0.23 -0.07 -0.28 0.21 -0.24 -0.01 9 1 0.00 0.00 -0.03 0.04 0.32 0.00 0.04 0.07 0.00 10 8 0.00 0.00 0.01 0.11 0.03 0.00 0.08 0.03 0.00 11 1 0.00 0.00 -0.04 -0.27 -0.21 0.00 0.04 0.00 0.00 12 1 0.06 -0.17 -0.27 -0.04 -0.25 0.11 -0.05 0.06 0.23 13 1 -0.29 0.06 0.17 -0.23 -0.07 0.28 0.21 -0.24 0.01 14 1 -0.32 0.06 -0.17 0.06 -0.17 0.03 -0.13 -0.13 -0.23 15 1 0.05 -0.18 0.28 0.06 -0.21 0.00 -0.04 0.09 0.06 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.11 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.02 -0.10 18 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.05 -0.16 -0.16 19 1 0.00 0.01 0.00 0.00 0.01 0.02 -0.07 -0.18 -0.16 20 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.07 0.02 0.10 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.02 0.10 22 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.05 -0.16 0.16 23 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 0.02 -0.10 24 1 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.07 -0.18 0.16 25 6 0.00 0.00 0.00 0.02 0.01 0.00 0.07 0.02 0.00 26 1 -0.01 0.00 0.00 0.06 -0.03 0.00 0.14 -0.05 0.00 27 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.06 -0.01 0.00 28 1 0.01 0.00 0.00 0.06 -0.03 0.00 0.14 -0.05 0.00 29 1 0.00 0.00 0.09 -0.06 0.01 0.00 0.13 0.13 0.00 30 1 0.32 -0.06 -0.17 0.06 -0.17 -0.03 -0.13 -0.13 0.23 31 1 -0.05 0.18 0.28 0.06 -0.21 0.00 -0.04 0.09 -0.06 25 26 27 A" A" A' Frequencies -- 923.9843 940.1769 941.4776 Red. masses -- 2.3429 1.3986 2.0437 Frc consts -- 1.1785 0.7284 1.0673 IR Inten -- 4.7928 4.0230 0.6113 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 -0.05 -0.05 -0.04 -0.04 0.00 0.05 0.09 2 6 0.00 0.00 0.10 0.00 0.00 0.02 -0.04 0.14 0.00 3 6 -0.08 0.12 -0.05 0.05 0.04 -0.04 0.00 0.05 -0.09 4 6 0.08 -0.07 -0.08 -0.08 -0.06 0.00 0.00 -0.03 0.04 5 6 0.00 0.00 0.15 0.00 0.00 0.00 -0.03 -0.03 0.00 6 6 -0.08 0.07 -0.08 0.08 0.06 0.00 0.00 -0.03 -0.04 7 1 -0.07 -0.08 -0.16 0.07 0.01 0.32 0.01 -0.18 -0.05 8 1 -0.09 0.25 0.03 -0.22 0.12 -0.08 -0.04 -0.08 -0.09 9 1 0.00 0.00 0.55 0.00 0.00 -0.03 -0.01 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 11 1 0.00 0.00 0.03 0.00 0.00 0.02 0.06 0.02 0.00 12 1 0.07 0.08 -0.16 -0.07 -0.01 0.32 0.01 -0.18 0.05 13 1 0.09 -0.25 0.03 0.22 -0.12 -0.08 -0.04 -0.08 0.09 14 1 -0.05 0.32 0.08 -0.25 0.00 -0.17 -0.21 0.01 -0.19 15 1 -0.08 0.17 -0.05 0.03 0.11 0.35 0.00 -0.09 0.06 16 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.05 -0.11 0.00 17 6 -0.01 0.02 -0.03 0.00 0.01 0.01 0.01 0.00 0.09 18 1 -0.03 -0.09 -0.07 0.02 -0.01 0.01 0.15 0.18 0.24 19 1 -0.02 -0.07 -0.01 0.00 -0.03 -0.03 0.02 0.04 -0.05 20 1 0.05 0.03 0.09 0.04 0.02 0.04 0.02 -0.01 -0.09 21 6 0.01 -0.02 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.09 22 1 0.03 0.09 -0.07 -0.02 0.01 0.01 0.15 0.18 -0.24 23 1 -0.05 -0.03 0.09 -0.04 -0.02 0.04 0.02 -0.01 0.09 24 1 0.02 0.07 -0.01 0.00 0.03 -0.03 0.02 0.04 0.05 25 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.08 0.00 26 1 -0.01 0.00 0.00 0.09 0.00 0.03 -0.13 0.15 0.03 27 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.47 0.02 0.00 28 1 0.01 0.00 0.00 -0.09 0.00 0.03 -0.13 0.15 -0.03 29 1 0.00 0.00 0.02 0.00 0.00 0.38 -0.05 0.26 0.00 30 1 0.05 -0.32 0.08 0.25 0.00 -0.17 -0.21 0.01 0.19 31 1 0.08 -0.17 -0.05 -0.03 -0.11 0.35 0.00 -0.09 -0.06 28 29 30 A" A' A" Frequencies -- 953.3760 955.6767 961.8790 Red. masses -- 1.6352 1.7483 1.2238 Frc consts -- 0.8757 0.9408 0.6671 IR Inten -- 0.0980 0.6269 0.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.04 0.06 0.01 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.07 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.04 -0.06 -0.01 0.00 0.00 4 6 0.01 0.01 0.00 0.01 -0.01 0.04 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 6 6 -0.01 -0.01 0.00 0.01 -0.01 -0.04 -0.01 0.00 0.00 7 1 -0.01 0.00 -0.05 0.01 -0.12 0.00 -0.01 -0.01 -0.04 8 1 0.04 -0.02 0.02 -0.06 -0.03 -0.08 0.01 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.04 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.05 0.01 -0.12 0.00 0.01 0.01 -0.04 13 1 -0.04 0.02 0.02 -0.06 -0.03 0.08 -0.01 0.00 0.00 14 1 0.03 0.00 0.03 -0.13 -0.01 -0.13 0.02 -0.01 0.01 15 1 0.00 -0.01 -0.04 0.00 -0.08 0.03 -0.01 0.01 -0.02 16 6 0.00 0.00 -0.12 0.11 -0.02 0.00 0.00 0.00 0.03 17 6 0.04 0.10 0.06 0.06 -0.05 -0.05 -0.08 -0.03 0.03 18 1 0.01 -0.14 -0.04 -0.20 -0.02 -0.16 0.25 0.21 0.28 19 1 0.02 -0.07 0.08 0.07 0.23 0.31 -0.06 -0.11 -0.38 20 1 0.15 0.14 0.37 -0.23 -0.11 -0.20 0.11 -0.02 -0.18 21 6 -0.04 -0.10 0.06 0.06 -0.05 0.05 0.08 0.03 0.03 22 1 -0.01 0.14 -0.04 -0.20 -0.02 0.16 -0.25 -0.21 0.28 23 1 -0.15 -0.14 0.37 -0.23 -0.11 0.20 -0.11 0.02 -0.18 24 1 -0.02 0.07 0.08 0.07 0.23 -0.31 0.06 0.11 -0.38 25 6 0.00 0.00 -0.10 -0.12 0.05 0.00 0.00 0.00 -0.06 26 1 0.46 -0.02 0.12 -0.04 -0.08 -0.02 0.28 -0.01 0.09 27 1 0.00 0.00 0.19 -0.36 -0.01 0.00 0.00 0.00 0.13 28 1 -0.46 0.02 0.12 -0.04 -0.08 0.02 -0.28 0.01 0.09 29 1 0.00 0.00 -0.06 -0.01 0.05 0.00 0.00 0.00 -0.02 30 1 -0.03 0.00 0.03 -0.13 -0.01 0.13 -0.02 0.01 0.01 31 1 0.00 0.01 -0.04 0.00 -0.08 -0.03 0.01 -0.01 -0.02 31 32 33 A' A' A" Frequencies -- 981.4713 1034.9796 1039.0803 Red. masses -- 2.4539 1.5607 1.4559 Frc consts -- 1.3927 0.9850 0.9262 IR Inten -- 22.3317 15.3240 0.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.07 -0.01 0.05 0.00 -0.01 -0.03 0.04 2 6 0.09 0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.07 3 6 -0.04 -0.03 -0.07 -0.01 0.05 0.00 0.01 0.03 0.04 4 6 0.05 0.06 0.11 0.03 -0.01 0.01 0.01 -0.01 -0.02 5 6 0.17 0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 0.04 6 6 0.05 0.06 -0.11 0.03 -0.01 -0.01 -0.01 0.01 -0.02 7 1 0.03 0.09 0.28 0.04 -0.21 -0.02 0.00 -0.09 -0.04 8 1 -0.22 -0.04 -0.27 -0.07 0.07 0.01 -0.03 -0.04 -0.06 9 1 0.10 -0.01 0.00 -0.12 -0.05 0.00 0.00 0.00 0.23 10 8 -0.17 -0.04 0.00 0.07 0.01 0.00 0.00 0.00 0.00 11 1 -0.02 0.06 0.00 -0.03 -0.05 0.00 0.00 0.00 0.01 12 1 0.03 0.09 -0.28 0.04 -0.21 0.02 0.00 0.09 -0.04 13 1 -0.22 -0.04 0.27 -0.07 0.07 -0.01 0.03 0.04 -0.06 14 1 0.04 -0.24 -0.16 -0.04 0.14 0.05 0.02 0.01 0.03 15 1 -0.03 -0.04 -0.11 -0.01 -0.07 -0.04 0.01 0.15 0.09 16 6 0.02 0.01 0.00 0.06 0.03 0.00 0.00 0.00 -0.07 17 6 -0.01 0.03 -0.02 0.00 0.04 -0.06 0.07 -0.05 0.04 18 1 -0.01 -0.10 -0.07 -0.09 -0.21 -0.20 -0.07 0.19 0.07 19 1 -0.03 -0.10 -0.04 -0.02 -0.11 0.03 0.10 0.29 0.26 20 1 0.08 0.05 0.12 0.06 0.07 0.25 -0.20 -0.12 -0.30 21 6 -0.01 0.03 0.02 0.00 0.04 0.06 -0.07 0.05 0.04 22 1 -0.01 -0.10 0.07 -0.09 -0.21 0.20 0.07 -0.19 0.07 23 1 0.08 0.05 -0.12 0.06 0.07 -0.25 0.20 0.12 -0.30 24 1 -0.03 -0.10 0.04 -0.02 -0.11 -0.03 -0.10 -0.29 0.26 25 6 -0.03 -0.04 0.00 -0.05 -0.08 0.00 0.00 0.00 -0.06 26 1 -0.13 0.10 0.02 -0.23 0.17 0.03 0.21 0.00 0.05 27 1 0.22 0.02 0.00 0.37 0.03 0.00 0.00 0.00 0.06 28 1 -0.13 0.10 -0.02 -0.23 0.17 -0.03 -0.21 0.00 0.05 29 1 0.09 -0.16 0.00 -0.02 -0.32 0.00 0.00 0.00 -0.02 30 1 0.04 -0.24 0.16 -0.04 0.14 -0.05 -0.02 -0.01 0.03 31 1 -0.03 -0.04 0.11 -0.01 -0.07 0.04 -0.01 -0.15 0.09 34 35 36 A' A' A" Frequencies -- 1046.7487 1063.2371 1095.0584 Red. masses -- 2.1782 1.8019 1.2648 Frc consts -- 1.4062 1.2002 0.8936 IR Inten -- 4.9437 0.2740 0.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.09 -0.04 0.11 0.00 0.03 -0.05 -0.01 2 6 -0.01 0.15 0.00 0.02 -0.10 0.00 0.00 0.00 0.03 3 6 -0.06 0.00 0.09 -0.04 0.11 0.00 -0.03 0.05 -0.01 4 6 0.03 -0.11 -0.05 0.06 -0.07 0.06 0.01 -0.05 0.04 5 6 0.06 0.13 0.00 0.03 0.02 0.00 0.00 0.00 -0.08 6 6 0.03 -0.11 0.05 0.06 -0.07 -0.06 -0.01 0.05 0.04 7 1 0.02 0.11 0.02 0.06 -0.19 0.00 -0.03 0.41 0.20 8 1 0.14 -0.31 -0.03 -0.04 -0.30 -0.24 0.02 0.15 0.11 9 1 -0.07 0.06 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.37 10 8 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 11 1 -0.27 -0.15 0.00 -0.06 -0.03 0.00 0.00 0.00 -0.01 12 1 0.02 0.11 -0.02 0.06 -0.19 0.00 0.03 -0.41 0.20 13 1 0.14 -0.31 0.03 -0.04 -0.30 0.24 -0.02 -0.15 0.11 14 1 0.20 -0.05 0.15 -0.05 0.32 0.12 -0.04 0.25 0.10 15 1 -0.06 0.26 -0.08 -0.04 0.15 0.08 -0.02 -0.15 -0.11 16 6 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.03 -0.01 -0.02 -0.03 -0.01 0.02 0.02 -0.02 0.00 18 1 -0.07 -0.03 -0.08 0.08 0.06 0.10 -0.03 0.04 0.00 19 1 0.03 0.06 0.12 -0.02 -0.03 -0.12 0.02 0.07 0.06 20 1 -0.06 -0.03 -0.05 0.03 0.00 -0.01 -0.05 -0.03 -0.10 21 6 0.03 -0.01 0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.00 22 1 -0.07 -0.03 0.08 0.08 0.06 -0.10 0.03 -0.04 0.00 23 1 -0.06 -0.03 0.05 0.03 0.00 0.01 0.05 0.03 -0.10 24 1 0.03 0.06 -0.12 -0.02 -0.03 0.12 -0.02 -0.07 0.06 25 6 -0.02 -0.07 0.00 0.02 0.06 0.00 0.00 0.00 -0.03 26 1 -0.15 0.11 0.02 0.13 -0.11 -0.02 0.10 0.00 0.03 27 1 0.26 0.01 0.00 -0.27 -0.02 0.00 0.00 0.00 0.05 28 1 -0.15 0.11 -0.02 0.13 -0.11 0.02 -0.10 0.00 0.03 29 1 -0.02 0.20 0.00 0.02 -0.21 0.00 0.00 0.00 -0.25 30 1 0.20 -0.05 -0.15 -0.05 0.32 -0.12 0.04 -0.25 0.10 31 1 -0.06 0.26 0.08 -0.04 0.15 -0.08 0.02 0.15 -0.11 37 38 39 A" A' A" Frequencies -- 1105.5617 1122.9619 1178.8937 Red. masses -- 1.8404 1.7216 1.4696 Frc consts -- 1.3253 1.2791 1.2033 IR Inten -- 0.0151 57.8845 4.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.08 0.08 0.01 0.00 0.03 -0.02 0.03 2 6 0.00 0.00 0.18 -0.10 -0.05 0.00 0.00 0.00 -0.07 3 6 -0.03 -0.09 -0.08 0.08 0.01 0.00 -0.03 0.02 0.03 4 6 0.00 0.06 0.00 -0.07 -0.01 0.00 0.07 -0.05 0.04 5 6 0.00 0.00 0.01 0.11 0.03 0.00 0.00 0.00 -0.12 6 6 0.00 -0.06 0.00 -0.07 -0.01 0.00 -0.07 0.05 0.04 7 1 0.02 -0.20 -0.15 -0.06 -0.02 -0.21 -0.05 -0.06 -0.17 8 1 0.01 0.29 0.21 0.12 -0.17 -0.03 0.03 0.26 0.20 9 1 0.00 0.00 -0.34 0.39 0.18 0.00 0.00 0.00 -0.31 10 8 0.00 0.00 0.01 -0.08 -0.02 0.00 0.00 0.00 0.02 11 1 0.00 0.00 -0.01 0.36 0.25 0.00 0.00 0.00 0.03 12 1 -0.02 0.20 -0.15 -0.06 -0.02 0.21 0.05 0.06 -0.17 13 1 -0.01 -0.29 0.21 0.12 -0.17 0.03 -0.03 -0.26 0.20 14 1 -0.02 -0.02 -0.04 -0.13 0.20 0.04 0.08 -0.18 -0.04 15 1 -0.03 -0.08 -0.08 0.07 -0.05 0.19 -0.04 0.44 0.18 16 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 17 6 0.03 -0.03 0.00 0.03 0.03 -0.02 -0.01 0.01 0.01 18 1 -0.05 0.05 -0.01 -0.08 -0.09 -0.12 0.02 0.00 0.02 19 1 0.04 0.10 0.10 0.01 0.00 0.11 -0.01 -0.02 -0.02 20 1 -0.08 -0.06 -0.11 -0.02 0.02 0.13 0.03 0.02 0.04 21 6 -0.03 0.03 0.00 0.03 0.03 0.02 0.01 -0.01 0.01 22 1 0.05 -0.05 -0.01 -0.08 -0.09 0.12 -0.02 0.00 0.02 23 1 0.08 0.06 -0.11 -0.02 0.02 -0.13 -0.03 -0.02 0.04 24 1 -0.04 -0.10 0.10 0.01 0.00 -0.11 0.01 0.02 -0.02 25 6 0.00 0.00 -0.04 0.01 -0.03 0.00 0.00 0.00 0.02 26 1 0.13 0.00 0.03 -0.05 0.05 0.01 -0.07 -0.01 -0.02 27 1 0.00 0.00 0.06 0.15 0.00 0.00 0.00 0.00 -0.07 28 1 -0.13 0.00 0.03 -0.05 0.05 -0.01 0.07 0.01 -0.02 29 1 0.00 0.00 0.50 -0.10 0.13 0.00 0.00 0.00 0.13 30 1 0.02 0.02 -0.04 -0.13 0.20 -0.04 -0.08 0.18 -0.04 31 1 0.03 0.08 -0.08 0.07 -0.05 -0.19 0.04 -0.44 0.18 40 41 42 A' A" A' Frequencies -- 1197.3927 1202.3188 1246.1762 Red. masses -- 1.4535 1.5461 1.8012 Frc consts -- 1.2279 1.3169 1.6480 IR Inten -- 26.8136 0.9348 2.9178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.06 0.04 0.02 0.08 0.02 0.01 2 6 0.04 0.08 0.00 0.00 0.00 -0.08 -0.10 -0.01 0.00 3 6 -0.02 -0.01 0.03 0.06 -0.04 0.02 0.08 0.02 -0.01 4 6 -0.01 -0.01 -0.03 -0.03 0.04 -0.05 -0.05 -0.02 0.01 5 6 0.01 0.04 0.00 0.00 0.00 0.08 0.09 -0.02 0.00 6 6 -0.01 -0.01 0.03 0.03 -0.04 -0.05 -0.05 -0.02 -0.01 7 1 0.01 -0.24 -0.16 0.03 -0.15 0.02 -0.06 0.25 0.02 8 1 0.03 0.05 0.08 -0.08 0.31 0.13 0.07 -0.03 0.03 9 1 0.30 0.19 0.00 0.00 0.00 -0.29 -0.23 -0.18 0.00 10 8 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 11 1 0.34 0.21 0.00 0.00 0.00 -0.01 -0.44 -0.25 0.00 12 1 0.01 -0.24 0.16 -0.03 0.15 0.02 -0.06 0.25 -0.02 13 1 0.03 0.05 -0.08 0.08 -0.31 0.13 0.07 -0.03 -0.03 14 1 0.03 -0.01 0.04 -0.01 0.39 0.25 -0.08 -0.06 -0.11 15 1 -0.01 -0.19 -0.19 0.05 0.00 0.08 0.07 -0.01 0.21 16 6 0.10 0.06 0.00 0.00 0.00 -0.09 0.13 0.08 0.00 17 6 -0.05 -0.04 0.02 -0.01 0.02 0.03 -0.04 -0.03 0.01 18 1 0.09 0.09 0.12 0.07 0.03 0.08 0.07 0.05 0.09 19 1 -0.03 -0.01 -0.18 -0.01 -0.01 -0.06 -0.03 -0.02 -0.18 20 1 0.04 -0.03 -0.16 0.06 0.03 -0.02 0.05 -0.02 -0.13 21 6 -0.05 -0.04 -0.02 0.01 -0.02 0.03 -0.04 -0.03 -0.01 22 1 0.09 0.09 -0.12 -0.07 -0.03 0.08 0.07 0.05 -0.09 23 1 0.04 -0.03 0.16 -0.06 -0.03 -0.02 0.05 -0.02 0.13 24 1 -0.03 -0.01 0.18 0.01 0.01 -0.06 -0.03 -0.02 0.18 25 6 -0.04 0.00 0.00 0.00 0.00 0.05 -0.04 -0.02 0.00 26 1 -0.05 0.03 0.01 -0.15 -0.01 -0.04 -0.09 0.06 0.02 27 1 0.00 0.01 0.00 0.00 0.00 -0.09 0.04 0.00 0.00 28 1 -0.05 0.03 -0.01 0.15 0.01 -0.04 -0.09 0.06 -0.02 29 1 0.05 -0.40 0.00 0.00 0.00 -0.21 -0.09 -0.36 0.00 30 1 0.03 -0.01 -0.04 0.01 -0.39 0.25 -0.08 -0.06 0.11 31 1 -0.01 -0.19 0.19 -0.05 0.00 0.08 0.07 -0.01 -0.21 43 44 45 A" A' A' Frequencies -- 1262.1392 1271.8993 1293.8762 Red. masses -- 2.4566 2.4651 1.4971 Frc consts -- 2.3057 2.3496 1.4766 IR Inten -- 2.5308 9.5721 4.9808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.00 -0.04 0.02 -0.02 0.02 -0.01 2 6 0.00 0.00 -0.08 0.04 -0.07 0.00 0.09 0.01 0.00 3 6 0.05 -0.03 0.02 0.00 -0.04 -0.02 -0.02 0.02 0.01 4 6 -0.01 0.00 -0.02 0.01 0.04 0.02 -0.06 0.00 0.00 5 6 0.00 0.00 0.02 -0.06 -0.04 0.00 0.13 -0.03 0.00 6 6 0.01 0.00 -0.02 0.01 0.04 -0.02 -0.06 0.00 0.00 7 1 0.02 -0.18 -0.06 0.00 0.10 0.10 -0.04 -0.11 -0.17 8 1 -0.05 0.14 0.05 -0.05 -0.13 -0.15 0.06 0.03 0.06 9 1 0.00 0.00 -0.19 -0.04 -0.03 0.00 -0.10 -0.15 0.00 10 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.04 0.00 11 1 0.00 0.00 0.00 0.12 0.06 0.00 -0.44 -0.24 0.00 12 1 -0.02 0.18 -0.06 0.00 0.10 -0.10 -0.04 -0.11 0.17 13 1 0.05 -0.14 0.05 -0.05 -0.13 0.15 0.06 0.03 -0.06 14 1 0.01 0.07 0.07 0.01 0.22 0.13 0.02 0.16 0.09 15 1 0.05 0.09 0.14 0.00 0.02 0.01 0.01 -0.42 -0.22 16 6 0.00 0.00 0.30 -0.10 0.27 0.00 -0.09 0.00 0.00 17 6 0.01 0.00 -0.08 0.03 -0.09 0.00 0.02 0.00 -0.01 18 1 -0.13 -0.16 -0.21 -0.12 0.19 0.03 -0.04 0.02 -0.02 19 1 -0.02 -0.10 0.04 0.06 0.22 0.03 0.02 0.04 0.08 20 1 -0.12 -0.02 0.01 -0.15 -0.12 -0.23 -0.05 -0.01 0.04 21 6 -0.01 0.00 -0.08 0.03 -0.09 0.00 0.02 0.00 0.01 22 1 0.13 0.16 -0.21 -0.12 0.19 -0.03 -0.04 0.02 0.02 23 1 0.12 0.02 0.01 -0.15 -0.12 0.23 -0.05 -0.01 -0.04 24 1 0.02 0.10 0.04 0.06 0.22 -0.03 0.02 0.04 -0.08 25 6 0.00 0.00 -0.10 0.02 -0.09 0.00 0.01 0.01 0.00 26 1 0.30 0.05 0.09 -0.07 0.19 0.09 0.07 -0.03 0.01 27 1 0.00 0.00 0.24 0.33 0.00 0.00 0.09 0.02 0.00 28 1 -0.30 -0.05 0.09 -0.07 0.19 -0.09 0.07 -0.03 -0.01 29 1 0.00 0.00 -0.38 0.04 0.04 0.00 0.08 -0.04 0.00 30 1 -0.01 -0.07 0.07 0.01 0.22 -0.13 0.02 0.16 -0.09 31 1 -0.05 -0.09 0.14 0.00 0.02 -0.01 0.01 -0.42 0.22 46 47 48 A' A" A' Frequencies -- 1309.0710 1329.9515 1346.7740 Red. masses -- 1.4380 1.3114 1.3544 Frc consts -- 1.4519 1.3667 1.4474 IR Inten -- 1.4892 0.0573 0.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.07 -0.04 -0.04 -0.03 0.03 2 6 0.02 0.07 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 3 6 0.01 -0.05 0.00 -0.04 -0.07 -0.04 -0.04 -0.03 -0.03 4 6 -0.02 0.05 0.00 0.02 0.01 0.01 0.00 0.01 0.01 5 6 -0.05 -0.05 0.00 0.00 0.00 0.03 0.06 -0.01 0.00 6 6 -0.02 0.05 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.01 7 1 -0.03 0.22 0.08 -0.03 0.22 0.08 0.02 -0.25 -0.12 8 1 -0.01 -0.29 -0.21 0.07 -0.26 -0.10 -0.03 0.22 0.11 9 1 -0.08 -0.07 0.00 0.00 0.00 -0.04 0.09 0.00 0.00 10 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 11 1 0.06 0.03 0.00 0.00 0.00 0.00 -0.19 -0.10 0.00 12 1 -0.03 0.22 -0.08 0.03 -0.22 0.08 0.02 -0.25 0.12 13 1 -0.01 -0.29 0.21 -0.07 0.26 -0.10 -0.03 0.22 -0.11 14 1 0.00 0.34 0.22 0.02 0.30 0.20 0.03 0.11 0.07 15 1 0.02 -0.19 -0.12 -0.06 0.28 0.06 -0.05 0.15 0.04 16 6 0.11 -0.05 0.00 0.00 0.00 0.04 0.11 0.04 0.00 17 6 -0.03 0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 18 1 0.07 -0.04 0.02 -0.02 -0.05 -0.03 0.04 0.00 0.03 19 1 -0.03 -0.07 -0.07 0.00 -0.02 -0.01 -0.01 0.01 -0.07 20 1 0.08 0.03 0.05 0.00 0.00 -0.04 0.07 0.00 -0.03 21 6 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 22 1 0.07 -0.04 -0.02 0.02 0.05 -0.03 0.04 0.00 -0.03 23 1 0.08 0.03 -0.05 0.00 0.00 -0.04 0.07 0.00 0.03 24 1 -0.03 -0.07 0.07 0.00 0.02 -0.01 -0.01 0.01 0.07 25 6 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 26 1 -0.03 -0.03 -0.02 0.03 -0.01 0.00 -0.13 0.08 -0.01 27 1 -0.06 0.01 0.00 0.00 0.00 -0.02 -0.08 -0.03 0.00 28 1 -0.03 -0.03 0.02 -0.03 0.01 0.00 -0.13 0.08 0.01 29 1 0.02 0.29 0.00 0.00 0.00 0.50 -0.01 0.68 0.00 30 1 0.00 0.34 -0.22 -0.02 -0.30 0.20 0.03 0.11 -0.07 31 1 0.02 -0.19 0.12 0.06 -0.28 0.06 -0.05 0.15 -0.04 49 50 51 A" A" A" Frequencies -- 1369.4476 1373.8534 1379.2275 Red. masses -- 1.8422 1.4166 1.4118 Frc consts -- 2.0355 1.5753 1.5823 IR Inten -- 1.9954 0.2457 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.07 -0.01 0.05 -0.05 -0.01 0.04 -0.01 2 6 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 0.00 3 6 -0.03 0.02 0.07 0.01 -0.05 -0.05 0.01 -0.04 -0.01 4 6 0.01 0.08 -0.12 0.02 0.03 -0.01 -0.02 0.09 0.00 5 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.13 6 6 -0.01 -0.08 -0.12 -0.02 -0.03 -0.01 0.02 -0.09 0.00 7 1 -0.06 0.36 0.25 -0.03 0.19 0.01 0.01 0.17 0.13 8 1 -0.03 0.20 0.05 -0.02 -0.12 -0.07 0.04 0.25 0.22 9 1 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 0.77 10 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.06 -0.36 0.25 0.03 -0.19 0.01 -0.01 -0.17 0.13 13 1 0.03 -0.20 0.05 0.02 0.12 -0.07 -0.04 -0.25 0.22 14 1 0.06 -0.36 -0.12 0.01 -0.09 -0.08 0.03 0.03 0.04 15 1 -0.02 0.04 -0.12 -0.01 0.35 0.25 0.01 0.08 0.08 16 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 17 6 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.01 0.04 0.01 0.01 0.04 0.02 -0.02 -0.03 -0.02 19 1 0.00 0.01 0.03 0.00 0.02 0.01 0.00 -0.03 -0.02 20 1 0.00 0.00 0.09 0.00 -0.01 0.01 -0.02 0.00 -0.03 21 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 -0.04 0.01 -0.01 -0.04 0.02 0.02 0.03 -0.02 23 1 0.00 0.00 0.09 0.00 0.01 0.01 0.02 0.00 -0.03 24 1 0.00 -0.01 0.03 0.00 -0.02 0.01 0.00 0.03 -0.02 25 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 27 1 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.01 28 1 -0.02 0.00 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 29 1 0.00 0.00 0.24 0.00 0.00 -0.65 0.00 0.00 -0.06 30 1 -0.06 0.36 -0.12 -0.01 0.09 -0.08 -0.03 -0.03 0.04 31 1 0.02 -0.04 -0.12 0.01 -0.35 0.25 -0.01 -0.08 0.08 52 53 54 A' A' A" Frequencies -- 1389.5250 1396.5529 1412.2748 Red. masses -- 1.6376 1.4097 1.2421 Frc consts -- 1.8629 1.6199 1.4596 IR Inten -- 2.2937 0.2289 9.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.02 0.00 -0.05 0.05 0.00 -0.01 0.01 2 6 -0.02 0.10 0.00 0.01 0.07 0.00 0.00 0.00 0.01 3 6 0.00 -0.09 -0.02 0.00 -0.05 -0.05 0.00 0.01 0.01 4 6 0.00 0.09 -0.03 0.01 -0.08 0.06 0.00 0.00 -0.01 5 6 0.04 -0.06 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 6 6 0.00 0.09 0.03 0.01 -0.08 -0.06 0.00 0.00 -0.01 7 1 0.03 -0.34 -0.12 -0.02 0.20 0.15 0.00 0.01 0.00 8 1 0.04 -0.12 -0.08 -0.02 0.32 0.17 -0.01 0.00 -0.01 9 1 0.00 -0.08 0.00 0.32 0.19 0.00 0.00 0.00 -0.07 10 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.19 -0.10 0.00 -0.10 -0.05 0.00 0.00 0.00 0.00 12 1 0.03 -0.34 0.12 -0.02 0.20 -0.15 0.00 -0.01 0.00 13 1 0.04 -0.12 0.08 -0.02 0.32 -0.17 0.01 0.00 -0.01 14 1 0.00 0.12 0.09 -0.04 0.34 0.15 -0.01 -0.07 -0.04 15 1 -0.02 0.36 0.16 -0.01 0.09 0.06 0.00 0.00 -0.03 16 6 -0.04 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 17 6 0.02 0.01 0.01 0.00 -0.01 -0.01 0.04 0.04 0.08 18 1 -0.04 -0.02 -0.03 0.01 0.05 0.02 -0.24 -0.24 -0.19 19 1 0.00 -0.06 -0.01 0.00 0.01 0.04 0.02 -0.22 -0.35 20 1 -0.08 -0.01 -0.02 -0.01 0.00 0.08 -0.19 -0.04 -0.34 21 6 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.04 -0.04 0.08 22 1 -0.04 -0.02 0.03 0.01 0.05 -0.02 0.24 0.24 -0.19 23 1 -0.08 -0.01 0.02 -0.01 0.00 -0.08 0.19 0.04 -0.34 24 1 0.00 -0.06 0.01 0.00 0.01 -0.04 -0.02 0.22 -0.35 25 6 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 26 1 -0.02 -0.01 -0.03 0.09 -0.05 0.02 -0.01 -0.02 -0.01 27 1 -0.08 -0.02 0.00 0.08 0.03 0.00 0.00 0.00 -0.04 28 1 -0.02 -0.01 0.03 0.09 -0.05 -0.02 0.01 0.02 -0.01 29 1 -0.01 -0.44 0.00 0.02 -0.22 0.00 0.00 0.00 0.00 30 1 0.00 0.12 -0.09 -0.04 0.34 -0.15 0.01 0.07 -0.04 31 1 -0.02 0.36 -0.16 -0.01 0.09 -0.06 0.00 0.00 -0.03 55 56 57 A' A' A' Frequencies -- 1413.4928 1428.8070 1444.2683 Red. masses -- 1.2527 1.2520 1.2264 Frc consts -- 1.4747 1.5060 1.5072 IR Inten -- 13.3439 40.3166 7.2063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.01 0.00 -0.01 2 6 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.01 0.00 0.00 0.03 0.02 0.01 0.00 0.01 4 6 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.06 -0.10 0.00 -0.01 -0.01 0.00 6 6 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 7 1 -0.01 0.09 0.04 0.01 0.00 0.10 0.00 0.01 0.02 8 1 0.00 0.05 0.03 0.06 -0.15 -0.06 0.02 -0.04 -0.01 9 1 0.04 0.03 0.00 0.75 0.31 0.00 0.07 0.03 0.00 10 8 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 -0.38 -0.19 0.00 -0.04 -0.02 0.00 12 1 -0.01 0.09 -0.04 0.01 0.00 -0.10 0.00 0.01 -0.02 13 1 0.00 0.05 -0.03 0.06 -0.15 0.06 0.02 -0.04 0.01 14 1 -0.02 0.06 0.02 0.04 -0.13 -0.05 -0.01 -0.03 -0.02 15 1 0.01 -0.09 -0.04 0.00 -0.05 0.00 0.01 -0.01 -0.02 16 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.03 0.03 0.04 0.00 0.00 0.01 -0.03 -0.04 -0.06 18 1 -0.16 -0.11 -0.11 -0.01 -0.03 -0.02 0.19 0.20 0.15 19 1 0.01 -0.15 -0.18 0.00 -0.01 -0.02 -0.01 0.20 0.27 20 1 -0.16 -0.03 -0.17 0.00 0.00 -0.05 0.17 0.03 0.28 21 6 0.03 0.03 -0.04 0.00 0.00 -0.01 -0.03 -0.04 0.06 22 1 -0.16 -0.11 0.11 -0.01 -0.03 0.02 0.19 0.20 -0.15 23 1 -0.16 -0.03 0.17 0.00 0.00 0.05 0.17 0.03 -0.28 24 1 0.01 -0.15 0.18 0.00 -0.01 0.02 -0.01 0.20 -0.27 25 6 0.11 -0.01 0.00 -0.01 0.00 0.00 0.08 -0.01 0.00 26 1 -0.39 0.13 -0.17 0.03 0.00 0.02 -0.28 0.11 -0.11 27 1 -0.43 -0.12 0.00 0.03 0.01 0.00 -0.32 -0.10 0.00 28 1 -0.39 0.13 0.17 0.03 0.00 -0.02 -0.28 0.11 0.11 29 1 0.02 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.10 0.00 30 1 -0.02 0.06 -0.02 0.04 -0.13 0.05 -0.01 -0.03 0.02 31 1 0.01 -0.09 0.04 0.00 -0.05 0.00 0.01 -0.01 0.02 58 59 60 A" A" A' Frequencies -- 1490.6102 1503.7449 1504.7104 Red. masses -- 1.0907 1.0533 1.0921 Frc consts -- 1.4278 1.4034 1.4569 IR Inten -- 4.6021 1.3047 13.1749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 4 6 0.04 -0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 -0.04 0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.04 7 1 -0.03 -0.27 0.41 0.00 0.02 -0.03 -0.03 -0.23 0.43 8 1 0.48 -0.06 0.12 -0.03 0.01 0.00 0.47 -0.04 0.13 9 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.09 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.04 0.00 12 1 0.03 0.27 0.41 0.00 -0.02 -0.03 -0.03 -0.23 -0.43 13 1 -0.48 0.06 0.12 0.03 -0.01 0.00 0.47 -0.04 -0.13 14 1 -0.06 0.01 -0.03 -0.15 0.01 -0.04 0.07 -0.01 0.03 15 1 0.00 0.05 -0.04 0.01 0.10 -0.13 0.00 -0.06 0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 18 1 -0.02 0.01 0.00 -0.23 -0.06 -0.11 -0.01 -0.01 -0.01 19 1 0.00 0.01 -0.01 0.06 0.39 -0.20 0.00 0.02 -0.02 20 1 0.00 0.00 0.01 0.35 0.05 0.00 0.02 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 22 1 0.02 -0.01 0.00 0.23 0.06 -0.11 -0.01 -0.01 0.01 23 1 0.00 0.00 0.01 -0.35 -0.05 0.00 0.02 0.00 0.00 24 1 0.00 -0.01 -0.01 -0.06 -0.39 -0.20 0.00 0.02 0.02 25 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.08 0.14 0.02 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.00 0.00 0.24 0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.08 -0.14 0.02 0.00 0.00 0.00 29 1 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.01 0.03 0.00 30 1 0.06 -0.01 -0.03 0.15 -0.01 -0.04 0.07 -0.01 -0.03 31 1 0.00 -0.05 -0.04 -0.01 -0.10 -0.13 0.00 -0.06 -0.06 61 62 63 A' A" A" Frequencies -- 1509.6360 1510.7815 1515.9337 Red. masses -- 1.0434 1.0811 1.0492 Frc consts -- 1.4010 1.4538 1.4206 IR Inten -- 0.9957 2.2723 0.1180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.01 0.01 -0.01 4 6 0.00 0.00 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 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.02 -0.01 -0.01 0.06 0.00 -0.01 0.00 8 1 0.02 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 12 1 0.00 0.00 -0.02 0.01 0.01 0.06 0.00 0.01 0.00 13 1 0.02 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.41 -0.06 0.09 0.14 0.02 0.06 15 1 0.00 -0.02 -0.01 -0.02 -0.21 0.37 -0.01 -0.10 0.13 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.02 -0.02 -0.01 0.00 0.01 0.03 -0.03 0.00 18 1 0.22 -0.02 0.09 0.01 -0.11 -0.03 -0.32 0.33 -0.03 19 1 -0.05 -0.28 0.19 0.01 0.09 0.00 0.04 0.06 -0.28 20 1 -0.22 -0.03 -0.06 0.12 0.02 -0.09 -0.11 -0.02 0.31 21 6 0.00 0.02 0.02 0.01 0.00 0.01 -0.03 0.03 0.00 22 1 0.22 -0.02 -0.09 -0.01 0.11 -0.03 0.32 -0.33 -0.03 23 1 -0.22 -0.03 0.06 -0.12 -0.02 -0.09 0.11 0.02 0.31 24 1 -0.05 -0.28 -0.19 -0.01 -0.09 0.00 -0.04 -0.06 -0.28 25 6 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 26 1 0.17 0.35 0.28 -0.10 0.17 0.02 0.07 -0.13 -0.02 27 1 -0.27 -0.09 0.00 0.00 0.00 0.29 0.00 0.00 -0.21 28 1 0.17 0.35 -0.28 0.10 -0.17 0.02 -0.07 0.13 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 30 1 0.00 0.01 0.00 -0.41 0.06 0.09 -0.14 -0.02 0.06 31 1 0.00 -0.02 0.01 0.02 0.21 0.37 0.01 0.10 0.13 64 65 66 A' A" A' Frequencies -- 1523.7326 1532.5458 1535.5971 Red. masses -- 1.0900 1.0504 1.0612 Frc consts -- 1.4910 1.4535 1.4743 IR Inten -- 3.6792 6.1240 4.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.00 0.01 0.00 0.01 -0.01 -0.01 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.03 0.01 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.03 -0.07 0.00 0.01 -0.01 0.00 0.00 0.01 8 1 -0.08 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 0.00 0.03 0.07 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 -0.08 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 14 1 0.44 -0.03 0.12 -0.08 0.03 -0.01 -0.16 0.05 -0.02 15 1 -0.03 -0.22 0.41 0.00 0.08 -0.06 0.01 0.07 -0.14 16 6 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 17 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.02 18 1 -0.04 -0.05 -0.04 -0.04 0.20 0.05 -0.04 -0.27 -0.11 19 1 0.02 0.11 -0.03 -0.01 -0.18 -0.05 0.03 0.30 -0.02 20 1 0.12 0.02 -0.01 -0.24 -0.03 0.14 0.36 0.05 -0.17 21 6 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 22 1 -0.04 -0.05 0.04 0.04 -0.20 0.05 -0.04 -0.27 0.11 23 1 0.12 0.02 0.01 0.24 0.03 0.14 0.36 0.05 0.17 24 1 0.02 0.11 0.03 0.01 0.18 -0.05 0.03 0.30 0.02 25 6 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 0.00 26 1 0.04 0.10 0.07 -0.22 0.34 0.04 0.11 0.21 0.17 27 1 -0.10 -0.03 0.00 0.00 0.00 0.56 -0.18 -0.06 0.00 28 1 0.04 0.10 -0.07 0.22 -0.34 0.04 0.11 0.21 -0.17 29 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 30 1 0.44 -0.03 -0.12 0.08 -0.03 -0.01 -0.16 0.05 0.02 31 1 -0.03 -0.22 -0.41 0.00 -0.08 -0.06 0.01 0.07 0.14 67 68 69 A' A' A" Frequencies -- 1545.8151 2993.2066 3046.0952 Red. masses -- 1.0583 1.0811 1.0577 Frc consts -- 1.4899 5.7065 5.7821 IR Inten -- 19.3994 16.2737 0.0128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.04 -0.01 -0.01 2 6 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.15 0.01 0.01 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.01 0.01 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.02 14 1 0.05 0.02 0.03 0.00 0.00 0.00 -0.07 -0.09 0.16 15 1 0.00 -0.02 0.05 -0.11 0.00 0.00 0.54 0.02 0.01 16 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.32 -0.31 0.03 0.00 0.00 0.00 0.08 0.06 -0.15 19 1 -0.04 -0.06 0.30 -0.02 0.00 0.00 -0.24 0.04 -0.01 20 1 0.07 0.01 -0.32 0.00 -0.01 0.00 0.04 -0.21 0.02 21 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.32 -0.31 -0.03 0.00 0.00 0.00 -0.08 -0.06 -0.15 23 1 0.07 0.01 0.32 0.00 -0.01 0.00 -0.04 0.21 0.02 24 1 -0.04 -0.06 -0.30 -0.02 0.00 0.00 0.24 -0.04 -0.01 25 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.12 -0.19 -0.17 0.01 0.01 -0.01 0.01 0.01 -0.03 27 1 0.17 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 28 1 -0.12 -0.19 0.17 0.01 0.01 0.01 -0.01 -0.01 -0.03 29 1 0.00 -0.03 0.00 0.98 0.02 0.00 0.00 0.00 0.00 30 1 0.05 0.02 -0.03 0.00 0.00 0.00 0.07 0.09 0.16 31 1 0.00 -0.02 -0.05 -0.11 0.00 0.00 -0.54 -0.02 0.01 70 71 72 A" A' A' Frequencies -- 3047.2136 3047.4240 3049.8045 Red. masses -- 1.0447 1.0527 1.0406 Frc consts -- 5.7155 5.7598 5.7028 IR Inten -- 29.6557 0.8908 34.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.15 0.01 0.01 -0.12 -0.01 0.00 -0.07 0.00 0.00 8 1 -0.02 -0.03 0.04 0.01 0.01 -0.01 0.00 0.01 -0.01 9 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 -0.01 0.01 -0.12 -0.01 0.00 -0.07 0.00 0.00 13 1 0.02 0.03 0.04 0.01 0.01 0.01 0.00 0.01 0.01 14 1 -0.03 -0.04 0.06 -0.05 -0.07 0.12 -0.04 -0.06 0.10 15 1 0.32 0.01 0.01 0.47 0.02 0.01 0.25 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.02 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.02 18 1 -0.12 -0.10 0.23 0.04 0.03 -0.08 -0.13 -0.11 0.26 19 1 0.40 -0.06 0.02 -0.16 0.02 -0.01 0.42 -0.06 0.02 20 1 -0.07 0.34 -0.03 0.02 -0.12 0.01 -0.07 0.36 -0.03 21 6 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.02 22 1 0.12 0.10 0.23 0.04 0.03 0.08 -0.13 -0.11 -0.26 23 1 0.07 -0.34 -0.03 0.02 -0.12 -0.01 -0.07 0.36 0.03 24 1 -0.40 0.06 0.02 -0.16 0.02 0.01 0.42 -0.06 -0.02 25 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.01 -0.02 -0.13 -0.15 0.28 0.00 0.01 -0.01 27 1 0.00 0.00 0.00 -0.07 0.35 0.00 0.01 -0.04 0.00 28 1 -0.01 -0.01 -0.02 -0.13 -0.15 -0.28 0.00 0.01 0.01 29 1 0.00 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 30 1 0.03 0.04 0.06 -0.05 -0.07 -0.12 -0.04 -0.06 -0.10 31 1 -0.32 -0.01 0.01 0.47 0.02 -0.01 0.25 0.01 -0.01 73 74 75 A" A' A' Frequencies -- 3052.8438 3055.4679 3057.6138 Red. masses -- 1.0613 1.0523 1.0536 Frc consts -- 5.8276 5.7880 5.8034 IR Inten -- 6.4953 0.0282 69.6630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 4 6 0.04 -0.01 -0.03 -0.03 0.01 0.02 -0.02 0.01 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.04 0.01 -0.03 -0.03 0.01 -0.02 -0.02 0.01 -0.02 7 1 0.57 0.03 0.02 0.44 0.03 0.01 0.36 0.02 0.01 8 1 -0.12 -0.17 0.28 -0.09 -0.12 0.20 -0.09 -0.14 0.22 9 1 0.00 0.00 0.00 -0.06 0.11 0.00 -0.06 0.11 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.57 -0.03 0.02 0.44 0.03 -0.01 0.36 0.02 -0.01 13 1 0.12 0.17 0.28 -0.09 -0.12 -0.20 -0.09 -0.14 -0.22 14 1 0.04 0.05 -0.10 0.01 0.01 -0.02 -0.06 -0.08 0.14 15 1 -0.17 -0.01 0.00 -0.18 -0.01 -0.01 0.31 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.01 0.01 -0.02 -0.03 -0.02 0.06 0.02 0.02 -0.04 19 1 -0.04 0.01 0.00 0.11 -0.02 0.01 -0.10 0.01 -0.01 20 1 0.01 -0.04 0.00 -0.02 0.08 -0.01 0.01 -0.07 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.01 -0.01 -0.02 -0.03 -0.02 -0.06 0.02 0.02 0.04 23 1 -0.01 0.04 0.00 -0.02 0.08 0.01 0.01 -0.07 0.00 24 1 0.04 -0.01 0.00 0.11 -0.02 -0.01 -0.10 0.01 0.01 25 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 26 1 -0.01 -0.01 0.01 -0.13 -0.14 0.27 0.11 0.12 -0.23 27 1 0.00 0.00 0.00 -0.08 0.38 0.00 0.08 -0.34 0.00 28 1 0.01 0.01 0.01 -0.13 -0.14 -0.27 0.11 0.12 0.23 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 30 1 -0.04 -0.05 -0.10 0.01 0.01 0.02 -0.06 -0.08 -0.14 31 1 0.17 0.01 0.00 -0.18 -0.01 0.01 0.31 0.01 -0.01 76 77 78 A' A" A' Frequencies -- 3101.7583 3114.5784 3116.4087 Red. masses -- 1.0870 1.1001 1.0998 Frc consts -- 6.1619 6.2875 6.2932 IR Inten -- 44.5270 28.4533 11.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 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 0.01 -0.01 -0.01 -0.01 0.02 4 6 0.01 0.00 0.00 -0.04 -0.03 -0.04 0.04 0.03 0.04 5 6 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.00 0.04 0.03 -0.04 0.04 0.03 -0.04 7 1 -0.13 -0.01 -0.01 -0.33 -0.01 -0.02 -0.32 -0.01 -0.02 8 1 0.01 0.01 -0.02 -0.19 -0.30 0.49 -0.18 -0.29 0.47 9 1 -0.44 0.87 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 -0.01 0.01 0.33 0.01 -0.02 -0.32 -0.01 0.02 13 1 0.01 0.01 0.02 0.19 0.30 0.49 -0.18 -0.29 -0.47 14 1 0.02 0.02 -0.04 -0.04 -0.06 0.11 0.07 0.11 -0.19 15 1 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.04 19 1 0.01 0.00 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.04 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 24 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.02 0.02 0.04 0.04 0.06 0.11 0.07 0.11 0.19 31 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 79 80 81 A" A' A" Frequencies -- 3118.8630 3120.4353 3125.0852 Red. masses -- 1.0970 1.0986 1.1018 Frc consts -- 6.2871 6.3023 6.3397 IR Inten -- 12.1933 40.1459 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 -0.04 0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.02 0.01 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 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 1 0.11 0.00 0.00 -0.17 -0.01 -0.01 0.00 0.00 0.00 8 1 0.02 0.04 -0.06 -0.05 -0.08 0.13 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.11 0.00 0.00 -0.17 -0.01 0.01 0.00 0.00 0.00 13 1 -0.02 -0.04 -0.06 -0.05 -0.08 -0.13 0.00 0.00 0.00 14 1 -0.18 -0.29 0.51 -0.17 -0.27 0.47 0.00 0.00 0.00 15 1 -0.22 0.00 -0.01 -0.23 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.05 -0.05 0.00 18 1 0.07 0.05 -0.14 -0.05 -0.04 0.11 0.00 -0.02 0.01 19 1 0.08 -0.01 0.01 -0.08 0.01 -0.01 -0.46 0.06 -0.02 20 1 -0.02 0.08 0.00 0.02 -0.07 0.00 -0.09 0.52 -0.04 21 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.05 0.05 0.00 22 1 -0.07 -0.05 -0.14 -0.05 -0.04 -0.11 0.00 0.02 0.01 23 1 0.02 -0.08 0.00 0.02 -0.07 0.00 0.09 -0.52 -0.04 24 1 -0.08 0.01 0.01 -0.08 0.01 0.01 0.46 -0.06 -0.02 25 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 26 1 -0.03 -0.03 0.06 0.04 0.03 -0.08 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.05 0.20 0.00 0.00 0.00 0.00 28 1 0.03 0.03 0.06 0.04 0.03 0.08 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 30 1 0.18 0.29 0.51 -0.17 -0.27 -0.47 0.00 0.00 0.00 31 1 0.22 0.00 -0.01 -0.23 0.00 0.02 0.00 0.00 0.00 82 83 84 A' A' A" Frequencies -- 3128.6829 3132.0604 3143.1579 Red. masses -- 1.1010 1.0998 1.1018 Frc consts -- 6.3497 6.3567 6.4134 IR Inten -- 30.6087 59.9009 8.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.02 -0.03 0.05 -0.04 -0.07 0.11 -0.03 -0.05 0.08 15 1 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.04 -0.04 0.00 -0.02 0.02 0.00 0.01 0.01 -0.01 18 1 -0.01 -0.02 0.04 0.00 0.01 -0.02 -0.05 -0.04 0.10 19 1 -0.40 0.05 -0.02 0.24 -0.03 0.01 -0.05 0.01 0.00 20 1 -0.07 0.43 -0.03 0.04 -0.28 0.02 0.01 -0.04 0.00 21 6 0.04 -0.04 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.01 22 1 -0.01 -0.02 -0.04 0.00 0.01 0.02 0.05 0.04 0.10 23 1 -0.07 0.43 0.03 0.04 -0.28 -0.02 -0.01 0.04 0.00 24 1 -0.40 0.05 0.02 0.24 -0.03 -0.01 0.05 -0.01 0.00 25 6 0.01 0.05 0.00 0.01 0.07 0.00 0.00 0.00 0.09 26 1 -0.10 -0.09 0.20 -0.15 -0.14 0.30 0.28 0.29 -0.55 27 1 0.09 -0.38 0.00 0.15 -0.61 0.00 0.00 0.00 0.02 28 1 -0.10 -0.09 -0.20 -0.15 -0.14 -0.30 -0.28 -0.29 -0.55 29 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.03 -0.05 -0.04 -0.07 -0.11 0.03 0.05 0.08 31 1 -0.06 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 85 86 87 A" A' A' Frequencies -- 3147.3212 3148.2447 3830.2083 Red. masses -- 1.0991 1.0988 1.0656 Frc consts -- 6.4144 6.4168 9.2108 IR Inten -- 41.3719 17.8263 16.6361 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.84 0.00 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.09 0.15 0.05 0.08 -0.14 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.03 -0.04 0.03 0.03 -0.04 0.00 0.00 0.00 18 1 -0.25 -0.20 0.50 -0.25 -0.21 0.51 0.00 0.00 0.00 19 1 -0.21 0.04 -0.02 -0.19 0.04 -0.02 0.00 0.00 0.00 20 1 0.05 -0.20 0.01 0.05 -0.24 0.01 0.00 0.00 0.00 21 6 -0.03 -0.03 -0.04 0.03 0.03 0.04 0.00 0.00 0.00 22 1 0.25 0.20 0.50 -0.25 -0.21 -0.51 0.00 0.00 0.00 23 1 -0.05 0.20 0.01 0.05 -0.24 -0.01 0.00 0.00 0.00 24 1 0.21 -0.04 -0.02 -0.19 0.04 0.02 0.00 0.00 0.00 25 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.07 -0.07 0.13 -0.01 -0.01 0.02 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 28 1 0.07 0.07 0.13 -0.01 -0.01 -0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.09 0.15 0.05 0.08 0.14 0.00 0.00 0.00 31 1 0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 156.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 907.905402683.658992876.95255 X 0.04028 0.00000 0.99919 Y 0.99919 0.00000 -0.04028 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09540 0.03227 0.03011 Rotational constants (GHZ): 1.98781 0.67249 0.62731 Zero-point vibrational energy 758883.6 (Joules/Mol) 181.37754 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.88 115.42 247.25 273.99 293.75 (Kelvin) 302.86 377.23 391.26 404.04 414.86 491.67 521.38 554.39 582.24 587.33 640.07 687.29 708.91 759.48 966.22 1110.99 1131.13 1179.68 1214.30 1329.41 1352.70 1354.57 1371.69 1375.00 1383.93 1412.12 1489.10 1495.00 1506.04 1529.76 1575.54 1590.65 1615.69 1696.16 1722.78 1729.87 1792.97 1815.93 1829.98 1861.60 1883.46 1913.50 1937.71 1970.33 1976.67 1984.40 1999.21 2009.33 2031.95 2033.70 2055.73 2077.98 2144.65 2163.55 2164.94 2172.03 2173.67 2181.09 2192.31 2204.99 2209.38 2224.08 4306.55 4382.65 4384.26 4384.56 4387.98 4392.36 4396.13 4399.22 4462.73 4481.18 4483.81 4487.34 4489.60 4496.30 4501.47 4506.33 4522.30 4528.29 4529.62 5510.81 Zero-point correction= 0.289044 (Hartree/Particle) Thermal correction to Energy= 0.301426 Thermal correction to Enthalpy= 0.302370 Thermal correction to Gibbs Free Energy= 0.250769 Sum of electronic and zero-point Energies= -466.838438 Sum of electronic and thermal Energies= -466.826056 Sum of electronic and thermal Enthalpies= -466.825112 Sum of electronic and thermal Free Energies= -466.876713 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 189.147 48.840 108.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.328 Vibrational 187.370 42.878 37.228 Vibration 1 0.593 1.986 7.271 Vibration 2 0.600 1.963 3.886 Vibration 3 0.626 1.877 2.415 Vibration 4 0.634 1.853 2.224 Vibration 5 0.640 1.834 2.095 Vibration 6 0.643 1.825 2.039 Vibration 7 0.669 1.742 1.647 Vibration 8 0.675 1.725 1.584 Vibration 9 0.680 1.709 1.529 Vibration 10 0.685 1.695 1.484 Vibration 11 0.721 1.592 1.204 Vibration 12 0.736 1.550 1.112 Vibration 13 0.754 1.502 1.018 Vibration 14 0.770 1.460 0.946 Vibration 15 0.773 1.452 0.933 Vibration 16 0.804 1.372 0.811 Vibration 17 0.834 1.300 0.716 Vibration 18 0.848 1.266 0.677 Vibration 19 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.451425-115 -115.345415 -265.592633 Total V=0 0.402797D+18 17.605086 40.537209 Vib (Bot) 0.621032-129 -129.206886 -297.509849 Vib (Bot) 1 0.142768D+02 1.154631 2.658637 Vib (Bot) 2 0.256721D+01 0.409461 0.942819 Vib (Bot) 3 0.117199D+01 0.068924 0.158704 Vib (Bot) 4 0.105082D+01 0.021527 0.049569 Vib (Bot) 5 0.975057D+00 -0.010970 -0.025260 Vib (Bot) 6 0.943376D+00 -0.025315 -0.058291 Vib (Bot) 7 0.740015D+00 -0.130759 -0.301084 Vib (Bot) 8 0.709967D+00 -0.148762 -0.342537 Vib (Bot) 9 0.684351D+00 -0.164721 -0.379284 Vib (Bot) 10 0.663817D+00 -0.177952 -0.409749 Vib (Bot) 11 0.542775D+00 -0.265380 -0.611061 Vib (Bot) 12 0.505001D+00 -0.296708 -0.683195 Vib (Bot) 13 0.467480D+00 -0.330237 -0.760399 Vib (Bot) 14 0.438930D+00 -0.357605 -0.823416 Vib (Bot) 15 0.433983D+00 -0.362527 -0.834749 Vib (Bot) 16 0.387073D+00 -0.412207 -0.949142 Vib (Bot) 17 0.350804D+00 -0.454935 -1.047526 Vib (Bot) 18 0.335714D+00 -0.474031 -1.091497 Vib (Bot) 19 0.303574D+00 -0.517736 -1.192131 Vib (V=0) 0.554135D+04 3.743615 8.619993 Vib (V=0) 1 0.147856D+02 1.169838 2.693651 Vib (V=0) 2 0.311545D+01 0.493520 1.136372 Vib (V=0) 3 0.177419D+01 0.249000 0.573344 Vib (V=0) 4 0.166371D+01 0.221077 0.509049 Vib (V=0) 5 0.159578D+01 0.202973 0.467363 Vib (V=0) 6 0.156769D+01 0.195260 0.449602 Vib (V=0) 7 0.139310D+01 0.143981 0.331530 Vib (V=0) 8 0.136836D+01 0.136201 0.313615 Vib (V=0) 9 0.134755D+01 0.129544 0.298286 Vib (V=0) 10 0.133106D+01 0.124196 0.285972 Vib (V=0) 11 0.123797D+01 0.092711 0.213476 Vib (V=0) 12 0.121065D+01 0.083019 0.191159 Vib (V=0) 13 0.118450D+01 0.073534 0.169319 Vib (V=0) 14 0.116533D+01 0.066448 0.153001 Vib (V=0) 15 0.116207D+01 0.065234 0.150206 Vib (V=0) 16 0.113232D+01 0.053968 0.124267 Vib (V=0) 17 0.111079D+01 0.045632 0.105071 Vib (V=0) 18 0.110225D+01 0.042280 0.097352 Vib (V=0) 19 0.108494D+01 0.035406 0.081526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766962D+08 7.884774 18.155363 Rotational 0.947756D+06 5.976697 13.761853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010196 0.000002444 -0.000004975 2 6 -0.000005105 0.000003962 0.000003699 3 6 0.000001551 0.000002444 0.000011239 4 6 0.000021874 -0.000007700 -0.000018579 5 6 -0.000050591 -0.000017410 0.000036657 6 6 0.000024468 -0.000007700 -0.000014999 7 1 -0.000008881 -0.000004609 0.000006410 8 1 0.000000756 0.000001366 0.000009416 9 1 -0.000001640 0.000001935 0.000001189 10 8 0.000038269 0.000024850 -0.000027728 11 1 -0.000004391 0.000010136 0.000003181 12 1 -0.000008857 -0.000004609 0.000006443 13 1 -0.000008713 0.000001366 -0.000003651 14 1 -0.000002038 0.000000267 -0.000000316 15 1 -0.000001498 -0.000001436 -0.000001181 16 6 -0.000001861 0.000001805 0.000001349 17 6 0.000002878 -0.000002423 0.000000645 18 1 0.000002368 -0.000002537 -0.000001216 19 1 0.000000126 -0.000000510 -0.000000935 20 1 0.000003272 -0.000000013 0.000002138 21 6 0.000000284 -0.000002423 -0.000002935 22 1 0.000001893 -0.000002537 -0.000001872 23 1 -0.000001013 -0.000000013 -0.000003775 24 1 0.000000928 -0.000000510 0.000000172 25 6 0.000002339 0.000004998 -0.000001695 26 1 0.000001388 0.000002525 0.000002820 27 1 -0.000000159 0.000000236 0.000000115 28 1 -0.000002247 0.000002525 -0.000002197 29 1 0.000004479 -0.000005261 -0.000003245 30 1 -0.000000334 0.000000267 0.000002035 31 1 0.000000655 -0.000001436 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050591 RMS 0.000010367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054056 RMS 0.000005180 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 --- 0.00011 0.00109 0.00333 0.00378 0.00397 Eigenvalues --- 0.00406 0.00557 0.00616 0.01493 0.01726 Eigenvalues --- 0.03613 0.03770 0.03772 0.03891 0.04033 Eigenvalues --- 0.04119 0.04177 0.04490 0.04565 0.04628 Eigenvalues --- 0.04637 0.04683 0.04704 0.04782 0.04810 Eigenvalues --- 0.04822 0.04976 0.05222 0.05281 0.05700 Eigenvalues --- 0.06639 0.06823 0.06937 0.07098 0.07180 Eigenvalues --- 0.07597 0.08131 0.08723 0.10813 0.11753 Eigenvalues --- 0.12026 0.12048 0.12681 0.13124 0.13758 Eigenvalues --- 0.14031 0.14348 0.14534 0.15512 0.16044 Eigenvalues --- 0.16686 0.17793 0.18364 0.18927 0.21434 Eigenvalues --- 0.21487 0.24107 0.25420 0.25829 0.27846 Eigenvalues --- 0.28203 0.28348 0.28628 0.29101 0.29763 Eigenvalues --- 0.31877 0.33082 0.33192 0.33201 0.33462 Eigenvalues --- 0.33517 0.33581 0.33918 0.34033 0.34092 Eigenvalues --- 0.34134 0.34149 0.34244 0.34340 0.34383 Eigenvalues --- 0.34556 0.34689 0.34844 0.35240 0.35311 Eigenvalues --- 0.36188 0.52862 Angle between quadratic step and forces= 55.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.92D-10 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89833 0.00000 0.00000 0.00001 0.00001 2.89834 R2 2.89200 0.00000 0.00000 0.00002 0.00002 2.89202 R3 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R4 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R5 2.89833 0.00000 0.00000 0.00001 0.00001 2.89834 R6 2.93035 -0.00001 0.00000 -0.00003 -0.00003 2.93032 R7 2.08416 0.00000 0.00000 0.00001 0.00001 2.08417 R8 2.89200 0.00000 0.00000 0.00002 0.00002 2.89202 R9 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R10 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R11 2.87992 -0.00001 0.00000 -0.00008 -0.00008 2.87984 R12 2.07261 0.00001 0.00000 0.00003 0.00003 2.07264 R13 2.06693 -0.00001 0.00000 -0.00003 -0.00003 2.06690 R14 2.87992 -0.00001 0.00000 -0.00008 -0.00008 2.87984 R15 2.06518 0.00000 0.00000 -0.00001 -0.00001 2.06517 R16 2.71026 0.00005 0.00000 0.00020 0.00020 2.71046 R17 2.07261 0.00001 0.00000 0.00003 0.00003 2.07264 R18 2.06693 -0.00001 0.00000 -0.00003 -0.00003 2.06690 R19 1.82475 0.00001 0.00000 0.00003 0.00003 1.82478 R20 2.89697 -0.00001 0.00000 -0.00002 -0.00002 2.89695 R21 2.89697 -0.00001 0.00000 -0.00002 -0.00002 2.89695 R22 2.89424 0.00001 0.00000 0.00002 0.00002 2.89427 R23 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R24 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 R25 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R26 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R27 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R28 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 R29 2.06581 0.00000 0.00000 -0.00001 -0.00001 2.06580 R30 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R31 2.06581 0.00000 0.00000 -0.00001 -0.00001 2.06580 A1 1.94831 -0.00001 0.00000 -0.00005 -0.00005 1.94826 A2 1.93568 0.00000 0.00000 -0.00001 -0.00001 1.93568 A3 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A4 1.89913 0.00000 0.00000 0.00002 0.00002 1.89915 A5 1.91455 0.00000 0.00000 0.00002 0.00002 1.91457 A6 1.85060 0.00000 0.00000 0.00003 0.00003 1.85063 A7 1.89859 0.00000 0.00000 0.00004 0.00004 1.89863 A8 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A9 1.86488 0.00000 0.00000 -0.00005 -0.00005 1.86483 A10 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A11 1.86488 0.00000 0.00000 -0.00005 -0.00005 1.86483 A12 1.84587 0.00000 0.00000 0.00004 0.00004 1.84591 A13 1.94831 -0.00001 0.00000 -0.00005 -0.00005 1.94826 A14 1.93568 0.00000 0.00000 -0.00001 -0.00001 1.93568 A15 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A16 1.89913 0.00000 0.00000 0.00002 0.00002 1.89915 A17 1.91455 0.00000 0.00000 0.00002 0.00002 1.91457 A18 1.85060 0.00000 0.00000 0.00003 0.00003 1.85063 A19 1.95477 0.00000 0.00000 -0.00001 -0.00001 1.95475 A20 1.90205 0.00000 0.00000 -0.00007 -0.00007 1.90197 A21 1.93149 0.00000 0.00000 0.00002 0.00002 1.93150 A22 1.89351 0.00000 0.00000 0.00002 0.00002 1.89353 A23 1.90429 0.00000 0.00000 0.00002 0.00002 1.90430 A24 1.87568 0.00000 0.00000 0.00004 0.00004 1.87572 A25 1.92605 0.00000 0.00000 0.00009 0.00009 1.92614 A26 1.91347 0.00000 0.00000 -0.00002 -0.00002 1.91345 A27 1.94735 0.00000 0.00000 0.00001 0.00001 1.94736 A28 1.91347 0.00000 0.00000 -0.00002 -0.00002 1.91345 A29 1.94735 0.00000 0.00000 0.00001 0.00001 1.94736 A30 1.81285 0.00000 0.00000 -0.00008 -0.00008 1.81277 A31 1.95477 0.00000 0.00000 -0.00001 -0.00001 1.95475 A32 1.90205 0.00000 0.00000 -0.00007 -0.00007 1.90197 A33 1.93149 0.00000 0.00000 0.00002 0.00002 1.93150 A34 1.89351 0.00000 0.00000 0.00002 0.00002 1.89353 A35 1.90429 0.00000 0.00000 0.00002 0.00002 1.90430 A36 1.87568 0.00000 0.00000 0.00004 0.00004 1.87572 A37 1.88655 0.00000 0.00000 -0.00004 -0.00004 1.88651 A38 1.91387 0.00000 0.00000 -0.00002 -0.00002 1.91385 A39 1.91387 0.00000 0.00000 -0.00002 -0.00002 1.91385 A40 1.96012 0.00001 0.00000 0.00004 0.00004 1.96016 A41 1.87827 0.00000 0.00000 -0.00001 -0.00001 1.87826 A42 1.89791 0.00000 0.00000 0.00001 0.00001 1.89792 A43 1.89791 0.00000 0.00000 0.00001 0.00001 1.89792 A44 1.95734 0.00000 0.00000 -0.00001 -0.00001 1.95733 A45 1.93570 0.00000 0.00000 0.00000 0.00000 1.93570 A46 1.92098 0.00000 0.00000 -0.00002 -0.00002 1.92096 A47 1.88913 0.00000 0.00000 -0.00001 -0.00001 1.88912 A48 1.87504 0.00000 0.00000 0.00003 0.00003 1.87507 A49 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A50 1.95734 0.00000 0.00000 -0.00001 -0.00001 1.95733 A51 1.92098 0.00000 0.00000 -0.00002 -0.00002 1.92096 A52 1.93570 0.00000 0.00000 0.00000 0.00000 1.93570 A53 1.87504 0.00000 0.00000 0.00003 0.00003 1.87507 A54 1.88913 0.00000 0.00000 -0.00001 -0.00001 1.88912 A55 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A56 1.95102 0.00000 0.00000 0.00002 0.00002 1.95105 A57 1.91623 0.00000 0.00000 -0.00002 -0.00002 1.91621 A58 1.95102 0.00000 0.00000 0.00002 0.00002 1.95105 A59 1.87508 0.00000 0.00000 -0.00001 -0.00001 1.87507 A60 1.89228 0.00000 0.00000 -0.00002 -0.00002 1.89226 A61 1.87508 0.00000 0.00000 -0.00001 -0.00001 1.87507 D1 0.99002 0.00000 0.00000 0.00006 0.00006 0.99008 D2 -3.05027 0.00000 0.00000 0.00010 0.00010 -3.05017 D3 -1.01741 0.00000 0.00000 0.00012 0.00012 -1.01729 D4 3.11096 0.00000 0.00000 0.00004 0.00004 3.11100 D5 -0.92933 0.00000 0.00000 0.00008 0.00008 -0.92924 D6 1.10353 0.00000 0.00000 0.00010 0.00010 1.10363 D7 -1.13479 0.00000 0.00000 0.00007 0.00007 -1.13472 D8 1.10810 0.00000 0.00000 0.00011 0.00011 1.10822 D9 3.14096 0.00000 0.00000 0.00014 0.00014 3.14109 D10 -0.98950 0.00000 0.00000 0.00003 0.00003 -0.98946 D11 1.10566 0.00000 0.00000 0.00000 0.00000 1.10567 D12 -3.11857 0.00000 0.00000 0.00001 0.00001 -3.11856 D13 -3.13147 0.00000 0.00000 0.00006 0.00006 -3.13141 D14 -1.03631 0.00000 0.00000 0.00003 0.00003 -1.03628 D15 1.02264 0.00000 0.00000 0.00004 0.00004 1.02268 D16 1.13440 0.00000 0.00000 0.00001 0.00001 1.13441 D17 -3.05362 0.00000 0.00000 -0.00003 -0.00003 -3.05364 D18 -0.99467 0.00000 0.00000 -0.00002 -0.00002 -0.99468 D19 -0.99002 0.00000 0.00000 -0.00006 -0.00006 -0.99008 D20 -3.11096 0.00000 0.00000 -0.00004 -0.00004 -3.11100 D21 1.13479 0.00000 0.00000 -0.00007 -0.00007 1.13472 D22 3.05027 0.00000 0.00000 -0.00010 -0.00010 3.05017 D23 0.92933 0.00000 0.00000 -0.00008 -0.00008 0.92924 D24 -1.10810 0.00000 0.00000 -0.00011 -0.00011 -1.10822 D25 1.01741 0.00000 0.00000 -0.00012 -0.00012 1.01729 D26 -1.10353 0.00000 0.00000 -0.00010 -0.00010 -1.10363 D27 -3.14096 0.00000 0.00000 -0.00014 -0.00014 -3.14109 D28 1.01448 0.00000 0.00000 -0.00001 -0.00001 1.01446 D29 3.07327 0.00000 0.00000 -0.00005 -0.00005 3.07322 D30 -1.09772 0.00000 0.00000 -0.00003 -0.00003 -1.09775 D31 -3.07327 0.00000 0.00000 0.00005 0.00005 -3.07322 D32 -1.01448 0.00000 0.00000 0.00001 0.00001 -1.01446 D33 1.09772 0.00000 0.00000 0.00003 0.00003 1.09775 D34 -1.02940 0.00000 0.00000 0.00002 0.00002 -1.02938 D35 1.02940 0.00000 0.00000 -0.00002 -0.00002 1.02938 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.98950 0.00000 0.00000 -0.00003 -0.00003 0.98946 D38 -1.10566 0.00000 0.00000 0.00000 0.00000 -1.10567 D39 3.11857 0.00000 0.00000 -0.00001 -0.00001 3.11856 D40 3.13147 0.00000 0.00000 -0.00006 -0.00006 3.13141 D41 1.03631 0.00000 0.00000 -0.00003 -0.00003 1.03628 D42 -1.02264 0.00000 0.00000 -0.00004 -0.00004 -1.02268 D43 -1.13440 0.00000 0.00000 -0.00001 -0.00001 -1.13441 D44 3.05362 0.00000 0.00000 0.00003 0.00003 3.05364 D45 0.99467 0.00000 0.00000 0.00002 0.00002 0.99468 D46 -0.94475 0.00000 0.00000 0.00002 0.00002 -0.94473 D47 -3.05406 0.00000 0.00000 -0.00001 -0.00001 -3.05407 D48 1.23068 0.00000 0.00000 0.00009 0.00009 1.23077 D49 1.15539 -0.00001 0.00000 -0.00007 -0.00007 1.15532 D50 -0.95392 0.00000 0.00000 -0.00010 -0.00010 -0.95402 D51 -2.95237 0.00000 0.00000 0.00000 0.00000 -2.95236 D52 -3.08931 0.00000 0.00000 -0.00001 -0.00001 -3.08932 D53 1.08456 0.00000 0.00000 -0.00003 -0.00003 1.08453 D54 -0.91388 0.00000 0.00000 0.00007 0.00007 -0.91381 D55 0.94475 0.00000 0.00000 -0.00002 -0.00002 0.94473 D56 -1.15539 0.00001 0.00000 0.00007 0.00007 -1.15532 D57 3.08931 0.00000 0.00000 0.00001 0.00001 3.08932 D58 3.05406 0.00000 0.00000 0.00001 0.00001 3.05407 D59 0.95392 0.00000 0.00000 0.00010 0.00010 0.95402 D60 -1.08456 0.00000 0.00000 0.00003 0.00003 -1.08453 D61 -1.23068 0.00000 0.00000 -0.00009 -0.00009 -1.23077 D62 2.95237 0.00000 0.00000 0.00000 0.00000 2.95236 D63 0.91388 0.00000 0.00000 -0.00007 -0.00007 0.91381 D64 -1.08173 0.00000 0.00000 -0.00006 -0.00006 -1.08180 D65 1.08173 0.00000 0.00000 0.00006 0.00006 1.08180 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 -1.18874 0.00000 0.00000 0.00002 0.00002 -1.18872 D68 0.92566 0.00000 0.00000 0.00000 0.00000 0.92566 D69 3.00812 0.00000 0.00000 0.00000 0.00000 3.00812 D70 3.01363 0.00000 0.00000 0.00007 0.00007 3.01369 D71 -1.15516 0.00000 0.00000 0.00005 0.00005 -1.15512 D72 0.92730 0.00000 0.00000 0.00005 0.00005 0.92735 D73 0.96062 0.00000 0.00000 0.00005 0.00005 0.96067 D74 3.07502 0.00000 0.00000 0.00004 0.00004 3.07505 D75 -1.12571 0.00000 0.00000 0.00004 0.00004 -1.12567 D76 1.18874 0.00000 0.00000 -0.00002 -0.00002 1.18872 D77 -3.00812 0.00000 0.00000 0.00000 0.00000 -3.00812 D78 -0.92566 0.00000 0.00000 0.00000 0.00000 -0.92566 D79 -3.01363 0.00000 0.00000 -0.00007 -0.00007 -3.01369 D80 -0.92730 0.00000 0.00000 -0.00005 -0.00005 -0.92735 D81 1.15516 0.00000 0.00000 -0.00005 -0.00005 1.15512 D82 -0.96062 0.00000 0.00000 -0.00005 -0.00005 -0.96067 D83 1.12571 0.00000 0.00000 -0.00004 -0.00004 1.12567 D84 -3.07502 0.00000 0.00000 -0.00004 -0.00004 -3.07505 D85 1.06245 0.00000 0.00000 0.00000 0.00000 1.06246 D86 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D87 -1.06245 0.00000 0.00000 0.00000 0.00000 -1.06246 D88 -1.05889 0.00000 0.00000 0.00000 0.00000 -1.05889 D89 1.02025 0.00000 0.00000 0.00000 0.00000 1.02025 D90 3.09939 0.00000 0.00000 0.00000 0.00000 3.09938 D91 -3.09939 0.00000 0.00000 0.00000 0.00000 -3.09938 D92 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D93 1.05889 0.00000 0.00000 0.00000 0.00000 1.05889 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.274456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(2,29) 1.1029 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0923 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,5) 1.524 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0938 -DE/DX = 0.0 ! ! R14 R(5,6) 1.524 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0928 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4342 -DE/DX = 0.0001 ! ! R17 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9656 -DE/DX = 0.0 ! ! R20 R(16,17) 1.533 -DE/DX = 0.0 ! ! R21 R(16,21) 1.533 -DE/DX = 0.0 ! ! R22 R(16,25) 1.5316 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0919 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0952 -DE/DX = 0.0 ! ! R25 R(17,20) 1.094 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0919 -DE/DX = 0.0 ! ! R27 R(21,23) 1.094 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0952 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0932 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0945 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6299 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.9065 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.6053 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.812 -DE/DX = 0.0 ! ! A5 A(6,1,31) 109.6959 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.0314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7812 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.0328 -DE/DX = 0.0 ! ! A9 A(1,2,29) 106.8499 -DE/DX = 0.0 ! ! A10 A(3,2,16) 114.0328 -DE/DX = 0.0 ! ! A11 A(3,2,29) 106.8499 -DE/DX = 0.0 ! ! A12 A(16,2,29) 105.7604 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6299 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.9065 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.6053 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.812 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.6959 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.0314 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.0 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.9792 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.666 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.4901 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.1076 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.4687 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.3548 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.6339 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.575 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.6339 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.575 -DE/DX = 0.0 ! ! A30 A(9,5,10) 103.8684 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.0 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.9792 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.666 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.4901 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1076 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.4687 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.0913 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.6567 -DE/DX = 0.0 ! ! A39 A(2,16,21) 109.6567 -DE/DX = 0.0 ! ! A40 A(2,16,25) 112.3067 -DE/DX = 0.0 ! ! A41 A(17,16,21) 107.6167 -DE/DX = 0.0 ! ! A42 A(17,16,25) 108.7421 -DE/DX = 0.0 ! ! A43 A(21,16,25) 108.7421 -DE/DX = 0.0 ! ! A44 A(16,17,18) 112.1472 -DE/DX = 0.0 ! ! A45 A(16,17,19) 110.9073 -DE/DX = 0.0 ! ! A46 A(16,17,20) 110.0641 -DE/DX = 0.0 ! ! A47 A(18,17,19) 108.2393 -DE/DX = 0.0 ! ! A48 A(18,17,20) 107.4321 -DE/DX = 0.0 ! ! A49 A(19,17,20) 107.891 -DE/DX = 0.0 ! ! A50 A(16,21,22) 112.1472 -DE/DX = 0.0 ! ! A51 A(16,21,23) 110.0641 -DE/DX = 0.0 ! ! A52 A(16,21,24) 110.9073 -DE/DX = 0.0 ! ! A53 A(22,21,23) 107.4321 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.2393 -DE/DX = 0.0 ! ! A55 A(23,21,24) 107.891 -DE/DX = 0.0 ! ! A56 A(16,25,26) 111.7854 -DE/DX = 0.0 ! ! A57 A(16,25,27) 109.7917 -DE/DX = 0.0 ! ! A58 A(16,25,28) 111.7854 -DE/DX = 0.0 ! ! A59 A(26,25,27) 107.4339 -DE/DX = 0.0 ! ! A60 A(26,25,28) 108.4194 -DE/DX = 0.0 ! ! A61 A(27,25,28) 107.4339 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 56.7241 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -174.7674 -DE/DX = 0.0 ! ! D3 D(6,1,2,29) -58.2935 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 178.2451 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) -53.2464 -DE/DX = 0.0 ! ! D6 D(30,1,2,29) 63.2275 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -65.0188 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) 63.4897 -DE/DX = 0.0 ! ! D9 D(31,1,2,29) 179.9636 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -56.694 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 63.3499 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.6809 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -179.42 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) -59.376 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 58.5931 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 64.9966 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -174.9595 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) -56.9903 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -56.7241 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -178.2451 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 65.0188 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 174.7674 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 53.2464 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) -63.4897 -DE/DX = 0.0 ! ! D25 D(29,2,3,4) 58.2935 -DE/DX = 0.0 ! ! D26 D(29,2,3,14) -63.2275 -DE/DX = 0.0 ! ! D27 D(29,2,3,15) -179.9636 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 58.1251 -DE/DX = 0.0 ! ! D29 D(1,2,16,21) 176.0852 -DE/DX = 0.0 ! ! D30 D(1,2,16,25) -62.8948 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) -176.0852 -DE/DX = 0.0 ! ! D32 D(3,2,16,21) -58.1251 -DE/DX = 0.0 ! ! D33 D(3,2,16,25) 62.8948 -DE/DX = 0.0 ! ! D34 D(29,2,16,17) -58.98 -DE/DX = 0.0 ! ! D35 D(29,2,16,21) 58.98 -DE/DX = 0.0 ! ! D36 D(29,2,16,25) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 56.694 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) -63.3499 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 178.6809 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 179.42 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) 59.376 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -58.5931 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -64.9966 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) 174.9595 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 56.9903 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -54.1301 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -174.9849 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 70.5128 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) 66.199 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) -54.6558 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) -169.1581 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) -177.0043 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 62.1409 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -52.3613 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 54.1301 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -66.199 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 177.0043 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 174.9849 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 54.6558 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -62.1409 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -70.5128 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 169.1581 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) 52.3613 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) -61.9788 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 61.9788 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) 180.0 -DE/DX = 0.0 ! ! D67 D(2,16,17,18) -68.1096 -DE/DX = 0.0 ! ! D68 D(2,16,17,19) 53.0364 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 172.3528 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 172.668 -DE/DX = 0.0 ! ! D71 D(21,16,17,19) -66.1861 -DE/DX = 0.0 ! ! D72 D(21,16,17,20) 53.1303 -DE/DX = 0.0 ! ! D73 D(25,16,17,18) 55.0395 -DE/DX = 0.0 ! ! D74 D(25,16,17,19) 176.1854 -DE/DX = 0.0 ! ! D75 D(25,16,17,20) -64.4982 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 68.1096 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) -172.3528 -DE/DX = 0.0 ! ! D78 D(2,16,21,24) -53.0364 -DE/DX = 0.0 ! ! D79 D(17,16,21,22) -172.668 -DE/DX = 0.0 ! ! D80 D(17,16,21,23) -53.1303 -DE/DX = 0.0 ! ! D81 D(17,16,21,24) 66.1861 -DE/DX = 0.0 ! ! D82 D(25,16,21,22) -55.0395 -DE/DX = 0.0 ! ! D83 D(25,16,21,23) 64.4982 -DE/DX = 0.0 ! ! D84 D(25,16,21,24) -176.1854 -DE/DX = 0.0 ! ! D85 D(2,16,25,26) 60.874 -DE/DX = 0.0 ! ! D86 D(2,16,25,27) 180.0 -DE/DX = 0.0 ! ! D87 D(2,16,25,28) -60.874 -DE/DX = 0.0 ! ! D88 D(17,16,25,26) -60.6702 -DE/DX = 0.0 ! ! D89 D(17,16,25,27) 58.4558 -DE/DX = 0.0 ! ! D90 D(17,16,25,28) 177.5818 -DE/DX = 0.0 ! ! D91 D(21,16,25,26) -177.5818 -DE/DX = 0.0 ! ! D92 D(21,16,25,27) -58.4558 -DE/DX = 0.0 ! ! 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 5 days 7 hours 33 minutes 1.7 seconds. File lengths (MBytes): RWF= 113386 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 21 10:41:31 2017.