Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385186/Gau-16247.inp" -scrdir="/scratch/webmo-13362/385186/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16248. 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 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C11H22 pentamethylcyclohexane ----------------------------- 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 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 H 8 B10 6 A9 1 D8 0 C 5 B11 6 A10 1 D9 0 H 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 12 B14 5 A13 6 D12 0 C 5 B15 6 A14 1 D13 0 H 16 B16 5 A15 6 D14 0 H 16 B17 5 A16 6 D15 0 H 16 B18 5 A17 6 D16 0 H 4 B19 3 A18 2 D17 0 H 4 B20 3 A19 2 D18 0 H 3 B21 2 A20 1 D19 0 C 3 B22 2 A21 1 D20 0 H 23 B23 3 A22 2 D21 0 H 23 B24 3 A23 2 D22 0 H 23 B25 3 A24 2 D23 0 H 2 B26 1 A25 6 D24 0 C 2 B27 1 A26 6 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.53955 B2 1.54284 B3 1.54058 B4 1.54445 B5 1.54188 B6 1.1179 B7 1.54181 B8 1.11241 B9 1.11356 B10 1.11417 B11 1.54785 B12 1.11388 B13 1.1113 B14 1.11396 B15 1.54678 B16 1.11309 B17 1.11401 B18 1.11406 B19 1.11417 B20 1.11537 B21 1.1161 B22 1.53993 B23 1.11325 B24 1.1143 B25 1.11395 B26 1.11635 B27 1.53944 B28 1.11324 B29 1.11424 B30 1.11396 B31 1.11427 B32 1.11571 A1 110.296 A2 110.51953 A3 114.68466 A4 113.42823 A5 107.28342 A6 110.21419 A7 112.43914 A8 112.04198 A9 111.24765 A10 110.32787 A11 111.43068 A12 113.34352 A13 111.23777 A14 111.35168 A15 112.47837 A16 111.39572 A17 111.28603 A18 108.01631 A19 109.47584 A20 108.39339 A21 112.55766 A22 112.09883 A23 111.19536 A24 111.25323 A25 108.39854 A26 109.55015 A27 112.07073 A28 111.18985 A29 111.24395 A30 108.8123 A31 109.76044 D1 54.0376 D2 -54.63883 D3 -55.89115 D4 172.33347 D5 -73.42037 D6 70.87524 D7 -167.58137 D8 -49.45984 D9 70.61278 D10 -179.4672 D11 -59.39817 D12 61.02365 D13 -171.71919 D14 66.6549 D15 -174.42116 D16 -54.56329 D17 67.43065 D18 -177.53092 D19 -64.89108 D20 176.72521 D21 65.15182 D22 -176.00815 D23 -55.96958 D24 62.58293 D25 179.52795 D26 -171.76487 D27 -52.95436 D28 67.10002 D29 66.81374 D30 -178.53208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 estimate D2E/DX2 ! ! R2 R(1,6) 1.5419 estimate D2E/DX2 ! ! R3 R(1,32) 1.1143 estimate D2E/DX2 ! ! R4 R(1,33) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.5428 estimate D2E/DX2 ! ! R6 R(2,27) 1.1164 estimate D2E/DX2 ! ! R7 R(2,28) 1.5394 estimate D2E/DX2 ! ! R8 R(3,4) 1.5406 estimate D2E/DX2 ! ! R9 R(3,22) 1.1161 estimate D2E/DX2 ! ! R10 R(3,23) 1.5399 estimate D2E/DX2 ! ! R11 R(4,5) 1.5445 estimate D2E/DX2 ! ! R12 R(4,20) 1.1142 estimate D2E/DX2 ! ! R13 R(4,21) 1.1154 estimate D2E/DX2 ! ! R14 R(5,6) 1.5515 estimate D2E/DX2 ! ! R15 R(5,12) 1.5479 estimate D2E/DX2 ! ! R16 R(5,16) 1.5468 estimate D2E/DX2 ! ! R17 R(6,7) 1.1179 estimate D2E/DX2 ! ! R18 R(6,8) 1.5418 estimate D2E/DX2 ! ! R19 R(8,9) 1.1124 estimate D2E/DX2 ! ! R20 R(8,10) 1.1136 estimate D2E/DX2 ! ! R21 R(8,11) 1.1142 estimate D2E/DX2 ! ! R22 R(12,13) 1.1139 estimate D2E/DX2 ! ! R23 R(12,14) 1.1113 estimate D2E/DX2 ! ! R24 R(12,15) 1.114 estimate D2E/DX2 ! ! R25 R(16,17) 1.1131 estimate D2E/DX2 ! ! R26 R(16,18) 1.114 estimate D2E/DX2 ! ! R27 R(16,19) 1.1141 estimate D2E/DX2 ! ! R28 R(23,24) 1.1132 estimate D2E/DX2 ! ! R29 R(23,25) 1.1143 estimate D2E/DX2 ! ! R30 R(23,26) 1.114 estimate D2E/DX2 ! ! R31 R(28,29) 1.1132 estimate D2E/DX2 ! ! R32 R(28,30) 1.1142 estimate D2E/DX2 ! ! R33 R(28,31) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.4282 estimate D2E/DX2 ! ! A2 A(2,1,32) 108.8123 estimate D2E/DX2 ! ! A3 A(2,1,33) 109.7604 estimate D2E/DX2 ! ! A4 A(6,1,32) 109.9421 estimate D2E/DX2 ! ! A5 A(6,1,33) 109.3501 estimate D2E/DX2 ! ! A6 A(32,1,33) 105.2234 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.296 estimate D2E/DX2 ! ! A8 A(1,2,27) 108.3985 estimate D2E/DX2 ! ! A9 A(1,2,28) 109.5502 estimate D2E/DX2 ! ! A10 A(3,2,27) 108.3501 estimate D2E/DX2 ! ! A11 A(3,2,28) 112.679 estimate D2E/DX2 ! ! A12 A(27,2,28) 107.4316 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.5195 estimate D2E/DX2 ! ! A14 A(2,3,22) 108.3934 estimate D2E/DX2 ! ! A15 A(2,3,23) 112.5577 estimate D2E/DX2 ! ! A16 A(4,3,22) 108.6194 estimate D2E/DX2 ! ! A17 A(4,3,23) 109.4285 estimate D2E/DX2 ! ! A18 A(22,3,23) 107.1895 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.6847 estimate D2E/DX2 ! ! A20 A(3,4,20) 108.0163 estimate D2E/DX2 ! ! A21 A(3,4,21) 109.4758 estimate D2E/DX2 ! ! A22 A(5,4,20) 109.2451 estimate D2E/DX2 ! ! A23 A(5,4,21) 109.0238 estimate D2E/DX2 ! ! A24 A(20,4,21) 106.0411 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.1357 estimate D2E/DX2 ! ! A26 A(4,5,12) 110.1671 estimate D2E/DX2 ! ! A27 A(4,5,16) 108.571 estimate D2E/DX2 ! ! A28 A(6,5,12) 110.3279 estimate D2E/DX2 ! ! A29 A(6,5,16) 111.3517 estimate D2E/DX2 ! ! A30 A(12,5,16) 106.2041 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.4969 estimate D2E/DX2 ! ! A32 A(1,6,7) 107.2834 estimate D2E/DX2 ! ! A33 A(1,6,8) 110.2142 estimate D2E/DX2 ! ! A34 A(5,6,7) 107.5307 estimate D2E/DX2 ! ! A35 A(5,6,8) 114.4625 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.3852 estimate D2E/DX2 ! ! A37 A(6,8,9) 112.4391 estimate D2E/DX2 ! ! A38 A(6,8,10) 112.042 estimate D2E/DX2 ! ! A39 A(6,8,11) 111.2477 estimate D2E/DX2 ! ! A40 A(9,8,10) 107.7549 estimate D2E/DX2 ! ! A41 A(9,8,11) 107.2628 estimate D2E/DX2 ! ! A42 A(10,8,11) 105.7351 estimate D2E/DX2 ! ! A43 A(5,12,13) 111.4307 estimate D2E/DX2 ! ! A44 A(5,12,14) 113.3435 estimate D2E/DX2 ! ! A45 A(5,12,15) 111.2378 estimate D2E/DX2 ! ! A46 A(13,12,14) 106.466 estimate D2E/DX2 ! ! A47 A(13,12,15) 107.1584 estimate D2E/DX2 ! ! A48 A(14,12,15) 106.8463 estimate D2E/DX2 ! ! A49 A(5,16,17) 112.4784 estimate D2E/DX2 ! ! A50 A(5,16,18) 111.3957 estimate D2E/DX2 ! ! A51 A(5,16,19) 111.286 estimate D2E/DX2 ! ! A52 A(17,16,18) 106.0589 estimate D2E/DX2 ! ! A53 A(17,16,19) 107.9057 estimate D2E/DX2 ! ! A54 A(18,16,19) 107.4266 estimate D2E/DX2 ! ! A55 A(3,23,24) 112.0988 estimate D2E/DX2 ! ! A56 A(3,23,25) 111.1954 estimate D2E/DX2 ! ! A57 A(3,23,26) 111.2532 estimate D2E/DX2 ! ! A58 A(24,23,25) 106.3008 estimate D2E/DX2 ! ! A59 A(24,23,26) 108.0558 estimate D2E/DX2 ! ! A60 A(25,23,26) 107.6931 estimate D2E/DX2 ! ! A61 A(2,28,29) 112.0707 estimate D2E/DX2 ! ! A62 A(2,28,30) 111.1898 estimate D2E/DX2 ! ! A63 A(2,28,31) 111.244 estimate D2E/DX2 ! ! A64 A(29,28,30) 106.2952 estimate D2E/DX2 ! ! A65 A(29,28,31) 108.0868 estimate D2E/DX2 ! ! A66 A(30,28,31) 107.7135 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.8911 estimate D2E/DX2 ! ! D2 D(6,1,2,27) 62.5829 estimate D2E/DX2 ! ! D3 D(6,1,2,28) 179.5279 estimate D2E/DX2 ! ! D4 D(32,1,2,3) 66.8137 estimate D2E/DX2 ! ! D5 D(32,1,2,27) -174.7122 estimate D2E/DX2 ! ! D6 D(32,1,2,28) -57.7672 estimate D2E/DX2 ! ! D7 D(33,1,2,3) -178.5321 estimate D2E/DX2 ! ! D8 D(33,1,2,27) -60.058 estimate D2E/DX2 ! ! D9 D(33,1,2,28) 56.887 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.8437 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 172.3335 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -73.4204 estimate D2E/DX2 ! ! D13 D(32,1,6,5) -67.2348 estimate D2E/DX2 ! ! D14 D(32,1,6,7) 50.2549 estimate D2E/DX2 ! ! D15 D(32,1,6,8) 164.5011 estimate D2E/DX2 ! ! D16 D(33,1,6,5) 177.7112 estimate D2E/DX2 ! ! D17 D(33,1,6,7) -64.799 estimate D2E/DX2 ! ! D18 D(33,1,6,8) 49.4471 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.0376 estimate D2E/DX2 ! ! D20 D(1,2,3,22) -64.8911 estimate D2E/DX2 ! ! D21 D(1,2,3,23) 176.7252 estimate D2E/DX2 ! ! D22 D(27,2,3,4) -64.4661 estimate D2E/DX2 ! ! D23 D(27,2,3,22) 176.6052 estimate D2E/DX2 ! ! D24 D(27,2,3,23) 58.2215 estimate D2E/DX2 ! ! D25 D(28,2,3,4) 176.8048 estimate D2E/DX2 ! ! D26 D(28,2,3,22) 57.8761 estimate D2E/DX2 ! ! D27 D(28,2,3,23) -60.5076 estimate D2E/DX2 ! ! D28 D(1,2,28,29) -171.7649 estimate D2E/DX2 ! ! D29 D(1,2,28,30) -52.9544 estimate D2E/DX2 ! ! D30 D(1,2,28,31) 67.1 estimate D2E/DX2 ! ! D31 D(3,2,28,29) 65.0513 estimate D2E/DX2 ! ! D32 D(3,2,28,30) -176.1382 estimate D2E/DX2 ! ! D33 D(3,2,28,31) -56.0838 estimate D2E/DX2 ! ! D34 D(27,2,28,29) -54.2128 estimate D2E/DX2 ! ! D35 D(27,2,28,30) 64.5977 estimate D2E/DX2 ! ! D36 D(27,2,28,31) -175.3479 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -54.6388 estimate D2E/DX2 ! ! D38 D(2,3,4,20) 67.4306 estimate D2E/DX2 ! ! D39 D(2,3,4,21) -177.5309 estimate D2E/DX2 ! ! D40 D(22,3,4,5) 64.1526 estimate D2E/DX2 ! ! D41 D(22,3,4,20) -173.778 estimate D2E/DX2 ! ! D42 D(22,3,4,21) -58.7395 estimate D2E/DX2 ! ! D43 D(23,3,4,5) -179.1346 estimate D2E/DX2 ! ! D44 D(23,3,4,20) -57.0651 estimate D2E/DX2 ! ! D45 D(23,3,4,21) 57.9733 estimate D2E/DX2 ! ! D46 D(2,3,23,24) 65.1518 estimate D2E/DX2 ! ! D47 D(2,3,23,25) -176.0081 estimate D2E/DX2 ! ! D48 D(2,3,23,26) -55.9696 estimate D2E/DX2 ! ! D49 D(4,3,23,24) -171.5498 estimate D2E/DX2 ! ! D50 D(4,3,23,25) -52.7097 estimate D2E/DX2 ! ! D51 D(4,3,23,26) 67.3288 estimate D2E/DX2 ! ! D52 D(22,3,23,24) -53.9365 estimate D2E/DX2 ! ! D53 D(22,3,23,25) 64.9035 estimate D2E/DX2 ! ! D54 D(22,3,23,26) -175.0579 estimate D2E/DX2 ! ! D55 D(3,4,5,6) 52.7796 estimate D2E/DX2 ! ! D56 D(3,4,5,12) -69.1473 estimate D2E/DX2 ! ! D57 D(3,4,5,16) 174.9393 estimate D2E/DX2 ! ! D58 D(20,4,5,6) -68.6201 estimate D2E/DX2 ! ! D59 D(20,4,5,12) 169.4531 estimate D2E/DX2 ! ! D60 D(20,4,5,16) 53.5397 estimate D2E/DX2 ! ! D61 D(21,4,5,6) 175.9146 estimate D2E/DX2 ! ! D62 D(21,4,5,12) 53.9877 estimate D2E/DX2 ! ! D63 D(21,4,5,16) -61.9256 estimate D2E/DX2 ! ! D64 D(4,5,6,1) -51.2187 estimate D2E/DX2 ! ! D65 D(4,5,6,7) -168.559 estimate D2E/DX2 ! ! D66 D(4,5,6,8) 74.7372 estimate D2E/DX2 ! ! D67 D(12,5,6,1) 70.6128 estimate D2E/DX2 ! ! D68 D(12,5,6,7) -46.7275 estimate D2E/DX2 ! ! D69 D(12,5,6,8) -163.4313 estimate D2E/DX2 ! ! D70 D(16,5,6,1) -171.7192 estimate D2E/DX2 ! ! D71 D(16,5,6,7) 70.9405 estimate D2E/DX2 ! ! D72 D(16,5,6,8) -45.7632 estimate D2E/DX2 ! ! D73 D(4,5,12,13) -57.6542 estimate D2E/DX2 ! ! D74 D(4,5,12,14) 62.4148 estimate D2E/DX2 ! ! D75 D(4,5,12,15) -177.1634 estimate D2E/DX2 ! ! D76 D(6,5,12,13) -179.4672 estimate D2E/DX2 ! ! D77 D(6,5,12,14) -59.3982 estimate D2E/DX2 ! ! D78 D(6,5,12,15) 61.0237 estimate D2E/DX2 ! ! D79 D(16,5,12,13) 59.736 estimate D2E/DX2 ! ! D80 D(16,5,12,14) 179.8051 estimate D2E/DX2 ! ! D81 D(16,5,12,15) -59.7731 estimate D2E/DX2 ! ! D82 D(4,5,16,17) -54.7618 estimate D2E/DX2 ! ! D83 D(4,5,16,18) 64.1622 estimate D2E/DX2 ! ! D84 D(4,5,16,19) -175.98 estimate D2E/DX2 ! ! D85 D(6,5,16,17) 66.6549 estimate D2E/DX2 ! ! D86 D(6,5,16,18) -174.4212 estimate D2E/DX2 ! ! D87 D(6,5,16,19) -54.5633 estimate D2E/DX2 ! ! D88 D(12,5,16,17) -173.2109 estimate D2E/DX2 ! ! D89 D(12,5,16,18) -54.2869 estimate D2E/DX2 ! ! D90 D(12,5,16,19) 65.5709 estimate D2E/DX2 ! ! D91 D(1,6,8,9) 70.8752 estimate D2E/DX2 ! ! D92 D(1,6,8,10) -167.5814 estimate D2E/DX2 ! ! D93 D(1,6,8,11) -49.4598 estimate D2E/DX2 ! ! D94 D(5,6,8,9) -55.7463 estimate D2E/DX2 ! ! D95 D(5,6,8,10) 65.7971 estimate D2E/DX2 ! ! D96 D(5,6,8,11) -176.0813 estimate D2E/DX2 ! ! D97 D(7,6,8,9) -173.6772 estimate D2E/DX2 ! ! D98 D(7,6,8,10) -52.1338 estimate D2E/DX2 ! ! D99 D(7,6,8,11) 65.9878 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 198 maximum allowed number of steps= 198. 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 1.539553 3 6 0 1.447049 0.000000 2.074717 4 6 0 2.247444 1.167836 1.467328 5 6 0 2.248456 1.215121 -0.076401 6 6 0 0.793352 1.171387 -0.613050 7 1 0 0.846282 0.995596 -1.715775 8 6 0 0.011373 2.489644 -0.446051 9 1 0 -0.014494 2.837083 0.610392 10 1 0 0.440496 3.311162 -1.063286 11 1 0 -1.044630 2.378217 -0.783411 12 6 0 3.067440 0.031623 -0.646000 13 1 0 4.113903 0.039867 -0.264453 14 1 0 2.644777 -0.962445 -0.384884 15 1 0 3.122597 0.077071 -1.757664 16 6 0 2.977316 2.502024 -0.529354 17 1 0 2.542370 3.420037 -0.074321 18 1 0 4.050220 2.488251 -0.229847 19 1 0 2.941514 2.618642 -1.636711 20 1 0 1.823614 2.119002 1.863598 21 1 0 3.301185 1.125065 1.830447 22 1 0 1.933242 -0.958997 1.775369 23 6 0 1.508625 0.081238 3.611271 24 1 0 1.073820 -0.821617 4.096159 25 1 0 2.561535 0.151986 3.969096 26 1 0 0.961392 0.974259 3.990672 27 1 0 -0.505028 0.931150 1.891901 28 6 0 -0.823367 -1.194390 2.054698 29 1 0 -0.974839 -1.153760 3.156839 30 1 0 -1.840358 -1.208677 1.599667 31 1 0 -0.328526 -2.161705 1.809045 32 1 0 0.415277 -0.969557 -0.359318 33 1 0 -1.049669 0.026898 -0.377210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539553 0.000000 3 C 2.529507 1.542839 0.000000 4 C 2.927097 2.533784 1.540583 0.000000 5 C 2.556934 3.023802 2.597322 1.544453 0.000000 6 C 1.541877 2.575899 3.003924 2.538182 1.551526 7 H 2.156685 3.507786 3.964841 3.482106 2.168371 8 C 2.529312 3.184506 3.822795 3.226175 2.601075 9 H 2.902038 2.985396 3.511324 2.938892 2.867645 10 H 3.505483 4.234690 4.671618 3.776628 2.938717 11 H 2.713097 3.484727 4.475854 4.167564 3.563295 12 C 3.134886 3.766541 3.166855 2.535651 1.547852 13 H 4.122587 4.492240 3.547593 2.784789 2.212799 14 H 2.840648 3.409487 2.900085 2.850730 2.234731 15 H 3.584122 4.541826 4.183365 3.515143 2.210413 16 C 3.924889 4.405101 3.922121 2.509882 1.546779 17 H 4.262138 4.556850 4.185062 2.745190 2.224420 18 H 4.759045 5.072125 4.275384 2.806047 2.211506 19 H 4.264811 5.059490 4.781779 3.495944 2.210152 20 H 3.359871 2.814382 2.162532 1.114172 2.181991 21 H 3.938798 3.499745 2.182489 1.115372 2.180003 22 H 2.794465 2.170878 1.116095 2.171872 2.873186 23 C 3.914566 2.564092 1.539931 2.514566 3.928354 24 H 4.313545 2.892124 2.213726 3.499439 4.789397 25 H 4.726339 3.533729 2.203145 2.718354 4.194558 26 H 4.218877 2.807391 2.203617 2.838780 4.272661 27 H 2.168267 1.116352 2.170499 2.795064 3.396546 28 C 2.515211 1.539441 2.565494 3.918545 4.447856 29 H 3.499587 2.212937 2.892696 4.315943 5.143449 30 H 2.721535 2.202597 3.534631 4.730270 5.040079 31 H 2.837877 2.203072 2.810021 4.223534 4.647440 32 H 1.114273 2.172143 2.815870 3.355878 2.865903 33 H 1.115713 2.185522 3.499467 3.946519 3.518521 6 7 8 9 10 6 C 0.000000 7 H 1.117902 0.000000 8 C 1.541812 2.131068 0.000000 9 H 2.219002 3.089185 1.112409 0.000000 10 H 2.214918 2.439724 1.113561 1.798045 0.000000 11 H 2.205366 2.521208 1.114167 1.792881 1.776039 12 C 2.543938 2.647113 3.927008 4.352866 4.222599 13 H 3.525325 3.700959 4.781751 5.062947 4.983315 14 H 2.834267 2.973177 4.342290 4.743280 4.856213 15 H 2.816566 2.455005 4.149765 4.802779 4.258541 16 C 2.558769 2.866745 2.967139 3.219039 2.715740 17 H 2.899262 3.383637 2.722088 2.710391 2.325464 18 H 3.533860 3.834217 4.044631 4.165284 3.794986 19 H 2.785144 2.651514 3.165445 3.719566 2.657723 20 H 2.844855 3.876742 2.959066 2.337692 3.449770 21 H 3.501721 4.314974 4.226982 3.925973 4.619118 22 H 3.397415 4.146083 4.530056 4.422789 5.340460 23 C 4.420965 5.445380 4.950156 4.349695 5.781418 24 H 5.121268 6.093654 5.720569 5.169244 6.640846 25 H 5.016145 5.997627 5.609054 5.012640 6.309047 26 H 4.611004 5.707648 4.783664 3.981050 5.592401 27 H 2.831658 3.852988 2.856850 2.348504 3.910448 28 C 3.915044 4.669073 4.530193 4.358104 5.623094 29 H 4.769159 5.628373 5.218028 4.830474 6.304614 30 H 4.182971 4.803021 4.614265 4.547594 5.720364 31 H 4.270206 4.875765 5.180351 5.150075 6.228480 32 H 2.188826 2.426430 3.483781 3.951651 4.338290 33 H 2.182247 2.514908 2.682473 3.153423 3.671196 11 12 13 14 15 11 H 0.000000 12 C 4.736507 0.000000 13 H 5.687500 1.113881 0.000000 14 H 4.993052 1.111304 1.782544 0.000000 15 H 4.859034 1.113959 1.792694 1.787016 0.000000 16 C 4.031863 2.474795 2.724743 3.483389 2.722178 17 H 3.801942 3.476185 3.732481 4.394665 3.787576 18 H 5.126016 2.678443 2.449457 3.729156 3.001416 19 H 4.083536 2.773091 3.147645 3.805168 2.550883 20 H 3.911607 3.493184 3.754575 3.901961 4.355499 21 H 5.223863 2.717175 2.495350 3.113882 3.742289 22 H 5.152870 2.851449 3.148632 2.274420 3.869150 23 C 5.577495 4.533952 4.670163 4.283617 5.606281 24 H 6.207815 5.214462 5.385090 4.750525 6.266767 25 H 6.367640 4.644302 4.510582 4.495111 5.754666 26 H 5.365360 5.179067 5.377500 5.072485 6.206377 27 H 3.089088 4.473546 5.174821 4.323277 5.216170 28 C 4.568079 4.892368 5.592718 4.246574 5.632171 29 H 5.292003 5.675099 6.247022 5.067744 6.515847 30 H 4.379275 5.537856 6.362942 4.910755 6.128274 31 H 5.276791 4.729749 5.374150 3.884853 5.444610 32 H 3.676788 2.849301 3.835071 2.229658 3.221859 33 H 2.386152 4.125877 5.164819 3.824630 4.394994 16 17 18 19 20 16 C 0.000000 17 H 1.113095 0.000000 18 H 1.114010 1.779333 0.000000 19 H 1.114056 1.800725 1.795967 0.000000 20 H 2.684018 2.442300 3.078414 3.708302 0.000000 21 H 2.751285 3.077472 2.581500 3.792271 1.781074 22 H 4.287249 4.792528 4.515086 5.045632 3.081214 23 C 5.016177 5.079350 5.196884 6.002741 2.702973 24 H 6.005436 6.127085 6.207134 6.941863 3.767461 25 H 5.092308 5.199014 5.030451 6.136273 2.974358 26 H 5.179638 5.000549 5.444797 6.188079 2.564822 27 H 4.522924 4.398548 5.260862 5.213193 2.614262 28 C 5.897966 6.095396 6.521722 6.506923 4.245186 29 H 6.524746 6.612924 7.070014 7.248928 4.496085 30 H 6.442982 6.590564 7.191197 6.927396 4.956591 31 H 6.176332 6.553240 6.704670 6.739297 4.791570 32 H 4.317966 4.886131 5.018566 4.570424 4.057581 33 H 4.729271 4.950543 5.664702 4.922705 4.201651 21 22 23 24 25 21 H 0.000000 22 H 2.493514 0.000000 23 C 2.733895 2.152423 0.000000 24 H 3.726148 2.478618 1.113247 0.000000 25 H 2.463287 2.538005 1.114299 1.782510 0.000000 26 H 3.188094 3.096698 1.113955 1.802481 1.799182 27 H 3.811644 3.087295 2.780895 3.228576 3.784923 28 C 4.737309 2.780707 3.080314 2.811733 4.115241 29 H 5.023618 3.225419 2.810573 2.278079 3.856251 30 H 5.651113 3.785931 4.114136 3.856777 5.180952 31 H 4.896746 2.561882 3.413786 2.998884 4.286191 32 H 4.184612 2.619393 4.250313 4.506312 4.959783 33 H 5.000965 3.808326 4.738755 5.023964 5.652151 26 27 28 29 30 26 H 0.000000 27 H 2.560681 0.000000 28 C 3.411217 2.155403 0.000000 29 H 2.995452 2.483473 1.113243 0.000000 30 H 4.281579 2.539166 1.114239 1.782393 0.000000 31 H 4.032078 3.098995 1.113962 1.802838 1.799372 32 H 4.795736 3.086687 2.722548 3.785462 2.997114 33 H 4.901046 2.502632 2.730739 3.726802 2.461682 31 32 33 31 H 0.000000 32 H 2.583847 0.000000 33 H 3.176436 1.771810 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389496 1.412470 0.654798 2 6 0 1.474175 0.605589 -0.081841 3 6 0 1.172343 -0.904677 0.009519 4 6 0 -0.252927 -1.201958 -0.494094 5 6 0 -1.366200 -0.391133 0.204847 6 6 0 -1.038348 1.124337 0.149204 7 1 0 -1.746493 1.647568 0.838019 8 6 0 -1.255756 1.774311 -1.231901 9 1 0 -0.684313 1.261832 -2.037054 10 1 0 -2.329379 1.778559 -1.527428 11 1 0 -0.938689 2.842409 -1.229903 12 6 0 -1.521556 -0.854098 1.673647 13 1 0 -1.748074 -1.942956 1.735369 14 1 0 -0.609989 -0.686739 2.286862 15 1 0 -2.354845 -0.315835 2.180407 16 6 0 -2.712502 -0.701974 -0.490404 17 1 0 -2.676671 -0.520029 -1.587943 18 1 0 -2.997503 -1.771523 -0.364483 19 1 0 -3.537980 -0.084729 -0.067656 20 1 0 -0.281365 -0.996829 -1.588851 21 1 0 -0.468679 -2.290165 -0.378719 22 1 0 1.243978 -1.214036 1.079488 23 6 0 2.182764 -1.757822 -0.779518 24 1 0 3.209117 -1.692378 -0.353331 25 1 0 1.903226 -2.836268 -0.757691 26 1 0 2.231296 -1.442194 -1.846720 27 1 0 1.463544 0.901637 -1.158170 28 6 0 2.859372 0.969270 0.482822 29 1 0 3.685304 0.522614 -0.115211 30 1 0 3.023508 2.071260 0.468440 31 1 0 2.969210 0.623959 1.536201 32 1 0 0.457773 1.194225 1.745354 33 1 0 0.601863 2.503723 0.560548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4655275 0.8599834 0.7165719 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 702.4157624070 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.69D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -432.438696152 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0113 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19052 -10.18260 -10.18227 -10.18205 -10.17379 Alpha occ. eigenvalues -- -10.17365 -10.17337 -10.17331 -10.17295 -10.17222 Alpha occ. eigenvalues -- -10.17153 -0.84181 -0.78671 -0.75919 -0.71651 Alpha occ. eigenvalues -- -0.68069 -0.66948 -0.65360 -0.61536 -0.58248 Alpha occ. eigenvalues -- -0.55237 -0.51013 -0.46152 -0.44966 -0.43862 Alpha occ. eigenvalues -- -0.43433 -0.42262 -0.41357 -0.39987 -0.38518 Alpha occ. eigenvalues -- -0.38418 -0.37625 -0.36871 -0.35898 -0.35586 Alpha occ. eigenvalues -- -0.35167 -0.34328 -0.33820 -0.32180 -0.31723 Alpha occ. eigenvalues -- -0.31274 -0.29427 -0.28332 -0.27927 Alpha virt. eigenvalues -- 0.07326 0.08997 0.09743 0.11259 0.12861 Alpha virt. eigenvalues -- 0.13351 0.13686 0.14242 0.14797 0.15965 Alpha virt. eigenvalues -- 0.16390 0.16566 0.16944 0.17553 0.17998 Alpha virt. eigenvalues -- 0.19052 0.19298 0.20302 0.20913 0.21611 Alpha virt. eigenvalues -- 0.22353 0.22961 0.24197 0.24552 0.24640 Alpha virt. eigenvalues -- 0.24948 0.25713 0.28444 0.29089 0.29613 Alpha virt. eigenvalues -- 0.30753 0.31194 0.31791 0.48911 0.50439 Alpha virt. eigenvalues -- 0.51188 0.51776 0.52960 0.53204 0.54960 Alpha virt. eigenvalues -- 0.59150 0.59768 0.60510 0.61344 0.62739 Alpha virt. eigenvalues -- 0.64383 0.66277 0.67082 0.68782 0.71225 Alpha virt. eigenvalues -- 0.71584 0.72131 0.73313 0.75683 0.76554 Alpha virt. eigenvalues -- 0.79436 0.80701 0.81423 0.83055 0.84996 Alpha virt. eigenvalues -- 0.85802 0.86585 0.87005 0.88212 0.88877 Alpha virt. eigenvalues -- 0.89371 0.90128 0.90514 0.90868 0.91448 Alpha virt. eigenvalues -- 0.92534 0.93081 0.93552 0.94325 0.94765 Alpha virt. eigenvalues -- 0.96131 0.96839 0.97077 0.97905 0.98827 Alpha virt. eigenvalues -- 0.99804 1.01357 1.02981 1.04185 1.05156 Alpha virt. eigenvalues -- 1.06354 1.12193 1.19956 1.22721 1.29187 Alpha virt. eigenvalues -- 1.33214 1.35560 1.36784 1.38534 1.48153 Alpha virt. eigenvalues -- 1.50088 1.57008 1.58669 1.60467 1.61642 Alpha virt. eigenvalues -- 1.64219 1.66495 1.70396 1.75210 1.77401 Alpha virt. eigenvalues -- 1.80054 1.81869 1.83675 1.85904 1.86894 Alpha virt. eigenvalues -- 1.88108 1.89421 1.91436 1.92979 1.94355 Alpha virt. eigenvalues -- 1.97179 1.99444 2.01372 2.01883 2.03856 Alpha virt. eigenvalues -- 2.04991 2.06073 2.07132 2.10584 2.12504 Alpha virt. eigenvalues -- 2.13518 2.15645 2.19755 2.20095 2.21844 Alpha virt. eigenvalues -- 2.22673 2.24591 2.25796 2.26350 2.28722 Alpha virt. eigenvalues -- 2.30935 2.32917 2.35759 2.39615 2.43416 Alpha virt. eigenvalues -- 2.45186 2.49488 2.51475 2.52413 2.54130 Alpha virt. eigenvalues -- 2.58910 2.63628 2.75276 2.77934 2.78124 Alpha virt. eigenvalues -- 2.79565 2.82901 2.86419 2.88578 4.12719 Alpha virt. eigenvalues -- 4.19352 4.23390 4.29498 4.31222 4.35905 Alpha virt. eigenvalues -- 4.37567 4.47689 4.64965 4.68449 4.76322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093136 0.378760 -0.042368 -0.015780 -0.035759 0.369007 2 C 0.378760 4.908863 0.393428 -0.038699 -0.016601 -0.032219 3 C -0.042368 0.393428 4.912679 0.374956 -0.026074 -0.013026 4 C -0.015780 -0.038699 0.374956 5.114419 0.381556 -0.048807 5 C -0.035759 -0.016601 -0.026074 0.381556 4.769151 0.392648 6 C 0.369007 -0.032219 -0.013026 -0.048807 0.392648 4.944629 7 H -0.039463 0.004930 0.000117 0.006330 -0.042349 0.362537 8 C -0.052760 -0.005903 -0.000886 -0.005813 -0.041132 0.364945 9 H -0.004373 0.002040 -0.000065 0.002723 -0.005839 -0.034099 10 H 0.004646 0.000088 -0.000005 0.000012 -0.005341 -0.026731 11 H -0.005293 -0.000407 0.000046 -0.000012 0.004339 -0.028433 12 C -0.004070 -0.001721 -0.004731 -0.058410 0.375841 -0.053977 13 H 0.000017 0.000044 -0.000181 -0.004714 -0.027297 0.004782 14 H 0.001434 0.000006 0.001303 -0.004755 -0.028250 -0.004898 15 H -0.000220 0.000036 0.000077 0.005211 -0.029147 -0.005064 16 C 0.004733 0.000367 0.004350 -0.055236 0.370981 -0.050774 17 H -0.000011 -0.000022 0.000043 -0.005392 -0.025358 -0.006791 18 H -0.000131 -0.000003 -0.000006 -0.004492 -0.026808 0.005007 19 H 0.000017 0.000002 -0.000144 0.005147 -0.028813 -0.003819 20 H -0.000010 -0.007364 -0.040539 0.359502 -0.035563 -0.005856 21 H 0.000008 0.004934 -0.032338 0.354904 -0.032316 0.005600 22 H -0.004349 -0.046570 0.368792 -0.045611 -0.004905 -0.000740 23 C 0.004706 -0.044365 0.361717 -0.046263 0.003893 0.000263 24 H -0.000014 -0.004663 -0.026430 0.004411 -0.000125 -0.000006 25 H -0.000145 0.004551 -0.029337 -0.004975 0.000081 -0.000004 26 H 0.000086 -0.006266 -0.033464 -0.005470 -0.000023 -0.000013 27 H -0.047467 0.369965 -0.046750 -0.004500 -0.000628 -0.004418 28 C -0.047522 0.363548 -0.043626 0.004500 0.000379 0.004297 29 H 0.004578 -0.026739 -0.004759 -0.000011 -0.000007 -0.000147 30 H -0.005139 -0.029062 0.004522 -0.000141 -0.000005 0.000101 31 H -0.005257 -0.033565 -0.006274 0.000090 -0.000016 -0.000014 32 H 0.362125 -0.039698 -0.007217 -0.000374 -0.004659 -0.034594 33 H 0.357775 -0.033680 0.005089 0.000058 0.004642 -0.031570 7 8 9 10 11 12 1 C -0.039463 -0.052760 -0.004373 0.004646 -0.005293 -0.004070 2 C 0.004930 -0.005903 0.002040 0.000088 -0.000407 -0.001721 3 C 0.000117 -0.000886 -0.000065 -0.000005 0.000046 -0.004731 4 C 0.006330 -0.005813 0.002723 0.000012 -0.000012 -0.058410 5 C -0.042349 -0.041132 -0.005839 -0.005341 0.004339 0.375841 6 C 0.362537 0.364945 -0.034099 -0.026731 -0.028433 -0.053977 7 H 0.659588 -0.048890 0.005667 -0.004734 -0.002562 -0.008379 8 C -0.048890 5.146328 0.368932 0.367602 0.365307 0.004969 9 H 0.005667 0.368932 0.580288 -0.030088 -0.031257 0.000037 10 H -0.004734 0.367602 -0.030088 0.579570 -0.032212 0.000015 11 H -0.002562 0.365307 -0.031257 -0.032212 0.588283 -0.000120 12 C -0.008379 0.004969 0.000037 0.000015 -0.000120 5.187301 13 H 0.000048 -0.000141 0.000002 -0.000002 0.000002 0.361736 14 H -0.000168 0.000001 -0.000003 -0.000002 -0.000002 0.362471 15 H 0.005737 0.000020 0.000004 -0.000015 -0.000003 0.363044 16 C -0.004248 -0.007477 -0.001335 0.002579 0.000234 -0.065476 17 H -0.000109 0.002499 0.000697 0.000580 0.000015 0.005659 18 H -0.000125 0.000236 -0.000042 0.000000 -0.000003 -0.006479 19 H 0.004231 -0.001322 0.000201 0.001213 -0.000047 -0.004122 20 H -0.000098 0.001183 0.003385 0.000086 -0.000066 0.006210 21 H -0.000166 0.000011 -0.000124 -0.000011 0.000003 -0.008143 22 H -0.000058 0.000023 -0.000004 0.000002 0.000002 0.002434 23 C 0.000009 -0.000009 0.000014 0.000000 -0.000001 0.000141 24 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000003 25 H 0.000000 0.000001 -0.000001 0.000000 0.000000 -0.000012 26 H 0.000000 -0.000017 -0.000014 0.000000 0.000000 0.000001 27 H -0.000025 0.003164 0.002280 -0.000071 0.000414 0.000029 28 C -0.000168 0.000106 -0.000093 0.000000 -0.000049 0.000004 29 H 0.000002 0.000003 0.000005 0.000000 0.000001 0.000000 30 H -0.000005 -0.000014 0.000001 0.000000 0.000003 0.000001 31 H -0.000002 0.000002 0.000000 0.000000 0.000000 -0.000024 32 H -0.005381 0.005820 -0.000088 -0.000164 0.000067 0.001213 33 H -0.002216 -0.007836 -0.000097 0.000026 0.005848 0.000051 13 14 15 16 17 18 1 C 0.000017 0.001434 -0.000220 0.004733 -0.000011 -0.000131 2 C 0.000044 0.000006 0.000036 0.000367 -0.000022 -0.000003 3 C -0.000181 0.001303 0.000077 0.004350 0.000043 -0.000006 4 C -0.004714 -0.004755 0.005211 -0.055236 -0.005392 -0.004492 5 C -0.027297 -0.028250 -0.029147 0.370981 -0.025358 -0.026808 6 C 0.004782 -0.004898 -0.005064 -0.050774 -0.006791 0.005007 7 H 0.000048 -0.000168 0.005737 -0.004248 -0.000109 -0.000125 8 C -0.000141 0.000001 0.000020 -0.007477 0.002499 0.000236 9 H 0.000002 -0.000003 0.000004 -0.001335 0.000697 -0.000042 10 H -0.000002 -0.000002 -0.000015 0.002579 0.000580 0.000000 11 H 0.000002 -0.000002 -0.000003 0.000234 0.000015 -0.000003 12 C 0.361736 0.362471 0.363044 -0.065476 0.005659 -0.006479 13 H 0.588558 -0.031150 -0.030320 -0.005713 -0.000018 0.004647 14 H -0.031150 0.580838 -0.030671 0.005748 -0.000187 0.000028 15 H -0.030320 -0.030671 0.587553 -0.005424 -0.000009 -0.000117 16 C -0.005713 0.005748 -0.005424 5.185314 0.362581 0.361830 17 H -0.000018 -0.000187 -0.000009 0.362581 0.583940 -0.032210 18 H 0.004647 0.000028 -0.000117 0.361830 -0.032210 0.592047 19 H -0.000097 -0.000083 0.004075 0.359863 -0.030129 -0.030584 20 H -0.000019 -0.000061 -0.000165 -0.006833 0.005269 -0.000208 21 H 0.004979 -0.000071 -0.000014 -0.004030 -0.000213 0.004063 22 H 0.000290 0.003484 -0.000089 0.000013 0.000000 -0.000002 23 C -0.000035 -0.000096 0.000000 -0.000147 -0.000003 -0.000002 24 H 0.000000 0.000006 0.000000 0.000002 0.000000 0.000000 25 H 0.000002 0.000001 0.000000 -0.000004 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 27 H 0.000002 0.000000 0.000002 -0.000048 -0.000008 0.000000 28 C -0.000001 -0.000012 -0.000001 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000010 0.000000 0.000000 0.000000 0.000000 32 H -0.000087 0.003537 0.000311 -0.000028 -0.000003 0.000000 33 H 0.000002 -0.000081 -0.000024 -0.000131 -0.000001 0.000002 19 20 21 22 23 24 1 C 0.000017 -0.000010 0.000008 -0.004349 0.004706 -0.000014 2 C 0.000002 -0.007364 0.004934 -0.046570 -0.044365 -0.004663 3 C -0.000144 -0.040539 -0.032338 0.368792 0.361717 -0.026430 4 C 0.005147 0.359502 0.354904 -0.045611 -0.046263 0.004411 5 C -0.028813 -0.035563 -0.032316 -0.004905 0.003893 -0.000125 6 C -0.003819 -0.005856 0.005600 -0.000740 0.000263 -0.000006 7 H 0.004231 -0.000098 -0.000166 -0.000058 0.000009 0.000000 8 C -0.001322 0.001183 0.000011 0.000023 -0.000009 0.000000 9 H 0.000201 0.003385 -0.000124 -0.000004 0.000014 -0.000001 10 H 0.001213 0.000086 -0.000011 0.000002 0.000000 0.000000 11 H -0.000047 -0.000066 0.000003 0.000002 -0.000001 0.000000 12 C -0.004122 0.006210 -0.008143 0.002434 0.000141 0.000003 13 H -0.000097 -0.000019 0.004979 0.000290 -0.000035 0.000000 14 H -0.000083 -0.000061 -0.000071 0.003484 -0.000096 0.000006 15 H 0.004075 -0.000165 -0.000014 -0.000089 0.000000 0.000000 16 C 0.359863 -0.006833 -0.004030 0.000013 -0.000147 0.000002 17 H -0.030129 0.005269 -0.000213 0.000000 -0.000003 0.000000 18 H -0.030584 -0.000208 0.004063 -0.000002 -0.000002 0.000000 19 H 0.591258 0.000043 -0.000087 0.000002 0.000002 0.000000 20 H 0.000043 0.626069 -0.036519 0.006182 -0.004986 -0.000001 21 H -0.000087 -0.036519 0.623901 -0.004654 -0.004766 -0.000048 22 H 0.000002 0.006182 -0.004654 0.646650 -0.045761 -0.003423 23 C 0.000002 -0.004986 -0.004766 -0.045761 5.136812 0.365435 24 H 0.000000 -0.000001 -0.000048 -0.003423 0.365435 0.581184 25 H 0.000000 -0.000210 0.005371 -0.002315 0.364867 -0.031393 26 H 0.000000 0.005245 -0.000275 0.005495 0.368443 -0.030629 27 H 0.000000 0.004057 -0.000050 0.006477 -0.006475 -0.000054 28 C 0.000000 0.000024 -0.000145 -0.006315 -0.005138 0.002077 29 H 0.000000 -0.000002 -0.000001 -0.000066 0.002116 0.002027 30 H 0.000000 0.000002 0.000002 -0.000037 0.000103 -0.000055 31 H 0.000000 0.000005 0.000000 0.006137 -0.000610 0.000550 32 H -0.000007 0.000064 -0.000030 0.003707 0.000022 -0.000002 33 H -0.000002 -0.000031 0.000016 -0.000051 -0.000142 -0.000001 25 26 27 28 29 30 1 C -0.000145 0.000086 -0.047467 -0.047522 0.004578 -0.005139 2 C 0.004551 -0.006266 0.369965 0.363548 -0.026739 -0.029062 3 C -0.029337 -0.033464 -0.046750 -0.043626 -0.004759 0.004522 4 C -0.004975 -0.005470 -0.004500 0.004500 -0.000011 -0.000141 5 C 0.000081 -0.000023 -0.000628 0.000379 -0.000007 -0.000005 6 C -0.000004 -0.000013 -0.004418 0.004297 -0.000147 0.000101 7 H 0.000000 0.000000 -0.000025 -0.000168 0.000002 -0.000005 8 C 0.000001 -0.000017 0.003164 0.000106 0.000003 -0.000014 9 H -0.000001 -0.000014 0.002280 -0.000093 0.000005 0.000001 10 H 0.000000 0.000000 -0.000071 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000414 -0.000049 0.000001 0.000003 12 C -0.000012 0.000001 0.000029 0.000004 0.000000 0.000001 13 H 0.000002 0.000000 0.000002 -0.000001 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 -0.000012 0.000000 -0.000001 15 H 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 16 C -0.000004 -0.000004 -0.000048 0.000002 0.000000 0.000000 17 H 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000210 0.005245 0.004057 0.000024 -0.000002 0.000002 21 H 0.005371 -0.000275 -0.000050 -0.000145 -0.000001 0.000002 22 H -0.002315 0.005495 0.006477 -0.006315 -0.000066 -0.000037 23 C 0.364867 0.368443 -0.006475 -0.005138 0.002116 0.000103 24 H -0.031393 -0.030629 -0.000054 0.002077 0.002027 -0.000055 25 H 0.588618 -0.030741 -0.000039 0.000106 -0.000059 0.000001 26 H -0.030741 0.586780 0.006154 -0.000568 0.000537 -0.000030 27 H -0.000039 0.006154 0.646440 -0.045213 -0.003402 -0.002334 28 C 0.000106 -0.000568 -0.045213 5.134053 0.365391 0.364986 29 H -0.000059 0.000537 -0.003402 0.365391 0.581843 -0.031486 30 H 0.000001 -0.000030 -0.002334 0.364986 -0.031486 0.588432 31 H -0.000030 0.000106 0.005480 0.368636 -0.030623 -0.030748 32 H 0.000002 0.000005 0.006104 -0.004693 -0.000018 -0.000200 33 H 0.000002 -0.000001 -0.004630 -0.004901 -0.000049 0.005400 31 32 33 1 C -0.005257 0.362125 0.357775 2 C -0.033565 -0.039698 -0.033680 3 C -0.006274 -0.007217 0.005089 4 C 0.000090 -0.000374 0.000058 5 C -0.000016 -0.004659 0.004642 6 C -0.000014 -0.034594 -0.031570 7 H -0.000002 -0.005381 -0.002216 8 C 0.000002 0.005820 -0.007836 9 H 0.000000 -0.000088 -0.000097 10 H 0.000000 -0.000164 0.000026 11 H 0.000000 0.000067 0.005848 12 C -0.000024 0.001213 0.000051 13 H 0.000000 -0.000087 0.000002 14 H -0.000010 0.003537 -0.000081 15 H 0.000000 0.000311 -0.000024 16 C 0.000000 -0.000028 -0.000131 17 H 0.000000 -0.000003 -0.000001 18 H 0.000000 0.000000 0.000002 19 H 0.000000 -0.000007 -0.000002 20 H 0.000005 0.000064 -0.000031 21 H 0.000000 -0.000030 0.000016 22 H 0.006137 0.003707 -0.000051 23 C -0.000610 0.000022 -0.000142 24 H 0.000550 -0.000002 -0.000001 25 H -0.000030 0.000002 0.000002 26 H 0.000106 0.000005 -0.000001 27 H 0.005480 0.006104 -0.004630 28 C 0.368636 -0.004693 -0.004901 29 H -0.030623 -0.000018 -0.000049 30 H -0.030748 -0.000200 0.005400 31 H 0.586612 0.005060 -0.000284 32 H 0.005060 0.621940 -0.037033 33 H -0.000284 -0.037033 0.622454 Mulliken charges: 1 1 C -0.270899 2 C -0.064015 3 C -0.068902 4 C -0.264364 5 C 0.113503 6 C -0.067816 7 H 0.109950 8 C -0.458950 9 H 0.141246 10 H 0.142958 11 H 0.135904 12 C -0.455495 13 H 0.134663 14 H 0.141643 15 H 0.135212 16 C -0.451690 17 H 0.139181 18 H 0.133352 19 H 0.133202 20 H 0.121206 21 H 0.120207 22 H 0.115260 23 C -0.449746 24 H 0.141149 25 H 0.135664 26 H 0.134659 27 H 0.115544 28 C -0.449666 29 H 0.140864 30 H 0.135704 31 H 0.134776 32 H 0.124299 33 H 0.121396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025205 2 C 0.051529 3 C 0.046358 4 C -0.022951 5 C 0.113503 6 C 0.042135 8 C -0.038842 12 C -0.043977 16 C -0.045954 23 C -0.038274 28 C -0.038322 Electronic spatial extent (au): = 1980.3811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0145 Y= 0.0336 Z= 0.0250 Tot= 0.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4893 YY= -73.3994 ZZ= -73.7010 XY= -0.1152 XZ= -0.1764 YZ= -0.2738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6261 YY= 0.4639 ZZ= 0.1622 XY= -0.1152 XZ= -0.1764 YZ= -0.2738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3268 YYY= 0.0576 ZZZ= -0.8178 XYY= -1.0985 XXY= 1.2217 XXZ= 0.7688 XZZ= 1.1353 YZZ= 0.1435 YYZ= 1.0178 XYZ= -1.4627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1531.4200 YYYY= -778.4650 ZZZZ= -456.3044 XXXY= -10.4911 XXXZ= -6.4557 YYYX= 8.5491 YYYZ= -3.0314 ZZZX= 2.2729 ZZZY= 2.3272 XXYY= -388.7096 XXZZ= -331.0106 YYZZ= -215.9177 XXYZ= -2.8262 YYXZ= -0.4251 ZZXY= -1.2627 N-N= 7.024157624070D+02 E-N=-2.403040620091D+03 KE= 4.276278126335D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004299746 -0.007139839 -0.006211569 2 6 -0.007697598 -0.001401630 0.000737784 3 6 0.005367066 -0.002953912 0.005227144 4 6 0.004209872 0.004155587 0.005422258 5 6 0.010888385 0.003876006 -0.001667303 6 6 -0.007417613 0.000139259 -0.015134758 7 1 0.000965622 0.000435194 0.009710244 8 6 -0.005029386 0.012974583 -0.000050036 9 1 -0.000210607 -0.002136705 -0.010384706 10 1 -0.002913176 -0.008426551 0.007684127 11 1 0.010270479 -0.001562261 0.004110369 12 6 0.004591276 -0.011833499 -0.004338442 13 1 -0.010077710 0.001611911 -0.002939812 14 1 0.003223116 0.009669757 -0.002420391 15 1 -0.001010870 0.000623663 0.010296897 16 6 0.004044851 0.010926107 -0.001874315 17 1 0.003056744 -0.009309204 -0.005128005 18 1 -0.010061763 -0.002139513 -0.003001734 19 1 0.000318219 -0.000861483 0.010110681 20 1 0.003967223 -0.007040417 -0.003046032 21 1 -0.009469340 0.000825390 -0.002953183 22 1 -0.005260413 0.007531953 0.001410691 23 6 0.001682458 -0.003517048 0.010588386 24 1 0.003097764 0.009790297 -0.004762712 25 1 -0.009878585 0.000540698 -0.004262654 26 1 0.004988498 -0.008077279 -0.003276230 27 1 0.005362540 -0.007124748 -0.002255582 28 6 -0.007829504 -0.005161644 0.006431508 29 1 0.002669673 -0.001425800 -0.010868463 30 1 0.010354758 0.000113497 0.002960481 31 1 -0.004538099 0.008632997 0.002284786 32 1 -0.003031875 0.007863611 0.003740733 33 1 0.009667740 0.000401019 0.003859839 ------------------------------------------------------------------- Cartesian Forces: Max 0.015134758 RMS 0.006241955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011601146 RMS 0.003534797 Search for a local minimum. Step number 1 out of a maximum of 198 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 0.00238 0.00244 Eigenvalues --- 0.00408 0.00416 0.00519 0.01788 0.02024 Eigenvalues --- 0.03353 0.03437 0.03755 0.04208 0.04377 Eigenvalues --- 0.04450 0.04586 0.04661 0.04792 0.04906 Eigenvalues --- 0.05136 0.05142 0.05156 0.05232 0.05284 Eigenvalues --- 0.05292 0.05350 0.05350 0.05365 0.05370 Eigenvalues --- 0.05399 0.05405 0.05779 0.06725 0.07981 Eigenvalues --- 0.08454 0.08623 0.08954 0.10048 0.13602 Eigenvalues --- 0.14008 0.15942 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16453 0.17326 0.17691 Eigenvalues --- 0.25082 0.26896 0.26970 0.27835 0.27927 Eigenvalues --- 0.27945 0.28359 0.28363 0.28412 0.28525 Eigenvalues --- 0.28569 0.31777 0.31937 0.31963 0.32003 Eigenvalues --- 0.32038 0.32149 0.32152 0.32155 0.32162 Eigenvalues --- 0.32163 0.32174 0.32179 0.32184 0.32184 Eigenvalues --- 0.32185 0.32193 0.32226 0.32259 0.32259 Eigenvalues --- 0.32275 0.32346 0.32462 RFO step: Lambda=-8.28349660D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01599410 RMS(Int)= 0.00011097 Iteration 2 RMS(Cart)= 0.00012259 RMS(Int)= 0.00003246 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90933 0.00145 0.00000 0.00450 0.00452 2.91385 R2 2.91373 0.00185 0.00000 0.00692 0.00691 2.92063 R3 2.10567 -0.00918 0.00000 -0.02782 -0.02782 2.07785 R4 2.10839 -0.01039 0.00000 -0.03165 -0.03165 2.07674 R5 2.91554 0.00131 0.00000 0.00357 0.00354 2.91908 R6 2.10960 -0.00908 0.00000 -0.02773 -0.02773 2.08187 R7 2.90912 -0.00175 0.00000 -0.00595 -0.00595 2.90317 R8 2.91128 0.00152 0.00000 0.00459 0.00460 2.91588 R9 2.10911 -0.00914 0.00000 -0.02787 -0.02787 2.08124 R10 2.91005 -0.00178 0.00000 -0.00607 -0.00607 2.90397 R11 2.91859 0.00224 0.00000 0.00816 0.00814 2.92673 R12 2.10548 -0.00860 0.00000 -0.02607 -0.02607 2.07941 R13 2.10775 -0.00994 0.00000 -0.03024 -0.03024 2.07750 R14 2.93196 0.00332 0.00000 0.01269 0.01272 2.94467 R15 2.92502 -0.00202 0.00000 -0.00705 -0.00705 2.91797 R16 2.92299 -0.00242 0.00000 -0.00841 -0.00841 2.91457 R17 2.11253 -0.00960 0.00000 -0.02945 -0.02945 2.08308 R18 2.91360 -0.00020 0.00000 -0.00068 -0.00068 2.91292 R19 2.10215 -0.01052 0.00000 -0.03172 -0.03172 2.07043 R20 2.10433 -0.01160 0.00000 -0.03510 -0.03510 2.06923 R21 2.10547 -0.01082 0.00000 -0.03280 -0.03280 2.07267 R22 2.10493 -0.01046 0.00000 -0.03168 -0.03168 2.07325 R23 2.10006 -0.01045 0.00000 -0.03139 -0.03139 2.06867 R24 2.10508 -0.01030 0.00000 -0.03120 -0.03120 2.07387 R25 2.10344 -0.01096 0.00000 -0.03311 -0.03311 2.07033 R26 2.10517 -0.01047 0.00000 -0.03173 -0.03173 2.07344 R27 2.10526 -0.01015 0.00000 -0.03076 -0.03076 2.07450 R28 2.10373 -0.01122 0.00000 -0.03392 -0.03392 2.06981 R29 2.10572 -0.01067 0.00000 -0.03236 -0.03236 2.07337 R30 2.10507 -0.01004 0.00000 -0.03042 -0.03042 2.07465 R31 2.10372 -0.01118 0.00000 -0.03379 -0.03379 2.06994 R32 2.10561 -0.01066 0.00000 -0.03233 -0.03233 2.07328 R33 2.10508 -0.01001 0.00000 -0.03032 -0.03032 2.07476 A1 1.97970 0.00200 0.00000 0.01744 0.01744 1.99714 A2 1.89913 -0.00110 0.00000 -0.00967 -0.00967 1.88947 A3 1.91568 -0.00068 0.00000 -0.00562 -0.00563 1.91005 A4 1.91885 -0.00002 0.00000 -0.00136 -0.00134 1.91751 A5 1.90852 -0.00099 0.00000 -0.00572 -0.00568 1.90284 A6 1.83649 0.00069 0.00000 0.00387 0.00383 1.84032 A7 1.92503 -0.00031 0.00000 0.00162 0.00148 1.92650 A8 1.89191 -0.00033 0.00000 -0.00241 -0.00242 1.88949 A9 1.91201 0.00112 0.00000 0.01109 0.01102 1.92304 A10 1.89107 -0.00066 0.00000 -0.01750 -0.01751 1.87356 A11 1.96662 0.00018 0.00000 0.00656 0.00653 1.97315 A12 1.87503 -0.00003 0.00000 -0.00013 -0.00011 1.87493 A13 1.92893 0.00014 0.00000 0.00289 0.00273 1.93166 A14 1.89182 -0.00108 0.00000 -0.01984 -0.01984 1.87198 A15 1.96450 0.00047 0.00000 0.00877 0.00874 1.97324 A16 1.89577 -0.00038 0.00000 -0.00382 -0.00384 1.89193 A17 1.90989 0.00058 0.00000 0.00919 0.00910 1.91899 A18 1.87081 0.00022 0.00000 0.00198 0.00203 1.87284 A19 2.00162 0.00117 0.00000 0.01550 0.01545 2.01708 A20 1.88524 0.00026 0.00000 0.00103 0.00104 1.88629 A21 1.91071 -0.00064 0.00000 -0.00385 -0.00387 1.90684 A22 1.90669 -0.00046 0.00000 -0.00417 -0.00424 1.90245 A23 1.90282 -0.00027 0.00000 -0.00261 -0.00259 1.90024 A24 1.85077 -0.00016 0.00000 -0.00766 -0.00769 1.84308 A25 1.92223 -0.00033 0.00000 -0.00428 -0.00431 1.91792 A26 1.92278 -0.00020 0.00000 0.00018 0.00005 1.92283 A27 1.89492 0.00060 0.00000 0.00625 0.00625 1.90117 A28 1.92558 -0.00066 0.00000 -0.01177 -0.01177 1.91382 A29 1.94345 -0.00005 0.00000 0.00040 0.00042 1.94387 A30 1.85361 0.00069 0.00000 0.00998 0.00996 1.86358 A31 1.94599 -0.00151 0.00000 -0.00978 -0.00978 1.93621 A32 1.87245 0.00038 0.00000 -0.00032 -0.00047 1.87198 A33 1.92360 0.00123 0.00000 0.01069 0.01064 1.93424 A34 1.87676 -0.00012 0.00000 -0.00923 -0.00926 1.86750 A35 1.99775 -0.00014 0.00000 -0.00227 -0.00220 1.99554 A36 1.83932 0.00026 0.00000 0.01162 0.01159 1.85091 A37 1.96243 0.00222 0.00000 0.01098 0.01099 1.97343 A38 1.95550 -0.00048 0.00000 -0.00107 -0.00107 1.95443 A39 1.94164 -0.00342 0.00000 -0.01991 -0.01989 1.92175 A40 1.88068 -0.00106 0.00000 -0.00705 -0.00705 1.87363 A41 1.87209 0.00027 0.00000 -0.00173 -0.00169 1.87039 A42 1.84543 0.00258 0.00000 0.01951 0.01952 1.86494 A43 1.94483 -0.00216 0.00000 -0.01337 -0.01341 1.93142 A44 1.97822 -0.00018 0.00000 0.00049 0.00050 1.97871 A45 1.94147 -0.00118 0.00000 -0.00807 -0.00812 1.93335 A46 1.85818 0.00155 0.00000 0.01110 0.01111 1.86929 A47 1.87027 0.00140 0.00000 0.00532 0.00522 1.87549 A48 1.86482 0.00089 0.00000 0.00627 0.00627 1.87109 A49 1.96312 -0.00039 0.00000 -0.00056 -0.00055 1.96256 A50 1.94422 -0.00263 0.00000 -0.01536 -0.01537 1.92885 A51 1.94231 0.00061 0.00000 0.00164 0.00162 1.94393 A52 1.85108 0.00209 0.00000 0.01618 0.01619 1.86727 A53 1.88331 -0.00018 0.00000 -0.00155 -0.00155 1.88176 A54 1.87495 0.00066 0.00000 0.00062 0.00059 1.87554 A55 1.95649 0.00053 0.00000 0.00539 0.00539 1.96189 A56 1.94073 -0.00111 0.00000 -0.00540 -0.00542 1.93530 A57 1.94174 0.00003 0.00000 -0.00326 -0.00328 1.93846 A58 1.85530 0.00113 0.00000 0.01316 0.01315 1.86844 A59 1.88593 -0.00057 0.00000 -0.00546 -0.00545 1.88047 A60 1.87960 0.00003 0.00000 -0.00413 -0.00417 1.87543 A61 1.95600 0.00077 0.00000 0.00698 0.00698 1.96298 A62 1.94063 -0.00115 0.00000 -0.00558 -0.00561 1.93502 A63 1.94157 -0.00007 0.00000 -0.00407 -0.00409 1.93748 A64 1.85520 0.00109 0.00000 0.01340 0.01338 1.86858 A65 1.88647 -0.00066 0.00000 -0.00618 -0.00617 1.88030 A66 1.87995 0.00006 0.00000 -0.00427 -0.00432 1.87564 D1 -0.97548 0.00018 0.00000 0.01166 0.01172 -0.96376 D2 1.09228 -0.00100 0.00000 -0.01008 -0.01005 1.08222 D3 3.13335 -0.00061 0.00000 -0.00546 -0.00544 3.12792 D4 1.16612 0.00072 0.00000 0.01474 0.01475 1.18087 D5 -3.04930 -0.00046 0.00000 -0.00701 -0.00703 -3.05633 D6 -1.00823 -0.00007 0.00000 -0.00239 -0.00241 -1.01064 D7 -3.11597 0.00056 0.00000 0.01099 0.01104 -3.10494 D8 -1.04821 -0.00062 0.00000 -0.01076 -0.01074 -1.05895 D9 0.99287 -0.00023 0.00000 -0.00614 -0.00612 0.98674 D10 0.95720 0.00021 0.00000 0.00121 0.00124 0.95844 D11 3.00779 -0.00054 0.00000 -0.01558 -0.01554 2.99224 D12 -1.28143 0.00060 0.00000 0.00338 0.00342 -1.27801 D13 -1.17347 0.00024 0.00000 0.00253 0.00253 -1.17094 D14 0.87711 -0.00050 0.00000 -0.01426 -0.01425 0.86286 D15 2.87109 0.00063 0.00000 0.00470 0.00471 2.87580 D16 3.10165 -0.00001 0.00000 0.00187 0.00187 3.10352 D17 -1.13096 -0.00076 0.00000 -0.01492 -0.01491 -1.14587 D18 0.86302 0.00038 0.00000 0.00404 0.00405 0.86707 D19 0.94313 -0.00195 0.00000 -0.03176 -0.03171 0.91142 D20 -1.13256 -0.00091 0.00000 -0.01668 -0.01667 -1.14923 D21 3.08444 -0.00076 0.00000 -0.01149 -0.01145 3.07299 D22 -1.12515 -0.00097 0.00000 -0.01926 -0.01925 -1.14439 D23 3.08234 0.00007 0.00000 -0.00418 -0.00420 3.07814 D24 1.01616 0.00022 0.00000 0.00101 0.00102 1.01718 D25 3.08583 -0.00060 0.00000 -0.01156 -0.01153 3.07429 D26 1.01013 0.00044 0.00000 0.00352 0.00351 1.01364 D27 -1.05606 0.00059 0.00000 0.00871 0.00873 -1.04732 D28 -2.99786 -0.00042 0.00000 -0.00844 -0.00843 -3.00629 D29 -0.92423 0.00069 0.00000 0.00942 0.00943 -0.91480 D30 1.17112 -0.00005 0.00000 -0.00249 -0.00246 1.16866 D31 1.13536 -0.00097 0.00000 -0.02321 -0.02324 1.11212 D32 -3.07419 0.00014 0.00000 -0.00535 -0.00538 -3.07958 D33 -0.97885 -0.00060 0.00000 -0.01726 -0.01727 -0.99611 D34 -0.94619 -0.00023 0.00000 -0.00539 -0.00539 -0.95158 D35 1.12744 0.00088 0.00000 0.01247 0.01246 1.13991 D36 -3.06040 0.00013 0.00000 0.00056 0.00058 -3.05982 D37 -0.95363 0.00069 0.00000 0.01710 0.01714 -0.93649 D38 1.17689 0.00107 0.00000 0.02291 0.02296 1.19984 D39 -3.09850 0.00069 0.00000 0.01238 0.01242 -3.08608 D40 1.11967 -0.00079 0.00000 -0.00773 -0.00772 1.11196 D41 -3.03300 -0.00040 0.00000 -0.00192 -0.00190 -3.03490 D42 -1.02520 -0.00078 0.00000 -0.01245 -0.01244 -1.03763 D43 -3.12649 -0.00042 0.00000 -0.00241 -0.00241 -3.12890 D44 -0.99597 -0.00003 0.00000 0.00340 0.00341 -0.99257 D45 1.01183 -0.00041 0.00000 -0.00713 -0.00713 1.00470 D46 1.13711 -0.00112 0.00000 -0.02334 -0.02337 1.11375 D47 -3.07192 -0.00009 0.00000 -0.00672 -0.00675 -3.07867 D48 -0.97685 -0.00078 0.00000 -0.01778 -0.01779 -0.99464 D49 -2.99411 -0.00019 0.00000 -0.00683 -0.00682 -3.00093 D50 -0.91996 0.00084 0.00000 0.00980 0.00980 -0.91015 D51 1.17511 0.00015 0.00000 -0.00127 -0.00124 1.17387 D52 -0.94137 -0.00021 0.00000 -0.00534 -0.00534 -0.94671 D53 1.13278 0.00082 0.00000 0.01128 0.01128 1.14406 D54 -3.05534 0.00013 0.00000 0.00022 0.00024 -3.05510 D55 0.92118 0.00010 0.00000 -0.00186 -0.00184 0.91934 D56 -1.20685 0.00127 0.00000 0.01561 0.01563 -1.19122 D57 3.05327 0.00022 0.00000 -0.00003 -0.00001 3.05326 D58 -1.19765 -0.00069 0.00000 -0.01075 -0.01072 -1.20837 D59 2.95751 0.00048 0.00000 0.00672 0.00675 2.96426 D60 0.93444 -0.00058 0.00000 -0.00892 -0.00889 0.92555 D61 3.07029 -0.00011 0.00000 0.00211 0.00212 3.07241 D62 0.94226 0.00106 0.00000 0.01958 0.01959 0.96185 D63 -1.08081 0.00001 0.00000 0.00394 0.00395 -1.07686 D64 -0.89394 0.00066 0.00000 0.00361 0.00364 -0.89030 D65 -2.94191 0.00111 0.00000 0.01507 0.01506 -2.92685 D66 1.30441 0.00095 0.00000 0.00810 0.00811 1.31252 D67 1.23243 -0.00024 0.00000 -0.00680 -0.00675 1.22568 D68 -0.81555 0.00021 0.00000 0.00466 0.00467 -0.81088 D69 -2.85241 0.00005 0.00000 -0.00230 -0.00227 -2.85469 D70 -2.99707 0.00016 0.00000 -0.00165 -0.00161 -2.99867 D71 1.23815 0.00061 0.00000 0.00981 0.00981 1.24796 D72 -0.79872 0.00045 0.00000 0.00285 0.00287 -0.79585 D73 -1.00626 -0.00088 0.00000 -0.00976 -0.00974 -1.01599 D74 1.08934 -0.00057 0.00000 -0.00473 -0.00473 1.08461 D75 -3.09208 -0.00041 0.00000 -0.00214 -0.00217 -3.09425 D76 -3.13229 0.00010 0.00000 0.00328 0.00329 -3.12900 D77 -1.03669 0.00040 0.00000 0.00832 0.00829 -1.02840 D78 1.06506 0.00057 0.00000 0.01091 0.01086 1.07592 D79 1.04259 0.00011 0.00000 0.00336 0.00341 1.04600 D80 3.13819 0.00042 0.00000 0.00839 0.00841 -3.13658 D81 -1.04324 0.00058 0.00000 0.01098 0.01098 -1.03226 D82 -0.95577 -0.00005 0.00000 0.00031 0.00032 -0.95545 D83 1.11984 0.00054 0.00000 0.00999 0.00998 1.12983 D84 -3.07143 0.00002 0.00000 0.00153 0.00155 -3.06988 D85 1.16335 -0.00010 0.00000 -0.00063 -0.00063 1.16272 D86 -3.04422 0.00050 0.00000 0.00905 0.00903 -3.03519 D87 -0.95231 -0.00003 0.00000 0.00059 0.00060 -0.95171 D88 -3.02310 -0.00050 0.00000 -0.00848 -0.00848 -3.03158 D89 -0.94749 0.00010 0.00000 0.00119 0.00118 -0.94631 D90 1.14443 -0.00042 0.00000 -0.00726 -0.00726 1.13717 D91 1.23701 -0.00094 0.00000 -0.01093 -0.01097 1.22603 D92 -2.92485 -0.00106 0.00000 -0.01291 -0.01294 -2.93779 D93 -0.86324 -0.00040 0.00000 -0.00226 -0.00228 -0.86552 D94 -0.97296 0.00019 0.00000 -0.00484 -0.00486 -0.97781 D95 1.14838 0.00006 0.00000 -0.00682 -0.00683 1.14155 D96 -3.07320 0.00073 0.00000 0.00384 0.00383 -3.06937 D97 -3.03124 0.00024 0.00000 0.00008 0.00011 -3.03113 D98 -0.90991 0.00011 0.00000 -0.00190 -0.00186 -0.91176 D99 1.15170 0.00078 0.00000 0.00876 0.00880 1.16051 Item Value Threshold Converged? Maximum Force 0.011601 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.063982 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-4.295236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006527 0.003398 0.002089 2 6 0 -0.001004 -0.015271 1.543900 3 6 0 1.444124 0.004394 2.089195 4 6 0 2.245116 1.167677 1.467833 5 6 0 2.252704 1.222393 -0.079943 6 6 0 0.791248 1.181155 -0.619018 7 1 0 0.853047 0.996878 -1.704067 8 6 0 0.016066 2.503348 -0.454777 9 1 0 -0.017764 2.855197 0.582260 10 1 0 0.446669 3.308669 -1.058962 11 1 0 -1.021305 2.376082 -0.787434 12 6 0 3.050707 0.030144 -0.650945 13 1 0 4.080045 0.035921 -0.271344 14 1 0 2.619127 -0.943118 -0.396282 15 1 0 3.103225 0.085525 -1.745735 16 6 0 2.982572 2.503788 -0.531708 17 1 0 2.555640 3.408168 -0.084378 18 1 0 4.039007 2.468629 -0.237431 19 1 0 2.948267 2.620342 -1.622740 20 1 0 1.834799 2.111328 1.857695 21 1 0 3.283199 1.125778 1.827327 22 1 0 1.919005 -0.943313 1.790366 23 6 0 1.507825 0.084067 3.622522 24 1 0 1.073133 -0.798015 4.104863 25 1 0 2.546597 0.160294 3.967401 26 1 0 0.971759 0.967035 3.994392 27 1 0 -0.498127 0.901967 1.897793 28 6 0 -0.820836 -1.209563 2.055501 29 1 0 -0.965228 -1.183994 3.141004 30 1 0 -1.818091 -1.223555 1.598351 31 1 0 -0.330442 -2.159573 1.805663 32 1 0 0.422580 -0.950837 -0.351955 33 1 0 -1.027823 0.027074 -0.368421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541942 0.000000 3 C 2.534304 1.544710 0.000000 4 C 2.918086 2.539726 1.543019 0.000000 5 C 2.556949 3.041033 2.615814 1.548761 0.000000 6 C 1.545533 2.595634 3.024142 2.543395 1.558255 7 H 2.148155 3.507583 3.965254 3.468137 2.155847 8 C 2.541371 3.215345 3.841343 3.232507 2.604591 9 H 2.910317 3.027312 3.540486 2.958476 2.873949 10 H 3.499196 4.245454 4.671621 3.768680 2.927932 11 H 2.703593 3.492091 4.469702 4.149213 3.542693 12 C 3.113551 3.759302 3.176498 2.536174 1.544121 13 H 4.082814 4.466844 3.538533 2.769941 2.187127 14 H 2.807182 3.389734 2.907922 2.840821 2.218958 15 H 3.556849 4.524168 4.179221 3.497774 2.188771 16 C 3.923485 4.422164 3.934835 2.515392 1.542327 17 H 4.254164 4.572489 4.188743 2.743279 2.206672 18 H 4.732402 5.066023 4.268379 2.796148 2.183755 19 H 4.259378 5.066780 4.783732 3.486588 2.195060 20 H 3.351002 2.826847 2.155317 1.100377 2.172393 21 H 3.915074 3.488311 2.169856 1.099367 2.170007 22 H 2.784199 2.146728 1.101345 2.160244 2.880918 23 C 3.920196 2.570429 1.536717 2.522002 3.944475 24 H 4.314239 2.885306 2.201002 3.491621 4.794376 25 H 4.711716 3.520575 2.183439 2.711744 4.194689 26 H 4.218856 2.813557 2.186225 2.836405 4.278578 27 H 2.157729 1.101680 2.148165 2.789418 3.403114 28 C 2.524342 1.536292 2.569994 3.923861 4.463315 29 H 3.493850 2.201449 2.885055 4.316962 5.149785 30 H 2.717112 2.182824 3.520061 4.716426 5.036934 31 H 2.836348 2.185196 2.812868 4.221164 4.654659 32 H 1.099551 2.156148 2.813402 3.334871 2.854168 33 H 1.098963 2.170973 3.485816 3.922363 3.503408 6 7 8 9 10 6 C 0.000000 7 H 1.102319 0.000000 8 C 1.541452 2.128547 0.000000 9 H 2.213591 3.072287 1.095622 0.000000 10 H 2.199682 2.434272 1.094989 1.764921 0.000000 11 H 2.177513 2.501123 1.096812 1.764287 1.760225 12 C 2.535942 2.621708 3.919728 4.349394 4.206687 13 H 3.499804 3.659187 4.757916 5.046681 4.953044 14 H 2.811279 2.931370 4.319430 4.726302 4.820416 15 H 2.795556 2.428086 4.128316 4.778202 4.232919 16 C 2.561032 2.860084 2.967503 3.219693 2.712312 17 H 2.891108 3.366977 2.721273 2.715251 2.325398 18 H 3.514419 3.803605 4.028957 4.156767 3.779613 19 H 2.780548 2.651829 3.158422 3.703312 2.655115 20 H 2.843998 3.859013 2.967995 2.368979 3.444912 21 H 3.492491 4.288705 4.216616 3.929050 4.597997 22 H 3.404457 4.136625 4.532252 4.431621 5.325954 23 C 4.439341 5.443759 4.970174 4.387456 5.782768 24 H 5.129486 6.083892 5.727714 5.190832 6.627398 25 H 5.015840 5.977753 5.607954 5.029674 6.291764 26 H 4.621902 5.699773 4.802989 4.023301 5.594225 27 H 2.841615 3.848127 2.891955 2.403431 3.927754 28 C 3.932861 4.669542 4.559343 4.397458 5.632128 29 H 4.776704 5.615785 5.243001 4.874414 6.310086 30 H 4.184257 4.792835 4.633495 4.572727 5.721145 31 H 4.277585 4.866420 5.193505 5.171305 6.221869 32 H 2.180052 2.409793 3.479543 3.943672 4.317850 33 H 2.168806 2.502427 2.688697 3.149967 3.663309 11 12 13 14 15 11 H 0.000000 12 C 4.701419 0.000000 13 H 5.636176 1.097118 0.000000 14 H 4.941947 1.094693 1.763068 0.000000 15 H 4.814223 1.097447 1.769313 1.764506 0.000000 16 C 4.014067 2.477453 2.713412 3.468658 2.708582 17 H 3.788670 3.460800 3.705512 4.362912 3.754986 18 H 5.090955 2.663445 2.433290 3.698825 2.971507 19 H 4.063853 2.768394 3.128326 3.782959 2.542526 20 H 3.901811 3.478941 3.725755 3.876238 4.324059 21 H 5.189315 2.719613 2.495429 3.108979 3.725760 22 H 5.129216 2.861532 3.143189 2.295996 3.868448 23 C 5.576517 4.543778 4.666993 4.294285 5.600312 24 H 6.196461 5.216738 5.374770 4.761455 6.255511 25 H 6.344139 4.647600 4.509311 4.501611 5.740674 26 H 5.368759 5.174838 5.359563 5.063647 6.186216 27 H 3.107599 4.455375 5.139539 4.287703 5.187641 28 C 4.580318 4.883704 5.566334 4.232680 5.614704 29 H 5.301877 5.655152 6.211851 5.041628 6.484150 30 H 4.391381 5.507839 6.314273 4.872998 6.092286 31 H 5.270068 4.718258 5.346639 3.876633 5.426137 32 H 3.652785 2.821129 3.789095 2.197008 3.194139 33 H 2.386095 4.088305 5.108798 3.773897 4.354993 16 17 18 19 20 16 C 0.000000 17 H 1.095572 0.000000 18 H 1.097219 1.762537 0.000000 19 H 1.097776 1.772395 1.769692 0.000000 20 H 2.679674 2.443983 3.061984 3.689489 0.000000 21 H 2.748515 3.064843 2.576377 3.774766 1.752169 22 H 4.290187 4.780727 4.499746 5.040665 3.056543 23 C 5.028673 5.088091 5.195407 6.001695 2.707640 24 H 6.003803 6.118786 6.190548 6.928689 3.754222 25 H 5.091563 5.192849 5.023575 6.120690 2.960414 26 H 5.185610 5.010406 5.437933 6.179982 2.572881 27 H 4.536912 4.419903 5.253494 5.217720 2.628061 28 C 5.911729 6.107627 6.511890 6.511817 4.256741 29 H 6.532508 6.624768 7.056758 7.244423 4.510674 30 H 6.440233 6.588927 7.162954 6.918753 4.953010 31 H 6.179507 6.549921 6.684802 6.734350 4.788692 32 H 4.303522 4.860295 4.978394 4.554921 4.031596 33 H 4.716359 4.934945 5.625932 4.909953 4.182620 21 22 23 24 25 21 H 0.000000 22 H 2.478614 0.000000 23 C 2.731271 2.140415 0.000000 24 H 3.711138 2.468503 1.095299 0.000000 25 H 2.460622 2.520179 1.097178 1.763051 0.000000 26 H 3.172401 3.066665 1.097856 1.771407 1.769654 27 H 3.788599 3.042882 2.769025 3.198430 3.755490 28 C 4.727471 2.765486 3.090582 2.820704 4.107490 29 H 5.010980 3.193893 2.820608 2.287557 3.850059 30 H 5.620939 3.752505 4.107172 3.850046 5.155379 31 H 4.883892 2.557252 3.422590 3.018307 4.281617 32 H 4.152678 2.613213 4.247970 4.506639 4.939928 33 H 4.961186 3.779657 4.728677 5.010495 5.620816 26 27 28 29 30 26 H 0.000000 27 H 2.561352 0.000000 28 C 3.422028 2.141862 0.000000 29 H 3.017799 2.472850 1.095363 0.000000 30 H 4.280532 2.519884 1.097132 1.763155 0.000000 31 H 4.032609 3.067513 1.097918 1.771396 1.769804 32 H 4.782318 3.056461 2.721923 3.765784 2.983065 33 H 4.890398 2.486311 2.729013 3.713040 2.461055 31 32 33 31 H 0.000000 32 H 2.585228 0.000000 33 H 3.161394 1.749357 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379259 1.413951 0.640151 2 6 0 1.481986 0.611575 -0.079412 3 6 0 1.186915 -0.902403 0.003842 4 6 0 -0.245503 -1.205875 -0.482973 5 6 0 -1.371751 -0.398805 0.209028 6 6 0 -1.053179 1.124834 0.136958 7 1 0 -1.749819 1.632597 0.823964 8 6 0 -1.285056 1.757385 -1.249472 9 1 0 -0.724926 1.258510 -2.048074 10 1 0 -2.342210 1.743880 -1.534503 11 1 0 -0.971197 2.808304 -1.241726 12 6 0 -1.507320 -0.831786 1.684988 13 1 0 -1.719310 -1.905921 1.755420 14 1 0 -0.606816 -0.641824 2.277745 15 1 0 -2.334723 -0.300274 2.172111 16 6 0 -2.714562 -0.725359 -0.475802 17 1 0 -2.684378 -0.556088 -1.557798 18 1 0 -2.977495 -1.779666 -0.323505 19 1 0 -3.531789 -0.119228 -0.063665 20 1 0 -0.284625 -1.018860 -1.566635 21 1 0 -0.450252 -2.279051 -0.360575 22 1 0 1.262594 -1.192217 1.063672 23 6 0 2.198034 -1.756508 -0.776954 24 1 0 3.212060 -1.679117 -0.370210 25 1 0 1.919459 -2.817311 -0.747101 26 1 0 2.236941 -1.455833 -1.832117 27 1 0 1.471814 0.890085 -1.145258 28 6 0 2.862178 0.987198 0.481096 29 1 0 3.682306 0.542325 -0.092749 30 1 0 3.008907 2.074314 0.462462 31 1 0 2.966511 0.658413 1.523421 32 1 0 0.446688 1.202813 1.717131 33 1 0 0.584242 2.488907 0.539297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4692596 0.8564733 0.7148617 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.3755621531 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.71D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004336 -0.001129 -0.002930 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -432.442968905 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003828 -0.000971114 -0.000327152 2 6 -0.001590957 0.000490893 0.000023961 3 6 0.001350716 -0.000601889 0.000430946 4 6 -0.000614770 0.000371956 0.000428890 5 6 0.002249852 0.000475716 0.000240576 6 6 -0.002186696 0.000047663 -0.001542606 7 1 0.000070530 -0.000314175 0.000920714 8 6 -0.000889135 0.001250678 -0.000334629 9 1 0.000188576 -0.000414966 0.000253632 10 1 0.000672508 -0.000488476 0.000248060 11 1 0.000053010 -0.000549597 0.000192327 12 6 0.000727875 -0.002183711 -0.000585636 13 1 -0.000037409 0.000349256 0.000104265 14 1 -0.000145338 0.000656044 0.000203263 15 1 -0.000092522 0.000413678 0.000108747 16 6 0.000301476 0.001205712 0.000732213 17 1 -0.000457585 -0.000477065 -0.000140856 18 1 -0.000011175 -0.000464579 -0.000114114 19 1 -0.000159481 -0.000302893 0.000060847 20 1 -0.000051927 0.000080736 -0.000188899 21 1 -0.000009795 -0.000151029 0.000001651 22 1 0.000133103 -0.000043149 -0.000229429 23 6 0.000447992 -0.000216779 0.000612839 24 1 -0.000429251 0.000184081 -0.000549185 25 1 -0.000065877 0.000270023 -0.000459865 26 1 -0.000063854 0.000231910 -0.000011513 27 1 0.000070600 0.000331244 -0.000060412 28 6 -0.000748074 -0.000141925 0.000206343 29 1 0.000728776 0.000203929 -0.000168341 30 1 0.000345421 0.000145773 -0.000351872 31 1 0.000088539 -0.000228153 -0.000135294 32 1 0.000171390 0.000506637 0.000028736 33 1 -0.000050345 0.000333573 0.000401794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249852 RMS 0.000614744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023688 RMS 0.000298147 Search for a local minimum. Step number 2 out of a maximum of 198 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= -4.27D-03 DEPred=-4.30D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7631D-01 Trust test= 9.95D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.00244 Eigenvalues --- 0.00403 0.00414 0.00509 0.01763 0.02015 Eigenvalues --- 0.03305 0.03359 0.03738 0.04179 0.04363 Eigenvalues --- 0.04471 0.04640 0.04679 0.04753 0.04866 Eigenvalues --- 0.05064 0.05134 0.05172 0.05238 0.05262 Eigenvalues --- 0.05268 0.05327 0.05437 0.05445 0.05451 Eigenvalues --- 0.05456 0.05464 0.05782 0.06770 0.08084 Eigenvalues --- 0.08608 0.08785 0.09040 0.10098 0.13679 Eigenvalues --- 0.14091 0.15690 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16127 0.16594 0.17396 0.17852 Eigenvalues --- 0.25102 0.26894 0.26968 0.27549 0.27859 Eigenvalues --- 0.27934 0.28358 0.28374 0.28423 0.28514 Eigenvalues --- 0.28562 0.31576 0.31940 0.31967 0.32012 Eigenvalues --- 0.32050 0.32101 0.32150 0.32155 0.32162 Eigenvalues --- 0.32166 0.32172 0.32178 0.32182 0.32185 Eigenvalues --- 0.32191 0.32213 0.32243 0.32259 0.32271 Eigenvalues --- 0.32327 0.32435 0.33367 RFO step: Lambda=-1.53324915D-04 EMin= 2.29956461D-03 Quartic linear search produced a step of 0.01734. Iteration 1 RMS(Cart)= 0.01025008 RMS(Int)= 0.00009238 Iteration 2 RMS(Cart)= 0.00009568 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91385 -0.00028 0.00008 -0.00094 -0.00086 2.91298 R2 2.92063 -0.00039 0.00012 -0.00096 -0.00084 2.91979 R3 2.07785 -0.00038 -0.00048 -0.00119 -0.00167 2.07618 R4 2.07674 -0.00008 -0.00055 -0.00023 -0.00078 2.07596 R5 2.91908 0.00108 0.00006 0.00307 0.00312 2.92220 R6 2.08187 0.00022 -0.00048 0.00073 0.00025 2.08212 R7 2.90317 -0.00035 -0.00010 -0.00124 -0.00134 2.90183 R8 2.91588 -0.00041 0.00008 -0.00193 -0.00185 2.91403 R9 2.08124 0.00016 -0.00048 0.00054 0.00005 2.08129 R10 2.90397 -0.00039 -0.00011 -0.00140 -0.00150 2.90247 R11 2.92673 -0.00021 0.00014 -0.00081 -0.00067 2.92606 R12 2.07941 0.00002 -0.00045 0.00009 -0.00036 2.07905 R13 2.07750 0.00000 -0.00052 0.00002 -0.00050 2.07700 R14 2.94467 0.00202 0.00022 0.00829 0.00851 2.95319 R15 2.91797 0.00088 -0.00012 0.00321 0.00309 2.92105 R16 2.91457 -0.00034 -0.00015 -0.00122 -0.00137 2.91321 R17 2.08308 -0.00085 -0.00051 -0.00270 -0.00321 2.07987 R18 2.91292 -0.00014 -0.00001 -0.00048 -0.00050 2.91243 R19 2.07043 0.00011 -0.00055 0.00036 -0.00019 2.07024 R20 2.06923 -0.00023 -0.00061 -0.00071 -0.00131 2.06791 R21 2.07267 -0.00004 -0.00057 -0.00011 -0.00068 2.07200 R22 2.07325 0.00000 -0.00055 0.00003 -0.00052 2.07274 R23 2.06867 -0.00048 -0.00054 -0.00148 -0.00203 2.06664 R24 2.07387 -0.00009 -0.00054 -0.00025 -0.00079 2.07308 R25 2.07033 -0.00027 -0.00057 -0.00081 -0.00139 2.06894 R26 2.07344 -0.00003 -0.00055 -0.00006 -0.00061 2.07283 R27 2.07450 -0.00009 -0.00053 -0.00025 -0.00079 2.07371 R28 2.06981 -0.00022 -0.00059 -0.00065 -0.00124 2.06857 R29 2.07337 -0.00019 -0.00056 -0.00056 -0.00112 2.07224 R30 2.07465 0.00021 -0.00053 0.00068 0.00016 2.07480 R31 2.06994 -0.00026 -0.00059 -0.00079 -0.00138 2.06856 R32 2.07328 -0.00017 -0.00056 -0.00051 -0.00107 2.07221 R33 2.07476 0.00027 -0.00053 0.00089 0.00036 2.07513 A1 1.99714 -0.00026 0.00030 -0.00136 -0.00106 1.99608 A2 1.88947 0.00026 -0.00017 0.00258 0.00242 1.89188 A3 1.91005 -0.00015 -0.00010 -0.00335 -0.00345 1.90660 A4 1.91751 -0.00015 -0.00002 -0.00118 -0.00121 1.91631 A5 1.90284 0.00018 -0.00010 -0.00044 -0.00054 1.90230 A6 1.84032 0.00016 0.00007 0.00421 0.00428 1.84460 A7 1.92650 0.00018 0.00003 -0.00132 -0.00130 1.92520 A8 1.88949 0.00001 -0.00004 0.00123 0.00119 1.89068 A9 1.92304 -0.00023 0.00019 -0.00223 -0.00204 1.92100 A10 1.87356 -0.00010 -0.00030 0.00024 -0.00007 1.87349 A11 1.97315 -0.00008 0.00011 -0.00140 -0.00129 1.97185 A12 1.87493 0.00023 0.00000 0.00384 0.00383 1.87876 A13 1.93166 0.00008 0.00005 -0.00235 -0.00232 1.92934 A14 1.87198 0.00006 -0.00034 0.00202 0.00168 1.87366 A15 1.97324 -0.00013 0.00015 -0.00147 -0.00132 1.97192 A16 1.89193 0.00001 -0.00007 0.00121 0.00115 1.89308 A17 1.91899 -0.00018 0.00016 -0.00254 -0.00239 1.91660 A18 1.87284 0.00017 0.00004 0.00358 0.00361 1.87645 A19 2.01708 -0.00007 0.00027 -0.00121 -0.00095 2.01613 A20 1.88629 0.00007 0.00002 0.00167 0.00169 1.88798 A21 1.90684 0.00001 -0.00007 -0.00100 -0.00106 1.90578 A22 1.90245 -0.00005 -0.00007 -0.00074 -0.00081 1.90163 A23 1.90024 0.00000 -0.00004 -0.00004 -0.00008 1.90015 A24 1.84308 0.00006 -0.00013 0.00159 0.00145 1.84453 A25 1.91792 -0.00023 -0.00007 -0.00295 -0.00304 1.91489 A26 1.92283 0.00012 0.00000 0.00123 0.00124 1.92407 A27 1.90117 -0.00015 0.00011 -0.00342 -0.00332 1.89785 A28 1.91382 0.00008 -0.00020 0.00301 0.00280 1.91662 A29 1.94387 0.00005 0.00001 -0.00133 -0.00134 1.94253 A30 1.86358 0.00015 0.00017 0.00364 0.00382 1.86739 A31 1.93621 0.00014 -0.00017 0.00156 0.00139 1.93760 A32 1.87198 -0.00012 -0.00001 -0.00088 -0.00089 1.87109 A33 1.93424 -0.00008 0.00018 -0.00256 -0.00238 1.93185 A34 1.86750 0.00000 -0.00016 -0.00001 -0.00017 1.86734 A35 1.99554 -0.00024 -0.00004 -0.00284 -0.00288 1.99267 A36 1.85091 0.00031 0.00020 0.00510 0.00531 1.85622 A37 1.97343 -0.00053 0.00019 -0.00469 -0.00451 1.96892 A38 1.95443 -0.00070 -0.00002 -0.00406 -0.00409 1.95035 A39 1.92175 -0.00037 -0.00034 -0.00147 -0.00182 1.91993 A40 1.87363 0.00055 -0.00012 0.00197 0.00183 1.87546 A41 1.87039 0.00039 -0.00003 0.00168 0.00165 1.87204 A42 1.86494 0.00081 0.00034 0.00755 0.00789 1.87284 A43 1.93142 -0.00032 -0.00023 -0.00224 -0.00248 1.92895 A44 1.97871 -0.00051 0.00001 -0.00298 -0.00297 1.97574 A45 1.93335 -0.00039 -0.00014 -0.00246 -0.00260 1.93075 A46 1.86929 0.00046 0.00019 0.00297 0.00315 1.87245 A47 1.87549 0.00030 0.00009 0.00137 0.00145 1.87694 A48 1.87109 0.00054 0.00011 0.00388 0.00399 1.87508 A49 1.96256 -0.00053 -0.00001 -0.00306 -0.00308 1.95949 A50 1.92885 -0.00029 -0.00027 -0.00106 -0.00133 1.92752 A51 1.94393 -0.00035 0.00003 -0.00327 -0.00325 1.94068 A52 1.86727 0.00063 0.00028 0.00588 0.00616 1.87343 A53 1.88176 0.00036 -0.00003 0.00097 0.00093 1.88270 A54 1.87554 0.00027 0.00001 0.00110 0.00111 1.87665 A55 1.96189 -0.00059 0.00009 -0.00348 -0.00339 1.95850 A56 1.93530 -0.00040 -0.00009 -0.00198 -0.00207 1.93323 A57 1.93846 0.00002 -0.00006 -0.00071 -0.00077 1.93768 A58 1.86844 0.00069 0.00023 0.00591 0.00614 1.87459 A59 1.88047 0.00021 -0.00009 0.00031 0.00021 1.88069 A60 1.87543 0.00014 -0.00007 0.00038 0.00030 1.87573 A61 1.96298 -0.00065 0.00012 -0.00393 -0.00381 1.95917 A62 1.93502 -0.00036 -0.00010 -0.00163 -0.00173 1.93328 A63 1.93748 0.00011 -0.00007 -0.00015 -0.00023 1.93726 A64 1.86858 0.00071 0.00023 0.00604 0.00627 1.87485 A65 1.88030 0.00018 -0.00011 0.00002 -0.00009 1.88020 A66 1.87564 0.00008 -0.00007 0.00006 -0.00002 1.87562 D1 -0.96376 0.00000 0.00020 -0.00268 -0.00247 -0.96623 D2 1.08222 -0.00001 -0.00017 -0.00241 -0.00258 1.07964 D3 3.12792 0.00014 -0.00009 0.00168 0.00158 3.12950 D4 1.18087 -0.00018 0.00026 -0.00319 -0.00293 1.17793 D5 -3.05633 -0.00020 -0.00012 -0.00293 -0.00305 -3.05938 D6 -1.01064 -0.00004 -0.00004 0.00116 0.00112 -1.00952 D7 -3.10494 0.00007 0.00019 0.00143 0.00162 -3.10332 D8 -1.05895 0.00005 -0.00019 0.00169 0.00150 -1.05744 D9 0.98674 0.00021 -0.00011 0.00578 0.00567 0.99241 D10 0.95844 -0.00004 0.00002 -0.00167 -0.00165 0.95679 D11 2.99224 -0.00004 -0.00027 -0.00135 -0.00162 2.99062 D12 -1.27801 0.00023 0.00006 0.00288 0.00295 -1.27506 D13 -1.17094 -0.00007 0.00004 -0.00319 -0.00314 -1.17409 D14 0.86286 -0.00007 -0.00025 -0.00287 -0.00311 0.85975 D15 2.87580 0.00020 0.00008 0.00137 0.00145 2.87725 D16 3.10352 -0.00028 0.00003 -0.00733 -0.00730 3.09622 D17 -1.14587 -0.00028 -0.00026 -0.00701 -0.00727 -1.15313 D18 0.86707 -0.00001 0.00007 -0.00277 -0.00270 0.86437 D19 0.91142 0.00022 -0.00055 0.00854 0.00799 0.91941 D20 -1.14923 0.00012 -0.00029 0.00718 0.00689 -1.14234 D21 3.07299 -0.00005 -0.00020 0.00232 0.00212 3.07511 D22 -1.14439 0.00016 -0.00033 0.00765 0.00732 -1.13708 D23 3.07814 0.00007 -0.00007 0.00629 0.00622 3.08436 D24 1.01718 -0.00010 0.00002 0.00143 0.00145 1.01863 D25 3.07429 -0.00001 -0.00020 0.00359 0.00339 3.07768 D26 1.01364 -0.00010 0.00006 0.00223 0.00229 1.01593 D27 -1.04732 -0.00028 0.00015 -0.00263 -0.00248 -1.04981 D28 -3.00629 -0.00018 -0.00015 -0.02604 -0.02619 -3.03248 D29 -0.91480 0.00003 0.00016 -0.02214 -0.02197 -0.93678 D30 1.16866 -0.00003 -0.00004 -0.02323 -0.02328 1.14539 D31 1.11212 -0.00018 -0.00040 -0.02160 -0.02200 1.09012 D32 -3.07958 0.00003 -0.00009 -0.01769 -0.01778 -3.09736 D33 -0.99611 -0.00004 -0.00030 -0.01879 -0.01909 -1.01520 D34 -0.95158 -0.00016 -0.00009 -0.02357 -0.02366 -0.97524 D35 1.13991 0.00005 0.00022 -0.01966 -0.01944 1.12046 D36 -3.05982 -0.00002 0.00001 -0.02076 -0.02075 -3.08056 D37 -0.93649 -0.00019 0.00030 -0.01025 -0.00995 -0.94644 D38 1.19984 -0.00025 0.00040 -0.01076 -0.01036 1.18948 D39 -3.08608 -0.00014 0.00022 -0.00852 -0.00830 -3.09438 D40 1.11196 -0.00007 -0.00013 -0.00842 -0.00855 1.10340 D41 -3.03490 -0.00012 -0.00003 -0.00893 -0.00897 -3.04386 D42 -1.03763 -0.00002 -0.00022 -0.00669 -0.00691 -1.04454 D43 -3.12890 0.00005 -0.00004 -0.00484 -0.00488 -3.13378 D44 -0.99257 -0.00001 0.00006 -0.00535 -0.00529 -0.99786 D45 1.00470 0.00010 -0.00012 -0.00311 -0.00323 1.00146 D46 1.11375 -0.00008 -0.00041 -0.01782 -0.01822 1.09552 D47 -3.07867 0.00012 -0.00012 -0.01400 -0.01412 -3.09279 D48 -0.99464 0.00005 -0.00031 -0.01529 -0.01560 -1.01025 D49 -3.00093 -0.00021 -0.00012 -0.02390 -0.02402 -3.02494 D50 -0.91015 0.00000 0.00017 -0.02008 -0.01991 -0.93007 D51 1.17387 -0.00008 -0.00002 -0.02137 -0.02140 1.15247 D52 -0.94671 -0.00019 -0.00009 -0.02177 -0.02186 -0.96858 D53 1.14406 0.00001 0.00020 -0.01796 -0.01776 1.12630 D54 -3.05510 -0.00006 0.00000 -0.01925 -0.01925 -3.07435 D55 0.91934 0.00002 -0.00003 0.00413 0.00409 0.92343 D56 -1.19122 -0.00001 0.00027 0.00150 0.00177 -1.18944 D57 3.05326 -0.00017 0.00000 -0.00160 -0.00159 3.05167 D58 -1.20837 0.00001 -0.00019 0.00337 0.00318 -1.20519 D59 2.96426 -0.00001 0.00012 0.00074 0.00086 2.96512 D60 0.92555 -0.00017 -0.00015 -0.00236 -0.00251 0.92304 D61 3.07241 -0.00003 0.00004 0.00190 0.00194 3.07435 D62 0.96185 -0.00005 0.00034 -0.00072 -0.00038 0.96147 D63 -1.07686 -0.00021 0.00007 -0.00382 -0.00375 -1.08060 D64 -0.89030 -0.00010 0.00006 0.00114 0.00121 -0.88909 D65 -2.92685 -0.00004 0.00026 0.00136 0.00162 -2.92523 D66 1.31252 -0.00029 0.00014 -0.00332 -0.00318 1.30934 D67 1.22568 -0.00005 -0.00012 0.00271 0.00259 1.22827 D68 -0.81088 0.00001 0.00008 0.00293 0.00301 -0.80787 D69 -2.85469 -0.00024 -0.00004 -0.00176 -0.00180 -2.85648 D70 -2.99867 0.00022 -0.00003 0.00830 0.00827 -2.99040 D71 1.24796 0.00028 0.00017 0.00852 0.00869 1.25664 D72 -0.79585 0.00003 0.00005 0.00383 0.00388 -0.79197 D73 -1.01599 -0.00007 -0.00017 -0.00287 -0.00303 -1.01903 D74 1.08461 -0.00006 -0.00008 -0.00271 -0.00280 1.08181 D75 -3.09425 0.00000 -0.00004 -0.00155 -0.00159 -3.09584 D76 -3.12900 0.00009 0.00006 -0.00192 -0.00186 -3.13086 D77 -1.02840 0.00010 0.00014 -0.00177 -0.00162 -1.03003 D78 1.07592 0.00016 0.00019 -0.00061 -0.00042 1.07550 D79 1.04600 -0.00011 0.00006 -0.00418 -0.00412 1.04188 D80 -3.13658 -0.00010 0.00015 -0.00403 -0.00389 -3.14047 D81 -1.03226 -0.00004 0.00019 -0.00287 -0.00268 -1.03494 D82 -0.95545 0.00001 0.00001 -0.00540 -0.00539 -0.96084 D83 1.12983 0.00026 0.00017 -0.00069 -0.00052 1.12930 D84 -3.06988 0.00018 0.00003 -0.00213 -0.00211 -3.07199 D85 1.16272 -0.00035 -0.00001 -0.01223 -0.01223 1.15048 D86 -3.03519 -0.00010 0.00016 -0.00752 -0.00736 -3.04256 D87 -0.95171 -0.00018 0.00001 -0.00896 -0.00895 -0.96066 D88 -3.03158 -0.00012 -0.00015 -0.00706 -0.00720 -3.03879 D89 -0.94631 0.00013 0.00002 -0.00236 -0.00234 -0.94864 D90 1.13717 0.00004 -0.00013 -0.00380 -0.00392 1.13325 D91 1.22603 -0.00005 -0.00019 -0.02111 -0.02130 1.20473 D92 -2.93779 -0.00025 -0.00022 -0.02500 -0.02522 -2.96301 D93 -0.86552 0.00007 -0.00004 -0.01910 -0.01914 -0.88466 D94 -0.97781 0.00002 -0.00008 -0.01880 -0.01889 -0.99670 D95 1.14155 -0.00018 -0.00012 -0.02269 -0.02280 1.11874 D96 -3.06937 0.00014 0.00007 -0.01679 -0.01673 -3.08609 D97 -3.03113 -0.00005 0.00000 -0.02057 -0.02057 -3.05170 D98 -0.91176 -0.00025 -0.00003 -0.02446 -0.02448 -0.93625 D99 1.16051 0.00007 0.00015 -0.01856 -0.01841 1.14210 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.043683 0.001800 NO RMS Displacement 0.010254 0.001200 NO Predicted change in Energy=-7.928212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003256 0.001692 0.002206 2 6 0 -0.002707 -0.012358 1.543615 3 6 0 1.445321 0.003211 2.086023 4 6 0 2.242755 1.168581 1.466427 5 6 0 2.254941 1.220046 -0.081074 6 6 0 0.789262 1.176605 -0.621550 7 1 0 0.851157 0.988556 -1.704220 8 6 0 0.015542 2.498975 -0.454329 9 1 0 -0.030471 2.835339 0.587262 10 1 0 0.462751 3.307338 -1.040871 11 1 0 -1.016901 2.376054 -0.802412 12 6 0 3.058546 0.028201 -0.649478 13 1 0 4.087025 0.041312 -0.268523 14 1 0 2.628713 -0.943639 -0.391073 15 1 0 3.110593 0.084063 -1.743846 16 6 0 2.978752 2.505641 -0.528152 17 1 0 2.538738 3.404978 -0.085149 18 1 0 4.033306 2.475678 -0.227820 19 1 0 2.949024 2.618626 -1.619275 20 1 0 1.827732 2.111668 1.852109 21 1 0 3.279610 1.129981 1.829005 22 1 0 1.919579 -0.943698 1.783593 23 6 0 1.510871 0.084202 3.618407 24 1 0 1.056991 -0.788446 4.098740 25 1 0 2.551073 0.142951 3.960499 26 1 0 0.991294 0.977957 3.988148 27 1 0 -0.495561 0.907697 1.896582 28 6 0 -0.822159 -1.205474 2.056433 29 1 0 -0.942112 -1.188992 3.144350 30 1 0 -1.826132 -1.205938 1.615415 31 1 0 -0.343476 -2.156376 1.787184 32 1 0 0.417286 -0.952474 -0.351645 33 1 0 -1.032229 0.030054 -0.363561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541485 0.000000 3 C 2.534137 1.546362 0.000000 4 C 2.919063 2.538242 1.542040 0.000000 5 C 2.561524 3.042270 2.613902 1.548405 0.000000 6 C 1.545089 2.593991 3.022949 2.544082 1.562759 7 H 2.145863 3.504190 3.961046 3.467270 2.158426 8 C 2.538700 3.209192 3.837513 3.227961 2.605742 9 H 2.893611 3.004125 3.527776 2.952723 2.877317 10 H 3.496632 4.232801 4.654049 3.745563 2.913751 11 H 2.706607 3.498135 4.476157 4.151022 3.544240 12 C 3.124131 3.765976 3.175860 2.538314 1.545755 13 H 4.092925 4.473548 3.538918 2.771664 2.186568 14 H 2.818039 3.396273 2.903954 2.839145 2.217507 15 H 3.565252 4.528723 4.177028 3.497881 2.188014 16 C 3.924871 4.418330 3.930329 2.511527 1.541602 17 H 4.244839 4.559606 4.181097 2.737968 2.203290 18 H 4.734429 5.061394 4.261999 2.790170 2.181909 19 H 4.260879 5.063464 4.778154 3.481811 2.191766 20 H 3.347066 2.820845 2.155585 1.100185 2.171334 21 H 3.917235 3.487118 2.168014 1.099100 2.169437 22 H 2.781977 2.149457 1.101372 2.160267 2.875975 23 C 3.918752 2.570020 1.535921 2.518441 3.940804 24 H 4.303054 2.872967 2.197396 3.487844 4.789569 25 H 4.709502 3.519551 2.180796 2.714290 4.193106 26 H 4.221025 2.818600 2.185029 2.821625 4.267784 27 H 2.158315 1.101813 2.149653 2.784146 3.402050 28 C 2.521588 1.535580 2.569681 3.921471 4.463252 29 H 3.490633 2.197567 2.870756 4.303133 5.140814 30 H 2.721667 2.180519 3.519363 4.713425 5.041689 31 H 2.821990 2.184550 2.820091 4.224549 4.652137 32 H 1.098665 2.156901 2.812902 3.337154 2.858326 33 H 1.098552 2.167725 3.484169 3.920538 3.507330 6 7 8 9 10 6 C 0.000000 7 H 1.100622 0.000000 8 C 1.541190 2.131161 0.000000 9 H 2.210110 3.072258 1.095523 0.000000 10 H 2.196010 2.442875 1.094293 1.765466 0.000000 11 H 2.175687 2.495605 1.096453 1.764988 1.764518 12 C 2.543474 2.628180 3.924625 4.353341 4.200485 13 H 3.505532 3.664606 4.759370 5.049032 4.939514 14 H 2.816405 2.935548 4.322529 4.723249 4.815021 15 H 2.800316 2.434076 4.132069 4.782245 4.230217 16 C 2.562991 2.865544 2.964137 3.226185 2.689954 17 H 2.883407 3.362799 2.706225 2.716148 2.287501 18 H 3.516594 3.810166 4.024211 4.160288 3.755206 19 H 2.781986 2.658080 3.158596 3.713914 2.643941 20 H 2.841082 3.855199 2.958665 2.361452 3.414986 21 H 3.494170 4.289646 4.212114 3.925151 4.572938 22 H 3.399708 4.127950 4.526108 4.417581 5.307659 23 C 4.437488 5.439066 4.965312 4.374052 5.761600 24 H 5.119985 6.072434 5.711585 5.161867 6.598801 25 H 5.016731 5.974430 5.609855 5.029120 6.275997 26 H 4.618398 5.694103 4.795956 4.007480 5.567442 27 H 2.839731 3.845252 2.884472 2.376223 3.912195 28 C 3.929704 4.664361 4.552868 4.371888 5.622255 29 H 4.772390 5.609471 5.241059 4.854383 6.301325 30 H 4.185787 4.796213 4.626228 4.540201 5.715286 31 H 4.265426 4.848469 5.179341 5.143443 6.204842 32 H 2.178117 2.405266 3.476269 3.928048 4.315448 33 H 2.167710 2.502646 2.683586 3.126853 3.665283 11 12 13 14 15 11 H 0.000000 12 C 4.705854 0.000000 13 H 5.637918 1.096845 0.000000 14 H 4.947733 1.093620 1.764036 0.000000 15 H 4.814117 1.097028 1.769696 1.765892 0.000000 16 C 4.007150 2.481692 2.714516 3.469705 2.712809 17 H 3.770374 3.462844 3.707434 4.360294 3.755898 18 H 5.083765 2.667976 2.435299 3.700171 2.978180 19 H 4.056435 2.768176 3.124440 3.781642 2.542760 20 H 3.899784 3.480470 3.726641 3.874060 4.322939 21 H 5.190093 2.721335 2.497347 3.106817 3.726630 22 H 5.131383 2.856863 3.143126 2.287365 3.862334 23 C 5.584430 4.540184 4.663328 4.287418 5.595789 24 H 6.191638 5.217156 5.379832 4.759497 6.254148 25 H 6.356297 4.639244 4.500456 4.485854 5.732022 26 H 5.379311 5.165573 5.346036 5.054825 6.176263 27 H 3.116479 4.459553 5.141828 4.292074 5.189936 28 C 4.586748 4.889149 5.573148 4.238792 5.618857 29 H 5.319030 5.646234 6.201094 5.030924 6.476074 30 H 4.396750 5.523850 6.330109 4.892896 6.109008 31 H 5.263310 4.720535 5.355847 3.879361 5.423867 32 H 3.652284 2.833140 3.802829 2.211796 3.204143 33 H 2.386742 4.100755 5.120148 3.788315 4.367044 16 17 18 19 20 16 C 0.000000 17 H 1.094838 0.000000 18 H 1.096897 1.765697 0.000000 19 H 1.097359 1.772068 1.769816 0.000000 20 H 2.673145 2.435395 3.053385 3.683043 0.000000 21 H 2.745751 3.064064 2.570892 3.770409 1.752768 22 H 4.285318 4.773524 4.495081 5.032833 3.057514 23 C 5.021154 5.079408 5.184138 5.993738 2.707550 24 H 5.996024 6.106170 6.183209 6.919799 3.748607 25 H 5.090501 5.196945 5.018032 6.117287 2.973950 26 H 5.165344 4.987661 5.410304 6.161793 2.558827 27 H 4.528091 4.401209 5.242355 5.210921 2.617101 28 C 5.907569 6.094117 6.507244 6.508178 4.250541 29 H 6.520027 6.606856 7.039611 7.234018 4.498476 30 H 6.438758 6.573017 7.161342 6.920449 4.940977 31 H 6.175142 6.537694 6.683740 6.726452 4.789004 32 H 4.307067 4.853758 4.984291 4.557339 4.029250 33 H 4.716310 4.921324 5.626646 4.912015 4.173929 21 22 23 24 25 21 H 0.000000 22 H 2.480300 0.000000 23 C 2.724711 2.142466 0.000000 24 H 3.711077 2.475494 1.094642 0.000000 25 H 2.459322 2.513665 1.096585 1.766038 0.000000 26 H 3.149826 3.068312 1.097938 1.771081 1.769438 27 H 3.782313 3.045214 2.769222 3.183837 3.758532 28 C 4.725525 2.767688 3.089669 2.806446 4.101513 29 H 4.993066 3.178224 2.804083 2.251158 3.826553 30 H 5.618784 3.758644 4.100247 3.828003 5.145760 31 H 4.891691 2.567493 3.436884 3.029164 4.288195 32 H 4.157494 2.610786 4.246403 4.499118 4.934328 33 H 4.960760 3.777781 4.725077 4.994689 5.616964 26 27 28 29 30 26 H 0.000000 27 H 2.567162 0.000000 28 C 3.433294 2.144226 0.000000 29 H 3.024190 2.480410 1.094634 0.000000 30 H 4.282190 2.513350 1.096566 1.766188 0.000000 31 H 4.055848 3.069794 1.098111 1.770902 1.769492 32 H 4.784335 3.057458 2.720123 3.758442 2.994410 33 H 4.891885 2.483247 2.725257 3.714785 2.464610 31 32 33 31 H 0.000000 32 H 2.569577 0.000000 33 H 3.143336 1.751170 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384109 1.414603 0.642854 2 6 0 1.482271 0.610418 -0.080680 3 6 0 1.183069 -0.904276 0.005426 4 6 0 -0.247836 -1.202014 -0.486256 5 6 0 -1.373182 -0.398155 0.210138 6 6 0 -1.049513 1.129212 0.142277 7 1 0 -1.741961 1.635654 0.831771 8 6 0 -1.277998 1.761707 -1.244450 9 1 0 -0.701169 1.270326 -2.035642 10 1 0 -2.331898 1.727460 -1.537023 11 1 0 -0.977645 2.816119 -1.229871 12 6 0 -1.511479 -0.839430 1.685098 13 1 0 -1.728120 -1.912908 1.746569 14 1 0 -0.609913 -0.655549 2.276174 15 1 0 -2.337911 -0.306950 2.171868 16 6 0 -2.712306 -0.718125 -0.483333 17 1 0 -2.675403 -0.533965 -1.561941 18 1 0 -2.974968 -1.773512 -0.340682 19 1 0 -3.528920 -0.115135 -0.066509 20 1 0 -0.286390 -1.006960 -1.568326 21 1 0 -0.453719 -2.275417 -0.370322 22 1 0 1.254860 -1.193535 1.065707 23 6 0 2.190812 -1.760022 -0.776370 24 1 0 3.207202 -1.667429 -0.380618 25 1 0 1.916906 -2.820921 -0.732019 26 1 0 2.216008 -1.470062 -1.835028 27 1 0 1.469145 0.887705 -1.146950 28 6 0 2.862882 0.981575 0.479823 29 1 0 3.677705 0.513623 -0.081699 30 1 0 3.018975 2.066327 0.442327 31 1 0 2.958168 0.670959 1.528768 32 1 0 0.451509 1.203172 1.718874 33 1 0 0.592573 2.488030 0.537418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4684276 0.8578800 0.7155700 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.5729590012 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.70D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000961 0.000240 0.000992 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -432.443033591 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188939 0.000080955 0.000046724 2 6 -0.000046511 -0.000335393 -0.000129541 3 6 0.000138968 0.000354012 0.000276792 4 6 -0.000203044 -0.000285659 -0.000113855 5 6 0.000548215 0.000200270 0.000315258 6 6 -0.000548852 -0.000017129 0.000040768 7 1 0.000115346 -0.000030630 -0.000135005 8 6 -0.000062340 0.000381198 -0.000312601 9 1 0.000040315 -0.000094396 0.000102034 10 1 -0.000123404 0.000031398 -0.000088232 11 1 -0.000058196 -0.000089017 -0.000024642 12 6 -0.000155924 -0.000130611 -0.000170662 13 1 0.000111206 0.000100041 0.000092783 14 1 -0.000214207 -0.000042247 0.000113606 15 1 -0.000013091 0.000095148 -0.000121686 16 6 0.000084673 0.000060062 -0.000010547 17 1 0.000092862 -0.000043601 0.000075966 18 1 0.000095705 -0.000076781 -0.000001022 19 1 0.000036954 0.000051276 -0.000261529 20 1 -0.000035693 0.000017137 0.000009537 21 1 0.000238878 0.000033294 0.000062612 22 1 -0.000011852 -0.000022842 0.000011695 23 6 0.000151595 -0.000194165 0.000147949 24 1 -0.000004964 -0.000050816 0.000116888 25 1 0.000117129 0.000044282 0.000021250 26 1 -0.000089101 0.000137642 -0.000018313 27 1 0.000012639 -0.000030931 0.000045617 28 6 -0.000260122 0.000069218 0.000062415 29 1 -0.000067695 -0.000035306 0.000095221 30 1 -0.000108356 -0.000008998 -0.000086368 31 1 0.000100319 -0.000070095 -0.000080769 32 1 0.000124244 -0.000117946 0.000026776 33 1 -0.000194634 0.000020630 -0.000109114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548852 RMS 0.000153589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561891 RMS 0.000122507 Search for a local minimum. Step number 3 out of a maximum of 198 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= -6.47D-05 DEPred=-7.93D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5421D-01 Trust test= 8.16D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00233 0.00241 0.00263 Eigenvalues --- 0.00405 0.00422 0.00513 0.01766 0.02063 Eigenvalues --- 0.03335 0.03453 0.03788 0.04319 0.04388 Eigenvalues --- 0.04422 0.04624 0.04702 0.04782 0.04815 Eigenvalues --- 0.05040 0.05190 0.05201 0.05239 0.05294 Eigenvalues --- 0.05304 0.05370 0.05423 0.05459 0.05476 Eigenvalues --- 0.05492 0.05509 0.05778 0.06719 0.08022 Eigenvalues --- 0.08588 0.08770 0.09022 0.10309 0.13632 Eigenvalues --- 0.13960 0.14607 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.16529 0.16635 0.17404 0.18169 Eigenvalues --- 0.24541 0.26232 0.26930 0.27055 0.27893 Eigenvalues --- 0.27996 0.28362 0.28388 0.28489 0.28555 Eigenvalues --- 0.29239 0.31738 0.31951 0.32006 0.32016 Eigenvalues --- 0.32056 0.32115 0.32150 0.32155 0.32162 Eigenvalues --- 0.32168 0.32175 0.32182 0.32185 0.32191 Eigenvalues --- 0.32197 0.32241 0.32251 0.32259 0.32306 Eigenvalues --- 0.32369 0.32551 0.33797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.92507797D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85913 0.14087 Iteration 1 RMS(Cart)= 0.00637585 RMS(Int)= 0.00002256 Iteration 2 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91298 0.00018 0.00012 0.00054 0.00066 2.91364 R2 2.91979 0.00017 0.00012 0.00007 0.00018 2.91998 R3 2.07618 0.00014 0.00024 -0.00013 0.00011 2.07628 R4 2.07596 0.00022 0.00011 0.00036 0.00046 2.07643 R5 2.92220 0.00046 -0.00044 0.00273 0.00229 2.92449 R6 2.08212 -0.00002 -0.00004 0.00002 -0.00002 2.08211 R7 2.90183 0.00022 0.00019 0.00025 0.00044 2.90227 R8 2.91403 0.00011 0.00026 -0.00001 0.00025 2.91429 R9 2.08129 0.00001 -0.00001 0.00005 0.00004 2.08134 R10 2.90247 0.00026 0.00021 0.00035 0.00056 2.90303 R11 2.92606 0.00023 0.00009 0.00025 0.00034 2.92641 R12 2.07905 0.00003 0.00005 -0.00003 0.00002 2.07907 R13 2.07700 0.00024 0.00007 0.00050 0.00057 2.07757 R14 2.95319 0.00056 -0.00120 0.00392 0.00272 2.95591 R15 2.92105 -0.00014 -0.00043 0.00049 0.00006 2.92111 R16 2.91321 0.00020 0.00019 0.00021 0.00041 2.91361 R17 2.07987 0.00014 0.00045 -0.00058 -0.00013 2.07975 R18 2.91243 0.00028 0.00007 0.00069 0.00076 2.91319 R19 2.07024 0.00007 0.00003 0.00013 0.00016 2.07039 R20 2.06791 0.00002 0.00019 -0.00035 -0.00017 2.06775 R21 2.07200 0.00007 0.00010 -0.00001 0.00009 2.07208 R22 2.07274 0.00014 0.00007 0.00021 0.00028 2.07302 R23 2.06664 0.00014 0.00029 -0.00023 0.00005 2.06669 R24 2.07308 0.00013 0.00011 0.00010 0.00021 2.07329 R25 2.06894 -0.00004 0.00020 -0.00052 -0.00032 2.06862 R26 2.07283 0.00009 0.00009 0.00006 0.00014 2.07298 R27 2.07371 0.00026 0.00011 0.00046 0.00057 2.07428 R28 2.06857 0.00010 0.00017 -0.00012 0.00006 2.06863 R29 2.07224 0.00012 0.00016 -0.00001 0.00014 2.07239 R30 2.07480 0.00014 -0.00002 0.00042 0.00040 2.07520 R31 2.06856 0.00010 0.00019 -0.00016 0.00004 2.06860 R32 2.07221 0.00013 0.00015 0.00003 0.00018 2.07239 R33 2.07513 0.00013 -0.00005 0.00046 0.00041 2.07553 A1 1.99608 0.00021 0.00015 0.00136 0.00151 1.99760 A2 1.89188 -0.00015 -0.00034 -0.00051 -0.00085 1.89103 A3 1.90660 0.00002 0.00049 -0.00070 -0.00021 1.90639 A4 1.91631 0.00004 0.00017 -0.00121 -0.00104 1.91526 A5 1.90230 -0.00018 0.00008 -0.00031 -0.00023 1.90207 A6 1.84460 0.00006 -0.00060 0.00138 0.00077 1.84538 A7 1.92520 -0.00007 0.00018 0.00054 0.00072 1.92592 A8 1.89068 0.00001 -0.00017 0.00001 -0.00016 1.89052 A9 1.92100 -0.00008 0.00029 -0.00163 -0.00134 1.91965 A10 1.87349 0.00000 0.00001 -0.00074 -0.00073 1.87276 A11 1.97185 0.00019 0.00018 0.00133 0.00151 1.97336 A12 1.87876 -0.00005 -0.00054 0.00048 -0.00006 1.87870 A13 1.92934 0.00002 0.00033 -0.00019 0.00013 1.92948 A14 1.87366 -0.00010 -0.00024 -0.00022 -0.00046 1.87319 A15 1.97192 0.00020 0.00019 0.00123 0.00142 1.97334 A16 1.89308 -0.00007 -0.00016 -0.00041 -0.00058 1.89250 A17 1.91660 -0.00004 0.00034 -0.00091 -0.00058 1.91603 A18 1.87645 -0.00002 -0.00051 0.00049 -0.00002 1.87643 A19 2.01613 0.00010 0.00013 0.00084 0.00097 2.01710 A20 1.88798 0.00005 -0.00024 0.00008 -0.00016 1.88782 A21 1.90578 -0.00010 0.00015 -0.00025 -0.00010 1.90568 A22 1.90163 -0.00005 0.00011 -0.00067 -0.00055 1.90108 A23 1.90015 -0.00003 0.00001 -0.00025 -0.00024 1.89991 A24 1.84453 0.00001 -0.00020 0.00020 0.00000 1.84452 A25 1.91489 0.00003 0.00043 -0.00115 -0.00072 1.91416 A26 1.92407 0.00006 -0.00017 0.00007 -0.00011 1.92396 A27 1.89785 -0.00001 0.00047 0.00058 0.00105 1.89889 A28 1.91662 -0.00023 -0.00040 -0.00247 -0.00286 1.91376 A29 1.94253 0.00019 0.00019 0.00245 0.00264 1.94517 A30 1.86739 -0.00004 -0.00054 0.00059 0.00006 1.86745 A31 1.93760 -0.00022 -0.00020 -0.00207 -0.00227 1.93533 A32 1.87109 0.00009 0.00012 -0.00112 -0.00100 1.87009 A33 1.93185 -0.00004 0.00034 0.00082 0.00116 1.93301 A34 1.86734 -0.00008 0.00002 -0.00154 -0.00152 1.86582 A35 1.99267 0.00035 0.00041 0.00263 0.00304 1.99571 A36 1.85622 -0.00012 -0.00075 0.00109 0.00034 1.85656 A37 1.96892 -0.00018 0.00064 -0.00228 -0.00164 1.96728 A38 1.95035 0.00019 0.00058 0.00009 0.00066 1.95101 A39 1.91993 -0.00013 0.00026 -0.00156 -0.00130 1.91863 A40 1.87546 0.00006 -0.00026 0.00145 0.00119 1.87665 A41 1.87204 0.00010 -0.00023 0.00047 0.00024 1.87228 A42 1.87284 -0.00004 -0.00111 0.00211 0.00100 1.87384 A43 1.92895 -0.00009 0.00035 -0.00123 -0.00088 1.92807 A44 1.97574 -0.00023 0.00042 -0.00212 -0.00170 1.97404 A45 1.93075 -0.00006 0.00037 -0.00113 -0.00076 1.92999 A46 1.87245 0.00017 -0.00044 0.00189 0.00145 1.87390 A47 1.87694 0.00008 -0.00020 0.00090 0.00070 1.87764 A48 1.87508 0.00015 -0.00056 0.00198 0.00142 1.87650 A49 1.95949 0.00001 0.00043 -0.00077 -0.00034 1.95915 A50 1.92752 -0.00011 0.00019 -0.00128 -0.00110 1.92643 A51 1.94068 0.00010 0.00046 -0.00027 0.00019 1.94086 A52 1.87343 0.00001 -0.00087 0.00157 0.00070 1.87413 A53 1.88270 0.00001 -0.00013 0.00087 0.00074 1.88343 A54 1.87665 -0.00002 -0.00016 0.00003 -0.00012 1.87652 A55 1.95850 0.00015 0.00048 -0.00006 0.00042 1.95892 A56 1.93323 -0.00003 0.00029 -0.00085 -0.00056 1.93267 A57 1.93768 -0.00012 0.00011 -0.00101 -0.00091 1.93678 A58 1.87459 -0.00003 -0.00087 0.00189 0.00103 1.87561 A59 1.88069 0.00000 -0.00003 0.00015 0.00012 1.88081 A60 1.87573 0.00004 -0.00004 -0.00001 -0.00005 1.87568 A61 1.95917 0.00013 0.00054 -0.00023 0.00031 1.95948 A62 1.93328 -0.00002 0.00024 -0.00068 -0.00043 1.93285 A63 1.93726 -0.00014 0.00003 -0.00094 -0.00091 1.93634 A64 1.87485 -0.00003 -0.00088 0.00200 0.00111 1.87596 A65 1.88020 0.00002 0.00001 0.00019 0.00020 1.88040 A66 1.87562 0.00003 0.00000 -0.00022 -0.00022 1.87540 D1 -0.96623 -0.00008 0.00035 0.00132 0.00167 -0.96456 D2 1.07964 -0.00011 0.00036 0.00074 0.00110 1.08074 D3 3.12950 -0.00021 -0.00022 0.00040 0.00018 3.12968 D4 1.17793 0.00001 0.00041 0.00030 0.00072 1.17865 D5 -3.05938 -0.00003 0.00043 -0.00028 0.00015 -3.05923 D6 -1.00952 -0.00013 -0.00016 -0.00062 -0.00078 -1.01030 D7 -3.10332 0.00000 -0.00023 0.00129 0.00106 -3.10226 D8 -1.05744 -0.00004 -0.00021 0.00071 0.00049 -1.05695 D9 0.99241 -0.00014 -0.00080 0.00037 -0.00043 0.99198 D10 0.95679 0.00010 0.00023 0.00164 0.00187 0.95866 D11 2.99062 -0.00006 0.00023 -0.00198 -0.00175 2.98888 D12 -1.27506 -0.00017 -0.00042 -0.00088 -0.00130 -1.27636 D13 -1.17409 0.00012 0.00044 0.00226 0.00271 -1.17138 D14 0.85975 -0.00004 0.00044 -0.00135 -0.00091 0.85884 D15 2.87725 -0.00015 -0.00020 -0.00026 -0.00046 2.87679 D16 3.09622 0.00013 0.00103 0.00145 0.00248 3.09870 D17 -1.15313 -0.00002 0.00102 -0.00216 -0.00114 -1.15427 D18 0.86437 -0.00013 0.00038 -0.00107 -0.00069 0.86368 D19 0.91941 -0.00017 -0.00113 -0.00367 -0.00480 0.91461 D20 -1.14234 -0.00004 -0.00097 -0.00293 -0.00390 -1.14624 D21 3.07511 -0.00007 -0.00030 -0.00411 -0.00441 3.07070 D22 -1.13708 -0.00015 -0.00103 -0.00355 -0.00458 -1.14165 D23 3.08436 -0.00001 -0.00088 -0.00281 -0.00368 3.08068 D24 1.01863 -0.00004 -0.00020 -0.00399 -0.00419 1.01444 D25 3.07768 -0.00019 -0.00048 -0.00443 -0.00491 3.07277 D26 1.01593 -0.00006 -0.00032 -0.00369 -0.00401 1.01191 D27 -1.04981 -0.00009 0.00035 -0.00487 -0.00452 -1.05433 D28 -3.03248 0.00002 0.00369 -0.00413 -0.00044 -3.03292 D29 -0.93678 0.00006 0.00310 -0.00221 0.00089 -0.93589 D30 1.14539 0.00000 0.00328 -0.00355 -0.00027 1.14512 D31 1.09012 0.00003 0.00310 -0.00456 -0.00146 1.08866 D32 -3.09736 0.00007 0.00251 -0.00264 -0.00014 -3.09749 D33 -1.01520 0.00001 0.00269 -0.00398 -0.00129 -1.01649 D34 -0.97524 -0.00004 0.00333 -0.00474 -0.00141 -0.97665 D35 1.12046 0.00000 0.00274 -0.00282 -0.00008 1.12038 D36 -3.08056 -0.00006 0.00292 -0.00416 -0.00124 -3.08180 D37 -0.94644 0.00012 0.00140 0.00052 0.00192 -0.94452 D38 1.18948 0.00016 0.00146 0.00029 0.00175 1.19123 D39 -3.09438 0.00016 0.00117 0.00044 0.00161 -3.09277 D40 1.10340 -0.00003 0.00120 -0.00011 0.00109 1.10450 D41 -3.04386 0.00001 0.00126 -0.00034 0.00092 -3.04294 D42 -1.04454 0.00000 0.00097 -0.00019 0.00078 -1.04376 D43 -3.13378 -0.00011 0.00069 -0.00027 0.00041 -3.13336 D44 -0.99786 -0.00007 0.00075 -0.00050 0.00024 -0.99762 D45 1.00146 -0.00008 0.00046 -0.00035 0.00010 1.00157 D46 1.09552 -0.00004 0.00257 -0.00153 0.00104 1.09656 D47 -3.09279 -0.00001 0.00199 0.00025 0.00224 -3.09054 D48 -1.01025 -0.00006 0.00220 -0.00097 0.00122 -1.00902 D49 -3.02494 0.00009 0.00338 -0.00158 0.00180 -3.02314 D50 -0.93007 0.00012 0.00281 0.00020 0.00301 -0.92706 D51 1.15247 0.00007 0.00301 -0.00103 0.00199 1.15446 D52 -0.96858 -0.00002 0.00308 -0.00230 0.00078 -0.96779 D53 1.12630 0.00001 0.00250 -0.00051 0.00199 1.12829 D54 -3.07435 -0.00004 0.00271 -0.00174 0.00097 -3.07338 D55 0.92343 -0.00001 -0.00058 0.00326 0.00268 0.92611 D56 -1.18944 0.00021 -0.00025 0.00702 0.00677 -1.18267 D57 3.05167 0.00023 0.00022 0.00592 0.00615 3.05781 D58 -1.20519 -0.00011 -0.00045 0.00308 0.00263 -1.20256 D59 2.96512 0.00012 -0.00012 0.00684 0.00672 2.97184 D60 0.92304 0.00013 0.00035 0.00575 0.00610 0.92914 D61 3.07435 -0.00008 -0.00027 0.00333 0.00306 3.07741 D62 0.96147 0.00014 0.00005 0.00710 0.00715 0.96863 D63 -1.08060 0.00016 0.00053 0.00600 0.00653 -1.07408 D64 -0.88909 0.00005 -0.00017 -0.00305 -0.00322 -0.89231 D65 -2.92523 0.00011 -0.00023 0.00030 0.00007 -2.92516 D66 1.30934 0.00010 0.00045 -0.00155 -0.00110 1.30824 D67 1.22827 0.00000 -0.00037 -0.00527 -0.00563 1.22264 D68 -0.80787 0.00006 -0.00042 -0.00192 -0.00235 -0.81022 D69 -2.85648 0.00005 0.00025 -0.00377 -0.00352 -2.86000 D70 -2.99040 -0.00008 -0.00116 -0.00459 -0.00575 -2.99616 D71 1.25664 -0.00002 -0.00122 -0.00124 -0.00247 1.25417 D72 -0.79197 -0.00003 -0.00055 -0.00309 -0.00364 -0.79561 D73 -1.01903 -0.00001 0.00043 0.00097 0.00139 -1.01763 D74 1.08181 -0.00001 0.00039 0.00107 0.00146 1.08328 D75 -3.09584 -0.00002 0.00022 0.00135 0.00157 -3.09427 D76 -3.13086 0.00005 0.00026 0.00395 0.00421 -3.12666 D77 -1.03003 0.00006 0.00023 0.00405 0.00428 -1.02575 D78 1.07550 0.00005 0.00006 0.00432 0.00438 1.07988 D79 1.04188 -0.00001 0.00058 0.00204 0.00262 1.04450 D80 -3.14047 -0.00001 0.00055 0.00214 0.00269 -3.13778 D81 -1.03494 -0.00002 0.00038 0.00242 0.00280 -1.03214 D82 -0.96084 0.00004 0.00076 0.01068 0.01144 -0.94940 D83 1.12930 -0.00001 0.00007 0.01127 0.01135 1.14065 D84 -3.07199 -0.00004 0.00030 0.01030 0.01059 -3.06140 D85 1.15048 0.00020 0.00172 0.01118 0.01290 1.16338 D86 -3.04256 0.00014 0.00104 0.01177 0.01281 -3.02975 D87 -0.96066 0.00011 0.00126 0.01079 0.01206 -0.94861 D88 -3.03879 0.00000 0.00101 0.00996 0.01097 -3.02782 D89 -0.94864 -0.00006 0.00033 0.01055 0.01088 -0.93777 D90 1.13325 -0.00009 0.00055 0.00957 0.01013 1.14337 D91 1.20473 -0.00005 0.00300 0.00266 0.00566 1.21040 D92 -2.96301 0.00004 0.00355 0.00297 0.00652 -2.95649 D93 -0.88466 0.00003 0.00270 0.00464 0.00734 -0.87732 D94 -0.99670 0.00000 0.00266 0.00268 0.00534 -0.99136 D95 1.11874 0.00008 0.00321 0.00299 0.00620 1.12494 D96 -3.08609 0.00008 0.00236 0.00466 0.00702 -3.07908 D97 -3.05170 -0.00003 0.00290 0.00237 0.00527 -3.04643 D98 -0.93625 0.00005 0.00345 0.00267 0.00612 -0.93013 D99 1.14210 0.00005 0.00259 0.00435 0.00694 1.14904 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.034508 0.001800 NO RMS Displacement 0.006376 0.001200 NO Predicted change in Energy=-1.440402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004460 0.003266 0.001939 2 6 0 -0.002381 -0.014471 1.543656 3 6 0 1.445994 0.005205 2.088456 4 6 0 2.242148 1.170938 1.467564 5 6 0 2.255154 1.222001 -0.080126 6 6 0 0.787931 1.180574 -0.620733 7 1 0 0.850945 0.992027 -1.703183 8 6 0 0.011777 2.502080 -0.454271 9 1 0 -0.029925 2.839973 0.587094 10 1 0 0.453850 3.309876 -1.045305 11 1 0 -1.021990 2.374047 -0.796676 12 6 0 3.052292 0.025461 -0.647853 13 1 0 4.080213 0.032910 -0.264816 14 1 0 2.614714 -0.942992 -0.389610 15 1 0 3.106012 0.082263 -1.742204 16 6 0 2.985393 2.503647 -0.528831 17 1 0 2.556999 3.404335 -0.077678 18 1 0 4.042389 2.462611 -0.238271 19 1 0 2.946901 2.621331 -1.619488 20 1 0 1.825788 2.113883 1.852187 21 1 0 3.279225 1.134024 1.830603 22 1 0 1.922471 -0.941131 1.787642 23 6 0 1.511449 0.089003 3.620989 24 1 0 1.060434 -0.784096 4.103267 25 1 0 2.551704 0.152799 3.962255 26 1 0 0.988621 0.982074 3.988423 27 1 0 -0.498374 0.903221 1.898342 28 6 0 -0.819976 -1.211376 2.051276 29 1 0 -0.941236 -1.199482 3.139128 30 1 0 -1.823024 -1.212649 1.607926 31 1 0 -0.338111 -2.159946 1.778623 32 1 0 0.421711 -0.949135 -0.353061 33 1 0 -1.031188 0.029741 -0.364245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541834 0.000000 3 C 2.536055 1.547573 0.000000 4 C 2.918692 2.539467 1.542175 0.000000 5 C 2.560796 3.043353 2.614973 1.548587 0.000000 6 C 1.545186 2.595631 3.025597 2.544763 1.564198 7 H 2.145140 3.504735 3.962881 3.467144 2.158473 8 C 2.540129 3.213245 3.841461 3.231090 2.609852 9 H 2.896635 3.010584 3.531053 2.953510 2.878299 10 H 3.497477 4.238177 4.661079 3.753342 2.921556 11 H 2.704069 3.495966 4.475081 4.150766 3.546876 12 C 3.116409 3.759698 3.173010 2.538393 1.545785 13 H 4.084580 4.465466 3.532388 2.770330 2.186066 14 H 2.803951 3.383615 2.899275 2.838415 2.216361 15 H 3.559200 4.524195 4.175591 3.497726 2.187571 16 C 3.926778 4.422998 3.932195 2.512791 1.541818 17 H 4.253124 4.568083 4.180975 2.734038 2.203111 18 H 4.734020 5.066690 4.265415 2.796275 2.181359 19 H 4.259254 5.064700 4.779716 3.482844 2.192321 20 H 3.345947 2.822637 2.155595 1.100198 2.171093 21 H 3.917488 3.488598 2.168285 1.099404 2.169643 22 H 2.785568 2.150182 1.101395 2.159972 2.877217 23 C 3.921210 2.572489 1.536217 2.518282 3.941451 24 H 4.307657 2.876370 2.197980 3.487913 4.790883 25 H 4.711148 3.521498 2.180712 2.712180 4.191895 26 H 4.221219 2.819942 2.184797 2.821654 4.267876 27 H 2.158496 1.101803 2.150149 2.787060 3.405565 28 C 2.520879 1.535813 2.572172 3.923359 4.463253 29 H 3.490401 2.198007 2.872986 4.306618 5.142382 30 H 2.719805 2.180482 3.521442 4.714532 5.040692 31 H 2.820186 2.184259 2.822571 4.224842 4.649467 32 H 1.098722 2.156614 2.814413 3.335173 2.854793 33 H 1.098798 2.168060 3.486082 3.920789 3.507457 6 7 8 9 10 6 C 0.000000 7 H 1.100554 0.000000 8 C 1.541591 2.131723 0.000000 9 H 2.209375 3.071840 1.095606 0.000000 10 H 2.196771 2.441907 1.094204 1.766232 0.000000 11 H 2.175121 2.497923 1.096499 1.765248 1.765134 12 C 2.542115 2.625624 3.926302 4.352773 4.206810 13 H 3.504700 3.662919 4.762863 5.049613 4.949563 14 H 2.810708 2.929275 4.318331 4.717932 4.815200 15 H 2.799551 2.431979 4.133833 4.781704 4.235224 16 C 2.566673 2.867048 2.974551 3.232731 2.706559 17 H 2.893030 3.372256 2.726543 2.729946 2.316993 18 H 3.518720 3.807085 4.036588 4.172214 3.774490 19 H 2.781087 2.656062 3.160206 3.711914 2.649355 20 H 2.839638 3.853510 2.959913 2.360369 3.421706 21 H 3.495391 4.290030 4.215263 3.925182 4.581258 22 H 3.404274 4.131722 4.531295 4.421529 5.315402 23 C 4.439280 5.440452 4.967867 4.375864 5.767741 24 H 5.123510 6.075637 5.715749 5.165872 6.605781 25 H 5.017070 5.974452 5.610353 5.027666 6.280429 26 H 4.617791 5.693279 4.796058 4.007276 5.571630 27 H 2.842049 3.847015 2.889878 2.385335 3.919665 28 C 3.930193 4.662931 4.556241 4.379661 5.626115 29 H 4.774017 5.609154 5.246172 4.864212 6.307936 30 H 4.184677 4.793136 4.627998 4.547641 5.716382 31 H 4.264264 4.844767 5.180997 5.149166 6.206507 32 H 2.177481 2.403161 3.476949 3.930039 4.315022 33 H 2.167810 2.502234 2.684836 3.131290 3.664488 11 12 13 14 15 11 H 0.000000 12 C 4.705080 0.000000 13 H 5.638818 1.096993 0.000000 14 H 4.939035 1.093648 1.765119 0.000000 15 H 4.815257 1.097140 1.770361 1.766928 0.000000 16 C 4.018415 2.481944 2.715304 3.469309 2.711074 17 H 3.793101 3.462254 3.704282 4.358885 3.756092 18 H 5.095841 2.662282 2.430140 3.695847 2.967267 19 H 4.060821 2.773755 3.133600 3.785147 2.547006 20 H 3.897949 3.480807 3.727544 3.872020 4.322743 21 H 5.190444 2.724547 2.498963 3.112060 3.728426 22 H 5.132150 2.853495 3.133240 2.284651 3.861078 23 C 5.581712 4.538860 4.658452 4.285686 5.595223 24 H 6.190299 5.214981 5.372775 4.756782 6.253359 25 H 6.352375 4.638955 4.496537 4.488146 5.731762 26 H 5.373762 5.164194 5.343117 5.051458 6.175200 27 H 3.114583 4.456546 5.138107 4.281885 5.188366 28 C 4.583329 4.879500 5.560969 4.222209 5.610470 29 H 5.316690 5.638261 6.190362 5.016230 6.469196 30 H 4.391828 5.512728 6.317182 4.874052 6.098817 31 H 5.258988 4.707295 5.339087 3.860231 5.411627 32 H 3.650289 2.820762 3.789042 2.193316 3.193584 33 H 2.383874 4.093319 5.112369 3.773520 4.360958 16 17 18 19 20 16 C 0.000000 17 H 1.094669 0.000000 18 H 1.096973 1.766074 0.000000 19 H 1.097662 1.772652 1.770041 0.000000 20 H 2.676911 2.433992 3.066748 3.683331 0.000000 21 H 2.743927 3.052451 2.574452 3.771690 1.753017 22 H 4.285131 4.771281 4.492642 5.034791 3.057225 23 C 5.022353 5.075898 5.189755 5.994648 2.706955 24 H 5.997588 6.104339 6.187253 6.921388 3.748521 25 H 5.087675 5.185902 5.020138 6.116019 2.970722 26 H 5.167966 4.986014 5.420556 6.162036 2.558387 27 H 4.537529 4.415374 5.255029 5.215069 2.620984 28 C 5.910938 6.102556 6.510206 6.507957 4.254062 29 H 6.525757 6.616692 7.046578 7.236065 4.504556 30 H 6.441853 6.583494 7.163731 6.918655 4.943612 31 H 6.174069 6.541310 6.680170 6.723025 4.790980 32 H 4.304076 4.856747 4.976193 4.552873 4.026988 33 H 4.720194 4.934074 5.628135 4.910923 4.173551 21 22 23 24 25 21 H 0.000000 22 H 2.479697 0.000000 23 C 2.724442 2.142726 0.000000 24 H 3.710420 2.475861 1.094672 0.000000 25 H 2.456833 2.514271 1.096660 1.766789 0.000000 26 H 3.150578 3.068262 1.098150 1.771356 1.769636 27 H 3.785249 3.045387 2.769450 3.184119 3.758437 28 C 4.727901 2.768312 3.096857 2.815879 4.108654 29 H 4.996977 3.177118 2.812124 2.260264 3.834949 30 H 5.620445 3.759621 4.106753 3.837279 5.152238 31 H 4.892654 2.568233 3.445715 3.041852 4.297449 32 H 4.156120 2.614374 4.249509 4.504893 4.936910 33 H 4.961498 3.781178 4.727642 4.999587 5.618795 26 27 28 29 30 26 H 0.000000 27 H 2.566283 0.000000 28 C 3.440172 2.144374 0.000000 29 H 3.033947 2.481338 1.094655 0.000000 30 H 4.288230 2.513154 1.096661 1.767004 0.000000 31 H 4.063954 3.069692 1.098325 1.771222 1.769598 32 H 4.785335 3.057220 2.718711 3.757084 2.992281 33 H 4.892063 2.483175 2.723916 3.713852 2.461705 31 32 33 31 H 0.000000 32 H 2.566606 0.000000 33 H 3.141172 1.751924 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382792 1.415576 0.638502 2 6 0 1.483128 0.610258 -0.081204 3 6 0 1.183697 -0.905653 0.004448 4 6 0 -0.248070 -1.203186 -0.485270 5 6 0 -1.373314 -0.398466 0.210698 6 6 0 -1.050526 1.130274 0.136703 7 1 0 -1.742606 1.637191 0.826108 8 6 0 -1.279292 1.761655 -1.250931 9 1 0 -0.706001 1.264953 -2.041486 10 1 0 -2.333912 1.733118 -1.541183 11 1 0 -0.971827 2.814084 -1.237976 12 6 0 -1.504247 -0.831142 1.688906 13 1 0 -1.715817 -1.905389 1.756907 14 1 0 -0.600547 -0.638741 2.274034 15 1 0 -2.331661 -0.299027 2.174661 16 6 0 -2.714976 -0.725285 -0.475112 17 1 0 -2.679414 -0.557920 -1.556326 18 1 0 -2.979364 -1.777809 -0.314989 19 1 0 -3.529490 -0.114034 -0.065477 20 1 0 -0.287644 -1.009175 -1.567503 21 1 0 -0.454271 -2.276699 -0.368051 22 1 0 1.256268 -1.194940 1.064692 23 6 0 2.189628 -1.762990 -0.778521 24 1 0 3.206614 -1.672634 -0.383702 25 1 0 1.912710 -2.823224 -0.735122 26 1 0 2.214098 -1.471741 -1.837062 27 1 0 1.472959 0.886519 -1.147762 28 6 0 2.861624 0.984138 0.483316 29 1 0 3.679097 0.515911 -0.074152 30 1 0 3.015779 2.069234 0.444981 31 1 0 2.952754 0.675373 1.533400 32 1 0 0.447911 1.204812 1.714852 33 1 0 0.591696 2.489057 0.531941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4657519 0.8577535 0.7154505 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.3777551186 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.71D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001224 -0.000400 -0.000142 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -432.443040281 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115351 0.000149477 0.000116531 2 6 0.000187014 -0.000050696 -0.000018279 3 6 -0.000114826 0.000107596 -0.000063173 4 6 -0.000061604 -0.000094521 -0.000185137 5 6 -0.000113259 -0.000044406 0.000191750 6 6 0.000051045 -0.000061634 0.000104417 7 1 0.000051883 0.000024010 -0.000200979 8 6 0.000255407 -0.000143685 0.000082795 9 1 -0.000013555 0.000028112 0.000027831 10 1 0.000078620 0.000098342 -0.000058434 11 1 -0.000007764 0.000057937 -0.000058426 12 6 -0.000070825 0.000109144 -0.000046183 13 1 0.000033458 -0.000033584 0.000003912 14 1 0.000087575 -0.000058837 -0.000034184 15 1 0.000027720 -0.000026216 -0.000034700 16 6 -0.000227829 -0.000209985 -0.000150426 17 1 -0.000123980 0.000167679 0.000031226 18 1 0.000041660 0.000066030 0.000032279 19 1 0.000041376 0.000019870 -0.000045170 20 1 -0.000008633 0.000043521 0.000022202 21 1 0.000065372 0.000020897 0.000036553 22 1 -0.000019836 -0.000027607 0.000049994 23 6 -0.000118115 0.000016124 -0.000077833 24 1 0.000000356 -0.000064690 0.000099046 25 1 0.000032018 -0.000036167 0.000045302 26 1 -0.000016653 0.000012744 0.000002186 27 1 -0.000006375 0.000011017 0.000032224 28 6 0.000109387 0.000022635 0.000004588 29 1 -0.000084865 -0.000027624 0.000101901 30 1 -0.000063713 0.000007039 0.000033289 31 1 0.000010907 0.000009195 -0.000001640 32 1 -0.000088089 -0.000047560 -0.000005776 33 1 -0.000049225 -0.000044157 -0.000037687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255407 RMS 0.000084758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378254 RMS 0.000075629 Search for a local minimum. Step number 4 out of a maximum of 198 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= -6.69D-06 DEPred=-1.44D-05 R= 4.64D-01 Trust test= 4.64D-01 RLast= 4.87D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00227 0.00231 0.00240 0.00245 0.00269 Eigenvalues --- 0.00402 0.00467 0.00524 0.01717 0.02120 Eigenvalues --- 0.03356 0.03465 0.03895 0.04312 0.04355 Eigenvalues --- 0.04546 0.04584 0.04676 0.04721 0.04876 Eigenvalues --- 0.05029 0.05211 0.05225 0.05293 0.05304 Eigenvalues --- 0.05330 0.05371 0.05466 0.05481 0.05487 Eigenvalues --- 0.05505 0.05591 0.05816 0.06696 0.08148 Eigenvalues --- 0.08606 0.08776 0.09065 0.10295 0.13638 Eigenvalues --- 0.14123 0.14542 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16506 0.16558 0.17186 0.17478 0.18885 Eigenvalues --- 0.25249 0.26340 0.26951 0.27119 0.27907 Eigenvalues --- 0.28180 0.28383 0.28488 0.28554 0.28799 Eigenvalues --- 0.29161 0.31784 0.31951 0.32005 0.32016 Eigenvalues --- 0.32041 0.32118 0.32150 0.32156 0.32163 Eigenvalues --- 0.32168 0.32179 0.32183 0.32185 0.32191 Eigenvalues --- 0.32227 0.32239 0.32259 0.32279 0.32335 Eigenvalues --- 0.32367 0.32719 0.32801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.86082502D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61962 0.34069 0.03968 Iteration 1 RMS(Cart)= 0.00376403 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91364 0.00008 -0.00022 0.00035 0.00013 2.91378 R2 2.91998 0.00006 -0.00004 0.00035 0.00031 2.92029 R3 2.07628 0.00001 0.00003 0.00007 0.00010 2.07638 R4 2.07643 0.00006 -0.00015 0.00037 0.00022 2.07665 R5 2.92449 -0.00018 -0.00099 0.00064 -0.00035 2.92414 R6 2.08211 0.00002 0.00000 0.00004 0.00004 2.08215 R7 2.90227 0.00006 -0.00011 0.00035 0.00023 2.90250 R8 2.91429 0.00010 -0.00002 0.00019 0.00016 2.91445 R9 2.08134 0.00000 -0.00002 0.00005 0.00003 2.08136 R10 2.90303 0.00005 -0.00015 0.00040 0.00025 2.90328 R11 2.92641 -0.00002 -0.00010 0.00031 0.00020 2.92661 R12 2.07907 0.00005 0.00001 0.00011 0.00012 2.07919 R13 2.07757 0.00007 -0.00020 0.00046 0.00026 2.07783 R14 2.95591 -0.00038 -0.00137 0.00097 -0.00040 2.95550 R15 2.92111 0.00008 -0.00014 0.00023 0.00009 2.92120 R16 2.91361 -0.00005 -0.00010 0.00011 0.00001 2.91362 R17 2.07975 0.00019 0.00018 0.00028 0.00046 2.08021 R18 2.91319 -0.00011 -0.00027 0.00017 -0.00010 2.91309 R19 2.07039 0.00004 -0.00005 0.00018 0.00012 2.07052 R20 2.06775 0.00013 0.00012 0.00016 0.00028 2.06803 R21 2.07208 0.00002 -0.00001 0.00009 0.00009 2.07217 R22 2.07302 0.00003 -0.00009 0.00022 0.00013 2.07315 R23 2.06669 0.00000 0.00006 0.00003 0.00009 2.06679 R24 2.07329 0.00004 -0.00005 0.00019 0.00014 2.07344 R25 2.06862 0.00020 0.00018 0.00021 0.00039 2.06901 R26 2.07298 0.00004 -0.00003 0.00017 0.00014 2.07312 R27 2.07428 0.00004 -0.00019 0.00040 0.00021 2.07449 R28 2.06863 0.00010 0.00003 0.00022 0.00025 2.06888 R29 2.07239 0.00004 -0.00001 0.00017 0.00016 2.07254 R30 2.07520 0.00001 -0.00016 0.00026 0.00010 2.07530 R31 2.06860 0.00011 0.00004 0.00023 0.00027 2.06886 R32 2.07239 0.00004 -0.00003 0.00019 0.00016 2.07255 R33 2.07553 0.00000 -0.00017 0.00024 0.00007 2.07561 A1 1.99760 -0.00001 -0.00053 0.00129 0.00075 1.99835 A2 1.89103 0.00001 0.00023 -0.00059 -0.00036 1.89067 A3 1.90639 -0.00001 0.00022 -0.00020 0.00002 1.90640 A4 1.91526 0.00001 0.00044 -0.00032 0.00012 1.91538 A5 1.90207 0.00005 0.00011 -0.00021 -0.00010 1.90197 A6 1.84538 -0.00004 -0.00046 -0.00007 -0.00053 1.84485 A7 1.92592 0.00003 -0.00022 0.00021 -0.00001 1.92591 A8 1.89052 0.00000 0.00001 0.00009 0.00010 1.89062 A9 1.91965 0.00003 0.00059 -0.00034 0.00025 1.91991 A10 1.87276 -0.00004 0.00028 -0.00051 -0.00023 1.87253 A11 1.97336 -0.00002 -0.00052 0.00067 0.00014 1.97351 A12 1.87870 0.00000 -0.00013 -0.00015 -0.00028 1.87842 A13 1.92948 -0.00009 0.00004 -0.00026 -0.00021 1.92926 A14 1.87319 0.00006 0.00011 -0.00016 -0.00005 1.87315 A15 1.97334 -0.00008 -0.00049 0.00036 -0.00013 1.97321 A16 1.89250 0.00002 0.00017 0.00008 0.00025 1.89275 A17 1.91603 0.00013 0.00031 0.00015 0.00047 1.91649 A18 1.87643 -0.00005 -0.00014 -0.00019 -0.00033 1.87611 A19 2.01710 0.00005 -0.00033 0.00122 0.00089 2.01799 A20 1.88782 -0.00007 -0.00001 -0.00048 -0.00048 1.88733 A21 1.90568 0.00004 0.00008 0.00006 0.00014 1.90582 A22 1.90108 0.00000 0.00024 -0.00058 -0.00034 1.90074 A23 1.89991 -0.00003 0.00009 -0.00011 -0.00001 1.89990 A24 1.84452 0.00000 -0.00006 -0.00024 -0.00030 1.84423 A25 1.91416 0.00000 0.00040 0.00035 0.00075 1.91491 A26 1.92396 -0.00003 -0.00001 0.00087 0.00086 1.92482 A27 1.89889 0.00012 -0.00027 0.00038 0.00011 1.89901 A28 1.91376 0.00013 0.00098 -0.00072 0.00026 1.91402 A29 1.94517 -0.00023 -0.00095 -0.00092 -0.00187 1.94331 A30 1.86745 0.00002 -0.00017 0.00006 -0.00012 1.86733 A31 1.93533 0.00007 0.00081 0.00017 0.00098 1.93631 A32 1.87009 0.00000 0.00042 0.00008 0.00050 1.87059 A33 1.93301 0.00020 -0.00035 0.00117 0.00082 1.93384 A34 1.86582 0.00005 0.00059 -0.00107 -0.00049 1.86533 A35 1.99571 -0.00033 -0.00104 -0.00032 -0.00136 1.99434 A36 1.85656 0.00001 -0.00034 -0.00011 -0.00046 1.85610 A37 1.96728 0.00003 0.00080 -0.00081 -0.00001 1.96727 A38 1.95101 -0.00004 -0.00009 0.00009 0.00000 1.95101 A39 1.91863 0.00007 0.00057 -0.00039 0.00018 1.91881 A40 1.87665 -0.00001 -0.00053 0.00051 -0.00002 1.87663 A41 1.87228 -0.00002 -0.00016 0.00024 0.00009 1.87237 A42 1.87384 -0.00003 -0.00069 0.00044 -0.00026 1.87358 A43 1.92807 0.00001 0.00043 -0.00053 -0.00010 1.92797 A44 1.97404 0.00015 0.00077 -0.00034 0.00043 1.97446 A45 1.92999 0.00001 0.00039 -0.00039 0.00000 1.92999 A46 1.87390 -0.00008 -0.00068 0.00051 -0.00017 1.87373 A47 1.87764 -0.00003 -0.00032 0.00017 -0.00015 1.87749 A48 1.87650 -0.00007 -0.00070 0.00066 -0.00004 1.87646 A49 1.95915 -0.00004 0.00025 -0.00043 -0.00018 1.95897 A50 1.92643 0.00008 0.00047 -0.00022 0.00025 1.92668 A51 1.94086 0.00004 0.00006 0.00023 0.00028 1.94115 A52 1.87413 -0.00002 -0.00051 0.00037 -0.00014 1.87398 A53 1.88343 -0.00003 -0.00032 0.00017 -0.00015 1.88328 A54 1.87652 -0.00004 0.00000 -0.00009 -0.00008 1.87644 A55 1.95892 0.00007 -0.00003 0.00045 0.00042 1.95934 A56 1.93267 0.00002 0.00029 -0.00026 0.00003 1.93271 A57 1.93678 -0.00001 0.00038 -0.00050 -0.00012 1.93666 A58 1.87561 -0.00007 -0.00063 0.00026 -0.00038 1.87523 A59 1.88081 -0.00002 -0.00006 0.00004 -0.00002 1.88079 A60 1.87568 0.00000 0.00001 0.00003 0.00004 1.87572 A61 1.95948 0.00009 0.00003 0.00047 0.00050 1.95998 A62 1.93285 0.00002 0.00023 -0.00021 0.00002 1.93287 A63 1.93634 -0.00004 0.00036 -0.00059 -0.00023 1.93611 A64 1.87596 -0.00007 -0.00067 0.00030 -0.00038 1.87559 A65 1.88040 -0.00002 -0.00007 0.00012 0.00005 1.88046 A66 1.87540 0.00001 0.00009 -0.00007 0.00001 1.87541 D1 -0.96456 0.00006 -0.00054 0.00104 0.00050 -0.96406 D2 1.08074 0.00003 -0.00032 0.00059 0.00028 1.08102 D3 3.12968 0.00004 -0.00013 0.00027 0.00014 3.12982 D4 1.17865 0.00007 -0.00016 0.00106 0.00090 1.17955 D5 -3.05923 0.00004 0.00006 0.00061 0.00068 -3.05855 D6 -1.01030 0.00005 0.00025 0.00029 0.00054 -1.00975 D7 -3.10226 0.00002 -0.00047 0.00056 0.00009 -3.10216 D8 -1.05695 -0.00001 -0.00025 0.00011 -0.00013 -1.05708 D9 0.99198 0.00000 -0.00006 -0.00021 -0.00027 0.99171 D10 0.95866 -0.00009 -0.00065 -0.00205 -0.00270 0.95596 D11 2.98888 0.00001 0.00073 -0.00319 -0.00247 2.98641 D12 -1.27636 0.00013 0.00038 -0.00267 -0.00229 -1.27865 D13 -1.17138 -0.00010 -0.00090 -0.00195 -0.00285 -1.17423 D14 0.85884 0.00000 0.00047 -0.00309 -0.00262 0.85621 D15 2.87679 0.00012 0.00012 -0.00257 -0.00245 2.87434 D16 3.09870 -0.00008 -0.00065 -0.00157 -0.00223 3.09647 D17 -1.15427 0.00002 0.00072 -0.00272 -0.00200 -1.15627 D18 0.86368 0.00014 0.00037 -0.00219 -0.00182 0.86186 D19 0.91461 -0.00001 0.00151 -0.00105 0.00046 0.91507 D20 -1.14624 -0.00003 0.00121 -0.00091 0.00030 -1.14594 D21 3.07070 0.00003 0.00159 -0.00078 0.00081 3.07151 D22 -1.14165 0.00000 0.00145 -0.00097 0.00048 -1.14117 D23 3.08068 -0.00002 0.00115 -0.00083 0.00032 3.08100 D24 1.01444 0.00004 0.00154 -0.00071 0.00083 1.01527 D25 3.07277 0.00004 0.00173 -0.00084 0.00089 3.07366 D26 1.01191 0.00002 0.00144 -0.00070 0.00073 1.01265 D27 -1.05433 0.00009 0.00182 -0.00058 0.00124 -1.05308 D28 -3.03292 0.00002 0.00121 -0.00081 0.00040 -3.03252 D29 -0.93589 0.00001 0.00054 -0.00026 0.00027 -0.93562 D30 1.14512 0.00001 0.00103 -0.00087 0.00015 1.14527 D31 1.08866 -0.00003 0.00143 -0.00131 0.00012 1.08878 D32 -3.09749 -0.00005 0.00076 -0.00077 -0.00001 -3.09750 D33 -1.01649 -0.00004 0.00125 -0.00138 -0.00013 -1.01662 D34 -0.97665 0.00003 0.00147 -0.00097 0.00050 -0.97615 D35 1.12038 0.00002 0.00080 -0.00043 0.00037 1.12076 D36 -3.08180 0.00002 0.00129 -0.00104 0.00025 -3.08154 D37 -0.94452 -0.00004 -0.00034 0.00066 0.00032 -0.94419 D38 1.19123 -0.00005 -0.00025 0.00037 0.00012 1.19135 D39 -3.09277 -0.00007 -0.00028 -0.00013 -0.00042 -3.09319 D40 1.10450 0.00001 -0.00008 0.00037 0.00029 1.10479 D41 -3.04294 -0.00001 0.00000 0.00009 0.00009 -3.04285 D42 -1.04376 -0.00002 -0.00002 -0.00042 -0.00044 -1.04420 D43 -3.13336 0.00004 0.00004 0.00027 0.00031 -3.13305 D44 -0.99762 0.00002 0.00012 -0.00001 0.00010 -0.99751 D45 1.00157 0.00000 0.00009 -0.00052 -0.00043 1.00114 D46 1.09656 0.00004 0.00033 0.00040 0.00073 1.09729 D47 -3.09054 0.00001 -0.00029 0.00085 0.00056 -3.08999 D48 -1.00902 0.00002 0.00015 0.00040 0.00055 -1.00847 D49 -3.02314 -0.00004 0.00027 0.00044 0.00071 -3.02243 D50 -0.92706 -0.00006 -0.00035 0.00089 0.00054 -0.92652 D51 1.15446 -0.00005 0.00009 0.00044 0.00053 1.15499 D52 -0.96779 0.00003 0.00057 0.00051 0.00108 -0.96671 D53 1.12829 0.00001 -0.00005 0.00096 0.00090 1.12919 D54 -3.07338 0.00002 0.00039 0.00050 0.00090 -3.07248 D55 0.92611 0.00004 -0.00118 -0.00129 -0.00248 0.92364 D56 -1.18267 -0.00010 -0.00265 -0.00118 -0.00383 -1.18650 D57 3.05781 -0.00017 -0.00228 -0.00196 -0.00424 3.05357 D58 -1.20256 0.00009 -0.00113 -0.00107 -0.00220 -1.20476 D59 2.97184 -0.00005 -0.00259 -0.00096 -0.00355 2.96829 D60 0.92914 -0.00012 -0.00222 -0.00174 -0.00396 0.92518 D61 3.07741 0.00010 -0.00124 -0.00042 -0.00166 3.07575 D62 0.96863 -0.00003 -0.00271 -0.00030 -0.00301 0.96562 D63 -1.07408 -0.00011 -0.00233 -0.00109 -0.00342 -1.07750 D64 -0.89231 0.00004 0.00118 0.00261 0.00379 -0.88852 D65 -2.92516 -0.00003 -0.00009 0.00304 0.00295 -2.92221 D66 1.30824 0.00011 0.00054 0.00409 0.00463 1.31287 D67 1.22264 0.00008 0.00204 0.00346 0.00549 1.22813 D68 -0.81022 0.00001 0.00077 0.00389 0.00466 -0.80556 D69 -2.86000 0.00015 0.00141 0.00493 0.00634 -2.85366 D70 -2.99616 0.00004 0.00186 0.00250 0.00436 -2.99180 D71 1.25417 -0.00003 0.00059 0.00293 0.00352 1.25770 D72 -0.79561 0.00011 0.00123 0.00397 0.00520 -0.79041 D73 -1.01763 -0.00003 -0.00041 0.00121 0.00080 -1.01684 D74 1.08328 -0.00003 -0.00045 0.00125 0.00080 1.08408 D75 -3.09427 -0.00001 -0.00053 0.00158 0.00105 -3.09323 D76 -3.12666 -0.00009 -0.00153 0.00068 -0.00085 -3.12751 D77 -1.02575 -0.00009 -0.00156 0.00072 -0.00084 -1.02659 D78 1.07988 -0.00007 -0.00165 0.00105 -0.00060 1.07929 D79 1.04450 0.00010 -0.00083 0.00216 0.00133 1.04583 D80 -3.13778 0.00010 -0.00087 0.00221 0.00134 -3.13644 D81 -1.03214 0.00013 -0.00096 0.00254 0.00158 -1.03056 D82 -0.94940 -0.00001 -0.00414 -0.00131 -0.00545 -0.95485 D83 1.14065 -0.00001 -0.00429 -0.00128 -0.00558 1.13507 D84 -3.06140 0.00002 -0.00395 -0.00139 -0.00533 -3.06673 D85 1.16338 -0.00007 -0.00442 -0.00120 -0.00563 1.15776 D86 -3.02975 -0.00007 -0.00458 -0.00117 -0.00575 -3.03550 D87 -0.94861 -0.00004 -0.00423 -0.00128 -0.00551 -0.95412 D88 -3.02782 -0.00004 -0.00389 -0.00258 -0.00647 -3.03429 D89 -0.93777 -0.00004 -0.00404 -0.00255 -0.00660 -0.94436 D90 1.14337 -0.00001 -0.00370 -0.00266 -0.00635 1.13702 D91 1.21040 -0.00004 -0.00131 -0.00227 -0.00358 1.20682 D92 -2.95649 -0.00006 -0.00148 -0.00213 -0.00361 -2.96010 D93 -0.87732 -0.00008 -0.00203 -0.00178 -0.00382 -0.88114 D94 -0.99136 -0.00004 -0.00128 -0.00322 -0.00451 -0.99587 D95 1.12494 -0.00006 -0.00145 -0.00308 -0.00454 1.12041 D96 -3.07908 -0.00008 -0.00201 -0.00274 -0.00474 -3.08382 D97 -3.04643 0.00007 -0.00119 -0.00164 -0.00283 -3.04926 D98 -0.93013 0.00005 -0.00136 -0.00150 -0.00286 -0.93298 D99 1.14904 0.00004 -0.00191 -0.00115 -0.00306 1.14598 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.019126 0.001800 NO RMS Displacement 0.003764 0.001200 NO Predicted change in Energy=-5.043542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003254 0.003131 0.003537 2 6 0 -0.002660 -0.014267 1.545333 3 6 0 1.445908 0.003448 2.089156 4 6 0 2.242931 1.168456 1.467802 5 6 0 2.255228 1.221130 -0.079946 6 6 0 0.788433 1.178524 -0.621005 7 1 0 0.852469 0.988081 -1.703311 8 6 0 0.014451 2.501717 -0.458343 9 1 0 -0.030606 2.840317 0.582721 10 1 0 0.460611 3.308351 -1.048165 11 1 0 -1.018254 2.375917 -0.804904 12 6 0 3.055008 0.027615 -0.650444 13 1 0 4.083043 0.036696 -0.267545 14 1 0 2.620037 -0.942654 -0.394413 15 1 0 3.108566 0.087031 -1.744741 16 6 0 2.981452 2.505366 -0.527779 17 1 0 2.546878 3.404886 -0.079717 18 1 0 4.037498 2.469946 -0.232780 19 1 0 2.946978 2.621413 -1.618858 20 1 0 1.827611 2.111579 1.853291 21 1 0 3.280298 1.130707 1.830343 22 1 0 1.920904 -0.943526 1.787950 23 6 0 1.512241 0.086346 3.621833 24 1 0 1.061178 -0.786771 4.104330 25 1 0 2.552784 0.149347 3.962636 26 1 0 0.990083 0.979594 3.989944 27 1 0 -0.496903 0.904309 1.900242 28 6 0 -0.822075 -1.209587 2.054125 29 1 0 -0.943130 -1.197260 3.142137 30 1 0 -1.825451 -1.209425 1.611307 31 1 0 -0.341834 -2.159037 1.781517 32 1 0 0.418122 -0.950480 -0.351166 33 1 0 -1.032685 0.031111 -0.362067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541905 0.000000 3 C 2.535953 1.547387 0.000000 4 C 2.918596 2.539197 1.542261 0.000000 5 C 2.561616 3.043976 2.615865 1.548693 0.000000 6 C 1.545350 2.596458 3.026227 2.545345 1.563984 7 H 2.145838 3.505657 3.962887 3.467257 2.158090 8 C 2.540943 3.216393 3.844499 3.233225 2.608480 9 H 2.895898 3.012649 3.535148 2.957610 2.878529 10 H 3.498533 4.240359 4.662186 3.753119 2.917977 11 H 2.706874 3.502573 4.480657 4.154333 3.546094 12 C 3.121137 3.764642 3.177294 2.539283 1.545831 13 H 4.088922 4.470133 3.536894 2.770979 2.186089 14 H 2.810769 3.391615 2.905478 2.840218 2.216740 15 H 3.564615 4.529302 4.179735 3.498463 2.187673 16 C 3.925957 4.421681 3.932663 2.512984 1.541823 17 H 4.248398 4.564158 4.181618 2.736571 2.203145 18 H 4.734569 5.065163 4.265130 2.793981 2.181602 19 H 4.260643 5.065499 4.780828 3.483423 2.192615 20 H 3.345956 2.822047 2.155353 1.100260 2.170981 21 H 3.917610 3.488554 2.168567 1.099542 2.169827 22 H 2.785259 2.149996 1.101411 2.160247 2.878636 23 C 3.921228 2.572334 1.536350 2.518873 3.942453 24 H 4.308091 2.876974 2.198497 3.488657 4.792242 25 H 4.711257 3.521422 2.180914 2.712708 4.192819 26 H 4.221226 2.819472 2.184864 2.822498 4.268833 27 H 2.158649 1.101825 2.149827 2.786299 3.405252 28 C 2.521262 1.535936 2.572242 3.923407 4.464576 29 H 3.491045 2.198577 2.873669 4.307086 5.143921 30 H 2.720180 2.180671 3.521533 4.714514 5.041813 31 H 2.820509 2.184231 2.822589 4.225120 4.651377 32 H 1.098774 2.156446 2.814515 3.335935 2.857343 33 H 1.098917 2.168221 3.486070 3.920667 3.508006 6 7 8 9 10 6 C 0.000000 7 H 1.100797 0.000000 8 C 1.541541 2.131504 0.000000 9 H 2.209375 3.071895 1.095671 0.000000 10 H 2.196838 2.442626 1.094353 1.766392 0.000000 11 H 2.175244 2.496563 1.096544 1.765395 1.765122 12 C 2.542208 2.623395 3.924675 4.353505 4.201465 13 H 3.504734 3.661033 4.760900 5.050282 4.943188 14 H 2.811674 2.926644 4.319358 4.721395 4.812645 15 H 2.799493 2.429729 4.130264 4.780384 4.227740 16 C 2.564866 2.866460 2.967816 3.227676 2.696336 17 H 2.888219 3.368682 2.715190 2.720475 2.302112 18 H 3.517800 3.808253 4.029491 4.165536 3.763229 19 H 2.781539 2.657418 3.156079 3.709565 2.641892 20 H 2.841236 3.855199 2.963682 2.366089 3.423361 21 H 3.495824 4.289686 4.217050 3.929557 4.580238 22 H 3.404211 4.130564 4.533222 4.424753 5.315493 23 C 4.440543 5.441101 4.972448 4.381888 5.770280 24 H 5.124994 6.076376 5.720820 5.171991 6.609002 25 H 5.018157 5.974738 5.614431 5.033791 6.282087 26 H 4.619641 5.694924 4.801664 4.014133 5.575481 27 H 2.843231 3.848819 2.894152 2.387765 3.922927 28 C 3.931047 4.663922 4.559172 4.381002 5.628610 29 H 4.775343 5.610549 5.250034 4.866759 6.311074 30 H 4.185440 4.794474 4.630471 4.547513 5.719194 31 H 4.264848 4.845074 5.183295 5.150488 6.208330 32 H 2.177751 2.403118 3.477370 3.929840 4.315699 33 H 2.167965 2.503704 2.685080 3.128646 3.666192 11 12 13 14 15 11 H 0.000000 12 C 4.704237 0.000000 13 H 5.637725 1.097064 0.000000 14 H 4.941515 1.093697 1.765108 0.000000 15 H 4.811750 1.097217 1.770381 1.767002 0.000000 16 C 4.011385 2.481876 2.715798 3.469474 2.710259 17 H 3.780852 3.462641 3.706722 4.359528 3.754459 18 H 5.088890 2.665466 2.433925 3.698805 2.971065 19 H 4.055349 2.770791 3.130088 3.782688 2.542646 20 H 3.903181 3.481106 3.726936 3.874074 4.322670 21 H 5.193518 2.724311 2.498478 3.111962 3.728268 22 H 5.136170 2.859209 3.140182 2.291615 3.866846 23 C 5.589413 4.542679 4.662483 4.291420 5.598962 24 H 6.198968 5.219814 5.378015 4.763720 6.258351 25 H 6.359195 4.641934 4.499868 4.492312 5.734713 26 H 5.382722 5.167531 5.346182 5.057111 6.178289 27 H 3.123339 4.459895 5.140812 4.288592 5.191652 28 C 4.590029 4.886424 5.568083 4.232579 5.618055 29 H 5.324694 5.645273 6.197660 5.026745 6.476668 30 H 4.398217 5.519481 6.324018 4.884306 6.106422 31 H 5.264307 4.715339 5.347844 3.871297 5.420755 32 H 3.651571 2.828323 3.796466 2.202354 3.202651 33 H 2.386299 4.097854 5.116604 3.780428 4.366334 16 17 18 19 20 16 C 0.000000 17 H 1.094874 0.000000 18 H 1.097047 1.766208 0.000000 19 H 1.097775 1.772813 1.770139 0.000000 20 H 2.675053 2.434442 3.060019 3.683576 0.000000 21 H 2.745858 3.059106 2.573595 3.772307 1.752979 22 H 4.287450 4.773753 4.496122 5.036662 3.057228 23 C 5.022900 5.077860 5.188113 5.995822 2.707170 24 H 5.998504 6.106025 6.186696 6.922921 3.749004 25 H 5.089048 5.190298 5.019070 6.117154 2.970786 26 H 5.167528 4.986762 5.416575 6.163089 2.558931 27 H 4.534051 4.408823 5.249932 5.214674 2.619746 28 C 5.910493 6.098892 6.510326 6.509464 4.253389 29 H 6.525341 6.613641 7.045930 7.237560 4.504059 30 H 6.440627 6.577894 7.163282 6.919925 4.942923 31 H 6.175252 6.539579 6.683070 6.725440 4.790596 32 H 4.306359 4.855358 4.981287 4.556378 4.027716 33 H 4.718336 4.927002 5.627734 4.911914 4.173422 21 22 23 24 25 21 H 0.000000 22 H 2.480361 0.000000 23 C 2.725097 2.142607 0.000000 24 H 3.711095 2.475745 1.094803 0.000000 25 H 2.457441 2.514538 1.096743 1.766715 0.000000 26 H 3.151475 3.068158 1.098202 1.771492 1.769771 27 H 3.784625 3.045142 2.769404 3.185180 3.758195 28 C 4.728268 2.768677 3.096156 2.815805 4.108380 29 H 4.997757 3.178190 2.811868 2.260878 3.835099 30 H 5.620753 3.759931 4.106267 3.837503 5.152082 31 H 4.893326 2.568558 3.444721 3.040891 4.297061 32 H 4.157207 2.614234 4.249332 4.504638 4.937133 33 H 4.961612 3.781028 4.727701 5.000189 5.618952 26 27 28 29 30 26 H 0.000000 27 H 2.565862 0.000000 28 C 3.438579 2.144289 0.000000 29 H 3.032290 2.481536 1.094795 0.000000 30 H 4.286835 2.513244 1.096746 1.766941 0.000000 31 H 4.062285 3.069566 1.098364 1.771400 1.769705 32 H 4.785139 3.057180 2.718575 3.757269 2.991985 33 H 4.891953 2.483461 2.724274 3.714345 2.462034 31 32 33 31 H 0.000000 32 H 2.566414 0.000000 33 H 3.141493 1.751708 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382950 1.415819 0.638250 2 6 0 1.483615 0.610991 -0.081651 3 6 0 1.185706 -0.904958 0.005293 4 6 0 -0.246008 -1.203970 -0.483944 5 6 0 -1.372705 -0.399856 0.210610 6 6 0 -1.051072 1.129014 0.138819 7 1 0 -1.743136 1.633958 0.830075 8 6 0 -1.284564 1.761149 -1.247627 9 1 0 -0.709662 1.268383 -2.039564 10 1 0 -2.339497 1.727711 -1.536777 11 1 0 -0.982612 2.815208 -1.233679 12 6 0 -1.508499 -0.834067 1.687978 13 1 0 -1.720206 -1.908479 1.754075 14 1 0 -0.606932 -0.642346 2.276699 15 1 0 -2.337785 -0.302677 2.171499 16 6 0 -2.712799 -0.724376 -0.479356 17 1 0 -2.675756 -0.549596 -1.559555 18 1 0 -2.975774 -1.778476 -0.326943 19 1 0 -3.529235 -0.117293 -0.067056 20 1 0 -0.285403 -1.010759 -1.566391 21 1 0 -0.451378 -2.277740 -0.366329 22 1 0 1.258969 -1.193298 1.065764 23 6 0 2.192761 -1.761900 -0.776922 24 1 0 3.209743 -1.670968 -0.381863 25 1 0 1.916689 -2.822427 -0.733193 26 1 0 2.217362 -1.470996 -1.835609 27 1 0 1.472392 0.886233 -1.148484 28 6 0 2.862458 0.986742 0.481113 29 1 0 3.680272 0.519255 -0.076752 30 1 0 3.015470 2.072052 0.441843 31 1 0 2.954802 0.678824 1.531381 32 1 0 0.449900 1.206365 1.714796 33 1 0 0.590718 2.489542 0.530690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4663344 0.8571818 0.7147967 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.2814509726 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.71D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000126 -0.000398 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -432.443044402 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056862 0.000104975 0.000029786 2 6 0.000087296 0.000046261 0.000013527 3 6 -0.000059418 -0.000008929 -0.000093437 4 6 -0.000008244 0.000002098 -0.000091859 5 6 -0.000076397 -0.000023902 0.000032479 6 6 0.000012342 -0.000020444 0.000014233 7 1 -0.000013952 -0.000010972 -0.000038201 8 6 0.000041584 -0.000100443 0.000045941 9 1 -0.000010836 0.000015852 0.000014282 10 1 -0.000042157 -0.000021115 -0.000007614 11 1 -0.000006314 0.000032505 -0.000013667 12 6 -0.000017826 0.000091668 0.000046568 13 1 0.000004557 -0.000043761 -0.000008344 14 1 -0.000000278 -0.000041301 0.000007610 15 1 0.000001711 -0.000024202 0.000030378 16 6 -0.000008445 -0.000076972 0.000002346 17 1 0.000049948 0.000014128 0.000001625 18 1 0.000012939 0.000028921 -0.000000586 19 1 0.000006228 -0.000008979 0.000033732 20 1 -0.000013446 0.000031974 0.000007897 21 1 -0.000015459 0.000004750 -0.000003615 22 1 0.000007304 -0.000027038 -0.000004882 23 6 -0.000057376 0.000059132 -0.000056621 24 1 0.000007776 -0.000003761 0.000005406 25 1 -0.000009171 -0.000016651 0.000017227 26 1 0.000005977 -0.000012140 0.000003031 27 1 -0.000006476 0.000033240 0.000005522 28 6 0.000078927 -0.000002929 -0.000029550 29 1 -0.000023841 0.000007224 0.000007927 30 1 -0.000007211 0.000009395 0.000028992 31 1 -0.000015586 0.000018071 0.000016642 32 1 0.000007482 -0.000032797 -0.000014005 33 1 0.000011497 -0.000023859 -0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104975 RMS 0.000035855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171069 RMS 0.000026490 Search for a local minimum. Step number 5 out of a maximum of 198 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= -4.12D-06 DEPred=-5.04D-06 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5924D-02 Trust test= 8.17D-01 RLast= 2.86D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00227 0.00231 0.00240 0.00245 0.00268 Eigenvalues --- 0.00404 0.00471 0.00630 0.01776 0.02123 Eigenvalues --- 0.03347 0.03522 0.03879 0.04287 0.04378 Eigenvalues --- 0.04553 0.04650 0.04693 0.04810 0.04877 Eigenvalues --- 0.05173 0.05209 0.05254 0.05279 0.05291 Eigenvalues --- 0.05366 0.05423 0.05466 0.05479 0.05487 Eigenvalues --- 0.05510 0.05697 0.05805 0.06694 0.08106 Eigenvalues --- 0.08609 0.08785 0.09080 0.10501 0.13869 Eigenvalues --- 0.14253 0.14876 0.15912 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16441 0.16549 0.17040 0.17505 0.19185 Eigenvalues --- 0.25341 0.26506 0.26951 0.27400 0.27914 Eigenvalues --- 0.28169 0.28385 0.28447 0.28553 0.28839 Eigenvalues --- 0.30124 0.31607 0.31950 0.31975 0.32016 Eigenvalues --- 0.32055 0.32112 0.32150 0.32152 0.32158 Eigenvalues --- 0.32168 0.32177 0.32181 0.32184 0.32190 Eigenvalues --- 0.32224 0.32248 0.32259 0.32302 0.32350 Eigenvalues --- 0.32639 0.32881 0.33135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.33842735D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64033 0.20916 0.12265 0.02786 Iteration 1 RMS(Cart)= 0.00104802 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91378 -0.00006 -0.00012 0.00000 -0.00012 2.91366 R2 2.92029 -0.00011 -0.00012 -0.00014 -0.00025 2.92003 R3 2.07638 0.00004 0.00000 0.00010 0.00010 2.07648 R4 2.07665 -0.00001 -0.00013 0.00011 -0.00002 2.07664 R5 2.92414 -0.00017 -0.00031 -0.00021 -0.00051 2.92362 R6 2.08215 0.00003 -0.00002 0.00008 0.00006 2.08221 R7 2.90250 -0.00003 -0.00011 0.00006 -0.00006 2.90244 R8 2.91445 -0.00006 -0.00005 -0.00006 -0.00010 2.91435 R9 2.08136 0.00003 -0.00002 0.00008 0.00007 2.08143 R10 2.90328 -0.00004 -0.00013 0.00005 -0.00008 2.90320 R11 2.92661 -0.00013 -0.00011 -0.00023 -0.00034 2.92627 R12 2.07919 0.00003 -0.00004 0.00012 0.00008 2.07927 R13 2.07783 -0.00002 -0.00017 0.00013 -0.00003 2.07780 R14 2.95550 -0.00002 -0.00050 0.00018 -0.00032 2.95518 R15 2.92120 -0.00003 -0.00013 0.00002 -0.00011 2.92109 R16 2.91362 -0.00001 -0.00003 0.00000 -0.00003 2.91360 R17 2.08021 0.00004 -0.00006 0.00020 0.00015 2.08035 R18 2.91309 -0.00004 -0.00007 -0.00005 -0.00012 2.91297 R19 2.07052 0.00002 -0.00006 0.00012 0.00006 2.07057 R20 2.06803 -0.00003 -0.00004 0.00002 -0.00002 2.06801 R21 2.07217 0.00001 -0.00003 0.00005 0.00003 2.07220 R22 2.07315 0.00000 -0.00008 0.00008 0.00000 2.07316 R23 2.06679 0.00003 0.00001 0.00008 0.00010 2.06689 R24 2.07344 -0.00003 -0.00006 0.00002 -0.00004 2.07339 R25 2.06901 0.00000 -0.00005 0.00011 0.00005 2.06907 R26 2.07312 0.00001 -0.00006 0.00009 0.00003 2.07315 R27 2.07449 -0.00004 -0.00014 0.00007 -0.00007 2.07442 R28 2.06888 0.00001 -0.00006 0.00010 0.00004 2.06892 R29 2.07254 0.00000 -0.00005 0.00006 0.00001 2.07256 R30 2.07530 -0.00002 -0.00010 0.00005 -0.00005 2.07526 R31 2.06886 0.00001 -0.00006 0.00011 0.00005 2.06891 R32 2.07255 -0.00001 -0.00005 0.00006 0.00000 2.07255 R33 2.07561 -0.00002 -0.00010 0.00004 -0.00005 2.07555 A1 1.99835 -0.00001 -0.00047 0.00014 -0.00033 1.99802 A2 1.89067 0.00000 0.00019 -0.00007 0.00012 1.89079 A3 1.90640 0.00000 0.00012 -0.00002 0.00010 1.90651 A4 1.91538 0.00000 0.00015 0.00000 0.00014 1.91553 A5 1.90197 0.00001 0.00009 0.00005 0.00013 1.90210 A6 1.84485 -0.00001 -0.00004 -0.00011 -0.00016 1.84469 A7 1.92591 0.00000 -0.00007 -0.00005 -0.00012 1.92579 A8 1.89062 0.00000 -0.00005 0.00010 0.00005 1.89067 A9 1.91991 0.00002 0.00017 0.00006 0.00023 1.92013 A10 1.87253 0.00002 0.00020 -0.00014 0.00005 1.87258 A11 1.97351 -0.00004 -0.00024 0.00001 -0.00023 1.97328 A12 1.87842 0.00000 0.00000 0.00003 0.00003 1.87845 A13 1.92926 0.00002 0.00012 -0.00022 -0.00009 1.92917 A14 1.87315 0.00001 0.00004 0.00002 0.00006 1.87320 A15 1.97321 -0.00005 -0.00013 -0.00016 -0.00029 1.97292 A16 1.89275 0.00000 -0.00004 0.00016 0.00012 1.89288 A17 1.91649 0.00002 -0.00001 0.00023 0.00022 1.91671 A18 1.87611 0.00001 0.00002 -0.00002 0.00000 1.87611 A19 2.01799 -0.00002 -0.00044 0.00004 -0.00040 2.01759 A20 1.88733 0.00001 0.00015 -0.00002 0.00013 1.88746 A21 1.90582 0.00000 -0.00001 0.00007 0.00006 1.90589 A22 1.90074 0.00000 0.00023 -0.00008 0.00015 1.90089 A23 1.89990 0.00001 0.00004 0.00002 0.00007 1.89997 A24 1.84423 0.00000 0.00007 -0.00003 0.00004 1.84426 A25 1.91491 0.00000 -0.00008 -0.00009 -0.00016 1.91475 A26 1.92482 0.00000 -0.00033 0.00011 -0.00021 1.92461 A27 1.89901 -0.00003 -0.00011 0.00009 -0.00001 1.89899 A28 1.91402 -0.00002 0.00026 -0.00020 0.00006 1.91407 A29 1.94331 0.00004 0.00031 -0.00001 0.00030 1.94361 A30 1.86733 0.00000 -0.00007 0.00010 0.00003 1.86736 A31 1.93631 -0.00001 -0.00005 -0.00032 -0.00036 1.93594 A32 1.87059 0.00000 0.00000 0.00026 0.00026 1.87085 A33 1.93384 -0.00004 -0.00040 0.00003 -0.00037 1.93346 A34 1.86533 0.00001 0.00041 0.00002 0.00043 1.86575 A35 1.99434 0.00004 0.00011 -0.00020 -0.00009 1.99425 A36 1.85610 0.00001 -0.00004 0.00027 0.00023 1.85634 A37 1.96727 0.00001 0.00037 -0.00016 0.00021 1.96749 A38 1.95101 0.00002 0.00001 0.00007 0.00008 1.95109 A39 1.91881 0.00003 0.00018 0.00001 0.00020 1.91900 A40 1.87663 -0.00001 -0.00022 0.00018 -0.00005 1.87658 A41 1.87237 -0.00002 -0.00011 0.00002 -0.00009 1.87228 A42 1.87358 -0.00004 -0.00028 -0.00011 -0.00039 1.87319 A43 1.92797 0.00005 0.00024 0.00006 0.00029 1.92826 A44 1.97446 0.00001 0.00019 -0.00005 0.00013 1.97460 A45 1.92999 0.00001 0.00019 -0.00008 0.00011 1.93009 A46 1.87373 -0.00003 -0.00025 -0.00001 -0.00026 1.87347 A47 1.87749 -0.00002 -0.00009 0.00000 -0.00009 1.87739 A48 1.87646 -0.00002 -0.00031 0.00009 -0.00022 1.87624 A49 1.95897 0.00005 0.00020 0.00003 0.00023 1.95920 A50 1.92668 0.00003 0.00011 0.00007 0.00018 1.92686 A51 1.94115 -0.00001 -0.00004 0.00007 0.00003 1.94118 A52 1.87398 -0.00005 -0.00023 -0.00013 -0.00036 1.87362 A53 1.88328 -0.00001 -0.00008 0.00004 -0.00005 1.88324 A54 1.87644 -0.00001 0.00002 -0.00009 -0.00007 1.87637 A55 1.95934 -0.00001 -0.00012 0.00008 -0.00004 1.95930 A56 1.93271 0.00002 0.00013 -0.00001 0.00012 1.93283 A57 1.93666 0.00002 0.00020 -0.00005 0.00016 1.93681 A58 1.87523 -0.00002 -0.00019 -0.00010 -0.00029 1.87494 A59 1.88079 0.00000 -0.00002 0.00001 -0.00001 1.88079 A60 1.87572 -0.00001 -0.00002 0.00006 0.00005 1.87577 A61 1.95998 0.00001 -0.00012 0.00017 0.00005 1.96003 A62 1.93287 0.00001 0.00011 -0.00004 0.00007 1.93294 A63 1.93611 0.00001 0.00023 -0.00011 0.00012 1.93623 A64 1.87559 -0.00002 -0.00021 -0.00011 -0.00031 1.87527 A65 1.88046 -0.00001 -0.00005 0.00004 0.00000 1.88045 A66 1.87541 0.00000 0.00003 0.00004 0.00006 1.87548 D1 -0.96406 -0.00002 -0.00036 -0.00022 -0.00058 -0.96464 D2 1.08102 0.00000 -0.00019 -0.00036 -0.00056 1.08046 D3 3.12982 0.00001 -0.00012 -0.00024 -0.00036 3.12946 D4 1.17955 -0.00002 -0.00035 -0.00018 -0.00053 1.17902 D5 -3.05855 0.00000 -0.00018 -0.00033 -0.00051 -3.05906 D6 -1.00975 0.00002 -0.00011 -0.00020 -0.00031 -1.01007 D7 -3.10216 -0.00003 -0.00024 -0.00036 -0.00060 -3.10276 D8 -1.05708 -0.00001 -0.00007 -0.00051 -0.00057 -1.05766 D9 0.99171 0.00001 0.00000 -0.00038 -0.00038 0.99133 D10 0.95596 0.00000 0.00073 0.00013 0.00086 0.95683 D11 2.98641 0.00000 0.00120 0.00013 0.00133 2.98774 D12 -1.27865 0.00000 0.00094 0.00061 0.00155 -1.27710 D13 -1.17423 0.00000 0.00071 0.00013 0.00083 -1.17340 D14 0.85621 0.00000 0.00117 0.00013 0.00130 0.85751 D15 2.87434 -0.00001 0.00091 0.00061 0.00152 2.87586 D16 3.09647 0.00001 0.00063 0.00023 0.00086 3.09734 D17 -1.15627 0.00001 0.00109 0.00024 0.00133 -1.15494 D18 0.86186 0.00000 0.00083 0.00072 0.00156 0.86341 D19 0.91507 0.00002 0.00033 0.00009 0.00043 0.91550 D20 -1.14594 0.00001 0.00029 0.00001 0.00030 -1.14564 D21 3.07151 0.00002 0.00031 0.00011 0.00043 3.07194 D22 -1.14117 0.00001 0.00031 0.00009 0.00040 -1.14078 D23 3.08100 0.00000 0.00027 0.00000 0.00027 3.08127 D24 1.01527 0.00001 0.00029 0.00011 0.00040 1.01567 D25 3.07366 0.00002 0.00032 0.00014 0.00046 3.07412 D26 1.01265 0.00000 0.00028 0.00006 0.00033 1.01298 D27 -1.05308 0.00002 0.00030 0.00016 0.00046 -1.05262 D28 -3.03252 0.00000 0.00065 -0.00064 0.00002 -3.03250 D29 -0.93562 -0.00002 0.00038 -0.00068 -0.00030 -0.93592 D30 1.14527 -0.00001 0.00063 -0.00073 -0.00010 1.14517 D31 1.08878 0.00001 0.00079 -0.00062 0.00017 1.08894 D32 -3.09750 -0.00001 0.00052 -0.00067 -0.00015 -3.09765 D33 -1.01662 0.00001 0.00077 -0.00072 0.00006 -1.01656 D34 -0.97615 0.00001 0.00069 -0.00047 0.00022 -0.97593 D35 1.12076 0.00000 0.00042 -0.00051 -0.00009 1.12066 D36 -3.08154 0.00001 0.00067 -0.00057 0.00011 -3.08144 D37 -0.94419 -0.00002 -0.00013 -0.00038 -0.00051 -0.94470 D38 1.19135 -0.00002 -0.00002 -0.00048 -0.00050 1.19085 D39 -3.09319 -0.00002 0.00014 -0.00049 -0.00036 -3.09354 D40 1.10479 0.00000 -0.00003 -0.00039 -0.00042 1.10437 D41 -3.04285 0.00000 0.00008 -0.00049 -0.00041 -3.04326 D42 -1.04420 0.00000 0.00023 -0.00050 -0.00027 -1.04447 D43 -3.13305 0.00002 -0.00004 -0.00019 -0.00023 -3.13328 D44 -0.99751 0.00002 0.00007 -0.00029 -0.00022 -0.99773 D45 1.00114 0.00002 0.00023 -0.00030 -0.00008 1.00106 D46 1.09729 0.00000 0.00009 -0.00001 0.00008 1.09737 D47 -3.08999 -0.00002 -0.00014 -0.00010 -0.00024 -3.09023 D48 -1.00847 0.00000 0.00005 -0.00005 0.00000 -1.00847 D49 -3.02243 0.00000 0.00014 -0.00023 -0.00009 -3.02252 D50 -0.92652 -0.00002 -0.00009 -0.00032 -0.00041 -0.92693 D51 1.15499 0.00000 0.00011 -0.00028 -0.00017 1.15482 D52 -0.96671 0.00001 0.00010 0.00007 0.00017 -0.96654 D53 1.12919 0.00000 -0.00013 -0.00001 -0.00014 1.12905 D54 -3.07248 0.00001 0.00007 0.00003 0.00010 -3.07238 D55 0.92364 0.00000 0.00037 0.00049 0.00086 0.92450 D56 -1.18650 0.00001 0.00031 0.00072 0.00103 -1.18546 D57 3.05357 0.00003 0.00064 0.00048 0.00112 3.05470 D58 -1.20476 -0.00001 0.00031 0.00056 0.00087 -1.20389 D59 2.96829 0.00001 0.00024 0.00079 0.00103 2.96933 D60 0.92518 0.00002 0.00058 0.00055 0.00113 0.92630 D61 3.07575 -0.00001 0.00008 0.00063 0.00071 3.07646 D62 0.96562 0.00001 0.00002 0.00086 0.00088 0.96649 D63 -1.07750 0.00002 0.00035 0.00062 0.00097 -1.07653 D64 -0.88852 -0.00001 -0.00091 -0.00020 -0.00111 -0.88963 D65 -2.92221 -0.00001 -0.00112 -0.00035 -0.00147 -2.92368 D66 1.31287 -0.00005 -0.00141 -0.00058 -0.00199 1.31088 D67 1.22813 -0.00002 -0.00120 -0.00024 -0.00144 1.22669 D68 -0.80556 -0.00002 -0.00141 -0.00040 -0.00180 -0.80736 D69 -2.85366 -0.00006 -0.00170 -0.00062 -0.00232 -2.85599 D70 -2.99180 0.00000 -0.00093 -0.00025 -0.00118 -2.99298 D71 1.25770 0.00000 -0.00114 -0.00040 -0.00154 1.25616 D72 -0.79041 -0.00004 -0.00143 -0.00063 -0.00206 -0.79247 D73 -1.01684 0.00001 -0.00041 0.00039 -0.00002 -1.01686 D74 1.08408 0.00001 -0.00043 0.00038 -0.00005 1.08403 D75 -3.09323 0.00000 -0.00057 0.00041 -0.00016 -3.09339 D76 -3.12751 0.00002 -0.00028 0.00056 0.00028 -3.12723 D77 -1.02659 0.00002 -0.00030 0.00055 0.00025 -1.02634 D78 1.07929 0.00001 -0.00043 0.00058 0.00014 1.07943 D79 1.04583 -0.00002 -0.00076 0.00062 -0.00013 1.04569 D80 -3.13644 -0.00002 -0.00078 0.00062 -0.00016 -3.13660 D81 -1.03056 -0.00003 -0.00091 0.00064 -0.00027 -1.03083 D82 -0.95485 0.00001 0.00039 0.00001 0.00040 -0.95446 D83 1.13507 0.00000 0.00031 -0.00010 0.00022 1.13528 D84 -3.06673 0.00000 0.00038 -0.00011 0.00027 -3.06646 D85 1.15776 0.00001 0.00042 -0.00005 0.00037 1.15813 D86 -3.03550 0.00000 0.00035 -0.00015 0.00019 -3.03531 D87 -0.95412 0.00000 0.00042 -0.00017 0.00025 -0.95387 D88 -3.03429 0.00002 0.00088 -0.00024 0.00064 -3.03365 D89 -0.94436 0.00001 0.00080 -0.00034 0.00046 -0.94390 D90 1.13702 0.00001 0.00087 -0.00036 0.00051 1.13754 D91 1.20682 0.00000 0.00103 -0.00097 0.00006 1.20687 D92 -2.96010 0.00001 0.00102 -0.00081 0.00021 -2.95989 D93 -0.88114 -0.00001 0.00080 -0.00090 -0.00010 -0.88123 D94 -0.99587 0.00002 0.00134 -0.00041 0.00093 -0.99493 D95 1.12041 0.00003 0.00133 -0.00025 0.00109 1.12149 D96 -3.08382 0.00002 0.00111 -0.00034 0.00078 -3.08304 D97 -3.04926 -0.00002 0.00080 -0.00049 0.00031 -3.04895 D98 -0.93298 0.00000 0.00079 -0.00033 0.00046 -0.93253 D99 1.14598 -0.00002 0.00057 -0.00042 0.00015 1.14613 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004734 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-5.748031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003910 0.002984 0.002944 2 6 0 -0.002344 -0.014079 1.544677 3 6 0 1.445912 0.003935 2.088548 4 6 0 2.242527 1.169273 1.467424 5 6 0 2.255097 1.221265 -0.080167 6 6 0 0.788449 1.178863 -0.621154 7 1 0 0.852023 0.989447 -1.703746 8 6 0 0.014100 2.501524 -0.456517 9 1 0 -0.030305 2.839279 0.584881 10 1 0 0.459255 3.308932 -1.046022 11 1 0 -1.018868 2.375890 -0.802399 12 6 0 3.054436 0.027061 -0.649689 13 1 0 4.082441 0.035631 -0.266693 14 1 0 2.619042 -0.942957 -0.393206 15 1 0 3.108250 0.085595 -1.743998 16 6 0 2.982115 2.504889 -0.528419 17 1 0 2.548385 3.404975 -0.080607 18 1 0 4.038189 2.469077 -0.233501 19 1 0 2.947670 2.620664 -1.619488 20 1 0 1.826607 2.112319 1.852581 21 1 0 3.279800 1.132102 1.830242 22 1 0 1.921223 -0.942925 1.787351 23 6 0 1.511632 0.086576 3.621222 24 1 0 1.060690 -0.786826 4.103363 25 1 0 2.552003 0.149580 3.962574 26 1 0 0.989125 0.979544 3.989445 27 1 0 -0.496812 0.904511 1.899342 28 6 0 -0.821381 -1.209452 2.053864 29 1 0 -0.942592 -1.196766 3.141881 30 1 0 -1.824836 -1.209707 1.611220 31 1 0 -0.340946 -2.158889 1.781666 32 1 0 0.419489 -0.950437 -0.351594 33 1 0 -1.031920 0.030133 -0.363007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541841 0.000000 3 C 2.535571 1.547116 0.000000 4 C 2.918277 2.538846 1.542207 0.000000 5 C 2.561047 3.043392 2.615338 1.548515 0.000000 6 C 1.545216 2.596014 3.025756 2.544916 1.563817 7 H 2.145972 3.505604 3.963008 3.467299 2.158325 8 C 2.540455 3.214546 3.842576 3.231459 2.608212 9 H 2.895581 3.010588 3.532620 2.955261 2.878076 10 H 3.498137 4.238773 4.660689 3.751747 2.918266 11 H 2.706536 3.500577 4.478715 4.152677 3.545931 12 C 3.119650 3.763089 3.175819 2.538900 1.545775 13 H 4.087565 4.468669 3.535456 2.770846 2.186254 14 H 2.809031 3.389671 2.903780 2.839934 2.216823 15 H 3.563083 4.527816 4.178330 3.498152 2.187681 16 C 3.925759 4.421529 3.932328 2.512817 1.541809 17 H 4.249103 4.564833 4.181836 2.736478 2.203318 18 H 4.734229 5.064966 4.264825 2.794108 2.181734 19 H 4.260312 5.065215 4.780385 3.483216 2.192598 20 H 3.345545 2.821601 2.155433 1.100304 2.170966 21 H 3.917319 3.488230 2.168554 1.099524 2.169707 22 H 2.784770 2.149827 1.101446 2.160317 2.877987 23 C 3.920734 2.571827 1.536307 2.518985 3.942149 24 H 4.307438 2.876465 2.198449 3.488730 4.791759 25 H 4.710939 3.521037 2.180968 2.713176 4.192900 26 H 4.220961 2.819075 2.184920 2.822694 4.268823 27 H 2.158657 1.101859 2.149654 2.785790 3.404672 28 C 2.521384 1.535907 2.571795 3.922981 4.463988 29 H 3.491159 2.198607 2.873351 4.306615 5.143314 30 H 2.720567 2.180696 3.521160 4.714199 5.041455 31 H 2.820722 2.184268 2.822206 4.224896 4.650946 32 H 1.098824 2.156514 2.814012 3.335486 2.856470 33 H 1.098908 2.168234 3.485751 3.920475 3.507602 6 7 8 9 10 6 C 0.000000 7 H 1.100874 0.000000 8 C 1.541478 2.131683 0.000000 9 H 2.209493 3.072164 1.095700 0.000000 10 H 2.196833 2.442720 1.094343 1.766376 0.000000 11 H 2.175344 2.496975 1.096560 1.765370 1.764871 12 C 2.542077 2.624470 3.924783 4.352971 4.202703 13 H 3.504712 3.662033 4.761098 5.049782 4.944626 14 H 2.811610 2.928149 4.319049 4.720276 4.813461 15 H 2.799552 2.430870 4.131354 4.780897 4.230159 16 C 2.564979 2.866226 2.968888 3.228921 2.698003 17 H 2.888796 3.368530 2.716640 2.722596 2.303413 18 H 3.517916 3.808225 4.030394 4.166466 3.764878 19 H 2.781672 2.657011 3.157931 3.711518 2.644765 20 H 2.840506 3.854622 2.961181 2.362976 3.421027 21 H 3.495477 4.289933 4.215374 3.927107 4.578969 22 H 3.403830 4.130982 4.531698 4.422608 5.314474 23 C 4.440027 5.441098 4.970164 4.378848 5.768383 24 H 5.124364 6.076282 5.718488 5.169006 6.607051 25 H 5.017979 5.975156 5.612571 5.031064 6.280695 26 H 4.619266 5.694850 4.799340 4.011098 5.573395 27 H 2.842546 3.848222 2.891635 2.385113 3.920519 28 C 3.930817 4.664233 4.557563 4.379033 5.627176 29 H 4.774992 5.610728 5.247959 4.864173 6.309122 30 H 4.185454 4.794878 4.629305 4.546208 5.718051 31 H 4.264934 4.845956 5.182178 5.148832 6.207512 32 H 2.177777 2.403862 3.477267 3.929535 4.315790 33 H 2.167940 2.503419 2.685271 3.129381 3.666148 11 12 13 14 15 11 H 0.000000 12 C 4.704479 0.000000 13 H 5.638009 1.097066 0.000000 14 H 4.941313 1.093749 1.764986 0.000000 15 H 4.813021 1.097193 1.770303 1.766885 0.000000 16 C 4.012428 2.481847 2.715962 3.469546 2.710447 17 H 3.782234 3.462693 3.706809 4.359728 3.754810 18 H 5.089809 2.665413 2.434075 3.698846 2.971090 19 H 4.057213 2.771044 3.130521 3.783010 2.543200 20 H 3.900656 3.480979 3.727297 3.873787 4.322684 21 H 5.191951 2.724328 2.498723 3.112265 3.728243 22 H 5.134732 2.857308 3.138078 2.289494 3.864882 23 C 5.586843 4.541417 4.661280 4.289747 5.597747 24 H 6.196276 5.218135 5.376318 4.761509 6.256616 25 H 6.357086 4.641166 4.499102 4.491208 5.733975 26 H 5.379924 5.166652 5.345492 5.055716 6.177556 27 H 3.120401 4.458569 5.139671 4.286894 5.190474 28 C 4.588236 4.884682 5.566209 4.230329 5.616307 29 H 5.322314 5.643579 6.195815 5.024589 6.474996 30 H 4.396777 5.518025 6.322448 4.882308 6.104968 31 H 5.263192 4.713648 5.345843 3.869119 5.418945 32 H 3.651924 2.826182 3.794306 2.199959 3.200248 33 H 2.386590 4.096400 5.115270 3.778536 4.364770 16 17 18 19 20 16 C 0.000000 17 H 1.094903 0.000000 18 H 1.097064 1.766011 0.000000 19 H 1.097736 1.772773 1.770076 0.000000 20 H 2.675531 2.434983 3.061063 3.683811 0.000000 21 H 2.745258 3.058147 2.573264 3.771839 1.753024 22 H 4.286689 4.773556 4.495236 5.035804 3.057404 23 C 5.022955 5.078402 5.188322 5.995736 2.707570 24 H 5.998388 6.106557 6.186662 6.922623 3.749358 25 H 5.089351 5.190850 5.019548 6.117371 2.971635 26 H 5.168150 4.987918 5.417450 6.163546 2.559442 27 H 4.534111 4.409733 5.250058 5.214576 2.619018 28 C 5.910253 6.099527 6.509918 6.509151 4.252824 29 H 6.525080 6.614179 7.045550 7.237233 4.503421 30 H 6.440735 6.578954 7.163205 6.919974 4.942383 31 H 6.174953 6.540098 6.682498 6.725100 4.790253 32 H 4.305531 4.855435 4.980162 4.555439 4.027262 33 H 4.718502 4.928275 5.627719 4.911897 4.173188 21 22 23 24 25 21 H 0.000000 22 H 2.480587 0.000000 23 C 2.725280 2.142596 0.000000 24 H 3.711309 2.475640 1.094824 0.000000 25 H 2.458023 2.514566 1.096751 1.766548 0.000000 26 H 3.151606 3.068209 1.098178 1.771486 1.769789 27 H 3.784094 3.045070 2.769068 3.184987 3.757941 28 C 4.727850 2.768382 3.095036 2.814471 4.107294 29 H 4.997261 3.178147 2.810685 2.259566 3.833847 30 H 5.620441 3.759675 4.105177 3.836127 5.151044 31 H 4.893136 2.568269 3.443563 3.039311 4.295875 32 H 4.156773 2.613493 4.248699 4.503837 4.936568 33 H 4.961412 3.780467 4.727253 4.999490 5.618667 26 27 28 29 30 26 H 0.000000 27 H 2.565573 0.000000 28 C 3.437457 2.144309 0.000000 29 H 3.030878 2.481530 1.094821 0.000000 30 H 4.285692 2.513282 1.096748 1.766761 0.000000 31 H 4.061174 3.069619 1.098335 1.771395 1.769726 32 H 4.784760 3.057312 2.719021 3.757700 2.992801 33 H 4.891814 2.483768 2.724364 3.714498 2.462416 31 32 33 31 H 0.000000 32 H 2.566985 0.000000 33 H 3.141478 1.751638 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382727 1.415370 0.638984 2 6 0 1.483147 0.610703 -0.081335 3 6 0 1.184902 -0.904932 0.005082 4 6 0 -0.246703 -1.203315 -0.484692 5 6 0 -1.372869 -0.399361 0.210510 6 6 0 -1.051006 1.129290 0.138726 7 1 0 -1.743495 1.634906 0.829186 8 6 0 -1.282487 1.760886 -1.248234 9 1 0 -0.707307 1.267308 -2.039503 10 1 0 -2.337147 1.728450 -1.538451 11 1 0 -0.979776 2.814748 -1.234692 12 6 0 -1.507517 -0.833875 1.687835 13 1 0 -1.719120 -1.908294 1.754187 14 1 0 -0.605530 -0.642298 2.276056 15 1 0 -2.336340 -0.302598 2.172222 16 6 0 -2.713369 -0.723973 -0.478593 17 1 0 -2.677147 -0.549640 -1.558920 18 1 0 -2.976453 -1.778027 -0.325925 19 1 0 -3.529529 -0.116787 -0.066001 20 1 0 -0.285955 -1.009290 -1.567043 21 1 0 -0.452395 -2.277089 -0.367844 22 1 0 1.257885 -1.193677 1.065499 23 6 0 2.192184 -1.761510 -0.777154 24 1 0 3.209029 -1.670789 -0.381635 25 1 0 1.916330 -2.822120 -0.733853 26 1 0 2.217254 -1.470267 -1.835711 27 1 0 1.471923 0.886388 -1.148089 28 6 0 2.862203 0.985538 0.481436 29 1 0 3.679797 0.518070 -0.076817 30 1 0 3.015851 2.070773 0.442540 31 1 0 2.954657 0.677100 1.531512 32 1 0 0.449302 1.205096 1.715445 33 1 0 0.590897 2.489109 0.532441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4667045 0.8573728 0.7151022 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.3545198527 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.71D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000005 0.000116 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -432.443044877 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008152 0.000012868 -0.000007457 2 6 0.000000058 0.000007995 0.000006899 3 6 -0.000000380 0.000000459 -0.000000646 4 6 0.000002823 -0.000003828 -0.000011756 5 6 0.000021756 -0.000001895 0.000017875 6 6 -0.000027010 -0.000007328 0.000006272 7 1 -0.000000731 -0.000003853 0.000013473 8 6 0.000008314 -0.000011122 -0.000006341 9 1 0.000000874 -0.000002546 -0.000019959 10 1 -0.000003446 -0.000007606 -0.000006283 11 1 -0.000001073 0.000004011 -0.000005135 12 6 0.000006362 0.000002173 0.000002074 13 1 0.000000190 -0.000010301 0.000000444 14 1 0.000012353 0.000002844 0.000001876 15 1 0.000001751 -0.000007928 0.000008046 16 6 -0.000003755 -0.000021728 0.000001564 17 1 0.000013179 -0.000006996 -0.000005182 18 1 0.000003420 -0.000000763 -0.000002738 19 1 0.000001077 -0.000007999 0.000006242 20 1 0.000006271 -0.000002279 0.000002080 21 1 -0.000005468 0.000004758 -0.000000393 22 1 0.000003183 0.000004414 0.000008506 23 6 0.000000160 0.000015215 -0.000003861 24 1 0.000002992 0.000012616 -0.000004587 25 1 -0.000005175 0.000004148 0.000005144 26 1 0.000000337 0.000002374 -0.000000960 27 1 -0.000004368 0.000001595 -0.000001645 28 6 -0.000001779 0.000004726 -0.000010902 29 1 -0.000004668 0.000009760 -0.000009274 30 1 -0.000001241 0.000004360 0.000005307 31 1 -0.000005615 0.000006601 0.000007276 32 1 -0.000012831 0.000001612 0.000003589 33 1 0.000000590 -0.000006357 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027010 RMS 0.000007763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042570 RMS 0.000006420 Search for a local minimum. Step number 6 out of a maximum of 198 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= -4.75D-07 DEPred=-5.75D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00227 0.00231 0.00240 0.00245 0.00274 Eigenvalues --- 0.00405 0.00471 0.00718 0.01797 0.02124 Eigenvalues --- 0.03353 0.03542 0.03861 0.04299 0.04377 Eigenvalues --- 0.04541 0.04638 0.04691 0.04759 0.04876 Eigenvalues --- 0.05146 0.05204 0.05227 0.05261 0.05290 Eigenvalues --- 0.05364 0.05380 0.05463 0.05479 0.05485 Eigenvalues --- 0.05502 0.05676 0.05804 0.06728 0.08152 Eigenvalues --- 0.08599 0.08781 0.09074 0.10492 0.14029 Eigenvalues --- 0.14168 0.14597 0.15727 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16054 Eigenvalues --- 0.16390 0.16533 0.17176 0.17501 0.19219 Eigenvalues --- 0.25280 0.26398 0.26955 0.27804 0.28110 Eigenvalues --- 0.28305 0.28382 0.28540 0.28649 0.28998 Eigenvalues --- 0.29314 0.31818 0.31950 0.31969 0.32019 Eigenvalues --- 0.32049 0.32094 0.32151 0.32157 0.32164 Eigenvalues --- 0.32172 0.32179 0.32184 0.32189 0.32193 Eigenvalues --- 0.32229 0.32258 0.32263 0.32304 0.32442 Eigenvalues --- 0.32693 0.32818 0.33190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.09888573D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.70154 0.18486 0.06624 0.03762 0.00974 Iteration 1 RMS(Cart)= 0.00035431 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91366 -0.00001 0.00000 -0.00003 -0.00003 2.91362 R2 2.92003 -0.00002 0.00004 -0.00009 -0.00005 2.91999 R3 2.07648 -0.00001 -0.00003 0.00002 -0.00001 2.07647 R4 2.07664 0.00000 -0.00004 0.00003 0.00000 2.07663 R5 2.92362 0.00002 0.00005 -0.00006 -0.00001 2.92362 R6 2.08221 0.00000 -0.00003 0.00003 0.00000 2.08221 R7 2.90244 -0.00001 -0.00002 -0.00001 -0.00003 2.90241 R8 2.91435 -0.00001 0.00002 -0.00007 -0.00005 2.91430 R9 2.08143 0.00000 -0.00003 0.00003 0.00000 2.08143 R10 2.90320 -0.00001 -0.00002 -0.00001 -0.00003 2.90317 R11 2.92627 -0.00002 0.00007 -0.00014 -0.00008 2.92619 R12 2.07927 0.00000 -0.00004 0.00003 0.00000 2.07927 R13 2.07780 -0.00001 -0.00004 0.00003 -0.00002 2.07778 R14 2.95518 0.00004 -0.00007 0.00018 0.00011 2.95530 R15 2.92109 0.00000 -0.00001 0.00002 0.00000 2.92110 R16 2.91360 -0.00002 0.00000 -0.00005 -0.00005 2.91355 R17 2.08035 -0.00001 -0.00006 0.00003 -0.00002 2.08033 R18 2.91297 -0.00001 0.00002 -0.00005 -0.00003 2.91294 R19 2.07057 -0.00001 -0.00004 0.00001 -0.00003 2.07054 R20 2.06801 -0.00001 -0.00001 -0.00001 -0.00002 2.06799 R21 2.07220 0.00000 -0.00002 0.00002 0.00001 2.07220 R22 2.07316 0.00000 -0.00002 0.00002 0.00000 2.07315 R23 2.06689 -0.00001 -0.00002 0.00000 -0.00002 2.06687 R24 2.07339 -0.00001 -0.00001 -0.00001 -0.00002 2.07338 R25 2.06907 -0.00001 -0.00003 0.00002 -0.00001 2.06905 R26 2.07315 0.00000 -0.00003 0.00003 0.00000 2.07315 R27 2.07442 -0.00001 -0.00002 -0.00001 -0.00003 2.07439 R28 2.06892 -0.00001 -0.00003 0.00001 -0.00002 2.06890 R29 2.07256 0.00000 -0.00002 0.00001 0.00000 2.07256 R30 2.07526 -0.00001 -0.00002 0.00000 -0.00002 2.07524 R31 2.06891 -0.00001 -0.00003 0.00001 -0.00002 2.06889 R32 2.07255 0.00000 -0.00002 0.00001 -0.00001 2.07255 R33 2.07555 0.00000 -0.00001 0.00000 -0.00001 2.07554 A1 1.99802 -0.00001 -0.00005 0.00007 0.00002 1.99804 A2 1.89079 0.00000 0.00002 -0.00003 -0.00001 1.89078 A3 1.90651 0.00001 0.00001 -0.00001 0.00000 1.90651 A4 1.91553 0.00001 0.00000 0.00002 0.00003 1.91556 A5 1.90210 0.00000 -0.00001 0.00004 0.00003 1.90213 A6 1.84469 -0.00001 0.00003 -0.00010 -0.00007 1.84462 A7 1.92579 0.00000 0.00002 -0.00001 0.00001 1.92580 A8 1.89067 0.00000 -0.00003 0.00005 0.00002 1.89069 A9 1.92013 -0.00002 -0.00001 -0.00007 -0.00008 1.92005 A10 1.87258 0.00000 0.00005 -0.00001 0.00004 1.87262 A11 1.97328 0.00001 -0.00001 0.00003 0.00003 1.97331 A12 1.87845 0.00000 -0.00001 0.00001 0.00000 1.87844 A13 1.92917 0.00000 0.00007 -0.00009 -0.00002 1.92915 A14 1.87320 0.00000 -0.00001 0.00008 0.00007 1.87327 A15 1.97292 0.00000 0.00005 -0.00004 0.00000 1.97293 A16 1.89288 0.00000 -0.00005 0.00005 0.00001 1.89288 A17 1.91671 -0.00001 -0.00007 0.00002 -0.00005 1.91666 A18 1.87611 0.00000 0.00000 -0.00002 -0.00001 1.87610 A19 2.01759 0.00000 -0.00002 0.00000 -0.00001 2.01757 A20 1.88746 0.00000 0.00001 -0.00002 -0.00001 1.88745 A21 1.90589 0.00001 -0.00002 0.00004 0.00002 1.90591 A22 1.90089 0.00001 0.00003 0.00001 0.00004 1.90093 A23 1.89997 0.00000 -0.00001 0.00000 0.00000 1.89996 A24 1.84426 0.00000 0.00001 -0.00005 -0.00004 1.84422 A25 1.91475 0.00000 0.00003 0.00004 0.00007 1.91482 A26 1.92461 0.00000 -0.00004 0.00004 0.00000 1.92461 A27 1.89899 0.00000 -0.00003 -0.00005 -0.00007 1.89892 A28 1.91407 0.00001 0.00006 0.00002 0.00008 1.91415 A29 1.94361 0.00001 0.00001 0.00001 0.00002 1.94363 A30 1.86736 -0.00001 -0.00004 -0.00007 -0.00010 1.86726 A31 1.93594 0.00001 0.00009 0.00003 0.00012 1.93607 A32 1.87085 0.00000 -0.00008 0.00001 -0.00006 1.87079 A33 1.93346 -0.00001 -0.00001 -0.00003 -0.00005 1.93342 A34 1.86575 0.00000 0.00000 -0.00002 -0.00002 1.86574 A35 1.99425 0.00001 0.00007 0.00000 0.00007 1.99432 A36 1.85634 0.00000 -0.00009 0.00000 -0.00008 1.85626 A37 1.96749 0.00000 0.00006 -0.00003 0.00003 1.96751 A38 1.95109 0.00000 -0.00002 0.00003 0.00001 1.95110 A39 1.91900 0.00001 0.00000 0.00004 0.00004 1.91904 A40 1.87658 0.00000 -0.00006 0.00006 0.00000 1.87658 A41 1.87228 0.00000 -0.00001 -0.00002 -0.00003 1.87225 A42 1.87319 -0.00001 0.00002 -0.00008 -0.00006 1.87313 A43 1.92826 0.00001 -0.00001 0.00005 0.00004 1.92830 A44 1.97460 0.00001 0.00002 0.00004 0.00006 1.97465 A45 1.93009 0.00000 0.00003 -0.00003 0.00000 1.93009 A46 1.87347 -0.00001 0.00000 -0.00005 -0.00006 1.87341 A47 1.87739 0.00000 0.00000 -0.00003 -0.00003 1.87736 A48 1.87624 0.00000 -0.00004 0.00002 -0.00002 1.87623 A49 1.95920 0.00001 0.00000 0.00004 0.00004 1.95924 A50 1.92686 0.00001 -0.00002 0.00005 0.00003 1.92689 A51 1.94118 0.00000 -0.00002 0.00001 -0.00001 1.94117 A52 1.87362 -0.00001 0.00003 -0.00009 -0.00006 1.87356 A53 1.88324 0.00000 -0.00001 0.00001 0.00000 1.88323 A54 1.87637 0.00000 0.00002 -0.00003 0.00000 1.87637 A55 1.95930 -0.00001 -0.00002 -0.00002 -0.00004 1.95926 A56 1.93283 0.00001 0.00001 0.00002 0.00003 1.93286 A57 1.93681 0.00000 0.00002 0.00002 0.00003 1.93684 A58 1.87494 0.00000 0.00002 -0.00006 -0.00004 1.87490 A59 1.88079 0.00000 0.00000 0.00001 0.00001 1.88080 A60 1.87577 0.00000 -0.00002 0.00003 0.00001 1.87577 A61 1.96003 0.00000 -0.00005 0.00003 -0.00002 1.96002 A62 1.93294 0.00000 0.00001 0.00000 0.00001 1.93295 A63 1.93623 0.00000 0.00004 -0.00001 0.00003 1.93626 A64 1.87527 0.00000 0.00002 -0.00006 -0.00004 1.87523 A65 1.88045 0.00000 -0.00001 0.00002 0.00001 1.88046 A66 1.87548 0.00000 -0.00001 0.00002 0.00001 1.87549 D1 -0.96464 0.00000 0.00006 0.00001 0.00007 -0.96457 D2 1.08046 0.00000 0.00011 0.00002 0.00013 1.08059 D3 3.12946 0.00000 0.00007 0.00002 0.00009 3.12954 D4 1.17902 0.00000 0.00005 0.00006 0.00011 1.17913 D5 -3.05906 0.00000 0.00010 0.00007 0.00017 -3.05889 D6 -1.01007 0.00000 0.00006 0.00007 0.00013 -1.00994 D7 -3.10276 0.00000 0.00010 -0.00009 0.00002 -3.10275 D8 -1.05766 0.00000 0.00015 -0.00007 0.00008 -1.05758 D9 0.99133 -0.00001 0.00011 -0.00007 0.00004 0.99137 D10 0.95683 0.00000 -0.00002 -0.00031 -0.00034 0.95649 D11 2.98774 0.00000 -0.00002 -0.00031 -0.00033 2.98741 D12 -1.27710 -0.00001 -0.00017 -0.00032 -0.00049 -1.27758 D13 -1.17340 0.00000 -0.00002 -0.00034 -0.00036 -1.17376 D14 0.85751 0.00000 -0.00002 -0.00033 -0.00035 0.85716 D15 2.87586 -0.00001 -0.00017 -0.00034 -0.00051 2.87535 D16 3.09734 0.00000 -0.00005 -0.00025 -0.00030 3.09703 D17 -1.15494 0.00000 -0.00005 -0.00025 -0.00029 -1.15523 D18 0.86341 -0.00001 -0.00020 -0.00025 -0.00045 0.86296 D19 0.91550 0.00001 -0.00003 0.00021 0.00018 0.91568 D20 -1.14564 0.00000 -0.00001 0.00015 0.00015 -1.14550 D21 3.07194 0.00000 -0.00003 0.00015 0.00012 3.07206 D22 -1.14078 0.00000 -0.00003 0.00016 0.00014 -1.14064 D23 3.08127 0.00000 0.00000 0.00010 0.00010 3.08137 D24 1.01567 0.00000 -0.00003 0.00010 0.00007 1.01573 D25 3.07412 0.00000 -0.00004 0.00014 0.00010 3.07423 D26 1.01298 -0.00001 -0.00002 0.00008 0.00007 1.01305 D27 -1.05262 -0.00001 -0.00004 0.00007 0.00003 -1.05259 D28 -3.03250 0.00000 0.00023 -0.00007 0.00015 -3.03235 D29 -0.93592 0.00000 0.00023 -0.00014 0.00009 -0.93582 D30 1.14517 0.00000 0.00025 -0.00012 0.00014 1.14531 D31 1.08894 0.00000 0.00022 -0.00004 0.00018 1.08913 D32 -3.09765 0.00000 0.00022 -0.00010 0.00013 -3.09753 D33 -1.01656 0.00000 0.00025 -0.00008 0.00017 -1.01640 D34 -0.97593 0.00000 0.00017 -0.00005 0.00012 -0.97581 D35 1.12066 0.00000 0.00018 -0.00011 0.00007 1.12073 D36 -3.08144 0.00000 0.00020 -0.00009 0.00011 -3.08133 D37 -0.94470 0.00000 0.00012 -0.00025 -0.00013 -0.94484 D38 1.19085 0.00000 0.00015 -0.00025 -0.00010 1.19075 D39 -3.09354 0.00000 0.00016 -0.00029 -0.00014 -3.09368 D40 1.10437 0.00000 0.00012 -0.00018 -0.00006 1.10431 D41 -3.04326 0.00000 0.00016 -0.00018 -0.00002 -3.04328 D42 -1.04447 0.00000 0.00016 -0.00022 -0.00006 -1.04453 D43 -3.13328 -0.00001 0.00006 -0.00016 -0.00009 -3.13338 D44 -0.99773 0.00000 0.00009 -0.00015 -0.00006 -0.99779 D45 1.00106 0.00000 0.00010 -0.00019 -0.00010 1.00096 D46 1.09737 0.00000 0.00002 0.00020 0.00022 1.09759 D47 -3.09023 0.00000 0.00004 0.00012 0.00016 -3.09006 D48 -1.00847 0.00000 0.00003 0.00018 0.00021 -1.00826 D49 -3.02252 0.00000 0.00010 0.00007 0.00017 -3.02236 D50 -0.92693 0.00000 0.00011 0.00000 0.00011 -0.92682 D51 1.15482 0.00000 0.00010 0.00005 0.00016 1.15498 D52 -0.96654 0.00000 0.00000 0.00014 0.00014 -0.96640 D53 1.12905 0.00000 0.00002 0.00006 0.00008 1.12913 D54 -3.07238 0.00000 0.00001 0.00012 0.00013 -3.07225 D55 0.92450 0.00000 -0.00014 -0.00001 -0.00015 0.92435 D56 -1.18546 -0.00001 -0.00021 -0.00008 -0.00029 -1.18576 D57 3.05470 0.00000 -0.00013 0.00000 -0.00013 3.05457 D58 -1.20389 0.00000 -0.00016 0.00000 -0.00016 -1.20405 D59 2.96933 -0.00001 -0.00023 -0.00007 -0.00030 2.96902 D60 0.92630 0.00000 -0.00015 0.00001 -0.00014 0.92617 D61 3.07646 0.00000 -0.00019 0.00005 -0.00014 3.07632 D62 0.96649 -0.00001 -0.00026 -0.00002 -0.00028 0.96622 D63 -1.07653 0.00000 -0.00017 0.00006 -0.00011 -1.07664 D64 -0.88963 0.00000 0.00004 0.00029 0.00033 -0.88930 D65 -2.92368 0.00000 0.00008 0.00027 0.00035 -2.92333 D66 1.31088 0.00000 0.00015 0.00027 0.00043 1.31131 D67 1.22669 0.00001 0.00005 0.00038 0.00043 1.22711 D68 -0.80736 0.00001 0.00009 0.00036 0.00045 -0.80692 D69 -2.85599 0.00001 0.00016 0.00036 0.00052 -2.85547 D70 -2.99298 0.00000 0.00005 0.00032 0.00036 -2.99262 D71 1.25616 0.00000 0.00009 0.00029 0.00038 1.25654 D72 -0.79247 0.00000 0.00016 0.00030 0.00046 -0.79201 D73 -1.01686 0.00000 -0.00012 -0.00004 -0.00016 -1.01702 D74 1.08403 0.00000 -0.00012 -0.00005 -0.00017 1.08386 D75 -3.09339 0.00000 -0.00013 -0.00002 -0.00015 -3.09354 D76 -3.12723 0.00000 -0.00017 -0.00013 -0.00030 -3.12752 D77 -1.02634 0.00000 -0.00017 -0.00014 -0.00030 -1.02664 D78 1.07943 0.00000 -0.00018 -0.00011 -0.00029 1.07914 D79 1.04569 0.00000 -0.00020 -0.00011 -0.00031 1.04539 D80 -3.13660 0.00000 -0.00019 -0.00012 -0.00031 -3.13692 D81 -1.03083 0.00000 -0.00020 -0.00009 -0.00030 -1.03113 D82 -0.95446 0.00000 0.00001 0.00050 0.00051 -0.95395 D83 1.13528 0.00000 0.00004 0.00045 0.00048 1.13577 D84 -3.06646 0.00000 0.00004 0.00045 0.00049 -3.06597 D85 1.15813 0.00000 0.00004 0.00053 0.00056 1.15869 D86 -3.03531 0.00000 0.00006 0.00047 0.00053 -3.03478 D87 -0.95387 0.00000 0.00007 0.00047 0.00054 -0.95333 D88 -3.03365 0.00000 0.00009 0.00051 0.00061 -3.03304 D89 -0.94390 0.00000 0.00012 0.00046 0.00058 -0.94332 D90 1.13754 0.00000 0.00013 0.00046 0.00059 1.13813 D91 1.20687 0.00001 0.00033 0.00007 0.00040 1.20727 D92 -2.95989 0.00001 0.00028 0.00015 0.00043 -2.95946 D93 -0.88123 0.00001 0.00030 0.00008 0.00038 -0.88085 D94 -0.99493 0.00000 0.00016 0.00005 0.00021 -0.99472 D95 1.12149 0.00000 0.00012 0.00013 0.00025 1.12174 D96 -3.08304 0.00000 0.00014 0.00007 0.00020 -3.08284 D97 -3.04895 0.00000 0.00018 0.00007 0.00025 -3.04870 D98 -0.93253 0.00000 0.00014 0.00015 0.00028 -0.93224 D99 1.14613 0.00000 0.00015 0.00009 0.00024 1.14637 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001827 0.001800 NO RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-4.457956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003705 0.003058 0.003075 2 6 0 -0.002384 -0.013969 1.544792 3 6 0 1.445926 0.003813 2.088517 4 6 0 2.242561 1.169150 1.467486 5 6 0 2.255102 1.221239 -0.080062 6 6 0 0.788432 1.178709 -0.621152 7 1 0 0.852090 0.989009 -1.703675 8 6 0 0.014047 2.501397 -0.457050 9 1 0 -0.030286 2.839650 0.584172 10 1 0 0.459075 3.308546 -1.046988 11 1 0 -1.018959 2.375599 -0.802774 12 6 0 3.054743 0.027274 -0.649667 13 1 0 4.082804 0.036138 -0.266833 14 1 0 2.619743 -0.942895 -0.393133 15 1 0 3.108399 0.085806 -1.743974 16 6 0 2.982003 2.504963 -0.528130 17 1 0 2.548540 3.404930 -0.079838 18 1 0 4.038193 2.469026 -0.233644 19 1 0 2.947132 2.621118 -1.619131 20 1 0 1.826699 2.112173 1.852753 21 1 0 3.279833 1.131932 1.830276 22 1 0 1.921160 -0.943046 1.787197 23 6 0 1.511817 0.086313 3.621175 24 1 0 1.061006 -0.787185 4.103240 25 1 0 2.552212 0.149320 3.962446 26 1 0 0.989290 0.979186 3.989576 27 1 0 -0.496712 0.904678 1.899509 28 6 0 -0.821559 -1.209231 2.053969 29 1 0 -0.942819 -1.196481 3.141967 30 1 0 -1.825009 -1.209381 1.611322 31 1 0 -0.341236 -2.158733 1.781832 32 1 0 0.418980 -0.950484 -0.351475 33 1 0 -1.032158 0.030390 -0.362761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541823 0.000000 3 C 2.535561 1.547111 0.000000 4 C 2.918346 2.538804 1.542179 0.000000 5 C 2.561185 3.043376 2.615269 1.548475 0.000000 6 C 1.545190 2.595994 3.025721 2.544993 1.563876 7 H 2.145892 3.505515 3.962824 3.467293 2.158354 8 C 2.540378 3.214765 3.842931 3.231872 2.608305 9 H 2.895701 3.011098 3.533302 2.955782 2.878100 10 H 3.498035 4.239031 4.661173 3.752388 2.918477 11 H 2.706323 3.500647 4.478905 4.152964 3.546031 12 C 3.120175 3.763426 3.175925 2.538869 1.545777 13 H 4.088153 4.469145 3.535795 2.770933 2.186285 14 H 2.809887 3.390281 2.903910 2.839877 2.216857 15 H 3.563447 4.528014 4.178341 3.498111 2.187676 16 C 3.925808 4.421379 3.932191 2.512698 1.541784 17 H 4.249211 4.564593 4.181521 2.736155 2.203318 18 H 4.734356 5.065013 4.264922 2.794247 2.181736 19 H 4.260230 5.064953 4.780227 3.483079 2.192556 20 H 3.345591 2.821500 2.155402 1.100303 2.170960 21 H 3.917402 3.488200 2.168538 1.099516 2.169664 22 H 2.784751 2.149876 1.101446 2.160297 2.877899 23 C 3.920712 2.571814 1.536291 2.518909 3.942042 24 H 4.307403 2.876511 2.198397 3.488627 4.791623 25 H 4.710934 3.521033 2.180975 2.713072 4.192750 26 H 4.220947 2.818996 2.184924 2.822714 4.268820 27 H 2.158657 1.101861 2.149680 2.785715 3.404614 28 C 2.521284 1.535891 2.571801 3.922944 4.463980 29 H 3.491052 2.198573 2.873424 4.306593 5.143301 30 H 2.720416 2.180688 3.521160 4.714151 5.041429 31 H 2.820692 2.184267 2.822164 4.224882 4.651004 32 H 1.098818 2.156487 2.814047 3.335702 2.856814 33 H 1.098906 2.168217 3.485738 3.920505 3.507723 6 7 8 9 10 6 C 0.000000 7 H 1.100862 0.000000 8 C 1.541462 2.131598 0.000000 9 H 2.209486 3.072085 1.095685 0.000000 10 H 2.196820 2.442530 1.094334 1.766359 0.000000 11 H 2.175360 2.497014 1.096563 1.765344 1.764827 12 C 2.542200 2.624413 3.924821 4.353070 4.202630 13 H 3.504839 3.661965 4.761142 5.049891 4.944564 14 H 2.811921 2.928203 4.319362 4.720745 4.813602 15 H 2.799538 2.430705 4.131134 4.780718 4.229747 16 C 2.565026 2.866453 2.968809 3.228485 2.698170 17 H 2.889128 3.369194 2.717042 2.722277 2.304459 18 H 3.517958 3.808240 4.030473 4.166378 3.765157 19 H 2.781456 2.657091 3.157175 3.710434 2.643924 20 H 2.840696 3.854808 2.961822 2.363664 3.422017 21 H 3.495535 4.289892 4.215763 3.927590 4.579626 22 H 3.403684 4.130610 4.531878 4.423144 5.314728 23 C 4.440040 5.440968 4.970701 4.379764 5.769125 24 H 5.124345 6.076082 5.719016 5.169979 6.607737 25 H 5.017961 5.974983 5.613065 5.031888 6.281430 26 H 4.619411 5.694913 4.800074 4.012186 5.574408 27 H 2.842608 3.848288 2.892017 2.385746 3.920964 28 C 3.930725 4.664038 4.557655 4.379481 5.627279 29 H 4.774916 5.610554 5.248126 4.864709 6.309353 30 H 4.185330 4.794683 4.629273 4.546506 5.717982 31 H 4.264857 4.845727 5.182243 5.149264 6.207566 32 H 2.177770 2.403677 3.477154 3.929680 4.315632 33 H 2.167937 2.503476 2.685016 3.129277 3.665822 11 12 13 14 15 11 H 0.000000 12 C 4.704585 0.000000 13 H 5.638111 1.097065 0.000000 14 H 4.941696 1.093738 1.764937 0.000000 15 H 4.812909 1.097184 1.770277 1.766857 0.000000 16 C 4.012463 2.481735 2.715721 3.469465 2.710457 17 H 3.782751 3.462587 3.706439 4.359680 3.754914 18 H 5.089934 2.665033 2.433523 3.698465 2.970749 19 H 4.056673 2.771186 3.130589 3.783180 2.543502 20 H 3.901152 3.480948 3.727275 3.873805 4.322657 21 H 5.192232 2.724161 2.498678 3.111941 3.728141 22 H 5.134750 2.857418 3.138557 2.289510 3.864873 23 C 5.587217 4.541388 4.661448 4.289690 5.597670 24 H 6.196647 5.218089 5.376491 4.761436 6.256504 25 H 6.357429 4.641015 4.499146 4.490942 5.733813 26 H 5.380488 5.166702 5.345669 5.055780 6.177568 27 H 3.120687 4.458808 5.139977 4.287427 5.190602 28 C 4.588132 4.885111 5.566852 4.231053 5.616589 29 H 5.322269 5.643985 6.196463 5.025245 6.475265 30 H 4.396551 5.518457 6.323056 4.883101 6.105247 31 H 5.263048 4.714180 5.346645 3.869901 5.419341 32 H 3.651598 2.827043 3.795285 2.201170 3.200925 33 H 2.386167 4.096960 5.115864 3.779496 4.365207 16 17 18 19 20 16 C 0.000000 17 H 1.094896 0.000000 18 H 1.097065 1.765967 0.000000 19 H 1.097721 1.772755 1.770062 0.000000 20 H 2.675372 2.434580 3.061226 3.683528 0.000000 21 H 2.745177 3.057751 2.573460 3.771840 1.752991 22 H 4.286595 4.773292 4.495315 5.035768 3.057382 23 C 5.022753 5.077944 5.188403 5.995514 2.707504 24 H 5.998171 6.106121 6.186688 6.922394 3.749301 25 H 5.089110 5.190285 5.019595 6.117168 2.971526 26 H 5.168033 4.987546 5.417658 6.163334 2.559478 27 H 4.533851 4.409380 5.250037 5.214122 2.618868 28 C 5.910124 6.099277 6.509988 6.508939 4.252703 29 H 6.524916 6.613819 7.045650 7.236978 4.503277 30 H 6.440572 6.578740 7.163220 6.919674 4.942265 31 H 6.174942 6.539952 6.682642 6.725095 4.790158 32 H 4.305857 4.855763 4.980525 4.555749 4.027426 33 H 4.718511 4.928383 5.627795 4.911730 4.173175 21 22 23 24 25 21 H 0.000000 22 H 2.480601 0.000000 23 C 2.725164 2.142573 0.000000 24 H 3.711141 2.475523 1.094813 0.000000 25 H 2.457866 2.514597 1.096749 1.766511 0.000000 26 H 3.151586 3.068197 1.098169 1.771476 1.769785 27 H 3.784010 3.045128 2.769123 3.185170 3.757953 28 C 4.727843 2.768489 3.095030 2.814549 4.107345 29 H 4.997283 3.178366 2.810772 2.259841 3.834007 30 H 5.620418 3.759741 4.105209 3.836273 5.151109 31 H 4.893155 2.568338 3.443432 3.039138 4.295839 32 H 4.157039 2.613526 4.248669 4.503704 4.936614 33 H 4.961459 3.780474 4.727228 4.999493 5.618654 26 27 28 29 30 26 H 0.000000 27 H 2.565566 0.000000 28 C 3.437283 2.144293 0.000000 29 H 3.030679 2.481448 1.094809 0.000000 30 H 4.285580 2.513299 1.096744 1.766720 0.000000 31 H 4.060907 3.069610 1.098328 1.771383 1.769725 32 H 4.784725 3.057294 2.718833 3.757546 2.992505 33 H 4.891759 2.483737 2.724261 3.714339 2.462245 31 32 33 31 H 0.000000 32 H 2.566865 0.000000 33 H 3.141483 1.751583 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382851 1.415408 0.638982 2 6 0 1.483171 0.610702 -0.081409 3 6 0 1.184929 -0.904923 0.005102 4 6 0 -0.246614 -1.203320 -0.484754 5 6 0 -1.372798 -0.399450 0.210428 6 6 0 -1.050935 1.129278 0.138981 7 1 0 -1.743270 1.634687 0.829726 8 6 0 -1.282787 1.761353 -1.247681 9 1 0 -0.708023 1.267926 -2.039325 10 1 0 -2.337554 1.729270 -1.537515 11 1 0 -0.979865 2.815156 -1.233956 12 6 0 -1.507778 -0.834345 1.687613 13 1 0 -1.719674 -1.908722 1.753677 14 1 0 -0.605861 -0.643203 2.276063 15 1 0 -2.336531 -0.302996 2.172020 16 6 0 -2.713161 -0.723978 -0.478923 17 1 0 -2.676653 -0.550000 -1.559291 18 1 0 -2.976532 -1.777930 -0.326043 19 1 0 -3.529283 -0.116503 -0.066721 20 1 0 -0.285799 -1.009274 -1.567102 21 1 0 -0.452295 -2.277096 -0.367984 22 1 0 1.257856 -1.193666 1.065523 23 6 0 2.192205 -1.761546 -0.777062 24 1 0 3.208984 -1.670943 -0.381377 25 1 0 1.916285 -2.822140 -0.733849 26 1 0 2.217466 -1.470256 -1.835593 27 1 0 1.471894 0.886373 -1.148168 28 6 0 2.862220 0.985605 0.481292 29 1 0 3.679795 0.518262 -0.077070 30 1 0 3.015802 2.070847 0.442442 31 1 0 2.954800 0.677101 1.531329 32 1 0 0.449617 1.205263 1.715449 33 1 0 0.591013 2.489137 0.532352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666440 0.8574053 0.7150486 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.3503917413 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.71D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000003 -0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -432.443044916 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007276 0.000002502 -0.000002758 2 6 -0.000003808 -0.000001824 0.000001000 3 6 0.000001983 0.000006954 0.000008091 4 6 -0.000004435 -0.000005002 -0.000006748 5 6 0.000020373 0.000001556 0.000011411 6 6 -0.000018686 -0.000005974 -0.000009473 7 1 0.000006234 -0.000004896 0.000005475 8 6 0.000008496 0.000000360 -0.000003120 9 1 0.000001715 -0.000000261 -0.000005614 10 1 0.000007246 -0.000000455 -0.000005475 11 1 0.000002591 -0.000001856 -0.000005114 12 6 -0.000005716 -0.000008529 -0.000002068 13 1 -0.000001424 -0.000004304 0.000005094 14 1 -0.000004974 -0.000004761 0.000004584 15 1 0.000001706 -0.000006505 0.000002012 16 6 -0.000002206 -0.000004511 -0.000008955 17 1 -0.000000023 -0.000001524 -0.000006178 18 1 0.000001664 -0.000005007 -0.000001199 19 1 0.000005980 -0.000005466 -0.000003604 20 1 0.000000308 0.000000621 -0.000000860 21 1 -0.000000037 0.000002367 0.000000731 22 1 -0.000003042 0.000003507 0.000004823 23 6 -0.000000702 0.000004672 0.000003915 24 1 -0.000004077 0.000007665 0.000002195 25 1 -0.000002885 0.000006194 0.000002410 26 1 -0.000001627 0.000007050 -0.000000801 27 1 0.000000809 0.000004128 -0.000001704 28 6 -0.000007015 0.000004567 0.000000952 29 1 -0.000003097 0.000007143 0.000001396 30 1 -0.000002442 0.000004527 0.000001168 31 1 -0.000003468 0.000003771 0.000004996 32 1 0.000002752 -0.000005683 0.000004132 33 1 0.000000531 -0.000001023 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020373 RMS 0.000005260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007785 RMS 0.000002120 Search for a local minimum. Step number 7 out of a maximum of 198 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= -3.95D-08 DEPred=-4.46D-08 R= 8.86D-01 Trust test= 8.86D-01 RLast= 2.87D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00227 0.00234 0.00240 0.00246 0.00323 Eigenvalues --- 0.00417 0.00478 0.00813 0.01787 0.02136 Eigenvalues --- 0.03353 0.03541 0.03890 0.04304 0.04422 Eigenvalues --- 0.04592 0.04651 0.04670 0.04854 0.04986 Eigenvalues --- 0.05170 0.05192 0.05222 0.05271 0.05291 Eigenvalues --- 0.05353 0.05453 0.05464 0.05479 0.05499 Eigenvalues --- 0.05560 0.05740 0.05796 0.07024 0.08296 Eigenvalues --- 0.08572 0.08777 0.09076 0.10557 0.13895 Eigenvalues --- 0.14311 0.14501 0.15653 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16025 0.16130 Eigenvalues --- 0.16360 0.16667 0.17074 0.17731 0.19245 Eigenvalues --- 0.25686 0.26127 0.26954 0.27762 0.28129 Eigenvalues --- 0.28138 0.28399 0.28543 0.28658 0.28970 Eigenvalues --- 0.29336 0.31762 0.31945 0.31969 0.31998 Eigenvalues --- 0.32035 0.32076 0.32151 0.32158 0.32166 Eigenvalues --- 0.32172 0.32179 0.32184 0.32189 0.32202 Eigenvalues --- 0.32229 0.32259 0.32271 0.32305 0.32593 Eigenvalues --- 0.32662 0.32821 0.33253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.91695924D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71059 0.27153 0.02002 0.00017 -0.00231 Iteration 1 RMS(Cart)= 0.00014309 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91362 0.00000 0.00001 -0.00001 0.00000 2.91362 R2 2.91999 0.00000 0.00002 -0.00005 -0.00003 2.91996 R3 2.07647 0.00000 0.00000 0.00000 0.00001 2.07647 R4 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R5 2.92362 0.00001 0.00002 0.00002 0.00003 2.92365 R6 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 R7 2.90241 0.00000 0.00001 -0.00001 0.00000 2.90241 R8 2.91430 0.00000 0.00002 -0.00002 0.00000 2.91429 R9 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 R10 2.90317 0.00000 0.00001 -0.00001 0.00000 2.90317 R11 2.92619 0.00000 0.00003 -0.00004 -0.00001 2.92618 R12 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 R13 2.07778 0.00000 0.00001 -0.00001 0.00000 2.07778 R14 2.95530 0.00000 -0.00002 0.00004 0.00002 2.95532 R15 2.92110 0.00000 0.00000 0.00000 0.00000 2.92109 R16 2.91355 0.00000 0.00002 -0.00002 -0.00001 2.91354 R17 2.08033 -0.00001 0.00001 -0.00002 -0.00002 2.08031 R18 2.91294 0.00000 0.00001 -0.00002 -0.00001 2.91293 R19 2.07054 0.00000 0.00001 -0.00001 -0.00001 2.07054 R20 2.06799 0.00000 0.00001 0.00000 0.00000 2.06799 R21 2.07220 0.00000 0.00000 0.00000 0.00000 2.07221 R22 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 R23 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R24 2.07338 0.00000 0.00001 -0.00001 0.00000 2.07338 R25 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R26 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 R27 2.07439 0.00000 0.00001 -0.00001 0.00000 2.07439 R28 2.06890 0.00000 0.00001 -0.00001 -0.00001 2.06889 R29 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R30 2.07524 0.00000 0.00001 -0.00001 0.00000 2.07524 R31 2.06889 0.00000 0.00001 -0.00001 -0.00001 2.06888 R32 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R33 2.07554 0.00000 0.00001 -0.00001 0.00000 2.07554 A1 1.99804 0.00000 0.00001 -0.00001 0.00000 1.99803 A2 1.89078 0.00000 0.00000 -0.00001 -0.00002 1.89077 A3 1.90651 0.00000 0.00000 0.00001 0.00000 1.90651 A4 1.91556 0.00000 -0.00001 0.00002 0.00000 1.91556 A5 1.90213 0.00000 -0.00001 0.00002 0.00001 1.90214 A6 1.84462 0.00000 0.00002 -0.00002 0.00000 1.84462 A7 1.92580 0.00000 0.00000 0.00001 0.00001 1.92581 A8 1.89069 0.00000 -0.00001 0.00000 0.00000 1.89069 A9 1.92005 0.00000 0.00002 -0.00005 -0.00004 1.92001 A10 1.87262 0.00000 -0.00001 0.00000 -0.00001 1.87261 A11 1.97331 0.00000 0.00000 0.00004 0.00004 1.97334 A12 1.87844 0.00000 0.00000 0.00000 0.00000 1.87844 A13 1.92915 0.00000 0.00001 0.00000 0.00000 1.92915 A14 1.87327 0.00000 -0.00002 0.00003 0.00000 1.87328 A15 1.97293 0.00000 0.00001 0.00001 0.00002 1.97295 A16 1.89288 0.00000 0.00000 -0.00001 -0.00001 1.89287 A17 1.91666 0.00000 0.00001 -0.00001 -0.00001 1.91666 A18 1.87610 0.00000 0.00000 -0.00001 -0.00001 1.87609 A19 2.01757 0.00000 0.00002 0.00000 0.00002 2.01759 A20 1.88745 0.00000 0.00000 -0.00002 -0.00002 1.88743 A21 1.90591 0.00000 -0.00001 0.00002 0.00001 1.90592 A22 1.90093 0.00000 -0.00002 0.00002 0.00001 1.90093 A23 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A24 1.84422 0.00000 0.00001 -0.00003 -0.00002 1.84421 A25 1.91482 0.00000 -0.00002 -0.00001 -0.00002 1.91479 A26 1.92461 0.00000 0.00001 0.00002 0.00003 1.92464 A27 1.89892 0.00000 0.00002 0.00001 0.00004 1.89896 A28 1.91415 0.00000 -0.00003 -0.00002 -0.00005 1.91411 A29 1.94363 0.00000 -0.00001 -0.00001 -0.00002 1.94361 A30 1.86726 0.00001 0.00003 0.00000 0.00003 1.86729 A31 1.93607 0.00000 -0.00003 -0.00001 -0.00004 1.93602 A32 1.87079 0.00000 0.00001 0.00000 0.00001 1.87080 A33 1.93342 0.00001 0.00002 0.00002 0.00005 1.93346 A34 1.86574 0.00000 -0.00001 -0.00002 -0.00003 1.86571 A35 1.99432 -0.00001 -0.00001 -0.00001 -0.00002 1.99430 A36 1.85626 0.00000 0.00002 0.00001 0.00003 1.85629 A37 1.96751 0.00000 -0.00002 0.00000 -0.00001 1.96750 A38 1.95110 0.00000 0.00000 0.00000 0.00000 1.95110 A39 1.91904 0.00000 -0.00002 0.00002 0.00001 1.91905 A40 1.87658 0.00000 0.00000 0.00000 0.00000 1.87658 A41 1.87225 0.00000 0.00001 -0.00001 0.00000 1.87225 A42 1.87313 0.00000 0.00003 -0.00001 0.00001 1.87314 A43 1.92830 0.00000 -0.00002 0.00002 0.00000 1.92830 A44 1.97465 0.00000 -0.00002 0.00001 -0.00001 1.97464 A45 1.93009 0.00000 0.00000 0.00000 0.00000 1.93009 A46 1.87341 0.00000 0.00002 -0.00002 0.00001 1.87342 A47 1.87736 0.00000 0.00001 0.00000 0.00001 1.87737 A48 1.87623 0.00000 0.00001 -0.00001 0.00001 1.87623 A49 1.95924 0.00000 -0.00002 0.00001 0.00000 1.95923 A50 1.92689 0.00000 -0.00001 0.00002 0.00000 1.92689 A51 1.94117 0.00000 0.00000 0.00001 0.00001 1.94118 A52 1.87356 0.00000 0.00003 -0.00002 0.00000 1.87357 A53 1.88323 0.00000 0.00000 -0.00001 -0.00001 1.88323 A54 1.87637 0.00000 0.00000 -0.00001 -0.00001 1.87636 A55 1.95926 0.00000 0.00001 -0.00003 -0.00001 1.95925 A56 1.93286 0.00000 -0.00001 0.00002 0.00000 1.93286 A57 1.93684 0.00000 -0.00001 0.00002 0.00000 1.93685 A58 1.87490 0.00000 0.00002 -0.00002 0.00000 1.87490 A59 1.88080 0.00000 0.00000 0.00001 0.00000 1.88080 A60 1.87577 0.00000 0.00000 0.00000 0.00000 1.87577 A61 1.96002 0.00000 0.00001 -0.00001 0.00000 1.96001 A62 1.93295 0.00000 -0.00001 0.00000 0.00000 1.93295 A63 1.93626 0.00000 -0.00001 0.00001 0.00000 1.93626 A64 1.87523 0.00000 0.00002 -0.00002 0.00000 1.87524 A65 1.88046 0.00000 0.00000 0.00000 0.00000 1.88046 A66 1.87549 0.00000 -0.00001 0.00001 0.00000 1.87549 D1 -0.96457 0.00000 0.00000 -0.00001 -0.00001 -0.96458 D2 1.08059 0.00000 -0.00002 0.00000 -0.00002 1.08057 D3 3.12954 0.00000 -0.00002 -0.00002 -0.00004 3.12950 D4 1.17913 0.00000 -0.00002 0.00000 -0.00002 1.17911 D5 -3.05889 0.00000 -0.00004 0.00001 -0.00003 -3.05892 D6 -1.00994 0.00000 -0.00003 -0.00002 -0.00005 -1.00999 D7 -3.10275 0.00000 0.00001 -0.00003 -0.00003 -3.10277 D8 -1.05758 0.00000 -0.00001 -0.00002 -0.00004 -1.05762 D9 0.99137 0.00000 0.00000 -0.00005 -0.00006 0.99131 D10 0.95649 0.00000 0.00008 0.00002 0.00010 0.95659 D11 2.98741 0.00000 0.00006 -0.00001 0.00005 2.98746 D12 -1.27758 0.00001 0.00010 0.00002 0.00013 -1.27746 D13 -1.17376 0.00000 0.00009 0.00004 0.00012 -1.17364 D14 0.85716 0.00000 0.00007 0.00000 0.00008 0.85724 D15 2.87535 0.00000 0.00011 0.00003 0.00015 2.87550 D16 3.09703 0.00000 0.00007 0.00004 0.00012 3.09715 D17 -1.15523 0.00000 0.00005 0.00001 0.00007 -1.15517 D18 0.86296 0.00000 0.00010 0.00004 0.00014 0.86310 D19 0.91568 0.00000 -0.00007 -0.00002 -0.00009 0.91560 D20 -1.14550 0.00000 -0.00006 -0.00002 -0.00008 -1.14557 D21 3.07206 0.00000 -0.00005 -0.00003 -0.00008 3.07198 D22 -1.14064 0.00000 -0.00006 -0.00003 -0.00008 -1.14072 D23 3.08137 0.00000 -0.00004 -0.00003 -0.00007 3.08130 D24 1.01573 0.00000 -0.00003 -0.00004 -0.00007 1.01566 D25 3.07423 0.00000 -0.00005 -0.00005 -0.00010 3.07413 D26 1.01305 0.00000 -0.00003 -0.00005 -0.00009 1.01296 D27 -1.05259 0.00000 -0.00003 -0.00006 -0.00009 -1.05268 D28 -3.03235 0.00000 -0.00004 0.00008 0.00004 -3.03232 D29 -0.93582 0.00000 -0.00002 0.00006 0.00004 -0.93578 D30 1.14531 0.00000 -0.00004 0.00007 0.00004 1.14535 D31 1.08913 0.00000 -0.00006 0.00008 0.00002 1.08915 D32 -3.09753 0.00000 -0.00003 0.00006 0.00002 -3.09750 D33 -1.01640 0.00000 -0.00005 0.00007 0.00002 -1.01637 D34 -0.97581 0.00000 -0.00004 0.00005 0.00001 -0.97579 D35 1.12073 0.00000 -0.00002 0.00003 0.00001 1.12074 D36 -3.08133 0.00000 -0.00004 0.00005 0.00001 -3.08132 D37 -0.94484 0.00000 0.00005 0.00001 0.00006 -0.94478 D38 1.19075 0.00000 0.00004 0.00002 0.00006 1.19082 D39 -3.09368 0.00000 0.00005 -0.00001 0.00004 -3.09364 D40 1.10431 0.00000 0.00003 0.00003 0.00006 1.10437 D41 -3.04328 0.00000 0.00002 0.00005 0.00006 -3.04322 D42 -1.04453 0.00000 0.00002 0.00001 0.00004 -1.04449 D43 -3.13338 0.00000 0.00003 0.00000 0.00004 -3.13334 D44 -0.99779 0.00000 0.00002 0.00002 0.00004 -0.99775 D45 1.00096 0.00000 0.00003 -0.00001 0.00002 1.00098 D46 1.09759 0.00000 -0.00006 0.00007 0.00001 1.09760 D47 -3.09006 0.00000 -0.00004 0.00005 0.00001 -3.09005 D48 -1.00826 0.00000 -0.00006 0.00007 0.00002 -1.00824 D49 -3.02236 0.00000 -0.00004 0.00007 0.00003 -3.02233 D50 -0.92682 0.00000 -0.00002 0.00004 0.00003 -0.92680 D51 1.15498 0.00000 -0.00004 0.00007 0.00003 1.15501 D52 -0.96640 0.00000 -0.00004 0.00004 0.00000 -0.96640 D53 1.12913 0.00000 -0.00001 0.00002 0.00000 1.12913 D54 -3.07225 0.00000 -0.00004 0.00004 0.00001 -3.07224 D55 0.92435 0.00000 0.00003 0.00002 0.00005 0.92440 D56 -1.18576 0.00001 0.00007 0.00003 0.00011 -1.18565 D57 3.05457 0.00000 0.00002 0.00001 0.00003 3.05460 D58 -1.20405 0.00000 0.00003 0.00002 0.00006 -1.20400 D59 2.96902 0.00001 0.00008 0.00004 0.00011 2.96914 D60 0.92617 0.00000 0.00003 0.00001 0.00004 0.92621 D61 3.07632 0.00000 0.00003 0.00004 0.00007 3.07640 D62 0.96622 0.00001 0.00008 0.00006 0.00013 0.96635 D63 -1.07664 0.00000 0.00002 0.00004 0.00006 -1.07658 D64 -0.88930 0.00000 -0.00008 -0.00004 -0.00011 -0.88941 D65 -2.92333 0.00000 -0.00007 -0.00002 -0.00009 -2.92342 D66 1.31131 0.00000 -0.00008 -0.00002 -0.00010 1.31121 D67 1.22711 0.00000 -0.00010 -0.00003 -0.00013 1.22699 D68 -0.80692 0.00000 -0.00009 -0.00001 -0.00010 -0.80702 D69 -2.85547 0.00000 -0.00010 -0.00001 -0.00011 -2.85558 D70 -2.99262 0.00000 -0.00009 -0.00004 -0.00013 -2.99275 D71 1.25654 0.00000 -0.00008 -0.00002 -0.00011 1.25643 D72 -0.79201 0.00000 -0.00009 -0.00002 -0.00012 -0.79213 D73 -1.01702 0.00000 0.00005 0.00015 0.00020 -1.01681 D74 1.08386 0.00000 0.00005 0.00015 0.00020 1.08407 D75 -3.09354 0.00000 0.00005 0.00015 0.00020 -3.09334 D76 -3.12752 0.00000 0.00009 0.00016 0.00025 -3.12727 D77 -1.02664 0.00000 0.00009 0.00016 0.00025 -1.02639 D78 1.07914 0.00000 0.00009 0.00015 0.00024 1.07939 D79 1.04539 0.00000 0.00010 0.00018 0.00028 1.04567 D80 -3.13692 0.00000 0.00010 0.00018 0.00028 -3.13664 D81 -1.03113 0.00000 0.00010 0.00017 0.00028 -1.03086 D82 -0.95395 0.00000 -0.00014 -0.00006 -0.00020 -0.95415 D83 1.13577 0.00000 -0.00013 -0.00007 -0.00020 1.13557 D84 -3.06597 0.00000 -0.00013 -0.00006 -0.00020 -3.06617 D85 1.15869 0.00000 -0.00015 -0.00007 -0.00022 1.15847 D86 -3.03478 0.00000 -0.00014 -0.00008 -0.00022 -3.03499 D87 -0.95333 0.00000 -0.00015 -0.00007 -0.00022 -0.95354 D88 -3.03304 0.00000 -0.00018 -0.00009 -0.00027 -3.03331 D89 -0.94332 0.00000 -0.00017 -0.00010 -0.00027 -0.94359 D90 1.13813 0.00000 -0.00017 -0.00010 -0.00027 1.13786 D91 1.20727 0.00000 -0.00011 -0.00013 -0.00024 1.20703 D92 -2.95946 0.00000 -0.00012 -0.00013 -0.00025 -2.95970 D93 -0.88085 0.00000 -0.00010 -0.00013 -0.00023 -0.88107 D94 -0.99472 0.00000 -0.00008 -0.00013 -0.00020 -0.99492 D95 1.12174 0.00000 -0.00009 -0.00013 -0.00021 1.12153 D96 -3.08284 0.00000 -0.00007 -0.00013 -0.00019 -3.08303 D97 -3.04870 0.00000 -0.00007 -0.00011 -0.00018 -3.04888 D98 -0.93224 0.00000 -0.00008 -0.00011 -0.00019 -0.93243 D99 1.14637 0.00000 -0.00006 -0.00011 -0.00017 1.14620 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-7.478290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5452 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5471 -DE/DX = 0.0 ! ! R6 R(2,27) 1.1019 -DE/DX = 0.0 ! ! R7 R(2,28) 1.5359 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5422 -DE/DX = 0.0 ! ! R9 R(3,22) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,23) 1.5363 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5485 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1003 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5639 -DE/DX = 0.0 ! ! R15 R(5,12) 1.5458 -DE/DX = 0.0 ! ! R16 R(5,16) 1.5418 -DE/DX = 0.0 ! ! R17 R(6,7) 1.1009 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5415 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0957 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0966 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0971 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0937 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0972 -DE/DX = 0.0 ! ! R25 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R26 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R27 R(16,19) 1.0977 -DE/DX = 0.0 ! ! R28 R(23,24) 1.0948 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0967 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0982 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0948 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0967 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4791 -DE/DX = 0.0 ! ! A2 A(2,1,32) 108.3338 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.2347 -DE/DX = 0.0 ! ! A4 A(6,1,32) 109.7533 -DE/DX = 0.0 ! ! A5 A(6,1,33) 108.984 -DE/DX = 0.0 ! ! A6 A(32,1,33) 105.6888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3404 -DE/DX = 0.0 ! ! A8 A(1,2,27) 108.3287 -DE/DX = 0.0 ! ! A9 A(1,2,28) 110.0108 -DE/DX = 0.0 ! ! A10 A(3,2,27) 107.293 -DE/DX = 0.0 ! ! A11 A(3,2,28) 113.0621 -DE/DX = 0.0 ! ! A12 A(27,2,28) 107.6269 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5323 -DE/DX = 0.0 ! ! A14 A(2,3,22) 107.3306 -DE/DX = 0.0 ! ! A15 A(2,3,23) 113.0405 -DE/DX = 0.0 ! ! A16 A(4,3,22) 108.4541 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.8167 -DE/DX = 0.0 ! ! A18 A(22,3,23) 107.4924 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.5983 -DE/DX = 0.0 ! ! A20 A(3,4,20) 108.143 -DE/DX = 0.0 ! ! A21 A(3,4,21) 109.2003 -DE/DX = 0.0 ! ! A22 A(5,4,20) 108.9151 -DE/DX = 0.0 ! ! A23 A(5,4,21) 108.8599 -DE/DX = 0.0 ! ! A24 A(20,4,21) 105.6663 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.7109 -DE/DX = 0.0 ! ! A26 A(4,5,12) 110.272 -DE/DX = 0.0 ! ! A27 A(4,5,16) 108.8002 -DE/DX = 0.0 ! ! A28 A(6,5,12) 109.673 -DE/DX = 0.0 ! ! A29 A(6,5,16) 111.3617 -DE/DX = 0.0 ! ! A30 A(12,5,16) 106.986 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.9285 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.1881 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.7766 -DE/DX = 0.0 ! ! A34 A(5,6,7) 106.8989 -DE/DX = 0.0 ! ! A35 A(5,6,8) 114.2661 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3556 -DE/DX = 0.0 ! ! A37 A(6,8,9) 112.7302 -DE/DX = 0.0 ! ! A38 A(6,8,10) 111.7898 -DE/DX = 0.0 ! ! A39 A(6,8,11) 109.953 -DE/DX = 0.0 ! ! A40 A(9,8,10) 107.5204 -DE/DX = 0.0 ! ! A41 A(9,8,11) 107.272 -DE/DX = 0.0 ! ! A42 A(10,8,11) 107.3224 -DE/DX = 0.0 ! ! A43 A(5,12,13) 110.4836 -DE/DX = 0.0 ! ! A44 A(5,12,14) 113.1393 -DE/DX = 0.0 ! ! A45 A(5,12,15) 110.5862 -DE/DX = 0.0 ! ! A46 A(13,12,14) 107.3388 -DE/DX = 0.0 ! ! A47 A(13,12,15) 107.5651 -DE/DX = 0.0 ! ! A48 A(14,12,15) 107.4999 -DE/DX = 0.0 ! ! A49 A(5,16,17) 112.2561 -DE/DX = 0.0 ! ! A50 A(5,16,18) 110.4027 -DE/DX = 0.0 ! ! A51 A(5,16,19) 111.2209 -DE/DX = 0.0 ! ! A52 A(17,16,18) 107.3474 -DE/DX = 0.0 ! ! A53 A(17,16,19) 107.9014 -DE/DX = 0.0 ! ! A54 A(18,16,19) 107.5079 -DE/DX = 0.0 ! ! A55 A(3,23,24) 112.2575 -DE/DX = 0.0 ! ! A56 A(3,23,25) 110.7445 -DE/DX = 0.0 ! ! A57 A(3,23,26) 110.973 -DE/DX = 0.0 ! ! A58 A(24,23,25) 107.4238 -DE/DX = 0.0 ! ! A59 A(24,23,26) 107.7617 -DE/DX = 0.0 ! ! A60 A(25,23,26) 107.474 -DE/DX = 0.0 ! ! A61 A(2,28,29) 112.3007 -DE/DX = 0.0 ! ! A62 A(2,28,30) 110.75 -DE/DX = 0.0 ! ! A63 A(2,28,31) 110.9394 -DE/DX = 0.0 ! ! A64 A(29,28,30) 107.4429 -DE/DX = 0.0 ! ! A65 A(29,28,31) 107.7424 -DE/DX = 0.0 ! ! A66 A(30,28,31) 107.4577 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.266 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 61.9133 -DE/DX = 0.0 ! ! D3 D(6,1,2,28) 179.3095 -DE/DX = 0.0 ! ! D4 D(32,1,2,3) 67.5592 -DE/DX = 0.0 ! ! D5 D(32,1,2,27) -175.2615 -DE/DX = 0.0 ! ! D6 D(32,1,2,28) -57.8653 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) -177.7743 -DE/DX = 0.0 ! ! D8 D(33,1,2,27) -60.5949 -DE/DX = 0.0 ! ! D9 D(33,1,2,28) 56.8012 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.8027 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.1658 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -73.2002 -DE/DX = 0.0 ! ! D13 D(32,1,6,5) -67.2515 -DE/DX = 0.0 ! ! D14 D(32,1,6,7) 49.1116 -DE/DX = 0.0 ! ! D15 D(32,1,6,8) 164.7456 -DE/DX = 0.0 ! ! D16 D(33,1,6,5) 177.4469 -DE/DX = 0.0 ! ! D17 D(33,1,6,7) -66.1899 -DE/DX = 0.0 ! ! D18 D(33,1,6,8) 49.4441 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.4648 -DE/DX = 0.0 ! ! D20 D(1,2,3,22) -65.6321 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) 176.0158 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) -65.3538 -DE/DX = 0.0 ! ! D23 D(27,2,3,22) 176.5493 -DE/DX = 0.0 ! ! D24 D(27,2,3,23) 58.1972 -DE/DX = 0.0 ! ! D25 D(28,2,3,4) 176.1402 -DE/DX = 0.0 ! ! D26 D(28,2,3,22) 58.0433 -DE/DX = 0.0 ! ! D27 D(28,2,3,23) -60.3088 -DE/DX = 0.0 ! ! D28 D(1,2,28,29) -173.7411 -DE/DX = 0.0 ! ! D29 D(1,2,28,30) -53.6186 -DE/DX = 0.0 ! ! D30 D(1,2,28,31) 65.6214 -DE/DX = 0.0 ! ! D31 D(3,2,28,29) 62.4024 -DE/DX = 0.0 ! ! D32 D(3,2,28,30) -177.4751 -DE/DX = 0.0 ! ! D33 D(3,2,28,31) -58.2351 -DE/DX = 0.0 ! ! D34 D(27,2,28,29) -55.9095 -DE/DX = 0.0 ! ! D35 D(27,2,28,30) 64.213 -DE/DX = 0.0 ! ! D36 D(27,2,28,31) -176.547 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.1351 -DE/DX = 0.0 ! ! D38 D(2,3,4,20) 68.2252 -DE/DX = 0.0 ! ! D39 D(2,3,4,21) -177.2547 -DE/DX = 0.0 ! ! D40 D(22,3,4,5) 63.2725 -DE/DX = 0.0 ! ! D41 D(22,3,4,20) -174.3672 -DE/DX = 0.0 ! ! D42 D(22,3,4,21) -59.8471 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) -179.5293 -DE/DX = 0.0 ! ! D44 D(23,3,4,20) -57.169 -DE/DX = 0.0 ! ! D45 D(23,3,4,21) 57.3511 -DE/DX = 0.0 ! ! D46 D(2,3,23,24) 62.8872 -DE/DX = 0.0 ! ! D47 D(2,3,23,25) -177.0477 -DE/DX = 0.0 ! ! D48 D(2,3,23,26) -57.7691 -DE/DX = 0.0 ! ! D49 D(4,3,23,24) -173.1683 -DE/DX = 0.0 ! ! D50 D(4,3,23,25) -53.1031 -DE/DX = 0.0 ! ! D51 D(4,3,23,26) 66.1755 -DE/DX = 0.0 ! ! D52 D(22,3,23,24) -55.3707 -DE/DX = 0.0 ! ! D53 D(22,3,23,25) 64.6945 -DE/DX = 0.0 ! ! D54 D(22,3,23,26) -176.0269 -DE/DX = 0.0 ! ! D55 D(3,4,5,6) 52.9614 -DE/DX = 0.0 ! ! D56 D(3,4,5,12) -67.9389 -DE/DX = 0.0 ! ! D57 D(3,4,5,16) 175.0141 -DE/DX = 0.0 ! ! D58 D(20,4,5,6) -68.9872 -DE/DX = 0.0 ! ! D59 D(20,4,5,12) 170.1125 -DE/DX = 0.0 ! ! D60 D(20,4,5,16) 53.0655 -DE/DX = 0.0 ! ! D61 D(21,4,5,6) 176.2604 -DE/DX = 0.0 ! ! D62 D(21,4,5,12) 55.3601 -DE/DX = 0.0 ! ! D63 D(21,4,5,16) -61.6869 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -50.953 -DE/DX = 0.0 ! ! D65 D(4,5,6,7) -167.4943 -DE/DX = 0.0 ! ! D66 D(4,5,6,8) 75.1324 -DE/DX = 0.0 ! ! D67 D(12,5,6,1) 70.3085 -DE/DX = 0.0 ! ! D68 D(12,5,6,7) -46.2329 -DE/DX = 0.0 ! ! D69 D(12,5,6,8) -163.6062 -DE/DX = 0.0 ! ! D70 D(16,5,6,1) -171.4643 -DE/DX = 0.0 ! ! D71 D(16,5,6,7) 71.9944 -DE/DX = 0.0 ! ! D72 D(16,5,6,8) -45.3789 -DE/DX = 0.0 ! ! D73 D(4,5,12,13) -58.2708 -DE/DX = 0.0 ! ! D74 D(4,5,12,14) 62.1008 -DE/DX = 0.0 ! ! D75 D(4,5,12,15) -177.2467 -DE/DX = 0.0 ! ! D76 D(6,5,12,13) -179.1938 -DE/DX = 0.0 ! ! D77 D(6,5,12,14) -58.8221 -DE/DX = 0.0 ! ! D78 D(6,5,12,15) 61.8303 -DE/DX = 0.0 ! ! D79 D(16,5,12,13) 59.8963 -DE/DX = 0.0 ! ! D80 D(16,5,12,14) -179.732 -DE/DX = 0.0 ! ! D81 D(16,5,12,15) -59.0796 -DE/DX = 0.0 ! ! D82 D(4,5,16,17) -54.6572 -DE/DX = 0.0 ! ! D83 D(4,5,16,18) 65.0748 -DE/DX = 0.0 ! ! D84 D(4,5,16,19) -175.667 -DE/DX = 0.0 ! ! D85 D(6,5,16,17) 66.3882 -DE/DX = 0.0 ! ! D86 D(6,5,16,18) -173.8798 -DE/DX = 0.0 ! ! D87 D(6,5,16,19) -54.6216 -DE/DX = 0.0 ! ! D88 D(12,5,16,17) -173.7804 -DE/DX = 0.0 ! ! D89 D(12,5,16,18) -54.0484 -DE/DX = 0.0 ! ! D90 D(12,5,16,19) 65.2098 -DE/DX = 0.0 ! ! D91 D(1,6,8,9) 69.1716 -DE/DX = 0.0 ! ! D92 D(1,6,8,10) -169.5644 -DE/DX = 0.0 ! ! D93 D(1,6,8,11) -50.4689 -DE/DX = 0.0 ! ! D94 D(5,6,8,9) -56.993 -DE/DX = 0.0 ! ! D95 D(5,6,8,10) 64.271 -DE/DX = 0.0 ! ! D96 D(5,6,8,11) -176.6335 -DE/DX = 0.0 ! ! D97 D(7,6,8,9) -174.6776 -DE/DX = 0.0 ! ! D98 D(7,6,8,10) -53.4135 -DE/DX = 0.0 ! ! D99 D(7,6,8,11) 65.682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003705 0.003058 0.003075 2 6 0 -0.002384 -0.013969 1.544792 3 6 0 1.445926 0.003813 2.088517 4 6 0 2.242561 1.169150 1.467486 5 6 0 2.255102 1.221239 -0.080062 6 6 0 0.788432 1.178709 -0.621152 7 1 0 0.852090 0.989009 -1.703675 8 6 0 0.014047 2.501397 -0.457050 9 1 0 -0.030286 2.839650 0.584172 10 1 0 0.459075 3.308546 -1.046988 11 1 0 -1.018959 2.375599 -0.802774 12 6 0 3.054743 0.027274 -0.649667 13 1 0 4.082804 0.036138 -0.266833 14 1 0 2.619743 -0.942895 -0.393133 15 1 0 3.108399 0.085806 -1.743974 16 6 0 2.982003 2.504963 -0.528130 17 1 0 2.548540 3.404930 -0.079838 18 1 0 4.038193 2.469026 -0.233644 19 1 0 2.947132 2.621118 -1.619131 20 1 0 1.826699 2.112173 1.852753 21 1 0 3.279833 1.131932 1.830276 22 1 0 1.921160 -0.943046 1.787197 23 6 0 1.511817 0.086313 3.621175 24 1 0 1.061006 -0.787185 4.103240 25 1 0 2.552212 0.149320 3.962446 26 1 0 0.989290 0.979186 3.989576 27 1 0 -0.496712 0.904678 1.899509 28 6 0 -0.821559 -1.209231 2.053969 29 1 0 -0.942819 -1.196481 3.141967 30 1 0 -1.825009 -1.209381 1.611322 31 1 0 -0.341236 -2.158733 1.781832 32 1 0 0.418980 -0.950484 -0.351475 33 1 0 -1.032158 0.030390 -0.362761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541823 0.000000 3 C 2.535561 1.547111 0.000000 4 C 2.918346 2.538804 1.542179 0.000000 5 C 2.561185 3.043376 2.615269 1.548475 0.000000 6 C 1.545190 2.595994 3.025721 2.544993 1.563876 7 H 2.145892 3.505515 3.962824 3.467293 2.158354 8 C 2.540378 3.214765 3.842931 3.231872 2.608305 9 H 2.895701 3.011098 3.533302 2.955782 2.878100 10 H 3.498035 4.239031 4.661173 3.752388 2.918477 11 H 2.706323 3.500647 4.478905 4.152964 3.546031 12 C 3.120175 3.763426 3.175925 2.538869 1.545777 13 H 4.088153 4.469145 3.535795 2.770933 2.186285 14 H 2.809887 3.390281 2.903910 2.839877 2.216857 15 H 3.563447 4.528014 4.178341 3.498111 2.187676 16 C 3.925808 4.421379 3.932191 2.512698 1.541784 17 H 4.249211 4.564593 4.181521 2.736155 2.203318 18 H 4.734356 5.065013 4.264922 2.794247 2.181736 19 H 4.260230 5.064953 4.780227 3.483079 2.192556 20 H 3.345591 2.821500 2.155402 1.100303 2.170960 21 H 3.917402 3.488200 2.168538 1.099516 2.169664 22 H 2.784751 2.149876 1.101446 2.160297 2.877899 23 C 3.920712 2.571814 1.536291 2.518909 3.942042 24 H 4.307403 2.876511 2.198397 3.488627 4.791623 25 H 4.710934 3.521033 2.180975 2.713072 4.192750 26 H 4.220947 2.818996 2.184924 2.822714 4.268820 27 H 2.158657 1.101861 2.149680 2.785715 3.404614 28 C 2.521284 1.535891 2.571801 3.922944 4.463980 29 H 3.491052 2.198573 2.873424 4.306593 5.143301 30 H 2.720416 2.180688 3.521160 4.714151 5.041429 31 H 2.820692 2.184267 2.822164 4.224882 4.651004 32 H 1.098818 2.156487 2.814047 3.335702 2.856814 33 H 1.098906 2.168217 3.485738 3.920505 3.507723 6 7 8 9 10 6 C 0.000000 7 H 1.100862 0.000000 8 C 1.541462 2.131598 0.000000 9 H 2.209486 3.072085 1.095685 0.000000 10 H 2.196820 2.442530 1.094334 1.766359 0.000000 11 H 2.175360 2.497014 1.096563 1.765344 1.764827 12 C 2.542200 2.624413 3.924821 4.353070 4.202630 13 H 3.504839 3.661965 4.761142 5.049891 4.944564 14 H 2.811921 2.928203 4.319362 4.720745 4.813602 15 H 2.799538 2.430705 4.131134 4.780718 4.229747 16 C 2.565026 2.866453 2.968809 3.228485 2.698170 17 H 2.889128 3.369194 2.717042 2.722277 2.304459 18 H 3.517958 3.808240 4.030473 4.166378 3.765157 19 H 2.781456 2.657091 3.157175 3.710434 2.643924 20 H 2.840696 3.854808 2.961822 2.363664 3.422017 21 H 3.495535 4.289892 4.215763 3.927590 4.579626 22 H 3.403684 4.130610 4.531878 4.423144 5.314728 23 C 4.440040 5.440968 4.970701 4.379764 5.769125 24 H 5.124345 6.076082 5.719016 5.169979 6.607737 25 H 5.017961 5.974983 5.613065 5.031888 6.281430 26 H 4.619411 5.694913 4.800074 4.012186 5.574408 27 H 2.842608 3.848288 2.892017 2.385746 3.920964 28 C 3.930725 4.664038 4.557655 4.379481 5.627279 29 H 4.774916 5.610554 5.248126 4.864709 6.309353 30 H 4.185330 4.794683 4.629273 4.546506 5.717982 31 H 4.264857 4.845727 5.182243 5.149264 6.207566 32 H 2.177770 2.403677 3.477154 3.929680 4.315632 33 H 2.167937 2.503476 2.685016 3.129277 3.665822 11 12 13 14 15 11 H 0.000000 12 C 4.704585 0.000000 13 H 5.638111 1.097065 0.000000 14 H 4.941696 1.093738 1.764937 0.000000 15 H 4.812909 1.097184 1.770277 1.766857 0.000000 16 C 4.012463 2.481735 2.715721 3.469465 2.710457 17 H 3.782751 3.462587 3.706439 4.359680 3.754914 18 H 5.089934 2.665033 2.433523 3.698465 2.970749 19 H 4.056673 2.771186 3.130589 3.783180 2.543502 20 H 3.901152 3.480948 3.727275 3.873805 4.322657 21 H 5.192232 2.724161 2.498678 3.111941 3.728141 22 H 5.134750 2.857418 3.138557 2.289510 3.864873 23 C 5.587217 4.541388 4.661448 4.289690 5.597670 24 H 6.196647 5.218089 5.376491 4.761436 6.256504 25 H 6.357429 4.641015 4.499146 4.490942 5.733813 26 H 5.380488 5.166702 5.345669 5.055780 6.177568 27 H 3.120687 4.458808 5.139977 4.287427 5.190602 28 C 4.588132 4.885111 5.566852 4.231053 5.616589 29 H 5.322269 5.643985 6.196463 5.025245 6.475265 30 H 4.396551 5.518457 6.323056 4.883101 6.105247 31 H 5.263048 4.714180 5.346645 3.869901 5.419341 32 H 3.651598 2.827043 3.795285 2.201170 3.200925 33 H 2.386167 4.096960 5.115864 3.779496 4.365207 16 17 18 19 20 16 C 0.000000 17 H 1.094896 0.000000 18 H 1.097065 1.765967 0.000000 19 H 1.097721 1.772755 1.770062 0.000000 20 H 2.675372 2.434580 3.061226 3.683528 0.000000 21 H 2.745177 3.057751 2.573460 3.771840 1.752991 22 H 4.286595 4.773292 4.495315 5.035768 3.057382 23 C 5.022753 5.077944 5.188403 5.995514 2.707504 24 H 5.998171 6.106121 6.186688 6.922394 3.749301 25 H 5.089110 5.190285 5.019595 6.117168 2.971526 26 H 5.168033 4.987546 5.417658 6.163334 2.559478 27 H 4.533851 4.409380 5.250037 5.214122 2.618868 28 C 5.910124 6.099277 6.509988 6.508939 4.252703 29 H 6.524916 6.613819 7.045650 7.236978 4.503277 30 H 6.440572 6.578740 7.163220 6.919674 4.942265 31 H 6.174942 6.539952 6.682642 6.725095 4.790158 32 H 4.305857 4.855763 4.980525 4.555749 4.027426 33 H 4.718511 4.928383 5.627795 4.911730 4.173175 21 22 23 24 25 21 H 0.000000 22 H 2.480601 0.000000 23 C 2.725164 2.142573 0.000000 24 H 3.711141 2.475523 1.094813 0.000000 25 H 2.457866 2.514597 1.096749 1.766511 0.000000 26 H 3.151586 3.068197 1.098169 1.771476 1.769785 27 H 3.784010 3.045128 2.769123 3.185170 3.757953 28 C 4.727843 2.768489 3.095030 2.814549 4.107345 29 H 4.997283 3.178366 2.810772 2.259841 3.834007 30 H 5.620418 3.759741 4.105209 3.836273 5.151109 31 H 4.893155 2.568338 3.443432 3.039138 4.295839 32 H 4.157039 2.613526 4.248669 4.503704 4.936614 33 H 4.961459 3.780474 4.727228 4.999493 5.618654 26 27 28 29 30 26 H 0.000000 27 H 2.565566 0.000000 28 C 3.437283 2.144293 0.000000 29 H 3.030679 2.481448 1.094809 0.000000 30 H 4.285580 2.513299 1.096744 1.766720 0.000000 31 H 4.060907 3.069610 1.098328 1.771383 1.769725 32 H 4.784725 3.057294 2.718833 3.757546 2.992505 33 H 4.891759 2.483737 2.724261 3.714339 2.462245 31 32 33 31 H 0.000000 32 H 2.566865 0.000000 33 H 3.141483 1.751583 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382851 1.415408 0.638982 2 6 0 1.483171 0.610702 -0.081409 3 6 0 1.184929 -0.904923 0.005102 4 6 0 -0.246614 -1.203320 -0.484754 5 6 0 -1.372798 -0.399450 0.210428 6 6 0 -1.050935 1.129278 0.138981 7 1 0 -1.743270 1.634687 0.829726 8 6 0 -1.282787 1.761353 -1.247681 9 1 0 -0.708023 1.267926 -2.039325 10 1 0 -2.337554 1.729270 -1.537515 11 1 0 -0.979865 2.815156 -1.233956 12 6 0 -1.507778 -0.834345 1.687613 13 1 0 -1.719674 -1.908722 1.753677 14 1 0 -0.605861 -0.643203 2.276063 15 1 0 -2.336531 -0.302996 2.172020 16 6 0 -2.713161 -0.723978 -0.478923 17 1 0 -2.676653 -0.550000 -1.559291 18 1 0 -2.976532 -1.777930 -0.326043 19 1 0 -3.529283 -0.116503 -0.066721 20 1 0 -0.285799 -1.009274 -1.567102 21 1 0 -0.452295 -2.277096 -0.367984 22 1 0 1.257856 -1.193666 1.065523 23 6 0 2.192205 -1.761546 -0.777062 24 1 0 3.208984 -1.670943 -0.381377 25 1 0 1.916285 -2.822140 -0.733849 26 1 0 2.217466 -1.470256 -1.835593 27 1 0 1.471894 0.886373 -1.148168 28 6 0 2.862220 0.985605 0.481292 29 1 0 3.679795 0.518262 -0.077070 30 1 0 3.015802 2.070847 0.442442 31 1 0 2.954800 0.677101 1.531329 32 1 0 0.449617 1.205263 1.715449 33 1 0 0.591013 2.489137 0.532352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666440 0.8574053 0.7150486 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18822 -10.17976 -10.17908 -10.17885 -10.16988 Alpha occ. eigenvalues -- -10.16952 -10.16785 -10.16784 -10.16722 -10.16625 Alpha occ. eigenvalues -- -10.16610 -0.84019 -0.78728 -0.75988 -0.71954 Alpha occ. eigenvalues -- -0.68438 -0.67274 -0.65755 -0.61781 -0.58368 Alpha occ. eigenvalues -- -0.55397 -0.51148 -0.46282 -0.45083 -0.44003 Alpha occ. eigenvalues -- -0.43531 -0.42344 -0.41569 -0.40228 -0.38811 Alpha occ. eigenvalues -- -0.38751 -0.37854 -0.37345 -0.36177 -0.35826 Alpha occ. eigenvalues -- -0.35447 -0.34461 -0.33821 -0.32207 -0.31785 Alpha occ. eigenvalues -- -0.30991 -0.29389 -0.28196 -0.27894 Alpha virt. eigenvalues -- 0.07594 0.09495 0.10049 0.11650 0.13273 Alpha virt. eigenvalues -- 0.13783 0.14161 0.14803 0.15281 0.16384 Alpha virt. eigenvalues -- 0.16875 0.17070 0.17434 0.18093 0.18556 Alpha virt. eigenvalues -- 0.19611 0.19910 0.20860 0.21493 0.22214 Alpha virt. eigenvalues -- 0.22455 0.23373 0.24369 0.24662 0.24790 Alpha virt. eigenvalues -- 0.25136 0.26040 0.28397 0.29136 0.29688 Alpha virt. eigenvalues -- 0.30981 0.31076 0.31916 0.48783 0.50198 Alpha virt. eigenvalues -- 0.50991 0.51520 0.52697 0.53060 0.54964 Alpha virt. eigenvalues -- 0.58917 0.59470 0.60371 0.61151 0.62604 Alpha virt. eigenvalues -- 0.64051 0.66540 0.67154 0.68723 0.71416 Alpha virt. eigenvalues -- 0.71698 0.72533 0.73471 0.75982 0.76902 Alpha virt. eigenvalues -- 0.79567 0.81151 0.82223 0.83411 0.85850 Alpha virt. eigenvalues -- 0.86522 0.87870 0.87993 0.89261 0.89775 Alpha virt. eigenvalues -- 0.90611 0.90949 0.91488 0.91842 0.92329 Alpha virt. eigenvalues -- 0.93527 0.93764 0.94003 0.95034 0.95958 Alpha virt. eigenvalues -- 0.97201 0.97670 0.98176 0.98501 0.99949 Alpha virt. eigenvalues -- 1.00649 1.02450 1.04043 1.05160 1.05671 Alpha virt. eigenvalues -- 1.06481 1.11821 1.19375 1.22130 1.28620 Alpha virt. eigenvalues -- 1.33566 1.35659 1.36984 1.38850 1.47858 Alpha virt. eigenvalues -- 1.50622 1.57123 1.59202 1.60666 1.62320 Alpha virt. eigenvalues -- 1.64648 1.66445 1.70226 1.74841 1.77994 Alpha virt. eigenvalues -- 1.79615 1.82455 1.83934 1.86029 1.86986 Alpha virt. eigenvalues -- 1.88258 1.90304 1.91730 1.93196 1.94774 Alpha virt. eigenvalues -- 1.97601 2.00248 2.02109 2.02430 2.04429 Alpha virt. eigenvalues -- 2.05350 2.06977 2.08349 2.11098 2.13432 Alpha virt. eigenvalues -- 2.14567 2.16827 2.20750 2.21578 2.22820 Alpha virt. eigenvalues -- 2.24043 2.26674 2.27552 2.28475 2.30474 Alpha virt. eigenvalues -- 2.32535 2.34824 2.37241 2.40343 2.44793 Alpha virt. eigenvalues -- 2.46228 2.49786 2.52236 2.53701 2.54964 Alpha virt. eigenvalues -- 2.59333 2.63997 2.75332 2.77776 2.78330 Alpha virt. eigenvalues -- 2.79594 2.82852 2.86217 2.88033 4.13179 Alpha virt. eigenvalues -- 4.20135 4.24186 4.30285 4.32085 4.36559 Alpha virt. eigenvalues -- 4.38126 4.48139 4.64901 4.68429 4.76098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087111 0.381955 -0.041609 -0.015788 -0.035287 0.371532 2 C 0.381955 4.903108 0.396237 -0.038229 -0.015804 -0.030831 3 C -0.041609 0.396237 4.905839 0.378270 -0.024959 -0.012611 4 C -0.015788 -0.038229 0.378270 5.108533 0.384164 -0.048538 5 C -0.035287 -0.015804 -0.024959 0.384164 4.771517 0.392486 6 C 0.371532 -0.030831 -0.012611 -0.048538 0.392486 4.940133 7 H -0.039907 0.004857 0.000144 0.006423 -0.043108 0.363091 8 C -0.051092 -0.005574 -0.000793 -0.005696 -0.040968 0.369302 9 H -0.004510 0.002057 -0.000046 0.002640 -0.005744 -0.033311 10 H 0.004716 0.000083 -0.000005 0.000008 -0.005582 -0.027091 11 H -0.005166 -0.000390 0.000043 -0.000018 0.004534 -0.029550 12 C -0.004321 -0.001732 -0.004558 -0.058687 0.378998 -0.054273 13 H 0.000020 0.000046 -0.000207 -0.004905 -0.028369 0.005104 14 H 0.001509 0.000020 0.001389 -0.004861 -0.028206 -0.005277 15 H -0.000239 0.000036 0.000082 0.005453 -0.029778 -0.005468 16 C 0.004673 0.000377 0.004220 -0.055139 0.374359 -0.050585 17 H -0.000004 -0.000022 0.000045 -0.005552 -0.025555 -0.006829 18 H -0.000139 -0.000004 -0.000012 -0.004700 -0.027883 0.005245 19 H 0.000022 0.000002 -0.000142 0.005321 -0.028767 -0.004053 20 H -0.000064 -0.007507 -0.040185 0.359992 -0.035753 -0.005901 21 H 0.000034 0.005049 -0.033027 0.355752 -0.032743 0.005702 22 H -0.004736 -0.048665 0.369371 -0.046467 -0.005001 -0.000686 23 C 0.004684 -0.043496 0.366480 -0.045349 0.003775 0.000245 24 H -0.000003 -0.004617 -0.026551 0.004508 -0.000123 -0.000005 25 H -0.000150 0.004666 -0.029574 -0.004789 0.000063 -0.000003 26 H 0.000071 -0.006452 -0.033700 -0.005794 -0.000021 -0.000011 27 H -0.048119 0.370331 -0.048693 -0.004814 -0.000624 -0.004237 28 C -0.046569 0.368040 -0.043093 0.004500 0.000357 0.004155 29 H 0.004654 -0.026734 -0.004766 0.000003 -0.000007 -0.000143 30 H -0.004837 -0.029304 0.004654 -0.000146 -0.000005 0.000077 31 H -0.005701 -0.033826 -0.006442 0.000074 -0.000015 -0.000004 32 H 0.362906 -0.040222 -0.007435 -0.000425 -0.004670 -0.034505 33 H 0.358894 -0.034749 0.005216 0.000089 0.004733 -0.032386 7 8 9 10 11 12 1 C -0.039907 -0.051092 -0.004510 0.004716 -0.005166 -0.004321 2 C 0.004857 -0.005574 0.002057 0.000083 -0.000390 -0.001732 3 C 0.000144 -0.000793 -0.000046 -0.000005 0.000043 -0.004558 4 C 0.006423 -0.005696 0.002640 0.000008 -0.000018 -0.058687 5 C -0.043108 -0.040968 -0.005744 -0.005582 0.004534 0.378998 6 C 0.363091 0.369302 -0.033311 -0.027091 -0.029550 -0.054273 7 H 0.657707 -0.048332 0.005782 -0.004496 -0.002914 -0.008386 8 C -0.048332 5.134335 0.372071 0.370387 0.367666 0.004948 9 H 0.005782 0.372071 0.576122 -0.031727 -0.032184 0.000042 10 H -0.004496 0.370387 -0.031727 0.574194 -0.030799 0.000033 11 H -0.002914 0.367666 -0.032184 -0.030799 0.584360 -0.000131 12 C -0.008386 0.004948 0.000042 0.000033 -0.000131 5.179004 13 H 0.000039 -0.000152 0.000002 -0.000002 0.000002 0.363461 14 H -0.000209 0.000016 -0.000003 -0.000002 -0.000002 0.365913 15 H 0.005938 0.000031 0.000004 -0.000016 -0.000004 0.365387 16 C -0.004047 -0.007258 -0.001323 0.002842 0.000236 -0.064584 17 H -0.000115 0.002519 0.000695 0.000713 0.000004 0.005840 18 H -0.000150 0.000247 -0.000045 -0.000014 -0.000003 -0.006642 19 H 0.004177 -0.001359 0.000206 0.001238 -0.000052 -0.004194 20 H -0.000092 0.001289 0.003281 0.000080 -0.000074 0.006377 21 H -0.000180 0.000006 -0.000129 -0.000013 0.000004 -0.008178 22 H -0.000056 0.000025 -0.000002 0.000002 0.000002 0.002535 23 C 0.000008 -0.000011 0.000011 0.000000 -0.000001 0.000134 24 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000003 25 H 0.000000 0.000001 -0.000001 0.000000 0.000000 -0.000013 26 H 0.000000 -0.000016 -0.000011 0.000000 0.000000 0.000002 27 H -0.000029 0.003047 0.002365 -0.000076 0.000324 0.000033 28 C -0.000165 0.000096 -0.000095 0.000000 -0.000046 0.000003 29 H 0.000002 0.000003 0.000005 0.000000 0.000001 0.000000 30 H -0.000004 -0.000014 0.000000 0.000000 0.000003 0.000001 31 H -0.000003 0.000002 0.000000 0.000000 0.000000 -0.000025 32 H -0.005433 0.005820 -0.000070 -0.000172 0.000041 0.001056 33 H -0.002183 -0.007748 -0.000132 0.000014 0.006012 0.000068 13 14 15 16 17 18 1 C 0.000020 0.001509 -0.000239 0.004673 -0.000004 -0.000139 2 C 0.000046 0.000020 0.000036 0.000377 -0.000022 -0.000004 3 C -0.000207 0.001389 0.000082 0.004220 0.000045 -0.000012 4 C -0.004905 -0.004861 0.005453 -0.055139 -0.005552 -0.004700 5 C -0.028369 -0.028206 -0.029778 0.374359 -0.025555 -0.027883 6 C 0.005104 -0.005277 -0.005468 -0.050585 -0.006829 0.005245 7 H 0.000039 -0.000209 0.005938 -0.004047 -0.000115 -0.000150 8 C -0.000152 0.000016 0.000031 -0.007258 0.002519 0.000247 9 H 0.000002 -0.000003 0.000004 -0.001323 0.000695 -0.000045 10 H -0.000002 -0.000002 -0.000016 0.002842 0.000713 -0.000014 11 H 0.000002 -0.000002 -0.000004 0.000236 0.000004 -0.000003 12 C 0.363461 0.365913 0.365387 -0.064584 0.005840 -0.006642 13 H 0.586287 -0.030864 -0.030688 -0.005791 -0.000033 0.004991 14 H -0.030864 0.574027 -0.030968 0.005889 -0.000198 0.000012 15 H -0.030688 -0.030968 0.584722 -0.005450 -0.000015 -0.000155 16 C -0.005791 0.005889 -0.005450 5.175858 0.365522 0.363923 17 H -0.000033 -0.000198 -0.000015 0.365522 0.578237 -0.031305 18 H 0.004991 0.000012 -0.000155 0.363923 -0.031305 0.588372 19 H -0.000138 -0.000083 0.004190 0.362467 -0.031279 -0.031321 20 H -0.000034 -0.000053 -0.000179 -0.006759 0.005384 -0.000245 21 H 0.005073 -0.000099 -0.000026 -0.003979 -0.000246 0.004232 22 H 0.000271 0.003421 -0.000090 0.000012 0.000000 -0.000003 23 C -0.000036 -0.000099 0.000000 -0.000140 -0.000003 -0.000002 24 H 0.000000 0.000005 0.000000 0.000002 0.000000 0.000000 25 H 0.000003 0.000001 0.000000 -0.000004 0.000000 0.000001 26 H 0.000000 0.000001 0.000000 -0.000004 0.000000 0.000000 27 H 0.000002 0.000002 0.000002 -0.000046 -0.000007 0.000000 28 C -0.000001 -0.000014 -0.000001 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000009 0.000000 0.000000 0.000000 0.000000 32 H -0.000098 0.003829 0.000318 -0.000019 -0.000003 0.000000 33 H 0.000003 -0.000098 -0.000026 -0.000138 -0.000001 0.000003 19 20 21 22 23 24 1 C 0.000022 -0.000064 0.000034 -0.004736 0.004684 -0.000003 2 C 0.000002 -0.007507 0.005049 -0.048665 -0.043496 -0.004617 3 C -0.000142 -0.040185 -0.033027 0.369371 0.366480 -0.026551 4 C 0.005321 0.359992 0.355752 -0.046467 -0.045349 0.004508 5 C -0.028767 -0.035753 -0.032743 -0.005001 0.003775 -0.000123 6 C -0.004053 -0.005901 0.005702 -0.000686 0.000245 -0.000005 7 H 0.004177 -0.000092 -0.000180 -0.000056 0.000008 0.000000 8 C -0.001359 0.001289 0.000006 0.000025 -0.000011 0.000000 9 H 0.000206 0.003281 -0.000129 -0.000002 0.000011 -0.000001 10 H 0.001238 0.000080 -0.000013 0.000002 0.000000 0.000000 11 H -0.000052 -0.000074 0.000004 0.000002 -0.000001 0.000000 12 C -0.004194 0.006377 -0.008178 0.002535 0.000134 0.000003 13 H -0.000138 -0.000034 0.005073 0.000271 -0.000036 0.000000 14 H -0.000083 -0.000053 -0.000099 0.003421 -0.000099 0.000005 15 H 0.004190 -0.000179 -0.000026 -0.000090 0.000000 0.000000 16 C 0.362467 -0.006759 -0.003979 0.000012 -0.000140 0.000002 17 H -0.031279 0.005384 -0.000246 0.000000 -0.000003 0.000000 18 H -0.031321 -0.000245 0.004232 -0.000003 -0.000002 0.000000 19 H 0.588216 0.000037 -0.000100 0.000002 0.000002 0.000000 20 H 0.000037 0.625940 -0.038541 0.006480 -0.005099 -0.000006 21 H -0.000100 -0.038541 0.625037 -0.004903 -0.004653 -0.000050 22 H 0.000002 0.006480 -0.004903 0.649627 -0.046696 -0.003402 23 C 0.000002 -0.005099 -0.004653 -0.046696 5.127231 0.368314 24 H 0.000000 -0.000006 -0.000050 -0.003402 0.368314 0.575950 25 H 0.000000 -0.000274 0.005457 -0.002742 0.367674 -0.030678 26 H 0.000000 0.005412 -0.000322 0.005867 0.370613 -0.031977 27 H 0.000000 0.004254 -0.000071 0.007137 -0.006777 -0.000088 28 C 0.000000 0.000018 -0.000150 -0.006571 -0.004954 0.002049 29 H 0.000000 -0.000003 -0.000001 -0.000103 0.002123 0.002453 30 H 0.000000 0.000002 0.000003 -0.000052 0.000099 -0.000072 31 H 0.000000 0.000006 0.000000 0.006252 -0.000551 0.000466 32 H -0.000007 0.000078 -0.000035 0.003906 0.000012 -0.000003 33 H -0.000002 -0.000038 0.000017 -0.000071 -0.000146 -0.000001 25 26 27 28 29 30 1 C -0.000150 0.000071 -0.048119 -0.046569 0.004654 -0.004837 2 C 0.004666 -0.006452 0.370331 0.368040 -0.026734 -0.029304 3 C -0.029574 -0.033700 -0.048693 -0.043093 -0.004766 0.004654 4 C -0.004789 -0.005794 -0.004814 0.004500 0.000003 -0.000146 5 C 0.000063 -0.000021 -0.000624 0.000357 -0.000007 -0.000005 6 C -0.000003 -0.000011 -0.004237 0.004155 -0.000143 0.000077 7 H 0.000000 0.000000 -0.000029 -0.000165 0.000002 -0.000004 8 C 0.000001 -0.000016 0.003047 0.000096 0.000003 -0.000014 9 H -0.000001 -0.000011 0.002365 -0.000095 0.000005 0.000000 10 H 0.000000 0.000000 -0.000076 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000324 -0.000046 0.000001 0.000003 12 C -0.000013 0.000002 0.000033 0.000003 0.000000 0.000001 13 H 0.000003 0.000000 0.000002 -0.000001 0.000000 0.000000 14 H 0.000001 0.000001 0.000002 -0.000014 0.000000 -0.000001 15 H 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 16 C -0.000004 -0.000004 -0.000046 0.000002 0.000000 0.000000 17 H 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000274 0.005412 0.004254 0.000018 -0.000003 0.000002 21 H 0.005457 -0.000322 -0.000071 -0.000150 -0.000001 0.000003 22 H -0.002742 0.005867 0.007137 -0.006571 -0.000103 -0.000052 23 C 0.367674 0.370613 -0.006777 -0.004954 0.002123 0.000099 24 H -0.030678 -0.031977 -0.000088 0.002049 0.002453 -0.000072 25 H 0.583517 -0.031845 -0.000052 0.000102 -0.000076 0.000001 26 H -0.031845 0.585145 0.006288 -0.000508 0.000456 -0.000030 27 H -0.000052 0.006288 0.649643 -0.046390 -0.003353 -0.002812 28 C 0.000102 -0.000508 -0.046390 5.125389 0.368403 0.367723 29 H -0.000076 0.000456 -0.003353 0.368403 0.576127 -0.030735 30 H 0.000001 -0.000030 -0.002812 0.367723 -0.030735 0.583448 31 H -0.000030 0.000101 0.005876 0.370597 -0.032048 -0.031880 32 H 0.000002 0.000006 0.006469 -0.004925 -0.000027 -0.000259 33 H 0.000003 -0.000001 -0.004910 -0.004706 -0.000051 0.005425 31 32 33 1 C -0.005701 0.362906 0.358894 2 C -0.033826 -0.040222 -0.034749 3 C -0.006442 -0.007435 0.005216 4 C 0.000074 -0.000425 0.000089 5 C -0.000015 -0.004670 0.004733 6 C -0.000004 -0.034505 -0.032386 7 H -0.000003 -0.005433 -0.002183 8 C 0.000002 0.005820 -0.007748 9 H 0.000000 -0.000070 -0.000132 10 H 0.000000 -0.000172 0.000014 11 H 0.000000 0.000041 0.006012 12 C -0.000025 0.001056 0.000068 13 H 0.000000 -0.000098 0.000003 14 H -0.000009 0.003829 -0.000098 15 H 0.000000 0.000318 -0.000026 16 C 0.000000 -0.000019 -0.000138 17 H 0.000000 -0.000003 -0.000001 18 H 0.000000 0.000000 0.000003 19 H 0.000000 -0.000007 -0.000002 20 H 0.000006 0.000078 -0.000038 21 H 0.000000 -0.000035 0.000017 22 H 0.006252 0.003906 -0.000071 23 C -0.000551 0.000012 -0.000146 24 H 0.000466 -0.000003 -0.000001 25 H -0.000030 0.000002 0.000003 26 H 0.000101 0.000006 -0.000001 27 H 0.005876 0.006469 -0.004910 28 C 0.370597 -0.004925 -0.004706 29 H -0.032048 -0.000027 -0.000051 30 H -0.031880 -0.000259 0.005425 31 H 0.585607 0.005386 -0.000329 32 H 0.005386 0.619909 -0.037600 33 H -0.000329 -0.037600 0.621998 Mulliken charges: 1 1 C -0.274540 2 C -0.068704 3 C -0.073583 4 C -0.265834 5 C 0.103984 6 C -0.070771 7 H 0.111640 8 C -0.462796 9 H 0.144050 10 H 0.145685 11 H 0.138102 12 C -0.458112 13 H 0.136012 14 H 0.145010 15 H 0.136940 16 C -0.455116 17 H 0.142208 18 H 0.135596 19 H 0.135616 20 H 0.122177 21 H 0.121079 22 H 0.115336 23 C -0.453392 24 H 0.143827 25 H 0.138740 26 H 0.136730 27 H 0.115326 28 C -0.453248 29 H 0.143817 30 H 0.138715 31 H 0.136495 32 H 0.126170 33 H 0.122843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025527 2 C 0.046622 3 C 0.041753 4 C -0.022578 5 C 0.103984 6 C 0.040869 8 C -0.034960 12 C -0.040150 16 C -0.041696 23 C -0.034095 28 C -0.034221 Electronic spatial extent (au): = 1979.6128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0173 Y= 0.0364 Z= 0.0189 Tot= 0.0445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.9671 YY= -73.1702 ZZ= -73.4296 XY= -0.1268 XZ= -0.1475 YZ= -0.1834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4448 YY= 0.3521 ZZ= 0.0927 XY= -0.1268 XZ= -0.1475 YZ= -0.1834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9824 YYY= -0.0379 ZZZ= -1.0111 XYY= -0.8790 XXY= 1.1143 XXZ= 0.6993 XZZ= 1.0008 YZZ= 0.2268 YYZ= 1.0023 XYZ= -1.3194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.5399 YYYY= -773.4477 ZZZZ= -452.8660 XXXY= -10.7764 XXXZ= -6.2084 YYYX= 8.5307 YYYZ= -2.7643 ZZZX= 2.7995 ZZZY= 2.7467 XXYY= -387.7028 XXZZ= -329.8538 YYZZ= -214.2664 XXYZ= -2.5208 YYXZ= -0.9566 ZZXY= -1.2835 N-N= 7.033503917413D+02 E-N=-2.405277865831D+03 KE= 4.280585834347D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C11H22\BESSELMAN\23-Jun-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C11H22 pentamethylcy clohexane\\0,1\C,0.0037049268,0.003057978,0.0030752257\C,-0.0023838192 ,-0.0139692521,1.544792298\C,1.4459256593,0.0038131061,2.0885173075\C, 2.2425609005,1.1691495738,1.467485523\C,2.2551021223,1.2212390793,-0.0 800623383\C,0.7884316553,1.1787092839,-0.6211516976\H,0.8520904355,0.9 890086997,-1.7036754182\C,0.0140468812,2.5013973649,-0.4570501591\H,-0 .0302857202,2.8396500148,0.5841723875\H,0.4590751578,3.3085461126,-1.0 469884106\H,-1.0189588682,2.3755989216,-0.8027744596\C,3.0547426664,0. 0272739748,-0.6496671382\H,4.0828038441,0.0361378736,-0.2668325573\H,2 .6197432615,-0.9428954071,-0.3931328645\H,3.1083987947,0.0858062105,-1 .7439744713\C,2.9820028005,2.5049632417,-0.5281299694\H,2.5485398752,3 .4049299314,-0.0798375356\H,4.0381932273,2.4690255524,-0.233643868\H,2 .9471324243,2.6211184574,-1.6191312099\H,1.8266986971,2.1121732784,1.8 527527252\H,3.2798329531,1.1319323193,1.8302764094\H,1.9211604004,-0.9 430460553,1.7871971795\C,1.5118167288,0.086312826,3.621175461\H,1.0610 056796,-0.7871846968,4.1032398653\H,2.552212302,0.1493204639,3.9624456 99\H,0.9892896661,0.9791859791,3.9895758247\H,-0.4967120439,0.90467762 37,1.8995094629\C,-0.8215594771,-1.2092308054,2.0539693193\H,-0.942819 1885,-1.1964814421,3.141967357\H,-1.8250092455,-1.2093810523,1.6113219 152\H,-0.3412361314,-2.158733422,1.7818322861\H,0.4189804877,-0.950483 5634,-0.3514747604\H,-1.0321577334,0.0303897544,-0.3627613868\\Version =EM64L-G09RevD.01\State=1-A\HF=-432.4430449\RMSD=8.714e-09\RMSF=5.260e -06\Dipole=-0.0071515,-0.0019837,-0.0158618\Quadrupole=0.1306148,-0.12 89213,-0.0016936,-0.2752375,0.1698388,0.0967871\PG=C01 [X(C11H22)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 18 minutes 25.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:35:35 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" ----------------------------- C11H22 pentamethylcyclohexane ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0037049268,0.003057978,0.0030752257 C,0,-0.0023838192,-0.0139692521,1.544792298 C,0,1.4459256593,0.0038131061,2.0885173075 C,0,2.2425609005,1.1691495738,1.467485523 C,0,2.2551021223,1.2212390793,-0.0800623383 C,0,0.7884316553,1.1787092839,-0.6211516976 H,0,0.8520904355,0.9890086997,-1.7036754182 C,0,0.0140468812,2.5013973649,-0.4570501591 H,0,-0.0302857202,2.8396500148,0.5841723875 H,0,0.4590751578,3.3085461126,-1.0469884106 H,0,-1.0189588682,2.3755989216,-0.8027744596 C,0,3.0547426664,0.0272739748,-0.6496671382 H,0,4.0828038441,0.0361378736,-0.2668325573 H,0,2.6197432615,-0.9428954071,-0.3931328645 H,0,3.1083987947,0.0858062105,-1.7439744713 C,0,2.9820028005,2.5049632417,-0.5281299694 H,0,2.5485398752,3.4049299314,-0.0798375356 H,0,4.0381932273,2.4690255524,-0.233643868 H,0,2.9471324243,2.6211184574,-1.6191312099 H,0,1.8266986971,2.1121732784,1.8527527252 H,0,3.2798329531,1.1319323193,1.8302764094 H,0,1.9211604004,-0.9430460553,1.7871971795 C,0,1.5118167288,0.086312826,3.621175461 H,0,1.0610056796,-0.7871846968,4.1032398653 H,0,2.552212302,0.1493204639,3.962445699 H,0,0.9892896661,0.9791859791,3.9895758247 H,0,-0.4967120439,0.9046776237,1.8995094629 C,0,-0.8215594771,-1.2092308054,2.0539693193 H,0,-0.9428191885,-1.1964814421,3.141967357 H,0,-1.8250092455,-1.2093810523,1.6113219152 H,0,-0.3412361314,-2.158733422,1.7818322861 H,0,0.4189804877,-0.9504835634,-0.3514747604 H,0,-1.0321577334,0.0303897544,-0.3627613868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5452 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5471 calculate D2E/DX2 analytically ! ! R6 R(2,27) 1.1019 calculate D2E/DX2 analytically ! ! R7 R(2,28) 1.5359 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5422 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.1014 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.5363 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5485 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5639 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.5458 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.5418 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.1009 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.5415 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.0966 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(12,15) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R26 R(16,18) 1.0971 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.0977 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.0948 calculate D2E/DX2 analytically ! ! R29 R(23,25) 1.0967 calculate D2E/DX2 analytically ! ! R30 R(23,26) 1.0982 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.0948 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.0967 calculate D2E/DX2 analytically ! ! R33 R(28,31) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4791 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 108.3338 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 109.2347 calculate D2E/DX2 analytically ! ! A4 A(6,1,32) 109.7533 calculate D2E/DX2 analytically ! ! A5 A(6,1,33) 108.984 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 105.6888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3404 calculate D2E/DX2 analytically ! ! A8 A(1,2,27) 108.3287 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 110.0108 calculate D2E/DX2 analytically ! ! A10 A(3,2,27) 107.293 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 113.0621 calculate D2E/DX2 analytically ! ! A12 A(27,2,28) 107.6269 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.5323 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 107.3306 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 113.0405 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 108.4541 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 109.8167 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 107.4924 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 115.5983 calculate D2E/DX2 analytically ! ! A20 A(3,4,20) 108.143 calculate D2E/DX2 analytically ! ! A21 A(3,4,21) 109.2003 calculate D2E/DX2 analytically ! ! A22 A(5,4,20) 108.9151 calculate D2E/DX2 analytically ! ! A23 A(5,4,21) 108.8599 calculate D2E/DX2 analytically ! ! A24 A(20,4,21) 105.6663 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.7109 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 110.272 calculate D2E/DX2 analytically ! ! A27 A(4,5,16) 108.8002 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 109.673 calculate D2E/DX2 analytically ! ! A29 A(6,5,16) 111.3617 calculate D2E/DX2 analytically ! ! A30 A(12,5,16) 106.986 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 110.9285 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 107.1881 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.7766 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 106.8989 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 114.2661 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.3556 calculate D2E/DX2 analytically ! ! A37 A(6,8,9) 112.7302 calculate D2E/DX2 analytically ! ! A38 A(6,8,10) 111.7898 calculate D2E/DX2 analytically ! ! A39 A(6,8,11) 109.953 calculate D2E/DX2 analytically ! ! A40 A(9,8,10) 107.5204 calculate D2E/DX2 analytically ! ! A41 A(9,8,11) 107.272 calculate D2E/DX2 analytically ! ! A42 A(10,8,11) 107.3224 calculate D2E/DX2 analytically ! ! A43 A(5,12,13) 110.4836 calculate D2E/DX2 analytically ! ! A44 A(5,12,14) 113.1393 calculate D2E/DX2 analytically ! ! A45 A(5,12,15) 110.5862 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 107.3388 calculate D2E/DX2 analytically ! ! A47 A(13,12,15) 107.5651 calculate D2E/DX2 analytically ! ! A48 A(14,12,15) 107.4999 calculate D2E/DX2 analytically ! ! A49 A(5,16,17) 112.2561 calculate D2E/DX2 analytically ! ! A50 A(5,16,18) 110.4027 calculate D2E/DX2 analytically ! ! A51 A(5,16,19) 111.2209 calculate D2E/DX2 analytically ! ! A52 A(17,16,18) 107.3474 calculate D2E/DX2 analytically ! ! A53 A(17,16,19) 107.9014 calculate D2E/DX2 analytically ! ! A54 A(18,16,19) 107.5079 calculate D2E/DX2 analytically ! ! A55 A(3,23,24) 112.2575 calculate D2E/DX2 analytically ! ! A56 A(3,23,25) 110.7445 calculate D2E/DX2 analytically ! ! A57 A(3,23,26) 110.973 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 107.4238 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 107.7617 calculate D2E/DX2 analytically ! ! A60 A(25,23,26) 107.474 calculate D2E/DX2 analytically ! ! A61 A(2,28,29) 112.3007 calculate D2E/DX2 analytically ! ! A62 A(2,28,30) 110.75 calculate D2E/DX2 analytically ! ! A63 A(2,28,31) 110.9394 calculate D2E/DX2 analytically ! ! A64 A(29,28,30) 107.4429 calculate D2E/DX2 analytically ! ! A65 A(29,28,31) 107.7424 calculate D2E/DX2 analytically ! ! A66 A(30,28,31) 107.4577 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,27) 61.9133 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,28) 179.3095 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,3) 67.5592 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,27) -175.2615 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,28) -57.8653 calculate D2E/DX2 analytically ! ! D7 D(33,1,2,3) -177.7743 calculate D2E/DX2 analytically ! ! D8 D(33,1,2,27) -60.5949 calculate D2E/DX2 analytically ! ! D9 D(33,1,2,28) 56.8012 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.8027 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 171.1658 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -73.2002 calculate D2E/DX2 analytically ! ! D13 D(32,1,6,5) -67.2515 calculate D2E/DX2 analytically ! ! D14 D(32,1,6,7) 49.1116 calculate D2E/DX2 analytically ! ! D15 D(32,1,6,8) 164.7456 calculate D2E/DX2 analytically ! ! D16 D(33,1,6,5) 177.4469 calculate D2E/DX2 analytically ! ! D17 D(33,1,6,7) -66.1899 calculate D2E/DX2 analytically ! ! D18 D(33,1,6,8) 49.4441 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.4648 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,22) -65.6321 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,23) 176.0158 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,4) -65.3538 calculate D2E/DX2 analytically ! ! D23 D(27,2,3,22) 176.5493 calculate D2E/DX2 analytically ! ! D24 D(27,2,3,23) 58.1972 calculate D2E/DX2 analytically ! ! D25 D(28,2,3,4) 176.1402 calculate D2E/DX2 analytically ! ! D26 D(28,2,3,22) 58.0433 calculate D2E/DX2 analytically ! ! D27 D(28,2,3,23) -60.3088 calculate D2E/DX2 analytically ! ! D28 D(1,2,28,29) -173.7411 calculate D2E/DX2 analytically ! ! D29 D(1,2,28,30) -53.6186 calculate D2E/DX2 analytically ! ! D30 D(1,2,28,31) 65.6214 calculate D2E/DX2 analytically ! ! D31 D(3,2,28,29) 62.4024 calculate D2E/DX2 analytically ! ! D32 D(3,2,28,30) -177.4751 calculate D2E/DX2 analytically ! ! D33 D(3,2,28,31) -58.2351 calculate D2E/DX2 analytically ! ! D34 D(27,2,28,29) -55.9095 calculate D2E/DX2 analytically ! ! D35 D(27,2,28,30) 64.213 calculate D2E/DX2 analytically ! ! D36 D(27,2,28,31) -176.547 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -54.1351 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,20) 68.2252 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,21) -177.2547 calculate D2E/DX2 analytically ! ! D40 D(22,3,4,5) 63.2725 calculate D2E/DX2 analytically ! ! D41 D(22,3,4,20) -174.3672 calculate D2E/DX2 analytically ! ! D42 D(22,3,4,21) -59.8471 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,5) -179.5293 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,20) -57.169 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,21) 57.3511 calculate D2E/DX2 analytically ! ! D46 D(2,3,23,24) 62.8872 calculate D2E/DX2 analytically ! ! D47 D(2,3,23,25) -177.0477 calculate D2E/DX2 analytically ! ! D48 D(2,3,23,26) -57.7691 calculate D2E/DX2 analytically ! ! D49 D(4,3,23,24) -173.1683 calculate D2E/DX2 analytically ! ! D50 D(4,3,23,25) -53.1031 calculate D2E/DX2 analytically ! ! D51 D(4,3,23,26) 66.1755 calculate D2E/DX2 analytically ! ! D52 D(22,3,23,24) -55.3707 calculate D2E/DX2 analytically ! ! D53 D(22,3,23,25) 64.6945 calculate D2E/DX2 analytically ! ! D54 D(22,3,23,26) -176.0269 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,6) 52.9614 calculate D2E/DX2 analytically ! ! D56 D(3,4,5,12) -67.9389 calculate D2E/DX2 analytically ! ! D57 D(3,4,5,16) 175.0141 calculate D2E/DX2 analytically ! ! D58 D(20,4,5,6) -68.9872 calculate D2E/DX2 analytically ! ! D59 D(20,4,5,12) 170.1125 calculate D2E/DX2 analytically ! ! D60 D(20,4,5,16) 53.0655 calculate D2E/DX2 analytically ! ! D61 D(21,4,5,6) 176.2604 calculate D2E/DX2 analytically ! ! D62 D(21,4,5,12) 55.3601 calculate D2E/DX2 analytically ! ! D63 D(21,4,5,16) -61.6869 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) -50.953 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,7) -167.4943 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,8) 75.1324 calculate D2E/DX2 analytically ! ! D67 D(12,5,6,1) 70.3085 calculate D2E/DX2 analytically ! ! D68 D(12,5,6,7) -46.2329 calculate D2E/DX2 analytically ! ! D69 D(12,5,6,8) -163.6062 calculate D2E/DX2 analytically ! ! D70 D(16,5,6,1) -171.4643 calculate D2E/DX2 analytically ! ! D71 D(16,5,6,7) 71.9944 calculate D2E/DX2 analytically ! ! D72 D(16,5,6,8) -45.3789 calculate D2E/DX2 analytically ! ! D73 D(4,5,12,13) -58.2708 calculate D2E/DX2 analytically ! ! D74 D(4,5,12,14) 62.1008 calculate D2E/DX2 analytically ! ! D75 D(4,5,12,15) -177.2467 calculate D2E/DX2 analytically ! ! D76 D(6,5,12,13) -179.1938 calculate D2E/DX2 analytically ! ! D77 D(6,5,12,14) -58.8221 calculate D2E/DX2 analytically ! ! D78 D(6,5,12,15) 61.8303 calculate D2E/DX2 analytically ! ! D79 D(16,5,12,13) 59.8963 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,14) -179.732 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,15) -59.0796 calculate D2E/DX2 analytically ! ! D82 D(4,5,16,17) -54.6572 calculate D2E/DX2 analytically ! ! D83 D(4,5,16,18) 65.0748 calculate D2E/DX2 analytically ! ! D84 D(4,5,16,19) -175.667 calculate D2E/DX2 analytically ! ! D85 D(6,5,16,17) 66.3882 calculate D2E/DX2 analytically ! ! D86 D(6,5,16,18) -173.8798 calculate D2E/DX2 analytically ! ! D87 D(6,5,16,19) -54.6216 calculate D2E/DX2 analytically ! ! D88 D(12,5,16,17) -173.7804 calculate D2E/DX2 analytically ! ! D89 D(12,5,16,18) -54.0484 calculate D2E/DX2 analytically ! ! D90 D(12,5,16,19) 65.2098 calculate D2E/DX2 analytically ! ! D91 D(1,6,8,9) 69.1716 calculate D2E/DX2 analytically ! ! D92 D(1,6,8,10) -169.5644 calculate D2E/DX2 analytically ! ! D93 D(1,6,8,11) -50.4689 calculate D2E/DX2 analytically ! ! D94 D(5,6,8,9) -56.993 calculate D2E/DX2 analytically ! ! D95 D(5,6,8,10) 64.271 calculate D2E/DX2 analytically ! ! D96 D(5,6,8,11) -176.6335 calculate D2E/DX2 analytically ! ! D97 D(7,6,8,9) -174.6776 calculate D2E/DX2 analytically ! ! D98 D(7,6,8,10) -53.4135 calculate D2E/DX2 analytically ! ! D99 D(7,6,8,11) 65.682 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 0.003705 0.003058 0.003075 2 6 0 -0.002384 -0.013969 1.544792 3 6 0 1.445926 0.003813 2.088517 4 6 0 2.242561 1.169150 1.467486 5 6 0 2.255102 1.221239 -0.080062 6 6 0 0.788432 1.178709 -0.621152 7 1 0 0.852090 0.989009 -1.703675 8 6 0 0.014047 2.501397 -0.457050 9 1 0 -0.030286 2.839650 0.584172 10 1 0 0.459075 3.308546 -1.046988 11 1 0 -1.018959 2.375599 -0.802774 12 6 0 3.054743 0.027274 -0.649667 13 1 0 4.082804 0.036138 -0.266833 14 1 0 2.619743 -0.942895 -0.393133 15 1 0 3.108399 0.085806 -1.743974 16 6 0 2.982003 2.504963 -0.528130 17 1 0 2.548540 3.404930 -0.079838 18 1 0 4.038193 2.469026 -0.233644 19 1 0 2.947132 2.621118 -1.619131 20 1 0 1.826699 2.112173 1.852753 21 1 0 3.279833 1.131932 1.830276 22 1 0 1.921160 -0.943046 1.787197 23 6 0 1.511817 0.086313 3.621175 24 1 0 1.061006 -0.787185 4.103240 25 1 0 2.552212 0.149320 3.962446 26 1 0 0.989290 0.979186 3.989576 27 1 0 -0.496712 0.904678 1.899509 28 6 0 -0.821559 -1.209231 2.053969 29 1 0 -0.942819 -1.196481 3.141967 30 1 0 -1.825009 -1.209381 1.611322 31 1 0 -0.341236 -2.158733 1.781832 32 1 0 0.418980 -0.950484 -0.351475 33 1 0 -1.032158 0.030390 -0.362761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541823 0.000000 3 C 2.535561 1.547111 0.000000 4 C 2.918346 2.538804 1.542179 0.000000 5 C 2.561185 3.043376 2.615269 1.548475 0.000000 6 C 1.545190 2.595994 3.025721 2.544993 1.563876 7 H 2.145892 3.505515 3.962824 3.467293 2.158354 8 C 2.540378 3.214765 3.842931 3.231872 2.608305 9 H 2.895701 3.011098 3.533302 2.955782 2.878100 10 H 3.498035 4.239031 4.661173 3.752388 2.918477 11 H 2.706323 3.500647 4.478905 4.152964 3.546031 12 C 3.120175 3.763426 3.175925 2.538869 1.545777 13 H 4.088153 4.469145 3.535795 2.770933 2.186285 14 H 2.809887 3.390281 2.903910 2.839877 2.216857 15 H 3.563447 4.528014 4.178341 3.498111 2.187676 16 C 3.925808 4.421379 3.932191 2.512698 1.541784 17 H 4.249211 4.564593 4.181521 2.736155 2.203318 18 H 4.734356 5.065013 4.264922 2.794247 2.181736 19 H 4.260230 5.064953 4.780227 3.483079 2.192556 20 H 3.345591 2.821500 2.155402 1.100303 2.170960 21 H 3.917402 3.488200 2.168538 1.099516 2.169664 22 H 2.784751 2.149876 1.101446 2.160297 2.877899 23 C 3.920712 2.571814 1.536291 2.518909 3.942042 24 H 4.307403 2.876511 2.198397 3.488627 4.791623 25 H 4.710934 3.521033 2.180975 2.713072 4.192750 26 H 4.220947 2.818996 2.184924 2.822714 4.268820 27 H 2.158657 1.101861 2.149680 2.785715 3.404614 28 C 2.521284 1.535891 2.571801 3.922944 4.463980 29 H 3.491052 2.198573 2.873424 4.306593 5.143301 30 H 2.720416 2.180688 3.521160 4.714151 5.041429 31 H 2.820692 2.184267 2.822164 4.224882 4.651004 32 H 1.098818 2.156487 2.814047 3.335702 2.856814 33 H 1.098906 2.168217 3.485738 3.920505 3.507723 6 7 8 9 10 6 C 0.000000 7 H 1.100862 0.000000 8 C 1.541462 2.131598 0.000000 9 H 2.209486 3.072085 1.095685 0.000000 10 H 2.196820 2.442530 1.094334 1.766359 0.000000 11 H 2.175360 2.497014 1.096563 1.765344 1.764827 12 C 2.542200 2.624413 3.924821 4.353070 4.202630 13 H 3.504839 3.661965 4.761142 5.049891 4.944564 14 H 2.811921 2.928203 4.319362 4.720745 4.813602 15 H 2.799538 2.430705 4.131134 4.780718 4.229747 16 C 2.565026 2.866453 2.968809 3.228485 2.698170 17 H 2.889128 3.369194 2.717042 2.722277 2.304459 18 H 3.517958 3.808240 4.030473 4.166378 3.765157 19 H 2.781456 2.657091 3.157175 3.710434 2.643924 20 H 2.840696 3.854808 2.961822 2.363664 3.422017 21 H 3.495535 4.289892 4.215763 3.927590 4.579626 22 H 3.403684 4.130610 4.531878 4.423144 5.314728 23 C 4.440040 5.440968 4.970701 4.379764 5.769125 24 H 5.124345 6.076082 5.719016 5.169979 6.607737 25 H 5.017961 5.974983 5.613065 5.031888 6.281430 26 H 4.619411 5.694913 4.800074 4.012186 5.574408 27 H 2.842608 3.848288 2.892017 2.385746 3.920964 28 C 3.930725 4.664038 4.557655 4.379481 5.627279 29 H 4.774916 5.610554 5.248126 4.864709 6.309353 30 H 4.185330 4.794683 4.629273 4.546506 5.717982 31 H 4.264857 4.845727 5.182243 5.149264 6.207566 32 H 2.177770 2.403677 3.477154 3.929680 4.315632 33 H 2.167937 2.503476 2.685016 3.129277 3.665822 11 12 13 14 15 11 H 0.000000 12 C 4.704585 0.000000 13 H 5.638111 1.097065 0.000000 14 H 4.941696 1.093738 1.764937 0.000000 15 H 4.812909 1.097184 1.770277 1.766857 0.000000 16 C 4.012463 2.481735 2.715721 3.469465 2.710457 17 H 3.782751 3.462587 3.706439 4.359680 3.754914 18 H 5.089934 2.665033 2.433523 3.698465 2.970749 19 H 4.056673 2.771186 3.130589 3.783180 2.543502 20 H 3.901152 3.480948 3.727275 3.873805 4.322657 21 H 5.192232 2.724161 2.498678 3.111941 3.728141 22 H 5.134750 2.857418 3.138557 2.289510 3.864873 23 C 5.587217 4.541388 4.661448 4.289690 5.597670 24 H 6.196647 5.218089 5.376491 4.761436 6.256504 25 H 6.357429 4.641015 4.499146 4.490942 5.733813 26 H 5.380488 5.166702 5.345669 5.055780 6.177568 27 H 3.120687 4.458808 5.139977 4.287427 5.190602 28 C 4.588132 4.885111 5.566852 4.231053 5.616589 29 H 5.322269 5.643985 6.196463 5.025245 6.475265 30 H 4.396551 5.518457 6.323056 4.883101 6.105247 31 H 5.263048 4.714180 5.346645 3.869901 5.419341 32 H 3.651598 2.827043 3.795285 2.201170 3.200925 33 H 2.386167 4.096960 5.115864 3.779496 4.365207 16 17 18 19 20 16 C 0.000000 17 H 1.094896 0.000000 18 H 1.097065 1.765967 0.000000 19 H 1.097721 1.772755 1.770062 0.000000 20 H 2.675372 2.434580 3.061226 3.683528 0.000000 21 H 2.745177 3.057751 2.573460 3.771840 1.752991 22 H 4.286595 4.773292 4.495315 5.035768 3.057382 23 C 5.022753 5.077944 5.188403 5.995514 2.707504 24 H 5.998171 6.106121 6.186688 6.922394 3.749301 25 H 5.089110 5.190285 5.019595 6.117168 2.971526 26 H 5.168033 4.987546 5.417658 6.163334 2.559478 27 H 4.533851 4.409380 5.250037 5.214122 2.618868 28 C 5.910124 6.099277 6.509988 6.508939 4.252703 29 H 6.524916 6.613819 7.045650 7.236978 4.503277 30 H 6.440572 6.578740 7.163220 6.919674 4.942265 31 H 6.174942 6.539952 6.682642 6.725095 4.790158 32 H 4.305857 4.855763 4.980525 4.555749 4.027426 33 H 4.718511 4.928383 5.627795 4.911730 4.173175 21 22 23 24 25 21 H 0.000000 22 H 2.480601 0.000000 23 C 2.725164 2.142573 0.000000 24 H 3.711141 2.475523 1.094813 0.000000 25 H 2.457866 2.514597 1.096749 1.766511 0.000000 26 H 3.151586 3.068197 1.098169 1.771476 1.769785 27 H 3.784010 3.045128 2.769123 3.185170 3.757953 28 C 4.727843 2.768489 3.095030 2.814549 4.107345 29 H 4.997283 3.178366 2.810772 2.259841 3.834007 30 H 5.620418 3.759741 4.105209 3.836273 5.151109 31 H 4.893155 2.568338 3.443432 3.039138 4.295839 32 H 4.157039 2.613526 4.248669 4.503704 4.936614 33 H 4.961459 3.780474 4.727228 4.999493 5.618654 26 27 28 29 30 26 H 0.000000 27 H 2.565566 0.000000 28 C 3.437283 2.144293 0.000000 29 H 3.030679 2.481448 1.094809 0.000000 30 H 4.285580 2.513299 1.096744 1.766720 0.000000 31 H 4.060907 3.069610 1.098328 1.771383 1.769725 32 H 4.784725 3.057294 2.718833 3.757546 2.992505 33 H 4.891759 2.483737 2.724261 3.714339 2.462245 31 32 33 31 H 0.000000 32 H 2.566865 0.000000 33 H 3.141483 1.751583 0.000000 Stoichiometry C11H22 Framework group C1[X(C11H22)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382851 1.415408 0.638982 2 6 0 1.483171 0.610702 -0.081409 3 6 0 1.184929 -0.904923 0.005102 4 6 0 -0.246614 -1.203320 -0.484754 5 6 0 -1.372798 -0.399450 0.210428 6 6 0 -1.050935 1.129278 0.138981 7 1 0 -1.743270 1.634687 0.829726 8 6 0 -1.282787 1.761353 -1.247681 9 1 0 -0.708023 1.267926 -2.039325 10 1 0 -2.337554 1.729270 -1.537515 11 1 0 -0.979865 2.815156 -1.233956 12 6 0 -1.507778 -0.834345 1.687613 13 1 0 -1.719674 -1.908722 1.753677 14 1 0 -0.605861 -0.643203 2.276063 15 1 0 -2.336531 -0.302996 2.172020 16 6 0 -2.713161 -0.723978 -0.478923 17 1 0 -2.676653 -0.550000 -1.559291 18 1 0 -2.976532 -1.777930 -0.326043 19 1 0 -3.529283 -0.116503 -0.066721 20 1 0 -0.285799 -1.009274 -1.567102 21 1 0 -0.452295 -2.277096 -0.367984 22 1 0 1.257856 -1.193666 1.065523 23 6 0 2.192205 -1.761546 -0.777062 24 1 0 3.208984 -1.670943 -0.381377 25 1 0 1.916285 -2.822140 -0.733849 26 1 0 2.217466 -1.470256 -1.835593 27 1 0 1.471894 0.886373 -1.148168 28 6 0 2.862220 0.985605 0.481292 29 1 0 3.679795 0.518262 -0.077070 30 1 0 3.015802 2.070847 0.442442 31 1 0 2.954800 0.677101 1.531329 32 1 0 0.449617 1.205263 1.715449 33 1 0 0.591013 2.489137 0.532352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666440 0.8574053 0.7150486 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 396 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.3503917413 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 2.71D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/webmo-13362/385186/Gau-16248.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -432.443044916 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 209 NOA= 44 NOB= 44 NVA= 165 NVB= 165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 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=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.26D-15 1.00D-09 XBig12= 7.15D+01 1.93D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.26D-15 1.00D-09 XBig12= 3.91D+00 2.05D-01. 99 vectors produced by pass 2 Test12= 7.26D-15 1.00D-09 XBig12= 2.15D-02 1.91D-02. 99 vectors produced by pass 3 Test12= 7.26D-15 1.00D-09 XBig12= 3.18D-05 4.77D-04. 99 vectors produced by pass 4 Test12= 7.26D-15 1.00D-09 XBig12= 2.32D-08 1.83D-05. 35 vectors produced by pass 5 Test12= 7.26D-15 1.00D-09 XBig12= 1.46D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.00D-09 XBig12= 8.43D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 102 vectors. Isotropic polarizability for W= 0.000000 112.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18823 -10.17976 -10.17908 -10.17885 -10.16988 Alpha occ. eigenvalues -- -10.16952 -10.16785 -10.16784 -10.16722 -10.16625 Alpha occ. eigenvalues -- -10.16610 -0.84019 -0.78728 -0.75988 -0.71954 Alpha occ. eigenvalues -- -0.68438 -0.67274 -0.65755 -0.61781 -0.58368 Alpha occ. eigenvalues -- -0.55397 -0.51148 -0.46282 -0.45083 -0.44003 Alpha occ. eigenvalues -- -0.43531 -0.42344 -0.41569 -0.40228 -0.38811 Alpha occ. eigenvalues -- -0.38751 -0.37854 -0.37345 -0.36177 -0.35826 Alpha occ. eigenvalues -- -0.35447 -0.34461 -0.33821 -0.32207 -0.31785 Alpha occ. eigenvalues -- -0.30991 -0.29389 -0.28196 -0.27894 Alpha virt. eigenvalues -- 0.07594 0.09495 0.10049 0.11650 0.13273 Alpha virt. eigenvalues -- 0.13783 0.14161 0.14803 0.15281 0.16384 Alpha virt. eigenvalues -- 0.16875 0.17070 0.17434 0.18093 0.18556 Alpha virt. eigenvalues -- 0.19611 0.19910 0.20860 0.21493 0.22214 Alpha virt. eigenvalues -- 0.22455 0.23373 0.24369 0.24662 0.24790 Alpha virt. eigenvalues -- 0.25136 0.26040 0.28397 0.29136 0.29688 Alpha virt. eigenvalues -- 0.30981 0.31076 0.31916 0.48783 0.50198 Alpha virt. eigenvalues -- 0.50991 0.51520 0.52697 0.53060 0.54964 Alpha virt. eigenvalues -- 0.58917 0.59470 0.60371 0.61151 0.62604 Alpha virt. eigenvalues -- 0.64051 0.66540 0.67154 0.68723 0.71416 Alpha virt. eigenvalues -- 0.71698 0.72533 0.73471 0.75982 0.76902 Alpha virt. eigenvalues -- 0.79567 0.81151 0.82223 0.83411 0.85850 Alpha virt. eigenvalues -- 0.86522 0.87870 0.87993 0.89261 0.89775 Alpha virt. eigenvalues -- 0.90611 0.90949 0.91488 0.91842 0.92329 Alpha virt. eigenvalues -- 0.93527 0.93764 0.94003 0.95034 0.95958 Alpha virt. eigenvalues -- 0.97201 0.97670 0.98176 0.98501 0.99949 Alpha virt. eigenvalues -- 1.00649 1.02450 1.04043 1.05160 1.05671 Alpha virt. eigenvalues -- 1.06481 1.11821 1.19375 1.22130 1.28620 Alpha virt. eigenvalues -- 1.33566 1.35659 1.36984 1.38850 1.47858 Alpha virt. eigenvalues -- 1.50622 1.57123 1.59202 1.60666 1.62320 Alpha virt. eigenvalues -- 1.64648 1.66445 1.70226 1.74841 1.77994 Alpha virt. eigenvalues -- 1.79614 1.82454 1.83934 1.86029 1.86986 Alpha virt. eigenvalues -- 1.88258 1.90304 1.91730 1.93196 1.94774 Alpha virt. eigenvalues -- 1.97601 2.00248 2.02109 2.02430 2.04429 Alpha virt. eigenvalues -- 2.05350 2.06977 2.08349 2.11098 2.13432 Alpha virt. eigenvalues -- 2.14567 2.16827 2.20750 2.21578 2.22820 Alpha virt. eigenvalues -- 2.24043 2.26674 2.27552 2.28475 2.30474 Alpha virt. eigenvalues -- 2.32535 2.34824 2.37241 2.40343 2.44793 Alpha virt. eigenvalues -- 2.46228 2.49786 2.52236 2.53701 2.54964 Alpha virt. eigenvalues -- 2.59333 2.63997 2.75332 2.77776 2.78330 Alpha virt. eigenvalues -- 2.79594 2.82852 2.86217 2.88033 4.13179 Alpha virt. eigenvalues -- 4.20135 4.24186 4.30285 4.32085 4.36559 Alpha virt. eigenvalues -- 4.38126 4.48139 4.64901 4.68429 4.76097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087111 0.381955 -0.041609 -0.015788 -0.035287 0.371532 2 C 0.381955 4.903108 0.396237 -0.038229 -0.015804 -0.030831 3 C -0.041609 0.396237 4.905838 0.378270 -0.024959 -0.012611 4 C -0.015788 -0.038229 0.378270 5.108533 0.384164 -0.048538 5 C -0.035287 -0.015804 -0.024959 0.384164 4.771517 0.392486 6 C 0.371532 -0.030831 -0.012611 -0.048538 0.392486 4.940134 7 H -0.039907 0.004857 0.000144 0.006423 -0.043108 0.363091 8 C -0.051092 -0.005574 -0.000793 -0.005696 -0.040968 0.369302 9 H -0.004510 0.002057 -0.000046 0.002640 -0.005744 -0.033311 10 H 0.004716 0.000083 -0.000005 0.000008 -0.005582 -0.027091 11 H -0.005166 -0.000390 0.000043 -0.000018 0.004534 -0.029550 12 C -0.004321 -0.001732 -0.004558 -0.058687 0.378998 -0.054273 13 H 0.000020 0.000046 -0.000207 -0.004905 -0.028369 0.005104 14 H 0.001509 0.000020 0.001389 -0.004861 -0.028206 -0.005277 15 H -0.000239 0.000036 0.000082 0.005453 -0.029778 -0.005468 16 C 0.004673 0.000377 0.004220 -0.055139 0.374359 -0.050585 17 H -0.000004 -0.000022 0.000045 -0.005552 -0.025555 -0.006829 18 H -0.000139 -0.000004 -0.000012 -0.004700 -0.027883 0.005245 19 H 0.000022 0.000002 -0.000142 0.005321 -0.028767 -0.004053 20 H -0.000064 -0.007507 -0.040185 0.359992 -0.035753 -0.005901 21 H 0.000034 0.005049 -0.033027 0.355752 -0.032743 0.005702 22 H -0.004736 -0.048665 0.369371 -0.046468 -0.005001 -0.000686 23 C 0.004684 -0.043496 0.366480 -0.045349 0.003775 0.000245 24 H -0.000003 -0.004617 -0.026551 0.004508 -0.000123 -0.000005 25 H -0.000150 0.004666 -0.029574 -0.004789 0.000063 -0.000003 26 H 0.000071 -0.006452 -0.033700 -0.005794 -0.000021 -0.000011 27 H -0.048119 0.370331 -0.048693 -0.004814 -0.000624 -0.004237 28 C -0.046569 0.368040 -0.043093 0.004500 0.000357 0.004155 29 H 0.004654 -0.026734 -0.004766 0.000003 -0.000007 -0.000143 30 H -0.004837 -0.029304 0.004654 -0.000146 -0.000005 0.000077 31 H -0.005701 -0.033826 -0.006442 0.000074 -0.000015 -0.000004 32 H 0.362906 -0.040222 -0.007435 -0.000425 -0.004670 -0.034505 33 H 0.358894 -0.034749 0.005216 0.000089 0.004733 -0.032386 7 8 9 10 11 12 1 C -0.039907 -0.051092 -0.004510 0.004716 -0.005166 -0.004321 2 C 0.004857 -0.005574 0.002057 0.000083 -0.000390 -0.001732 3 C 0.000144 -0.000793 -0.000046 -0.000005 0.000043 -0.004558 4 C 0.006423 -0.005696 0.002640 0.000008 -0.000018 -0.058687 5 C -0.043108 -0.040968 -0.005744 -0.005582 0.004534 0.378998 6 C 0.363091 0.369302 -0.033311 -0.027091 -0.029550 -0.054273 7 H 0.657706 -0.048332 0.005782 -0.004496 -0.002914 -0.008386 8 C -0.048332 5.134335 0.372071 0.370387 0.367666 0.004948 9 H 0.005782 0.372071 0.576122 -0.031727 -0.032184 0.000042 10 H -0.004496 0.370387 -0.031727 0.574194 -0.030799 0.000033 11 H -0.002914 0.367666 -0.032184 -0.030799 0.584360 -0.000131 12 C -0.008386 0.004948 0.000042 0.000033 -0.000131 5.179004 13 H 0.000039 -0.000152 0.000002 -0.000002 0.000002 0.363461 14 H -0.000209 0.000016 -0.000003 -0.000002 -0.000002 0.365913 15 H 0.005938 0.000031 0.000004 -0.000016 -0.000004 0.365387 16 C -0.004047 -0.007258 -0.001323 0.002842 0.000236 -0.064584 17 H -0.000115 0.002519 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0.006012 0.000068 13 14 15 16 17 18 1 C 0.000020 0.001509 -0.000239 0.004673 -0.000004 -0.000139 2 C 0.000046 0.000020 0.000036 0.000377 -0.000022 -0.000004 3 C -0.000207 0.001389 0.000082 0.004220 0.000045 -0.000012 4 C -0.004905 -0.004861 0.005453 -0.055139 -0.005552 -0.004700 5 C -0.028369 -0.028206 -0.029778 0.374359 -0.025555 -0.027883 6 C 0.005104 -0.005277 -0.005468 -0.050585 -0.006829 0.005245 7 H 0.000039 -0.000209 0.005938 -0.004047 -0.000115 -0.000150 8 C -0.000152 0.000016 0.000031 -0.007258 0.002519 0.000247 9 H 0.000002 -0.000003 0.000004 -0.001323 0.000695 -0.000045 10 H -0.000002 -0.000002 -0.000016 0.002842 0.000713 -0.000014 11 H 0.000002 -0.000002 -0.000004 0.000236 0.000004 -0.000003 12 C 0.363461 0.365913 0.365387 -0.064584 0.005840 -0.006642 13 H 0.586287 -0.030864 -0.030688 -0.005791 -0.000033 0.004991 14 H -0.030864 0.574027 -0.030968 0.005889 -0.000198 0.000012 15 H -0.030688 -0.030968 0.584722 -0.005450 -0.000015 -0.000155 16 C -0.005791 0.005889 -0.005450 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0.000000 33 H 0.000003 -0.000098 -0.000026 -0.000138 -0.000001 0.000003 19 20 21 22 23 24 1 C 0.000022 -0.000064 0.000034 -0.004736 0.004684 -0.000003 2 C 0.000002 -0.007507 0.005049 -0.048665 -0.043496 -0.004617 3 C -0.000142 -0.040185 -0.033027 0.369371 0.366480 -0.026551 4 C 0.005321 0.359992 0.355752 -0.046468 -0.045349 0.004508 5 C -0.028767 -0.035753 -0.032743 -0.005001 0.003775 -0.000123 6 C -0.004053 -0.005901 0.005702 -0.000686 0.000245 -0.000005 7 H 0.004177 -0.000092 -0.000180 -0.000056 0.000008 0.000000 8 C -0.001359 0.001289 0.000006 0.000025 -0.000011 0.000000 9 H 0.000206 0.003281 -0.000129 -0.000002 0.000011 -0.000001 10 H 0.001238 0.000080 -0.000013 0.000002 0.000000 0.000000 11 H -0.000052 -0.000074 0.000004 0.000002 -0.000001 0.000000 12 C -0.004194 0.006377 -0.008178 0.002535 0.000134 0.000003 13 H -0.000138 -0.000034 0.005073 0.000271 -0.000036 0.000000 14 H -0.000083 -0.000053 -0.000099 0.003421 -0.000099 0.000005 15 H 0.004190 -0.000179 -0.000026 -0.000090 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-0.000001 15 H 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 16 C -0.000004 -0.000004 -0.000046 0.000002 0.000000 0.000000 17 H 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000274 0.005412 0.004254 0.000018 -0.000003 0.000002 21 H 0.005457 -0.000322 -0.000071 -0.000150 -0.000001 0.000003 22 H -0.002742 0.005867 0.007137 -0.006571 -0.000103 -0.000052 23 C 0.367674 0.370613 -0.006777 -0.004954 0.002123 0.000099 24 H -0.030678 -0.031977 -0.000088 0.002049 0.002453 -0.000072 25 H 0.583517 -0.031845 -0.000052 0.000102 -0.000076 0.000001 26 H -0.031845 0.585145 0.006288 -0.000508 0.000456 -0.000030 27 H -0.000052 0.006288 0.649643 -0.046390 -0.003353 -0.002812 28 C 0.000102 -0.000508 -0.046390 5.125390 0.368403 0.367723 29 H -0.000076 0.000456 -0.003353 0.368403 0.576127 -0.030735 30 H 0.000001 -0.000030 -0.002812 0.367723 -0.030735 0.583448 31 H -0.000030 0.000101 0.005876 0.370597 -0.032048 -0.031880 32 H 0.000002 0.000006 0.006469 -0.004925 -0.000027 -0.000259 33 H 0.000003 -0.000001 -0.004910 -0.004706 -0.000051 0.005425 31 32 33 1 C -0.005701 0.362906 0.358894 2 C -0.033826 -0.040222 -0.034749 3 C -0.006442 -0.007435 0.005216 4 C 0.000074 -0.000425 0.000089 5 C -0.000015 -0.004670 0.004733 6 C -0.000004 -0.034505 -0.032386 7 H -0.000003 -0.005433 -0.002183 8 C 0.000002 0.005820 -0.007748 9 H 0.000000 -0.000070 -0.000132 10 H 0.000000 -0.000172 0.000014 11 H 0.000000 0.000041 0.006012 12 C -0.000025 0.001056 0.000068 13 H 0.000000 -0.000098 0.000003 14 H -0.000009 0.003829 -0.000098 15 H 0.000000 0.000318 -0.000026 16 C 0.000000 -0.000019 -0.000138 17 H 0.000000 -0.000003 -0.000001 18 H 0.000000 0.000000 0.000003 19 H 0.000000 -0.000007 -0.000002 20 H 0.000006 0.000078 -0.000038 21 H 0.000000 -0.000035 0.000017 22 H 0.006252 0.003906 -0.000071 23 C -0.000551 0.000012 -0.000146 24 H 0.000466 -0.000003 -0.000001 25 H -0.000030 0.000002 0.000003 26 H 0.000101 0.000006 -0.000001 27 H 0.005876 0.006469 -0.004910 28 C 0.370597 -0.004925 -0.004706 29 H -0.032048 -0.000027 -0.000051 30 H -0.031880 -0.000259 0.005425 31 H 0.585607 0.005386 -0.000329 32 H 0.005386 0.619909 -0.037600 33 H -0.000329 -0.037600 0.621997 Mulliken charges: 1 1 C -0.274540 2 C -0.068704 3 C -0.073583 4 C -0.265834 5 C 0.103983 6 C -0.070772 7 H 0.111640 8 C -0.462797 9 H 0.144050 10 H 0.145685 11 H 0.138102 12 C -0.458112 13 H 0.136012 14 H 0.145011 15 H 0.136940 16 C -0.455117 17 H 0.142208 18 H 0.135597 19 H 0.135616 20 H 0.122177 21 H 0.121079 22 H 0.115336 23 C -0.453392 24 H 0.143827 25 H 0.138740 26 H 0.136730 27 H 0.115326 28 C -0.453248 29 H 0.143817 30 H 0.138715 31 H 0.136495 32 H 0.126170 33 H 0.122843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025527 2 C 0.046623 3 C 0.041753 4 C -0.022578 5 C 0.103983 6 C 0.040868 8 C -0.034960 12 C -0.040150 16 C -0.041696 23 C -0.034095 28 C -0.034221 APT charges: 1 1 C 0.084676 2 C 0.092688 3 C 0.097668 4 C 0.069765 5 C 0.097453 6 C 0.114581 7 H -0.086854 8 C 0.042730 9 H -0.012637 10 H -0.023403 11 H -0.030767 12 C 0.040397 13 H -0.031142 14 H -0.015288 15 H -0.028789 16 C 0.054588 17 H -0.022004 18 H -0.031058 19 H -0.036182 20 H -0.044392 21 H -0.059779 22 H -0.063975 23 C 0.070990 24 H -0.032328 25 H -0.031571 26 H -0.026274 27 H -0.063022 28 C 0.077344 29 H -0.031256 30 H -0.033026 31 H -0.026804 32 H -0.045509 33 H -0.066821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027654 2 C 0.029666 3 C 0.033693 4 C -0.034406 5 C 0.097453 6 C 0.027728 8 C -0.024077 12 C -0.034822 16 C -0.034655 23 C -0.019182 28 C -0.013742 Electronic spatial extent (au): = 1979.6128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0173 Y= 0.0364 Z= 0.0189 Tot= 0.0445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.9671 YY= -73.1702 ZZ= -73.4296 XY= -0.1268 XZ= -0.1475 YZ= -0.1834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4448 YY= 0.3521 ZZ= 0.0927 XY= -0.1268 XZ= -0.1475 YZ= -0.1834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9824 YYY= -0.0379 ZZZ= -1.0111 XYY= -0.8790 XXY= 1.1142 XXZ= 0.6993 XZZ= 1.0008 YZZ= 0.2268 YYZ= 1.0023 XYZ= -1.3194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.5396 YYYY= -773.4475 ZZZZ= -452.8659 XXXY= -10.7764 XXXZ= -6.2083 YYYX= 8.5307 YYYZ= -2.7643 ZZZX= 2.7995 ZZZY= 2.7467 XXYY= -387.7028 XXZZ= -329.8537 YYZZ= -214.2664 XXYZ= -2.5208 YYXZ= -0.9566 ZZXY= -1.2835 N-N= 7.033503917413D+02 E-N=-2.405277880828D+03 KE= 4.280585874424D+02 Exact polarizability: 123.409 0.767 112.898 0.001 -0.170 102.034 Approx polarizability: 155.848 0.377 157.766 -0.628 -1.000 155.630 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7286 -3.8591 -0.0007 -0.0005 0.0007 21.3636 Low frequencies --- 82.9748 129.6541 179.5109 Diagonal vibrational polarizability: 1.2887597 1.6077938 1.3129754 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 -- 82.9293 129.6387 179.4941 Red. masses -- 2.8333 2.4544 2.2862 Frc consts -- 0.0115 0.0243 0.0434 IR Inten -- 0.0022 0.0276 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.01 -0.05 0.10 -0.04 -0.02 0.07 2 6 -0.01 -0.01 -0.05 -0.03 0.02 0.02 -0.05 0.03 0.01 3 6 0.01 0.00 0.06 0.02 0.01 0.01 -0.05 0.02 -0.01 4 6 0.02 0.00 0.01 0.00 -0.06 0.12 -0.03 0.03 -0.10 5 6 0.00 -0.01 -0.02 -0.02 -0.01 0.04 -0.01 -0.01 -0.02 6 6 0.00 0.00 0.07 0.02 -0.02 0.02 0.00 -0.01 -0.01 7 1 0.03 -0.05 0.13 -0.03 0.02 -0.06 -0.06 0.01 -0.08 8 6 -0.05 0.10 0.13 0.16 -0.07 -0.03 0.14 -0.06 -0.06 9 1 -0.09 0.15 0.06 0.12 -0.21 0.02 0.14 -0.16 0.00 10 1 -0.07 0.13 0.17 0.17 0.06 -0.07 0.16 0.04 -0.13 11 1 -0.04 0.09 0.19 0.31 -0.12 -0.08 0.26 -0.09 -0.10 12 6 -0.09 -0.06 -0.05 -0.14 0.03 0.04 0.11 -0.09 -0.03 13 1 -0.04 -0.08 -0.09 -0.32 0.06 0.04 -0.01 -0.07 -0.10 14 1 -0.14 -0.04 0.02 -0.13 -0.12 0.06 0.19 -0.25 -0.12 15 1 -0.15 -0.12 -0.09 -0.07 0.17 0.01 0.22 -0.04 0.11 16 6 0.04 0.02 -0.11 0.02 0.01 -0.06 -0.09 0.07 0.09 17 1 0.10 0.06 -0.10 0.09 0.03 -0.05 -0.20 0.14 0.10 18 1 0.03 0.02 -0.17 -0.01 0.02 -0.09 -0.10 0.06 0.05 19 1 0.01 0.01 -0.14 0.00 0.02 -0.10 -0.02 0.06 0.23 20 1 0.06 0.00 0.01 -0.04 -0.19 0.10 -0.02 0.10 -0.08 21 1 0.01 0.00 0.00 0.03 -0.05 0.24 -0.03 0.02 -0.17 22 1 -0.04 0.08 0.08 0.13 -0.01 0.00 -0.14 0.04 -0.01 23 6 0.03 -0.08 0.18 -0.02 0.08 -0.12 0.03 0.01 0.12 24 1 0.01 -0.06 0.23 0.02 0.10 -0.22 -0.03 -0.01 0.27 25 1 0.01 -0.07 0.25 0.03 0.07 -0.16 0.00 0.01 0.08 26 1 0.10 -0.16 0.15 -0.14 0.14 -0.11 0.19 0.01 0.12 27 1 -0.13 -0.06 -0.06 -0.12 0.04 0.03 -0.10 0.05 0.02 28 6 0.04 0.06 -0.23 0.01 0.07 -0.10 -0.02 0.03 -0.07 29 1 -0.01 0.06 -0.30 -0.02 0.10 -0.17 -0.05 0.15 -0.21 30 1 0.00 0.07 -0.30 -0.04 0.07 -0.11 -0.09 0.05 0.05 31 1 0.18 0.12 -0.22 0.12 0.07 -0.11 0.10 -0.09 -0.12 32 1 0.08 -0.07 0.01 -0.03 -0.15 0.08 -0.06 -0.08 0.06 33 1 0.02 -0.02 0.06 -0.02 -0.04 0.21 -0.04 -0.01 0.14 4 5 6 A A A Frequencies -- 210.5097 214.0791 224.4201 Red. masses -- 1.1394 1.1276 1.1428 Frc consts -- 0.0297 0.0304 0.0339 IR Inten -- 0.0073 0.0023 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.00 0.02 0.01 0.02 0.00 2 6 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.01 0.01 3 6 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 4 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 7 1 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.01 0.02 0.01 8 6 -0.02 -0.01 0.00 0.07 0.03 0.00 0.00 -0.07 -0.01 9 1 -0.01 0.01 0.00 0.46 0.33 0.10 -0.18 -0.25 -0.03 10 1 -0.02 -0.04 0.00 0.16 -0.35 -0.26 -0.04 0.10 0.10 11 1 -0.06 0.00 -0.01 -0.34 0.14 0.18 0.20 -0.13 -0.15 12 6 -0.02 0.03 0.01 0.01 0.02 0.00 -0.02 -0.04 0.00 13 1 0.05 0.02 0.03 0.20 -0.02 0.03 0.40 -0.12 -0.02 14 1 -0.06 0.11 0.04 -0.06 0.20 0.05 -0.18 0.33 0.12 15 1 -0.08 -0.02 -0.04 -0.12 -0.12 -0.06 -0.30 -0.37 -0.12 16 6 0.01 -0.02 -0.01 -0.01 -0.03 0.02 -0.01 0.04 0.00 17 1 0.03 -0.06 -0.02 0.02 -0.21 -0.01 0.04 -0.07 -0.01 18 1 0.00 -0.01 0.03 -0.08 0.02 0.18 -0.11 0.08 0.10 19 1 0.00 0.00 -0.05 0.02 0.09 -0.10 0.03 0.15 -0.08 20 1 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.06 0.00 21 1 0.01 0.00 0.03 -0.01 -0.01 -0.02 -0.01 0.02 -0.04 22 1 0.00 0.04 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.01 23 6 0.02 0.03 0.01 -0.01 0.01 -0.01 0.00 0.03 -0.01 24 1 0.02 0.08 0.02 -0.02 -0.06 0.04 -0.03 -0.11 0.10 25 1 0.06 0.02 0.03 -0.05 0.02 -0.11 -0.09 0.04 -0.18 26 1 0.02 0.01 0.01 0.05 0.09 0.01 0.12 0.17 0.03 27 1 0.00 0.04 0.00 -0.04 -0.02 0.01 0.00 0.00 0.01 28 6 0.02 -0.08 -0.01 -0.01 0.00 -0.04 0.02 -0.01 -0.01 29 1 0.00 0.30 -0.36 -0.03 -0.03 -0.04 0.00 -0.08 0.02 30 1 -0.11 -0.04 0.51 0.00 0.00 -0.09 0.06 -0.02 -0.08 31 1 0.21 -0.59 -0.18 0.03 0.06 -0.02 0.01 0.06 0.01 32 1 0.01 0.03 0.00 -0.02 0.00 0.02 0.02 0.04 0.01 33 1 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.02 7 8 9 A A A Frequencies -- 226.3819 251.3079 283.2103 Red. masses -- 1.1655 1.4826 2.1836 Frc consts -- 0.0352 0.0552 0.1032 IR Inten -- 0.0188 0.0294 0.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 -0.04 0.03 0.08 0.00 2 6 -0.01 -0.02 0.01 0.01 -0.01 -0.02 0.05 0.08 0.01 3 6 0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.01 0.10 0.02 4 6 0.00 -0.02 0.01 0.01 -0.05 0.01 0.00 0.11 0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.04 6 6 -0.01 0.00 -0.01 0.02 -0.03 0.00 0.00 0.01 0.03 7 1 0.00 -0.01 0.00 0.03 -0.04 0.03 0.01 0.05 0.01 8 6 -0.04 0.02 0.00 -0.07 -0.04 0.01 -0.03 -0.12 -0.02 9 1 -0.06 0.02 -0.02 -0.02 0.02 0.00 0.13 -0.07 0.06 10 1 -0.05 0.03 0.04 -0.06 -0.15 0.02 0.00 -0.36 -0.09 11 1 -0.03 0.02 0.01 -0.17 -0.01 0.02 -0.24 -0.06 -0.08 12 6 0.00 0.04 0.01 -0.02 -0.04 -0.01 -0.04 -0.11 -0.01 13 1 -0.18 0.08 0.04 -0.24 0.00 -0.04 -0.28 -0.07 -0.13 14 1 0.06 -0.10 -0.04 0.04 -0.24 -0.04 0.03 -0.38 -0.03 15 1 0.11 0.19 0.04 0.10 0.11 0.05 0.10 0.01 0.10 16 6 0.01 -0.02 0.00 -0.04 0.14 0.01 0.03 -0.04 -0.04 17 1 -0.01 0.04 0.00 0.08 -0.19 -0.04 0.10 -0.09 -0.04 18 1 0.06 -0.04 -0.06 -0.38 0.27 0.30 0.07 -0.04 -0.01 19 1 -0.02 -0.09 0.04 0.12 0.51 -0.23 -0.02 -0.05 -0.12 20 1 0.00 -0.05 0.00 -0.01 -0.09 0.01 0.01 0.18 0.02 21 1 -0.01 -0.02 0.04 0.02 -0.05 0.06 0.04 0.09 -0.07 22 1 -0.01 -0.04 0.01 0.04 0.00 -0.01 -0.02 0.11 0.02 23 6 0.05 0.05 0.00 0.07 0.03 0.00 -0.13 -0.01 0.01 24 1 -0.05 -0.29 0.34 0.06 0.09 0.02 -0.11 -0.18 0.00 25 1 -0.17 0.09 -0.46 0.13 0.01 0.00 -0.29 0.03 -0.01 26 1 0.42 0.42 0.11 0.08 0.03 0.00 -0.09 0.00 0.01 27 1 -0.03 -0.04 0.01 0.03 -0.02 -0.02 0.07 0.09 0.01 28 6 0.01 -0.05 -0.03 -0.01 0.02 0.02 0.11 -0.05 -0.01 29 1 -0.03 -0.11 -0.03 0.03 0.04 0.05 0.03 -0.16 -0.04 30 1 0.06 -0.06 -0.07 -0.04 0.02 0.03 0.24 -0.07 -0.03 31 1 0.02 -0.02 -0.02 -0.04 0.02 0.03 0.10 -0.05 -0.01 32 1 -0.02 0.02 0.00 0.03 0.01 -0.03 0.04 0.12 0.01 33 1 0.01 0.00 -0.02 0.01 -0.01 -0.06 -0.02 0.09 -0.04 10 11 12 A A A Frequencies -- 300.3941 319.3595 322.3727 Red. masses -- 1.7860 1.8319 2.0151 Frc consts -- 0.0950 0.1101 0.1234 IR Inten -- 0.0349 0.0199 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.07 -0.02 0.04 0.04 -0.01 0.08 -0.06 2 6 -0.05 -0.02 0.08 -0.05 -0.01 0.05 -0.04 -0.03 0.03 3 6 -0.02 -0.04 0.05 -0.04 0.01 0.04 -0.01 -0.03 0.09 4 6 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.09 0.11 5 6 0.03 0.02 -0.02 0.00 0.00 -0.02 0.03 0.00 0.01 6 6 -0.02 0.02 0.00 -0.02 0.01 -0.01 0.00 0.02 -0.02 7 1 -0.06 -0.01 -0.02 -0.04 0.00 -0.02 -0.02 0.00 -0.03 8 6 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.02 -0.03 9 1 -0.16 -0.10 -0.04 -0.05 -0.02 -0.02 0.09 0.09 0.00 10 1 -0.05 0.14 0.09 -0.02 0.02 0.01 0.02 -0.05 -0.10 11 1 0.13 -0.03 -0.07 0.01 0.00 -0.04 -0.09 0.05 0.02 12 6 0.14 0.05 0.00 0.03 0.01 -0.01 0.09 -0.12 -0.02 13 1 0.08 0.06 0.04 0.03 0.01 0.00 0.22 -0.15 -0.14 14 1 0.22 0.00 -0.11 0.05 0.01 -0.05 0.11 -0.09 -0.06 15 1 0.23 0.11 0.08 0.05 0.02 0.01 0.06 -0.26 0.08 16 6 0.08 -0.03 -0.08 0.00 -0.02 -0.01 0.04 0.11 -0.05 17 1 0.28 -0.37 -0.13 0.01 -0.06 -0.02 0.02 0.40 0.00 18 1 -0.08 0.05 0.21 -0.01 -0.01 0.03 0.08 0.06 -0.33 19 1 0.09 0.20 -0.40 -0.01 0.00 -0.05 0.02 -0.02 0.12 20 1 0.07 0.08 0.00 0.02 0.01 -0.01 0.04 -0.25 0.08 21 1 -0.04 0.03 -0.08 -0.02 -0.01 -0.03 -0.02 -0.07 0.27 22 1 -0.01 -0.09 0.03 -0.05 -0.02 0.03 0.06 -0.04 0.09 23 6 -0.08 -0.05 -0.02 0.06 0.14 0.03 -0.06 0.03 -0.02 24 1 -0.06 -0.14 -0.07 0.09 0.46 -0.13 -0.03 -0.02 -0.09 25 1 -0.16 -0.03 -0.06 0.35 0.08 0.22 -0.07 0.02 -0.11 26 1 -0.12 -0.01 -0.01 -0.17 0.01 -0.01 -0.14 0.13 0.01 27 1 -0.11 -0.03 0.07 -0.08 -0.02 0.05 -0.04 -0.11 0.01 28 6 -0.03 0.03 -0.02 0.04 -0.17 -0.07 -0.04 0.00 -0.01 29 1 -0.06 0.10 -0.13 -0.09 -0.46 -0.01 -0.04 0.07 -0.07 30 1 -0.10 0.04 0.01 0.29 -0.21 -0.29 -0.09 0.00 0.05 31 1 0.10 -0.02 -0.05 0.02 0.01 -0.01 0.02 -0.07 -0.03 32 1 -0.10 0.00 0.07 -0.05 0.06 0.05 -0.01 0.25 -0.02 33 1 -0.01 -0.01 0.07 -0.01 0.03 0.02 0.01 0.06 -0.23 13 14 15 A A A Frequencies -- 342.5219 373.8983 392.0358 Red. masses -- 2.2070 2.3131 1.9266 Frc consts -- 0.1526 0.1905 0.1745 IR Inten -- 0.0369 0.0087 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.01 -0.02 -0.05 -0.05 0.12 2 6 0.05 -0.10 0.15 0.07 0.04 0.03 0.01 0.09 0.02 3 6 0.03 -0.10 0.10 0.02 0.05 0.06 0.04 0.07 -0.04 4 6 0.03 0.06 -0.04 0.02 -0.05 0.07 0.04 -0.06 0.02 5 6 -0.01 0.02 -0.03 -0.04 -0.03 -0.06 0.02 -0.01 -0.06 6 6 0.00 0.00 -0.04 0.00 -0.01 -0.09 -0.01 -0.03 -0.03 7 1 0.02 0.02 -0.04 0.01 -0.02 -0.06 -0.06 -0.08 -0.04 8 6 -0.09 -0.04 -0.05 0.02 0.16 -0.03 -0.09 -0.05 -0.02 9 1 -0.07 0.01 -0.07 -0.13 0.14 -0.13 -0.05 0.03 -0.04 10 1 -0.10 -0.17 0.00 -0.02 0.37 0.05 -0.09 -0.19 0.01 11 1 -0.22 0.00 -0.08 0.21 0.10 0.06 -0.24 0.00 -0.03 12 6 -0.05 0.03 -0.04 -0.01 -0.07 -0.08 0.06 0.07 -0.04 13 1 -0.07 0.03 -0.03 -0.02 -0.08 -0.16 0.17 0.06 0.05 14 1 -0.07 0.02 0.00 0.00 -0.13 -0.08 0.03 0.21 -0.05 15 1 -0.06 0.05 -0.07 -0.01 -0.11 -0.02 0.00 0.03 -0.08 16 6 -0.06 0.03 0.04 -0.11 -0.10 0.08 -0.02 0.08 -0.02 17 1 -0.21 0.18 0.06 -0.21 -0.34 0.04 -0.11 0.24 0.01 18 1 0.01 0.00 -0.06 -0.18 -0.05 0.36 -0.05 0.07 -0.15 19 1 -0.04 -0.06 0.23 -0.03 0.05 0.03 0.03 0.05 0.15 20 1 0.14 0.27 -0.01 0.05 -0.22 0.04 0.00 -0.27 -0.02 21 1 -0.05 0.05 -0.27 0.09 -0.05 0.23 0.10 -0.05 0.23 22 1 0.00 -0.23 0.07 0.07 0.06 0.06 0.07 0.10 -0.03 23 6 0.02 0.00 -0.04 -0.06 0.02 0.00 -0.02 -0.06 0.00 24 1 0.06 0.08 -0.16 -0.03 -0.08 -0.06 -0.01 -0.17 0.00 25 1 0.12 -0.03 -0.09 -0.14 0.04 -0.04 -0.16 -0.02 0.07 26 1 -0.14 0.08 -0.02 -0.10 0.06 0.01 0.02 -0.14 -0.02 27 1 0.01 -0.17 0.13 0.08 0.02 0.02 -0.02 0.20 0.05 28 6 0.10 0.08 -0.03 0.10 0.01 0.01 0.06 -0.02 0.00 29 1 0.07 0.21 -0.18 0.06 0.00 -0.03 -0.02 -0.14 -0.02 30 1 -0.09 0.10 -0.07 0.13 0.01 0.02 0.20 -0.04 -0.02 31 1 0.35 0.11 -0.04 0.14 -0.01 0.00 0.05 -0.02 0.00 32 1 -0.10 0.06 0.05 -0.05 -0.02 -0.02 -0.14 -0.27 0.08 33 1 0.06 -0.05 -0.05 -0.03 0.02 0.02 -0.08 -0.02 0.36 16 17 18 A A A Frequencies -- 426.1808 462.5227 472.8578 Red. masses -- 2.8425 2.3031 2.1769 Frc consts -- 0.3042 0.2903 0.2868 IR Inten -- 0.0829 0.1173 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.04 -0.05 0.16 0.02 0.09 0.04 0.08 2 6 0.06 0.01 0.02 -0.08 0.05 0.05 -0.02 -0.03 0.01 3 6 -0.09 0.03 0.02 0.02 0.00 -0.01 -0.04 -0.04 -0.04 4 6 -0.07 -0.07 -0.05 0.09 -0.06 -0.08 -0.06 -0.05 0.01 5 6 -0.06 -0.09 -0.08 0.12 -0.07 -0.06 0.02 0.12 -0.07 6 6 0.05 -0.12 0.06 0.01 -0.04 0.03 0.07 0.13 0.07 7 1 0.08 -0.15 0.11 -0.10 -0.16 0.01 0.08 0.12 0.08 8 6 0.05 -0.08 0.14 0.04 -0.01 0.06 -0.02 -0.06 0.03 9 1 0.04 -0.08 0.12 0.00 -0.05 0.05 -0.03 -0.17 0.09 10 1 0.05 -0.05 0.13 0.04 0.07 0.06 -0.04 -0.26 0.12 11 1 0.07 -0.09 0.15 0.12 -0.04 0.07 -0.15 -0.02 -0.23 12 6 0.07 0.10 -0.03 -0.08 0.03 -0.06 0.00 0.01 -0.15 13 1 0.11 0.11 0.24 -0.22 0.07 0.01 -0.01 0.00 -0.29 14 1 0.15 0.26 -0.20 -0.17 0.02 0.08 -0.02 -0.07 -0.10 15 1 0.14 0.20 -0.03 -0.11 0.18 -0.28 -0.02 -0.05 -0.10 16 6 -0.11 -0.02 -0.10 0.05 0.01 0.09 0.01 -0.06 0.03 17 1 -0.10 0.05 -0.09 -0.12 0.01 0.09 -0.13 -0.23 0.00 18 1 -0.12 -0.03 -0.17 -0.01 0.04 0.15 0.20 -0.08 0.22 19 1 -0.10 -0.04 -0.07 0.18 0.08 0.24 -0.06 -0.15 0.03 20 1 -0.05 -0.14 -0.07 0.11 -0.02 -0.07 -0.09 -0.36 -0.04 21 1 0.02 -0.08 0.01 0.11 -0.07 -0.11 -0.13 -0.01 0.32 22 1 -0.14 0.02 0.02 -0.01 -0.03 -0.01 -0.05 -0.05 -0.04 23 6 -0.09 0.08 0.04 -0.02 -0.06 -0.03 0.02 -0.01 0.00 24 1 -0.09 0.12 0.04 0.02 -0.17 -0.09 -0.01 0.07 0.05 25 1 -0.04 0.07 -0.01 -0.13 -0.03 0.02 0.08 -0.02 0.01 26 1 -0.10 0.12 0.05 -0.05 -0.11 -0.04 0.06 -0.03 -0.01 27 1 0.10 -0.02 0.01 -0.10 0.05 0.06 -0.05 0.01 0.02 28 6 0.08 0.06 0.02 -0.06 -0.02 -0.02 -0.04 0.03 0.01 29 1 0.11 0.12 0.03 -0.13 -0.09 -0.07 0.01 0.09 0.04 30 1 -0.01 0.08 0.00 0.03 -0.04 -0.02 -0.13 0.04 -0.01 31 1 0.11 0.10 0.03 -0.02 -0.04 -0.03 -0.05 0.06 0.02 32 1 0.20 0.25 0.00 0.01 0.42 0.07 0.09 0.01 0.07 33 1 -0.05 0.03 -0.26 -0.09 0.14 -0.28 0.18 0.02 0.09 19 20 21 A A A Frequencies -- 487.9530 519.2318 639.9975 Red. masses -- 2.6552 2.9525 2.8915 Frc consts -- 0.3725 0.4690 0.6978 IR Inten -- 0.2451 0.6339 0.5571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.01 -0.02 -0.06 -0.05 0.14 0.10 0.12 2 6 -0.02 -0.02 -0.08 -0.02 -0.02 -0.10 -0.06 0.05 0.01 3 6 -0.08 0.05 0.09 0.14 0.02 0.13 0.05 0.01 0.03 4 6 0.03 0.00 -0.03 0.13 0.12 0.09 0.04 -0.02 0.01 5 6 0.11 -0.03 -0.03 -0.05 0.05 -0.07 -0.05 -0.07 0.01 6 6 0.12 -0.06 -0.06 -0.08 0.02 0.09 0.19 0.02 -0.04 7 1 0.13 -0.08 -0.04 -0.03 0.03 0.13 0.16 0.07 -0.11 8 6 -0.02 -0.01 -0.02 0.04 -0.07 0.09 0.00 0.03 -0.07 9 1 -0.09 0.10 -0.14 0.12 -0.18 0.22 -0.16 0.14 -0.26 10 1 -0.06 -0.07 0.13 0.07 -0.08 -0.04 -0.08 -0.11 0.22 11 1 -0.12 0.02 0.03 0.08 -0.08 -0.01 -0.18 0.08 -0.12 12 6 -0.02 0.01 -0.03 0.03 0.05 -0.12 -0.01 -0.03 0.09 13 1 -0.09 0.03 -0.03 0.06 0.05 -0.09 0.05 -0.04 0.20 14 1 -0.10 -0.02 0.10 0.09 0.07 -0.22 0.04 0.04 0.00 15 1 -0.06 0.07 -0.17 0.08 0.05 -0.03 0.03 -0.02 0.14 16 6 0.10 0.02 0.07 -0.12 -0.01 -0.02 -0.16 -0.04 -0.08 17 1 0.01 0.03 0.07 -0.25 -0.03 -0.03 -0.14 -0.01 -0.08 18 1 0.09 0.03 0.08 -0.09 0.00 0.05 -0.18 -0.05 -0.13 19 1 0.16 0.04 0.15 -0.07 -0.01 0.07 -0.17 -0.05 -0.08 20 1 0.11 0.10 -0.01 0.31 0.17 0.09 0.10 0.20 0.04 21 1 0.05 -0.02 -0.14 0.08 0.12 -0.02 0.10 -0.06 -0.23 22 1 -0.12 0.12 0.12 0.25 0.11 0.15 0.11 0.02 0.03 23 6 -0.15 0.13 0.07 0.02 0.00 -0.01 0.04 -0.04 -0.02 24 1 -0.12 0.11 -0.02 0.09 -0.12 -0.16 0.07 -0.13 -0.07 25 1 -0.14 0.13 -0.04 -0.06 0.02 -0.08 -0.05 -0.01 0.00 26 1 -0.26 0.26 0.10 -0.11 0.09 0.01 0.01 -0.06 -0.03 27 1 -0.04 -0.08 -0.09 -0.03 -0.14 -0.13 -0.20 0.08 0.02 28 6 -0.08 -0.01 -0.01 -0.10 -0.06 -0.02 -0.13 -0.02 -0.03 29 1 0.01 0.05 0.08 -0.07 -0.09 0.04 -0.11 -0.04 0.02 30 1 -0.14 0.00 0.06 -0.01 -0.07 0.09 -0.08 -0.02 0.04 31 1 -0.20 -0.04 0.00 -0.25 -0.16 -0.04 -0.23 -0.07 -0.03 32 1 0.04 -0.38 -0.06 0.10 -0.10 -0.07 0.12 0.12 0.12 33 1 0.08 -0.09 0.26 -0.02 -0.06 -0.03 0.17 0.09 0.07 22 23 24 A A A Frequencies -- 726.3589 772.7799 835.8291 Red. masses -- 2.3926 2.2028 2.2482 Frc consts -- 0.7437 0.7751 0.9254 IR Inten -- 0.4015 0.1175 1.5736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 -0.03 0.10 0.02 0.08 0.02 0.13 2 6 0.03 0.01 -0.08 0.00 0.12 -0.10 0.03 -0.07 -0.05 3 6 -0.01 -0.06 0.06 -0.04 -0.11 0.09 -0.02 0.01 -0.06 4 6 0.06 -0.13 -0.11 -0.12 -0.05 0.06 -0.02 0.05 0.12 5 6 0.03 -0.07 -0.02 -0.01 0.01 0.02 -0.01 -0.11 0.02 6 6 -0.11 0.17 0.09 0.03 -0.06 -0.03 -0.08 -0.02 0.06 7 1 -0.12 0.06 0.15 -0.05 -0.08 -0.09 -0.17 -0.10 0.03 8 6 -0.03 0.05 -0.04 0.01 -0.03 0.02 -0.04 0.05 -0.11 9 1 0.11 -0.23 0.24 -0.03 0.08 -0.08 0.02 0.01 -0.04 10 1 0.03 -0.03 -0.26 -0.01 0.02 0.09 -0.01 0.10 -0.24 11 1 0.03 0.04 -0.33 0.00 -0.03 0.15 0.01 0.03 -0.11 12 6 0.00 -0.03 0.08 0.00 0.03 -0.08 0.00 0.01 -0.12 13 1 -0.06 -0.01 0.23 0.04 0.02 -0.13 0.01 0.02 0.08 14 1 -0.03 0.03 0.12 0.03 0.00 -0.11 0.04 0.12 -0.22 15 1 0.00 0.07 -0.03 0.01 -0.02 -0.01 0.04 0.10 -0.15 16 6 -0.03 -0.02 -0.02 0.04 0.01 0.02 0.05 -0.03 0.03 17 1 -0.03 0.03 -0.01 0.07 -0.01 0.02 0.06 0.11 0.05 18 1 -0.13 0.00 -0.07 0.10 0.00 0.03 -0.19 0.02 -0.07 19 1 0.03 0.04 0.01 -0.01 -0.03 -0.01 0.21 0.13 0.11 20 1 0.15 -0.10 -0.11 0.00 0.30 0.12 -0.06 0.23 0.16 21 1 0.05 -0.14 -0.16 -0.30 -0.05 -0.30 0.04 0.02 -0.07 22 1 -0.10 0.01 0.08 0.05 0.00 0.11 0.14 0.02 -0.06 23 6 -0.03 0.00 0.02 0.05 -0.07 -0.02 -0.03 0.02 -0.01 24 1 0.02 0.00 -0.10 0.06 0.04 -0.07 -0.13 0.14 0.20 25 1 0.01 -0.01 -0.11 0.24 -0.13 -0.21 0.05 0.00 0.07 26 1 -0.17 0.16 0.06 -0.03 0.12 0.03 0.17 -0.07 -0.03 27 1 0.07 -0.09 -0.11 -0.05 0.03 -0.12 -0.09 0.03 -0.02 28 6 0.06 0.02 0.01 0.06 0.04 0.00 0.02 -0.02 -0.02 29 1 0.13 0.05 0.09 0.09 -0.04 0.11 0.22 0.12 0.16 30 1 0.06 0.02 0.08 0.26 0.02 0.18 -0.17 0.01 0.01 31 1 -0.06 -0.02 0.01 -0.17 -0.11 -0.02 -0.14 0.05 0.02 32 1 0.05 -0.24 -0.05 -0.01 -0.14 -0.03 0.23 0.21 0.16 33 1 0.12 0.08 0.31 -0.19 0.15 0.27 0.11 -0.01 -0.11 25 26 27 A A A Frequencies -- 883.0880 904.2958 928.4432 Red. masses -- 1.6452 2.0473 1.7480 Frc consts -- 0.7559 0.9864 0.8878 IR Inten -- 0.9759 0.7324 0.2934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.12 -0.05 0.12 -0.01 0.08 0.03 -0.02 2 6 0.03 -0.03 -0.07 0.02 -0.05 -0.03 0.03 0.04 0.04 3 6 0.02 -0.01 0.02 -0.06 -0.05 -0.04 -0.03 0.02 0.06 4 6 0.03 0.05 -0.08 0.07 0.10 0.08 -0.07 0.13 -0.02 5 6 0.00 0.08 -0.03 0.10 0.00 -0.04 0.02 -0.05 -0.01 6 6 -0.04 -0.08 0.01 0.01 0.01 -0.06 -0.02 -0.04 0.01 7 1 -0.16 -0.06 -0.12 -0.11 -0.07 -0.12 0.03 -0.06 0.07 8 6 0.00 -0.01 -0.04 0.02 -0.04 0.07 -0.03 0.00 -0.03 9 1 -0.05 0.12 -0.16 -0.01 0.03 0.00 0.06 0.02 0.02 10 1 -0.02 0.07 0.01 0.00 -0.01 0.13 0.00 0.11 -0.18 11 1 -0.01 -0.01 0.14 0.02 -0.04 0.16 0.07 -0.03 0.07 12 6 0.00 0.00 0.07 0.03 -0.02 0.06 0.03 -0.04 -0.02 13 1 -0.03 0.00 -0.03 -0.06 -0.01 0.03 -0.08 0.00 0.19 14 1 -0.03 -0.06 0.13 -0.07 -0.06 0.23 -0.05 0.07 0.07 15 1 -0.02 -0.04 0.07 -0.03 0.02 -0.09 0.01 0.14 -0.24 16 6 -0.01 0.03 -0.01 -0.06 -0.03 -0.08 0.01 -0.03 0.00 17 1 -0.05 -0.07 -0.03 -0.30 -0.01 -0.08 0.05 0.07 0.02 18 1 0.13 0.00 0.07 -0.16 0.00 0.00 -0.15 0.00 -0.08 19 1 -0.09 -0.06 -0.04 0.09 0.05 0.11 0.11 0.08 0.03 20 1 0.02 -0.27 -0.13 0.08 -0.02 0.06 -0.20 -0.22 -0.07 21 1 0.00 0.09 0.26 0.04 0.12 0.18 -0.05 0.16 0.36 22 1 -0.15 0.05 0.05 0.01 -0.14 -0.07 -0.27 0.03 0.08 23 6 0.00 -0.02 0.02 -0.05 -0.01 -0.03 0.08 -0.07 -0.01 24 1 0.06 0.00 -0.12 -0.19 0.25 0.26 0.16 -0.07 -0.22 25 1 0.05 -0.04 -0.13 0.18 -0.07 0.01 0.13 -0.09 -0.20 26 1 -0.15 0.16 0.07 0.20 -0.04 -0.03 -0.13 0.12 0.04 27 1 -0.22 -0.03 -0.06 0.08 -0.12 -0.05 0.13 -0.04 0.02 28 6 0.05 0.00 -0.04 0.02 -0.03 -0.01 -0.08 0.00 0.00 29 1 0.27 0.06 0.24 0.16 0.11 0.07 -0.21 -0.06 -0.14 30 1 0.00 0.02 0.14 -0.17 0.00 -0.04 -0.01 -0.01 -0.06 31 1 -0.30 -0.06 -0.02 0.00 0.07 0.02 0.06 -0.02 -0.02 32 1 0.11 0.28 0.16 -0.18 -0.18 -0.06 0.10 -0.15 -0.06 33 1 -0.09 -0.03 -0.21 -0.02 0.15 0.30 0.07 0.05 0.17 28 29 30 A A A Frequencies -- 939.6213 957.0151 972.3134 Red. masses -- 1.6308 1.4987 1.7313 Frc consts -- 0.8483 0.8088 0.9643 IR Inten -- 0.0278 0.6488 2.4314 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.02 -0.02 -0.04 0.00 -0.11 0.02 0.00 2 6 0.05 -0.06 0.00 -0.02 0.01 0.00 0.00 -0.07 -0.03 3 6 0.04 0.04 0.00 0.00 -0.01 -0.01 0.02 0.05 0.01 4 6 0.00 -0.06 -0.04 0.01 0.00 0.00 -0.04 0.04 -0.02 5 6 -0.03 0.02 0.06 0.07 -0.01 0.09 -0.05 -0.07 0.02 6 6 -0.05 -0.03 -0.04 0.01 0.02 0.01 0.04 0.09 -0.03 7 1 -0.12 -0.03 -0.10 0.04 0.06 0.01 0.00 0.21 -0.15 8 6 -0.03 -0.06 0.02 0.01 0.01 0.00 0.08 0.00 0.06 9 1 0.05 0.10 -0.03 -0.02 0.00 -0.02 -0.13 0.01 -0.10 10 1 0.00 0.16 -0.10 0.00 -0.03 0.04 -0.01 -0.21 0.43 11 1 0.10 -0.09 0.31 -0.03 0.02 -0.05 -0.16 0.07 -0.11 12 6 0.00 0.04 -0.04 0.09 0.04 -0.05 -0.02 -0.03 -0.04 13 1 0.02 0.03 -0.21 -0.15 0.07 -0.30 0.02 -0.02 0.20 14 1 0.00 -0.05 -0.01 -0.16 -0.14 0.39 0.04 0.12 -0.18 15 1 -0.03 -0.06 0.02 -0.10 0.04 -0.39 0.05 0.08 -0.05 16 6 -0.03 0.02 0.04 -0.11 -0.05 0.03 0.04 -0.04 0.04 17 1 0.24 0.01 0.05 0.33 0.13 0.07 0.15 0.12 0.07 18 1 0.08 -0.02 -0.06 -0.26 -0.06 -0.30 -0.19 0.00 -0.11 19 1 -0.21 -0.07 -0.18 -0.20 0.01 -0.24 0.15 0.10 0.04 20 1 -0.03 0.01 -0.03 -0.03 0.01 0.01 -0.15 -0.07 -0.04 21 1 0.06 -0.07 -0.08 0.02 0.00 0.02 0.06 0.03 0.10 22 1 0.03 0.02 0.00 -0.03 -0.01 -0.01 -0.10 0.08 0.03 23 6 0.03 0.04 0.01 -0.01 0.00 0.01 0.05 0.00 0.01 24 1 0.09 -0.18 -0.10 -0.02 0.03 0.02 0.13 -0.14 -0.17 25 1 -0.22 0.10 0.10 0.02 -0.01 -0.01 -0.09 0.03 -0.03 26 1 -0.06 -0.06 -0.02 -0.01 0.03 0.01 -0.12 0.04 0.02 27 1 0.17 -0.11 -0.01 -0.10 0.02 0.00 -0.07 -0.12 -0.04 28 6 -0.03 -0.07 -0.01 0.02 0.03 0.00 0.05 -0.03 -0.02 29 1 0.12 0.16 0.02 0.00 -0.04 0.03 0.24 0.11 0.14 30 1 -0.38 -0.02 -0.14 0.13 0.01 0.07 -0.15 0.00 0.02 31 1 0.05 0.13 0.04 -0.05 -0.05 -0.01 -0.08 0.04 0.02 32 1 -0.04 -0.16 -0.03 -0.03 0.07 0.02 -0.22 0.04 0.01 33 1 0.09 0.13 0.29 -0.01 -0.05 -0.12 -0.08 0.01 0.00 31 32 33 A A A Frequencies -- 989.5061 994.4619 1022.3912 Red. masses -- 1.6872 1.2795 1.3987 Frc consts -- 0.9733 0.7455 0.8614 IR Inten -- 1.4892 1.9016 0.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.02 0.03 -0.06 0.01 -0.01 2 6 0.01 0.03 0.00 0.03 0.01 -0.04 0.01 -0.01 -0.02 3 6 -0.05 -0.04 -0.03 -0.03 0.03 -0.02 0.01 0.00 0.02 4 6 0.15 0.01 -0.03 0.00 -0.03 0.03 0.00 0.01 0.00 5 6 -0.09 -0.01 0.05 0.03 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 -0.01 0.02 0.03 -0.03 0.08 7 1 0.03 0.18 -0.07 -0.06 -0.07 0.01 0.00 -0.02 0.04 8 6 0.01 -0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.06 9 1 -0.03 0.09 -0.11 -0.05 -0.04 -0.01 -0.06 0.05 -0.13 10 1 -0.01 0.03 0.08 -0.01 -0.09 0.09 -0.01 -0.04 0.07 11 1 -0.02 -0.01 0.12 -0.06 0.05 -0.16 -0.06 0.05 -0.10 12 6 -0.05 0.02 -0.05 0.01 0.02 0.01 0.03 -0.08 -0.03 13 1 0.09 -0.01 0.00 0.00 0.02 -0.15 -0.11 -0.03 0.40 14 1 0.09 0.07 -0.28 -0.01 -0.08 0.09 -0.06 0.17 0.02 15 1 0.05 -0.04 0.18 -0.03 -0.06 0.04 0.04 0.23 -0.35 16 6 0.01 0.01 0.07 -0.01 0.00 -0.02 -0.03 0.08 0.02 17 1 0.27 0.06 0.09 -0.09 -0.02 -0.03 0.10 -0.16 -0.01 18 1 0.00 -0.01 -0.08 -0.01 0.00 0.02 0.37 -0.01 0.11 19 1 -0.10 -0.01 -0.12 0.01 0.00 0.03 -0.34 -0.19 -0.18 20 1 0.14 -0.14 -0.06 0.02 0.13 0.06 0.13 -0.04 -0.01 21 1 0.37 -0.01 0.11 -0.01 -0.04 -0.12 -0.03 0.02 0.04 22 1 -0.16 -0.05 -0.02 -0.06 0.36 0.07 0.12 -0.03 0.01 23 6 -0.06 -0.06 0.00 0.01 -0.06 0.03 -0.01 0.01 -0.02 24 1 -0.15 0.29 0.13 0.06 0.05 -0.13 -0.06 0.04 0.09 25 1 0.33 -0.17 -0.20 0.16 -0.10 -0.24 0.01 0.00 0.06 26 1 0.02 0.17 0.07 -0.16 0.22 0.09 0.11 -0.08 -0.04 27 1 0.07 0.06 0.01 0.26 0.27 0.02 0.12 -0.08 -0.04 28 6 -0.03 0.01 0.01 -0.02 -0.06 0.04 0.00 -0.02 0.01 29 1 -0.13 -0.05 -0.08 -0.02 0.11 -0.12 0.00 0.04 -0.04 30 1 0.07 0.00 -0.02 -0.31 -0.03 -0.24 -0.08 -0.01 -0.07 31 1 0.06 -0.02 -0.01 0.29 0.18 0.07 0.10 0.05 0.03 32 1 0.03 -0.03 -0.01 0.06 0.10 0.05 0.07 -0.04 -0.02 33 1 0.00 0.02 0.05 -0.12 -0.02 -0.11 -0.20 0.04 0.05 34 35 36 A A A Frequencies -- 1037.6250 1049.5718 1065.8787 Red. masses -- 1.4016 1.4135 2.6813 Frc consts -- 0.8891 0.9174 1.7948 IR Inten -- 0.7227 2.3973 0.8094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.03 -0.03 -0.01 -0.01 0.00 0.05 2 6 0.03 0.01 0.04 -0.05 0.00 0.02 0.22 0.05 0.03 3 6 -0.04 0.04 0.03 -0.03 0.05 -0.01 0.16 -0.09 -0.03 4 6 0.01 0.02 0.00 0.00 -0.02 0.03 -0.08 -0.01 -0.03 5 6 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.04 6 6 0.07 -0.06 -0.03 0.00 0.06 -0.08 -0.02 0.03 -0.09 7 1 0.23 -0.25 0.26 0.13 0.14 -0.01 -0.01 0.04 -0.08 8 6 -0.03 0.08 0.02 -0.05 -0.05 0.05 0.00 0.00 0.06 9 1 0.09 -0.26 0.31 0.12 0.00 0.15 0.02 -0.11 0.15 10 1 0.04 -0.10 -0.22 0.02 0.14 -0.20 0.01 -0.06 0.03 11 1 0.05 0.05 -0.37 0.14 -0.10 0.25 0.01 0.00 -0.05 12 6 -0.01 0.03 0.01 0.02 -0.06 -0.01 0.01 -0.04 0.02 13 1 0.04 0.01 -0.13 -0.06 -0.02 0.25 -0.06 -0.02 0.15 14 1 0.02 -0.06 -0.02 -0.04 0.09 0.03 -0.03 0.04 0.06 15 1 -0.02 -0.08 0.12 0.03 0.12 -0.19 -0.01 0.06 -0.12 16 6 0.00 0.02 0.03 -0.01 0.04 0.00 0.02 -0.01 0.03 17 1 0.14 -0.01 0.03 -0.01 -0.07 -0.02 0.15 0.05 0.05 18 1 0.08 -0.01 -0.03 0.15 0.00 0.07 -0.05 -0.01 -0.07 19 1 -0.10 -0.04 -0.08 -0.11 -0.07 -0.04 0.01 0.03 -0.04 20 1 -0.01 -0.02 -0.01 0.10 0.08 0.04 0.00 -0.06 -0.05 21 1 0.18 0.00 0.03 0.03 -0.04 -0.10 -0.30 0.03 -0.02 22 1 -0.09 -0.05 0.01 0.01 0.27 0.05 0.35 -0.07 -0.03 23 6 0.01 -0.03 -0.03 0.01 -0.05 0.00 -0.10 0.03 0.06 24 1 -0.01 0.03 0.03 0.01 0.05 -0.04 -0.15 0.21 0.15 25 1 0.08 -0.05 -0.03 0.13 -0.08 -0.13 0.09 -0.02 -0.01 26 1 0.08 -0.04 -0.03 -0.02 0.09 0.03 -0.04 0.16 0.10 27 1 -0.10 -0.06 0.03 -0.24 0.27 0.09 0.25 0.26 0.08 28 6 0.00 -0.03 -0.06 0.04 -0.01 -0.01 -0.13 -0.02 -0.08 29 1 0.20 0.08 0.14 0.16 0.06 0.10 -0.13 -0.07 -0.04 30 1 -0.16 -0.01 0.05 -0.08 0.01 0.03 -0.07 -0.03 -0.02 31 1 -0.23 0.00 -0.02 -0.07 0.04 0.02 -0.26 -0.09 -0.09 32 1 -0.21 0.00 0.00 -0.29 0.09 0.03 -0.22 0.18 0.10 33 1 -0.22 0.06 0.06 0.30 -0.10 -0.10 -0.07 0.00 -0.07 37 38 39 A A A Frequencies -- 1079.8822 1107.5472 1123.7026 Red. masses -- 1.9877 1.3825 2.1139 Frc consts -- 1.3657 0.9992 1.5727 IR Inten -- 0.8225 2.9591 0.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.05 -0.02 2 6 -0.02 0.01 -0.01 -0.01 0.07 0.00 0.16 0.02 0.09 3 6 -0.07 0.08 0.11 -0.02 -0.02 0.04 -0.08 0.09 0.06 4 6 -0.03 -0.01 -0.02 0.01 -0.01 -0.04 -0.01 -0.08 0.01 5 6 -0.07 0.01 -0.12 -0.02 0.05 0.00 0.01 -0.02 0.05 6 6 -0.08 0.01 -0.07 0.04 0.00 0.07 -0.06 0.06 0.06 7 1 -0.23 -0.07 -0.16 0.35 0.32 0.15 -0.03 0.26 -0.05 8 6 0.04 0.00 0.05 -0.03 -0.03 -0.05 0.03 -0.03 -0.03 9 1 -0.07 -0.07 0.02 0.05 0.13 -0.10 -0.06 0.13 -0.18 10 1 0.00 -0.14 0.21 -0.01 0.15 -0.14 -0.02 0.04 0.14 11 1 -0.09 0.04 -0.09 0.05 -0.05 0.20 -0.05 -0.01 0.14 12 6 0.02 0.00 0.06 0.00 0.00 0.00 0.04 0.02 -0.01 13 1 -0.06 0.01 -0.07 -0.01 0.00 0.02 -0.04 0.03 -0.12 14 1 -0.05 -0.09 0.20 0.00 0.01 0.00 -0.04 -0.05 0.14 15 1 -0.05 -0.05 -0.01 0.00 0.01 0.01 -0.03 0.00 -0.11 16 6 0.04 -0.01 0.07 0.02 -0.06 0.00 0.02 0.02 -0.06 17 1 0.28 0.10 0.09 0.00 0.12 0.03 -0.28 -0.10 -0.09 18 1 -0.05 -0.01 -0.12 -0.25 -0.01 -0.09 0.09 0.03 0.16 19 1 0.02 0.06 -0.07 0.19 0.12 0.07 0.06 -0.04 0.13 20 1 0.38 -0.10 -0.06 0.26 -0.11 -0.07 -0.12 0.12 0.05 21 1 -0.06 0.00 -0.02 -0.26 0.05 0.03 0.30 -0.15 -0.14 22 1 0.17 0.13 0.11 0.13 -0.01 0.04 -0.23 -0.06 0.03 23 6 0.02 -0.03 -0.10 0.00 0.01 -0.03 0.02 -0.03 -0.06 24 1 -0.08 0.03 0.15 -0.03 -0.02 0.06 -0.02 0.00 0.04 25 1 0.10 -0.04 0.09 -0.03 0.02 0.07 0.10 -0.05 0.00 26 1 0.32 -0.23 -0.15 0.09 -0.10 -0.05 0.17 -0.12 -0.08 27 1 0.03 -0.03 -0.02 -0.02 0.16 0.03 0.16 -0.15 0.04 28 6 0.00 -0.01 0.02 0.02 -0.06 -0.01 -0.06 0.00 -0.09 29 1 -0.03 0.02 -0.04 0.16 0.13 0.05 0.01 -0.06 0.07 30 1 -0.04 0.00 -0.05 -0.25 -0.02 -0.07 -0.03 0.00 0.09 31 1 0.09 0.04 0.03 0.00 0.11 0.04 -0.35 -0.12 -0.10 32 1 0.24 0.01 0.02 -0.03 0.02 0.00 -0.01 0.04 0.00 33 1 0.12 -0.04 -0.08 -0.32 0.04 -0.01 -0.11 -0.03 -0.04 40 41 42 A A A Frequencies -- 1168.0995 1181.6681 1210.9295 Red. masses -- 2.0414 2.0120 1.8660 Frc consts -- 1.6411 1.6553 1.6121 IR Inten -- 2.1496 1.0358 3.7916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.02 -0.06 -0.01 0.12 -0.03 -0.03 -0.03 2 6 -0.02 -0.10 -0.03 0.08 -0.08 -0.11 0.05 0.00 0.03 3 6 0.11 0.11 0.06 -0.10 0.00 0.00 -0.05 0.03 0.03 4 6 -0.10 0.00 -0.08 0.02 -0.01 0.04 0.00 -0.01 0.00 5 6 0.02 -0.04 0.00 0.00 0.04 -0.02 0.20 0.05 0.01 6 6 0.08 0.02 0.07 0.09 0.05 -0.06 0.00 0.02 0.04 7 1 0.06 -0.05 0.10 0.11 0.08 -0.07 -0.24 -0.30 0.02 8 6 -0.03 -0.02 -0.04 -0.07 -0.02 0.03 0.02 -0.01 -0.02 9 1 0.05 0.10 -0.06 0.14 -0.03 0.19 -0.03 0.04 -0.09 10 1 -0.01 0.12 -0.12 0.00 0.11 -0.23 -0.01 0.00 0.06 11 1 0.06 -0.05 0.12 0.15 -0.08 0.11 -0.02 0.00 0.03 12 6 -0.01 0.04 0.01 -0.01 -0.03 0.00 -0.10 -0.02 -0.01 13 1 0.05 0.02 -0.14 0.00 -0.02 0.12 0.18 -0.06 0.19 14 1 0.02 -0.07 -0.01 0.00 0.05 -0.03 0.10 0.10 -0.35 15 1 -0.03 -0.08 0.10 0.03 0.04 0.00 0.11 0.02 0.30 16 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.07 -0.03 0.03 17 1 -0.04 0.00 -0.01 0.06 0.05 0.03 0.14 0.04 0.04 18 1 -0.02 0.00 0.01 -0.07 -0.01 -0.06 -0.14 -0.04 -0.18 19 1 0.04 0.01 0.03 0.01 0.03 -0.03 -0.16 0.00 -0.18 20 1 -0.14 -0.08 -0.09 0.13 0.05 0.04 0.07 0.01 0.00 21 1 0.08 -0.03 0.01 0.09 -0.03 -0.04 -0.34 0.06 0.03 22 1 0.36 0.33 0.10 -0.20 0.06 0.02 -0.07 0.15 0.06 23 6 -0.07 -0.06 -0.03 0.05 0.04 -0.03 0.01 0.00 -0.03 24 1 -0.17 0.26 0.16 0.07 -0.15 -0.05 0.00 -0.03 0.02 25 1 0.29 -0.14 -0.08 -0.13 0.08 0.08 0.01 0.00 0.03 26 1 0.18 0.08 0.01 0.03 -0.15 -0.08 0.08 -0.08 -0.05 27 1 -0.04 -0.29 -0.08 0.28 -0.22 -0.15 0.09 0.11 0.06 28 6 0.00 0.03 0.03 -0.04 0.06 0.04 -0.01 0.01 -0.04 29 1 -0.11 -0.07 -0.05 -0.26 -0.13 -0.14 0.02 -0.03 0.04 30 1 0.15 0.00 0.00 0.24 0.01 -0.03 0.00 0.01 0.05 31 1 0.12 -0.05 0.00 0.14 -0.11 -0.03 -0.14 -0.04 -0.04 32 1 -0.19 0.01 0.02 -0.08 0.23 0.17 -0.13 0.00 -0.02 33 1 0.15 -0.01 0.03 -0.26 0.01 -0.11 0.24 -0.08 -0.04 43 44 45 A A A Frequencies -- 1225.2880 1257.8490 1264.7825 Red. masses -- 2.3789 1.7812 2.0363 Frc consts -- 2.1042 1.6604 1.9192 IR Inten -- 0.9595 3.6527 5.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.05 0.03 0.00 0.00 0.03 0.05 0.00 2 6 -0.03 0.10 -0.07 -0.04 -0.02 0.08 0.03 -0.08 0.00 3 6 0.05 -0.02 0.14 0.04 0.10 -0.06 -0.05 0.00 0.00 4 6 0.00 0.01 -0.09 0.01 -0.07 0.01 0.05 -0.02 -0.06 5 6 0.10 -0.03 0.17 0.03 0.15 0.02 -0.06 0.05 0.19 6 6 -0.01 0.02 -0.12 -0.02 -0.04 -0.06 -0.04 -0.12 -0.02 7 1 -0.05 0.15 -0.25 0.02 0.10 -0.11 0.05 0.05 -0.04 8 6 -0.03 0.03 0.06 -0.01 0.02 0.02 0.03 0.06 0.01 9 1 0.05 -0.14 0.22 0.02 -0.08 0.11 -0.07 -0.12 0.05 10 1 0.01 -0.06 -0.06 0.00 -0.05 -0.01 0.02 -0.15 0.05 11 1 0.06 0.00 -0.07 0.02 0.01 -0.05 -0.06 0.08 -0.21 12 6 -0.03 0.00 -0.05 -0.01 -0.06 -0.01 0.02 -0.01 -0.04 13 1 0.07 -0.02 0.00 -0.02 -0.04 0.21 -0.04 0.01 -0.02 14 1 0.04 0.06 -0.18 -0.02 0.13 -0.05 -0.01 0.08 -0.04 15 1 0.05 0.04 0.03 0.07 0.12 -0.06 0.01 0.08 -0.15 16 6 -0.02 0.02 -0.05 0.00 -0.05 0.00 0.02 -0.01 -0.06 17 1 -0.21 -0.09 -0.08 -0.01 0.10 0.02 -0.22 0.02 -0.06 18 1 0.02 0.02 0.07 -0.17 -0.01 -0.08 -0.08 0.04 0.12 19 1 -0.06 -0.08 0.03 0.06 0.07 -0.02 0.13 0.00 0.15 20 1 -0.40 -0.07 -0.08 -0.08 0.12 0.04 0.35 -0.14 -0.09 21 1 0.04 0.02 0.12 -0.09 -0.06 -0.13 -0.28 0.06 0.06 22 1 -0.03 -0.20 0.09 0.04 0.10 -0.06 0.11 0.40 0.10 23 6 -0.03 0.01 -0.05 -0.03 -0.05 0.02 0.01 0.01 -0.02 24 1 -0.10 0.04 0.14 -0.02 0.14 -0.03 -0.01 -0.03 0.02 25 1 0.07 -0.02 0.10 0.13 -0.09 -0.13 -0.03 0.02 0.04 26 1 0.18 -0.11 -0.07 -0.02 0.14 0.07 0.05 -0.06 -0.04 27 1 -0.06 0.01 -0.09 -0.06 -0.46 -0.03 0.01 0.14 0.05 28 6 0.01 -0.06 0.04 0.01 0.01 -0.01 -0.01 0.04 0.00 29 1 0.04 0.12 -0.06 0.03 -0.03 0.04 -0.08 -0.08 0.00 30 1 -0.17 -0.03 -0.13 0.00 0.01 0.05 0.14 0.02 0.04 31 1 0.18 0.14 0.08 -0.05 -0.02 -0.01 -0.01 -0.08 -0.04 32 1 0.24 0.09 0.06 0.43 -0.10 -0.04 -0.34 0.00 0.01 33 1 -0.09 -0.05 -0.14 -0.40 0.09 0.06 0.17 0.03 0.10 46 47 48 A A A Frequencies -- 1311.5737 1321.6045 1340.3288 Red. masses -- 1.6019 1.4574 1.3504 Frc consts -- 1.6236 1.4998 1.4293 IR Inten -- 1.2489 0.5674 0.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.09 0.01 0.01 0.06 -0.01 -0.02 2 6 0.03 0.03 -0.06 0.04 -0.02 -0.04 0.03 -0.04 0.00 3 6 0.04 -0.01 0.05 0.02 0.01 0.00 -0.07 -0.03 0.00 4 6 -0.01 -0.04 0.00 0.04 -0.01 0.02 -0.08 0.03 -0.02 5 6 -0.06 0.17 0.00 0.05 -0.04 -0.06 0.07 0.01 0.02 6 6 0.01 -0.03 0.03 -0.11 -0.02 -0.01 -0.03 0.03 -0.01 7 1 -0.13 -0.38 0.15 0.32 0.23 0.23 -0.07 -0.05 0.01 8 6 0.02 0.00 -0.02 0.05 0.00 0.00 0.01 -0.01 0.00 9 1 -0.04 0.02 -0.07 -0.10 0.02 -0.12 -0.02 0.02 -0.03 10 1 0.01 -0.01 0.03 0.02 -0.04 0.07 0.01 0.01 0.02 11 1 -0.03 0.01 0.00 -0.10 0.04 -0.02 -0.02 0.00 0.01 12 6 0.02 -0.05 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 13 1 -0.08 -0.01 0.17 0.04 0.00 0.01 0.05 -0.02 -0.02 14 1 -0.07 0.13 0.07 0.01 -0.04 0.00 0.04 0.02 -0.09 15 1 0.06 0.09 -0.08 0.00 -0.03 0.07 0.00 0.03 0.00 16 6 0.02 -0.06 0.00 -0.01 0.02 0.02 -0.01 0.00 0.00 17 1 -0.02 0.15 0.03 0.05 -0.05 0.01 -0.03 -0.01 -0.01 18 1 -0.15 -0.01 -0.03 0.07 -0.01 -0.04 -0.02 0.00 -0.02 19 1 0.13 0.11 0.00 -0.08 -0.02 -0.06 -0.02 0.00 -0.03 20 1 -0.26 0.10 0.03 -0.25 0.08 0.05 0.15 -0.07 -0.05 21 1 0.41 -0.13 -0.09 -0.25 0.04 -0.01 0.51 -0.08 0.01 22 1 -0.21 -0.20 0.02 -0.23 0.12 0.04 0.54 -0.01 -0.03 23 6 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.02 0.00 0.03 24 1 -0.04 -0.01 0.05 -0.04 0.03 0.05 0.07 -0.08 -0.08 25 1 0.04 -0.01 0.05 0.00 0.01 0.04 -0.02 0.01 -0.06 26 1 0.06 -0.04 -0.03 0.05 -0.02 -0.02 -0.08 0.00 0.03 27 1 -0.21 0.13 -0.03 -0.42 -0.13 -0.06 -0.30 0.18 0.06 28 6 -0.01 -0.02 0.03 -0.02 0.00 0.05 -0.01 0.01 0.02 29 1 -0.03 0.05 -0.06 -0.12 -0.01 -0.09 -0.07 -0.04 -0.03 30 1 -0.04 -0.02 -0.09 0.01 -0.01 -0.10 0.01 0.00 -0.02 31 1 0.09 0.04 0.03 0.13 -0.01 0.03 0.04 -0.02 0.00 32 1 -0.31 0.03 0.01 -0.35 0.09 0.05 -0.05 -0.01 -0.02 33 1 0.20 -0.04 -0.02 -0.25 0.09 0.08 -0.42 0.09 0.06 49 50 51 A A A Frequencies -- 1351.2788 1365.4292 1390.0817 Red. masses -- 1.3121 1.3072 1.4556 Frc consts -- 1.4116 1.4359 1.6572 IR Inten -- 3.9210 3.4724 0.8081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.01 0.05 -0.02 0.03 0.00 2 6 -0.04 -0.08 0.03 -0.08 0.01 -0.01 0.00 -0.04 -0.03 3 6 0.04 -0.08 0.03 -0.02 -0.02 0.01 -0.01 0.04 0.03 4 6 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 5 6 -0.01 0.01 -0.04 0.03 0.03 0.00 0.06 0.03 -0.07 6 6 0.01 0.01 0.00 -0.08 -0.02 -0.06 -0.01 -0.12 0.06 7 1 -0.03 0.05 -0.07 0.44 -0.01 0.45 0.08 0.64 -0.39 8 6 -0.01 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.04 0.03 9 1 0.02 0.01 0.02 -0.04 -0.03 -0.06 -0.07 -0.07 0.05 10 1 -0.01 0.02 -0.01 -0.01 -0.05 0.16 0.03 -0.07 -0.14 11 1 0.01 -0.01 0.00 -0.07 0.02 0.08 0.01 0.03 -0.15 12 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.02 13 1 -0.01 0.00 0.04 0.01 -0.01 0.02 0.07 -0.02 -0.02 14 1 -0.03 0.01 0.06 0.01 0.02 -0.03 0.02 0.00 -0.03 15 1 0.03 0.00 0.04 0.01 0.03 -0.01 0.02 0.05 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 17 1 0.03 0.01 0.01 -0.02 0.00 0.00 0.08 0.03 0.02 18 1 0.02 -0.01 -0.02 0.00 0.00 -0.03 0.06 -0.04 -0.06 19 1 0.00 0.02 -0.03 -0.01 0.02 -0.03 0.03 0.08 -0.04 20 1 -0.36 0.06 0.02 -0.15 0.02 0.00 -0.10 0.09 0.03 21 1 0.17 -0.02 0.01 0.20 -0.03 0.01 0.15 -0.04 0.00 22 1 -0.18 0.49 0.21 0.25 -0.02 0.00 0.10 -0.30 -0.07 23 6 -0.01 0.03 -0.05 0.01 0.00 0.01 0.00 -0.01 0.01 24 1 -0.08 -0.02 0.15 0.02 -0.03 -0.02 0.03 -0.02 -0.04 25 1 -0.04 0.04 0.15 0.00 0.00 -0.03 0.03 -0.02 -0.03 26 1 0.05 -0.06 -0.06 -0.03 -0.02 0.00 0.00 0.02 0.02 27 1 0.15 0.44 0.17 0.57 -0.07 -0.04 0.09 0.24 0.04 28 6 0.00 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 0.00 29 1 0.05 -0.06 0.10 0.09 0.02 0.07 0.01 0.00 0.01 30 1 0.08 0.02 0.10 0.06 0.01 0.09 0.05 0.00 0.00 31 1 -0.04 -0.04 -0.04 -0.03 0.02 -0.02 0.01 -0.03 -0.02 32 1 0.21 -0.09 -0.05 -0.03 0.08 0.07 -0.08 -0.07 -0.02 33 1 -0.26 0.08 0.07 0.17 -0.03 -0.03 0.24 -0.03 -0.01 52 53 54 A A A Frequencies -- 1396.8588 1411.7386 1414.3934 Red. masses -- 1.3828 1.5103 1.4971 Frc consts -- 1.5897 1.7735 1.7646 IR Inten -- 0.0973 1.2714 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 0.13 -0.04 0.00 -0.02 -0.01 0.00 2 6 0.02 -0.06 -0.02 -0.11 0.00 -0.01 0.02 0.10 0.04 3 6 0.08 0.04 0.00 0.08 0.02 -0.01 0.03 -0.11 -0.05 4 6 -0.10 0.00 0.02 -0.06 0.00 0.01 -0.07 0.03 0.02 5 6 0.04 -0.01 0.03 0.02 -0.01 0.02 0.04 0.01 -0.01 6 6 -0.03 0.00 -0.05 0.00 0.01 0.03 -0.01 -0.04 0.02 7 1 0.25 0.01 0.23 -0.22 -0.01 -0.17 0.03 0.20 -0.11 8 6 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.01 9 1 0.00 -0.06 0.02 -0.03 0.06 -0.05 -0.01 -0.06 0.04 10 1 -0.01 -0.05 0.09 0.02 0.07 -0.07 0.00 -0.06 0.00 11 1 -0.01 0.00 0.11 -0.05 0.02 -0.11 0.02 0.01 0.01 12 6 -0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 13 1 0.04 -0.01 -0.06 0.04 0.00 0.05 0.07 -0.02 -0.06 14 1 0.03 0.03 -0.07 -0.02 -0.04 0.02 0.02 0.01 -0.05 15 1 0.02 0.05 -0.01 0.02 -0.02 0.06 0.02 0.07 -0.02 16 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.03 -0.01 -0.01 17 1 0.01 -0.03 -0.01 0.07 0.01 0.00 0.10 0.03 0.01 18 1 0.01 0.00 0.00 0.06 -0.01 0.06 0.10 -0.03 0.01 19 1 0.01 -0.01 0.04 0.04 0.02 0.06 0.07 0.08 0.05 20 1 0.50 -0.06 -0.01 0.31 -0.02 -0.01 0.21 -0.09 -0.02 21 1 0.11 -0.05 -0.05 0.08 -0.03 0.00 0.34 -0.07 -0.08 22 1 -0.47 -0.19 -0.03 -0.31 -0.12 -0.02 -0.16 0.50 0.13 23 6 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.04 0.00 24 1 -0.02 0.04 0.00 -0.02 0.06 0.00 -0.01 -0.10 0.02 25 1 0.02 -0.01 0.06 0.02 -0.01 0.03 0.02 0.03 -0.01 26 1 0.08 0.05 0.00 0.05 0.05 0.01 0.02 -0.14 -0.06 27 1 -0.14 0.30 0.08 0.45 -0.04 -0.03 -0.11 -0.45 -0.11 28 6 -0.01 0.01 0.01 0.03 0.01 -0.01 -0.01 -0.04 0.00 29 1 0.00 -0.01 0.03 0.02 -0.01 0.00 0.04 0.09 -0.02 30 1 0.04 0.00 -0.04 -0.03 0.01 0.04 -0.01 -0.03 0.03 31 1 0.06 -0.06 -0.02 -0.09 0.00 -0.01 0.03 0.13 0.05 32 1 0.34 -0.08 -0.03 -0.50 0.09 0.06 -0.02 0.06 0.02 33 1 0.04 0.02 0.03 -0.34 0.05 -0.02 0.23 -0.05 0.02 55 56 57 A A A Frequencies -- 1428.6543 1434.6222 1440.7487 Red. masses -- 1.2401 1.2502 1.2305 Frc consts -- 1.4913 1.5161 1.5049 IR Inten -- 1.7185 5.1404 8.6286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.00 -0.01 2 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 7 1 0.06 -0.03 0.06 0.02 0.02 0.01 -0.05 0.05 -0.07 8 6 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.02 0.06 -0.10 9 1 -0.03 0.06 -0.05 0.04 -0.07 0.06 0.17 -0.34 0.30 10 1 0.02 0.06 -0.05 -0.03 -0.05 0.08 -0.12 -0.25 0.37 11 1 -0.05 0.01 -0.09 0.03 0.00 0.09 0.14 -0.01 0.45 12 6 0.01 0.02 -0.08 0.00 0.00 0.01 0.00 0.01 -0.03 13 1 -0.03 0.04 0.36 0.00 0.00 -0.03 -0.01 0.02 0.15 14 1 -0.18 -0.13 0.27 0.01 0.01 -0.01 -0.07 -0.06 0.12 15 1 0.08 -0.20 0.31 0.00 0.01 -0.01 0.03 -0.10 0.13 16 6 -0.09 -0.02 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 17 1 0.37 0.11 0.00 -0.04 -0.02 0.00 0.05 -0.02 0.00 18 1 0.34 -0.07 0.21 -0.04 0.01 -0.04 0.03 -0.01 -0.01 19 1 0.25 0.19 0.27 -0.03 -0.02 -0.03 0.03 0.01 0.05 20 1 0.00 0.02 -0.01 -0.04 0.01 0.01 -0.01 -0.04 -0.01 21 1 -0.02 0.01 0.04 -0.01 0.01 0.01 0.03 -0.01 -0.05 22 1 0.09 -0.02 -0.01 -0.02 0.03 0.01 0.05 -0.02 -0.01 23 6 -0.01 0.01 0.01 -0.06 0.06 0.04 0.04 -0.03 -0.03 24 1 0.03 -0.06 -0.07 0.09 -0.26 -0.23 -0.06 0.14 0.16 25 1 0.07 -0.02 -0.06 0.33 -0.07 -0.19 -0.18 0.04 0.14 26 1 0.05 -0.06 -0.01 0.24 -0.27 -0.05 -0.17 0.18 0.03 27 1 -0.06 0.03 0.01 0.04 0.04 0.01 0.00 -0.02 -0.01 28 6 0.00 0.00 0.00 0.10 0.03 0.03 0.02 0.01 0.02 29 1 -0.02 -0.02 0.00 -0.25 -0.22 -0.23 -0.07 -0.03 -0.09 30 1 -0.02 0.00 -0.01 -0.39 0.08 -0.16 -0.08 0.01 -0.07 31 1 0.00 -0.02 0.00 -0.37 -0.18 0.00 -0.11 -0.04 0.01 32 1 0.11 -0.06 -0.01 0.02 0.02 0.00 -0.09 0.05 0.01 33 1 0.02 -0.01 -0.05 0.01 0.01 0.03 -0.02 0.01 0.03 58 59 60 A A A Frequencies -- 1443.2429 1452.1592 1508.4761 Red. masses -- 1.2247 1.2264 1.0725 Frc consts -- 1.5030 1.5238 1.4379 IR Inten -- 3.1470 5.9650 0.2088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.02 2 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 -0.04 -0.04 5 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 7 1 0.06 -0.01 0.06 -0.07 -0.08 0.01 -0.01 -0.02 0.01 8 6 0.01 -0.02 0.04 -0.01 0.01 -0.04 -0.01 0.01 0.01 9 1 -0.07 0.14 -0.13 0.09 -0.09 0.10 -0.03 0.09 -0.07 10 1 0.05 0.11 -0.15 -0.05 -0.03 0.15 0.01 -0.20 -0.02 11 1 -0.07 0.01 -0.19 0.02 -0.01 0.15 0.21 -0.06 -0.01 12 6 -0.01 -0.01 0.03 -0.01 -0.03 0.08 0.03 0.00 0.01 13 1 0.03 -0.03 -0.14 0.05 -0.05 -0.36 -0.32 0.06 -0.01 14 1 0.07 0.06 -0.12 0.17 0.13 -0.27 0.06 0.16 -0.12 15 1 -0.02 0.10 -0.13 -0.07 0.22 -0.30 -0.12 -0.22 0.01 16 6 -0.03 -0.01 -0.01 -0.08 -0.02 -0.03 -0.01 0.01 0.01 17 1 0.11 0.06 0.01 0.33 0.08 0.01 -0.01 -0.18 -0.02 18 1 0.12 -0.03 0.07 0.31 -0.08 0.16 0.10 -0.06 -0.21 19 1 0.08 0.08 0.06 0.22 0.18 0.22 0.10 0.12 0.05 20 1 -0.01 -0.02 -0.01 -0.14 -0.04 0.00 0.11 0.43 0.06 21 1 0.04 -0.01 -0.02 -0.13 0.02 -0.06 0.04 0.02 0.45 22 1 0.02 0.05 0.02 0.01 -0.06 -0.01 -0.01 0.02 0.00 23 6 0.05 -0.04 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 24 1 -0.10 0.17 0.26 0.03 -0.04 -0.08 -0.01 0.05 0.03 25 1 -0.24 0.06 0.22 0.07 -0.02 -0.05 -0.04 0.01 -0.06 26 1 -0.25 0.25 0.04 0.08 -0.05 -0.01 -0.03 -0.05 -0.01 27 1 0.01 -0.04 -0.01 0.01 0.06 0.02 0.00 -0.01 0.00 28 6 0.08 0.02 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 29 1 -0.21 -0.13 -0.23 0.05 0.02 0.08 0.02 0.04 0.00 30 1 -0.30 0.05 -0.18 0.08 -0.01 0.05 0.02 -0.01 -0.04 31 1 -0.34 -0.15 0.01 0.10 0.02 -0.01 -0.01 -0.02 0.00 32 1 0.08 0.01 0.01 -0.05 0.06 0.01 0.04 0.26 0.04 33 1 0.08 -0.02 0.00 -0.10 0.02 0.06 0.02 0.01 0.26 61 62 63 A A A Frequencies -- 1517.4073 1519.0355 1523.9718 Red. masses -- 1.0484 1.0741 1.0472 Frc consts -- 1.4223 1.4603 1.4330 IR Inten -- 1.3568 0.3650 5.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.03 0.03 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 -0.01 5 6 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.02 0.01 -0.01 0.03 0.00 0.01 -0.02 8 6 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 9 1 0.03 0.15 -0.07 0.15 0.05 0.07 0.11 0.01 0.06 10 1 0.00 -0.14 0.01 -0.05 0.04 0.15 -0.03 0.12 0.09 11 1 0.20 -0.06 -0.07 0.04 -0.01 -0.04 -0.07 0.01 -0.06 12 6 -0.02 -0.03 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 13 1 0.12 -0.05 -0.20 0.22 -0.04 0.02 0.11 -0.02 0.03 14 1 -0.18 0.20 0.19 0.05 -0.18 -0.02 0.01 -0.10 0.02 15 1 0.27 0.26 0.17 -0.02 0.11 -0.13 0.00 0.04 -0.03 16 6 0.00 0.03 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 17 1 0.32 -0.25 -0.05 0.05 0.06 0.01 -0.02 0.20 0.03 18 1 -0.30 0.10 0.01 -0.05 0.03 0.10 -0.03 0.03 0.19 19 1 -0.06 -0.34 0.39 -0.03 -0.07 0.04 -0.06 -0.04 -0.09 20 1 -0.02 0.01 0.00 0.08 0.36 0.05 0.00 0.06 0.01 21 1 0.01 0.00 0.00 0.02 0.02 0.36 0.02 0.00 0.06 22 1 0.03 -0.01 0.00 -0.03 0.01 0.01 -0.02 0.03 0.02 23 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.02 24 1 0.00 0.03 0.00 -0.06 0.02 0.17 0.00 0.28 -0.05 25 1 -0.02 0.00 -0.04 -0.01 0.00 -0.19 -0.24 0.05 -0.29 26 1 -0.01 -0.02 0.00 -0.18 -0.18 -0.05 0.05 -0.24 -0.05 27 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.03 0.00 0.01 28 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 0.03 29 1 0.02 0.03 0.00 -0.09 0.03 -0.18 0.16 0.26 0.06 30 1 0.02 0.00 -0.04 0.04 -0.01 0.18 0.16 -0.04 -0.48 31 1 -0.01 -0.03 -0.01 -0.10 0.25 0.08 -0.08 -0.38 -0.09 32 1 0.00 0.08 0.01 -0.06 -0.34 -0.05 0.03 0.08 0.01 33 1 0.02 0.00 0.08 -0.05 -0.01 -0.34 0.01 0.00 0.09 64 65 66 A A A Frequencies -- 1527.7556 1530.5213 1531.3117 Red. masses -- 1.0572 1.0657 1.0483 Frc consts -- 1.4539 1.4709 1.4483 IR Inten -- 5.3509 3.9168 7.4048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.01 2 6 0.00 0.03 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 3 6 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 6 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 7 1 0.01 0.02 0.00 0.02 0.04 -0.02 -0.02 -0.02 0.00 8 6 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 9 1 0.17 0.14 0.04 0.09 0.04 0.04 -0.13 -0.11 -0.03 10 1 -0.05 -0.01 0.15 -0.02 0.08 0.07 0.04 -0.03 -0.11 11 1 0.12 -0.04 -0.12 -0.03 0.00 -0.08 -0.06 0.02 0.11 12 6 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.11 -0.01 0.10 -0.15 0.04 0.08 0.04 -0.01 -0.02 14 1 0.08 -0.20 -0.05 0.06 -0.01 -0.08 -0.02 0.00 0.03 15 1 -0.09 -0.01 -0.12 -0.11 -0.17 -0.01 0.03 0.05 0.01 16 6 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.01 17 1 0.08 0.16 0.02 0.11 0.29 0.04 -0.02 -0.09 -0.01 18 1 -0.11 0.06 0.21 -0.17 0.09 0.36 0.04 -0.02 -0.10 19 1 -0.08 -0.13 0.01 -0.14 -0.21 -0.01 0.04 0.05 0.02 20 1 0.03 0.20 0.03 -0.01 -0.08 -0.01 0.02 -0.01 -0.01 21 1 0.05 0.01 0.20 -0.01 0.00 -0.10 -0.02 0.00 -0.01 22 1 0.02 0.02 0.00 -0.02 -0.06 -0.02 -0.02 -0.03 -0.01 23 6 -0.02 -0.01 -0.02 0.01 0.02 0.00 0.03 0.03 0.00 24 1 0.04 -0.17 -0.11 -0.07 -0.13 0.23 -0.11 -0.15 0.37 25 1 0.12 -0.02 0.35 0.12 -0.03 -0.13 0.14 -0.03 -0.23 26 1 0.13 0.30 0.08 -0.26 -0.13 -0.05 -0.42 -0.23 -0.08 27 1 -0.02 -0.06 -0.03 -0.01 0.05 0.01 0.00 -0.04 -0.01 28 6 -0.01 0.03 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.01 29 1 0.06 -0.21 0.28 -0.06 -0.04 -0.07 0.07 -0.25 0.33 30 1 -0.19 0.04 -0.09 0.00 0.00 0.20 -0.22 0.04 -0.10 31 1 0.24 -0.24 -0.10 -0.01 0.19 0.05 0.27 -0.29 -0.12 32 1 -0.02 0.01 0.00 0.08 0.34 0.05 -0.03 -0.06 -0.01 33 1 0.04 -0.01 -0.01 0.04 0.02 0.35 -0.01 -0.01 -0.08 67 68 69 A A A Frequencies -- 1536.3227 1537.0801 1537.7053 Red. masses -- 1.0528 1.0502 1.0591 Frc consts -- 1.4641 1.4619 1.4755 IR Inten -- 1.1363 7.1867 9.7796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 5 6 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.02 -0.03 0.00 6 6 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 7 1 0.03 0.04 0.00 0.00 -0.04 0.05 -0.01 -0.01 -0.01 8 6 -0.03 -0.03 -0.01 -0.03 0.02 0.02 0.01 -0.01 -0.01 9 1 0.45 0.35 0.11 -0.05 0.25 -0.17 0.03 -0.07 0.06 10 1 -0.13 0.15 0.38 0.02 -0.44 -0.04 -0.01 0.12 0.03 11 1 0.17 -0.06 -0.34 0.47 -0.13 -0.05 -0.13 0.03 0.02 12 6 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.02 -0.02 -0.02 13 1 -0.17 0.02 -0.10 0.33 -0.05 0.14 0.27 -0.08 -0.18 14 1 -0.06 0.23 0.02 0.04 -0.35 0.04 -0.21 0.06 0.26 15 1 0.07 -0.03 0.13 -0.03 0.11 -0.15 0.30 0.33 0.15 16 6 -0.01 0.00 0.02 0.00 -0.01 0.01 0.01 -0.02 0.01 17 1 -0.13 -0.06 0.00 -0.11 0.04 0.01 -0.20 0.18 0.03 18 1 0.14 -0.06 -0.15 0.11 -0.04 -0.05 0.18 -0.05 0.03 19 1 0.06 0.16 -0.11 0.05 0.14 -0.10 0.02 0.18 -0.26 20 1 0.01 -0.15 -0.02 -0.03 -0.16 -0.02 0.06 0.19 0.03 21 1 -0.02 -0.01 -0.14 -0.03 -0.01 -0.16 -0.02 0.02 0.20 22 1 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 0.02 -0.03 -0.02 23 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 -0.06 0.09 -0.02 -0.01 0.05 0.01 0.00 -0.02 25 1 0.05 -0.01 -0.04 0.02 0.00 -0.06 0.00 0.00 0.04 26 1 -0.10 -0.04 -0.02 -0.05 -0.06 -0.02 0.01 0.05 0.01 27 1 -0.02 0.00 0.00 0.02 0.04 0.01 -0.02 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 1 0.01 -0.01 0.03 0.00 0.04 -0.04 -0.05 -0.12 0.02 30 1 -0.01 0.00 -0.03 0.04 -0.01 0.01 -0.08 0.02 0.16 31 1 0.03 -0.04 -0.01 -0.04 0.04 0.01 0.06 0.10 0.02 32 1 -0.05 -0.09 -0.01 0.04 0.11 0.02 0.06 0.27 0.04 33 1 0.01 0.00 -0.08 -0.01 0.01 0.11 0.03 0.01 0.26 70 71 72 A A A Frequencies -- 1542.4373 1554.5161 2994.7534 Red. masses -- 1.0467 1.0583 1.0801 Frc consts -- 1.4672 1.5067 5.7074 IR Inten -- 2.3133 0.5778 1.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.01 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.06 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.01 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 7 1 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.05 0.07 8 6 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 9 1 0.02 0.05 -0.01 -0.16 0.02 -0.12 0.03 -0.02 -0.04 10 1 -0.01 -0.05 0.02 0.04 -0.34 -0.11 -0.01 0.00 0.00 11 1 0.07 -0.02 -0.03 0.25 -0.06 0.11 0.00 0.01 0.00 12 6 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 13 1 -0.07 0.02 0.02 -0.24 0.03 -0.19 0.00 -0.01 0.00 14 1 0.02 0.02 -0.04 -0.08 0.35 0.02 0.03 0.01 0.02 15 1 -0.04 -0.06 -0.01 0.10 -0.02 0.17 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 17 1 0.02 0.03 0.00 -0.06 0.43 0.06 0.00 0.00 0.00 18 1 -0.03 0.01 0.04 0.04 0.03 0.35 0.00 0.00 0.00 19 1 -0.02 -0.03 0.01 -0.10 0.00 -0.22 0.00 0.00 0.00 20 1 -0.03 -0.06 -0.01 0.02 0.02 0.00 0.00 0.00 0.04 21 1 0.03 -0.01 -0.06 -0.02 0.01 0.03 -0.01 -0.06 0.01 22 1 -0.03 0.01 0.03 0.01 0.02 0.00 -0.04 0.15 -0.56 23 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 0.46 -0.17 0.00 -0.03 0.00 0.02 0.00 0.01 25 1 -0.39 0.08 -0.24 0.02 0.00 0.02 -0.01 -0.03 0.00 26 1 0.20 -0.17 -0.02 0.00 0.02 0.00 0.00 0.00 0.02 27 1 -0.03 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.20 0.76 28 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.12 -0.40 0.15 0.02 0.03 0.00 0.02 -0.02 -0.02 30 1 -0.31 0.06 0.28 0.02 0.00 -0.05 0.00 0.04 0.00 31 1 0.21 0.08 -0.01 -0.02 -0.04 -0.01 0.00 0.01 -0.04 32 1 -0.02 -0.02 0.00 -0.06 -0.22 -0.03 -0.01 0.02 -0.09 33 1 0.02 0.00 -0.03 -0.05 0.00 -0.22 0.01 0.04 0.00 73 74 75 A A A Frequencies -- 3003.0013 3006.8546 3017.3755 Red. masses -- 1.0820 1.0811 1.0617 Frc consts -- 5.7492 5.7588 5.6952 IR Inten -- 28.3628 10.7216 30.5881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 3 6 0.00 0.00 0.01 0.00 0.02 -0.06 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.59 -0.43 -0.60 0.08 -0.05 -0.07 0.06 -0.04 -0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.03 0.05 0.01 -0.01 -0.01 0.03 -0.03 -0.05 10 1 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 11 1 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 14 1 0.01 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.00 0.00 15 1 -0.04 0.03 0.02 0.02 -0.01 -0.01 -0.03 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.06 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.07 0.01 19 1 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.05 0.04 0.03 20 1 0.00 0.00 -0.01 -0.01 0.07 -0.37 0.02 -0.14 0.64 21 1 -0.01 -0.06 0.01 -0.02 -0.10 0.02 0.12 0.62 -0.09 22 1 -0.01 0.04 -0.16 0.04 -0.19 0.68 0.01 -0.07 0.24 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.02 25 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.07 0.01 26 1 0.00 0.00 0.02 0.00 0.02 -0.07 0.00 0.04 -0.12 27 1 0.00 0.00 0.01 0.01 -0.13 0.52 0.00 -0.05 0.19 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.03 -0.10 0.00 0.01 -0.04 32 1 0.01 -0.04 0.17 -0.01 0.02 -0.09 0.00 0.01 -0.03 33 1 0.03 0.16 -0.02 0.01 0.03 0.00 0.01 0.05 0.00 76 77 78 A A A Frequencies -- 3030.7441 3036.4886 3038.1948 Red. masses -- 1.0579 1.0374 1.0412 Frc consts -- 5.7252 5.6355 5.6626 IR Inten -- 28.3751 17.0902 72.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 0.00 0.00 0.00 0.00 -0.02 -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 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.09 -0.12 0.00 0.00 0.00 -0.03 0.02 0.02 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.02 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.05 -0.01 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 11 1 0.03 0.09 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 12 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 13 1 -0.02 -0.09 0.00 -0.05 -0.27 0.01 0.00 -0.02 0.00 14 1 0.08 0.02 0.05 0.14 0.03 0.08 -0.01 0.00 -0.01 15 1 -0.08 0.05 0.04 -0.22 0.14 0.12 -0.01 0.01 0.01 16 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.03 -0.07 0.37 -0.01 -0.01 0.08 18 1 0.00 -0.01 0.00 0.11 0.51 -0.08 0.02 0.11 -0.02 19 1 -0.01 0.01 0.00 0.43 -0.33 -0.23 0.10 -0.08 -0.05 20 1 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 -0.01 21 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.02 0.13 -0.02 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 24 1 0.00 0.00 0.00 0.07 0.01 0.03 -0.22 -0.02 -0.09 25 1 0.00 -0.01 0.00 -0.03 -0.09 0.01 0.08 0.27 -0.02 26 1 0.00 0.00 -0.01 0.00 0.03 -0.12 0.00 -0.09 0.32 27 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.06 28 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.03 29 1 0.10 -0.06 -0.08 -0.04 0.03 0.03 0.25 -0.15 -0.18 30 1 0.02 0.21 -0.01 -0.01 -0.08 0.00 0.05 0.41 -0.02 31 1 0.02 -0.08 0.25 -0.01 0.03 -0.09 0.04 -0.16 0.52 32 1 -0.03 0.12 -0.53 0.00 0.00 0.00 0.00 -0.03 0.13 33 1 -0.13 -0.68 0.09 0.01 0.03 0.00 0.05 0.25 -0.03 79 80 81 A A A Frequencies -- 3040.4287 3044.7899 3050.6187 Red. masses -- 1.0396 1.0451 1.0911 Frc consts -- 5.6622 5.7085 5.9824 IR Inten -- 30.5599 17.8900 29.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.06 0.05 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 0.02 -0.01 -0.02 0.05 -0.04 -0.05 0.03 -0.02 -0.03 8 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 9 1 0.01 -0.01 -0.02 0.08 -0.07 -0.11 -0.09 0.08 0.11 10 1 -0.02 0.00 -0.01 -0.13 -0.01 -0.03 0.08 0.00 0.02 11 1 0.01 0.03 0.00 0.05 0.17 0.01 -0.03 -0.11 0.00 12 6 0.00 0.00 -0.01 -0.02 -0.02 0.03 -0.01 0.00 0.01 13 1 -0.03 -0.13 0.00 0.10 0.51 -0.02 0.03 0.16 -0.01 14 1 0.07 0.02 0.04 -0.27 -0.06 -0.16 -0.10 -0.02 -0.06 15 1 -0.11 0.07 0.06 0.39 -0.26 -0.22 0.16 -0.11 -0.09 16 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 -0.01 -0.01 -0.03 0.17 -0.01 -0.02 0.10 18 1 0.00 -0.01 0.00 0.05 0.22 -0.03 0.02 0.06 -0.01 19 1 -0.01 0.01 0.01 0.19 -0.15 -0.10 0.09 -0.06 -0.05 20 1 0.00 -0.01 0.06 0.01 -0.05 0.26 -0.02 0.09 -0.51 21 1 0.01 0.07 -0.01 -0.03 -0.15 0.01 0.13 0.68 -0.07 22 1 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.05 -0.17 23 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 24 1 -0.31 -0.04 -0.13 -0.05 -0.01 -0.02 0.02 0.01 0.01 25 1 0.12 0.44 -0.03 0.02 0.08 0.00 -0.02 -0.06 0.00 26 1 -0.01 -0.17 0.57 0.00 -0.02 0.08 0.00 -0.02 0.06 27 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 28 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.13 0.08 0.10 -0.02 0.01 0.01 -0.03 0.02 0.02 30 1 -0.03 -0.25 0.01 0.00 -0.03 0.00 -0.01 -0.05 0.00 31 1 -0.03 0.11 -0.35 0.00 0.02 -0.06 -0.01 0.02 -0.06 32 1 0.00 0.02 -0.11 0.00 0.01 -0.02 0.00 0.00 0.01 33 1 -0.02 -0.11 0.01 -0.03 -0.13 0.02 -0.03 -0.17 0.02 82 83 84 A A A Frequencies -- 3052.6340 3062.3650 3094.2490 Red. masses -- 1.0442 1.0997 1.1022 Frc consts -- 5.7330 6.0762 6.2178 IR Inten -- 23.5682 58.9986 3.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.06 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.02 0.03 -0.03 0.02 0.03 0.01 -0.01 -0.01 8 6 0.00 -0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.27 -0.24 -0.36 -0.04 0.04 0.06 0.00 0.00 0.00 10 1 -0.42 -0.02 -0.10 0.09 0.00 0.02 0.03 0.00 0.01 11 1 0.18 0.60 0.02 -0.02 -0.08 0.00 0.01 0.02 0.00 12 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.05 0.01 13 1 -0.02 -0.09 0.00 -0.01 -0.08 0.00 -0.08 -0.37 0.02 14 1 0.03 0.01 0.02 -0.04 -0.01 -0.02 -0.02 0.01 -0.01 15 1 -0.07 0.04 0.04 -0.06 0.04 0.04 0.29 -0.18 -0.16 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.01 17 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 -0.02 -0.08 0.01 0.00 0.02 0.00 0.15 0.60 -0.10 19 1 -0.07 0.05 0.03 0.00 0.00 0.00 -0.41 0.30 0.22 20 1 -0.01 0.04 -0.22 0.00 -0.02 0.09 0.00 0.00 0.00 21 1 0.03 0.14 -0.01 -0.01 -0.06 0.01 0.00 0.01 0.00 22 1 0.00 0.01 -0.04 0.00 -0.02 0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 25 1 -0.01 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.00 0.01 -0.04 0.00 -0.04 0.14 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.11 0.00 0.00 -0.02 0.00 31 1 0.00 -0.01 0.02 0.00 0.01 -0.05 0.00 0.00 0.02 32 1 0.01 -0.04 0.19 0.04 -0.15 0.74 0.00 0.00 -0.01 33 1 0.00 -0.01 0.00 -0.11 -0.56 0.05 0.00 0.01 0.00 85 86 87 A A A Frequencies -- 3097.6990 3099.9048 3102.4241 Red. masses -- 1.1003 1.1008 1.1013 Frc consts -- 6.2209 6.2322 6.2452 IR Inten -- 26.6296 47.6646 73.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 -0.02 0.02 0.03 0.03 -0.02 -0.04 10 1 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 11 1 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.07 -0.02 13 1 0.00 0.01 0.00 -0.02 -0.11 0.01 0.12 0.58 -0.03 14 1 -0.02 0.00 -0.01 0.02 0.01 0.02 0.00 -0.02 -0.01 15 1 -0.02 0.01 0.01 0.10 -0.06 -0.06 -0.43 0.27 0.24 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 17 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 -0.02 -0.08 0.01 0.09 0.37 -0.06 19 1 0.01 -0.01 0.00 0.05 -0.03 -0.02 -0.26 0.19 0.13 20 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.01 -0.03 21 1 0.00 0.01 0.00 0.01 0.04 0.00 0.01 0.06 0.00 22 1 0.00 0.00 0.00 0.00 0.03 -0.10 0.00 0.01 -0.02 23 6 0.00 -0.02 0.01 -0.01 -0.07 0.05 0.00 -0.01 0.01 24 1 -0.02 -0.01 0.00 -0.09 -0.02 -0.02 -0.03 -0.01 -0.01 25 1 0.05 0.19 -0.01 0.19 0.69 -0.02 0.04 0.13 0.00 26 1 0.00 0.03 -0.13 0.01 0.16 -0.59 0.00 0.03 -0.12 27 1 0.00 -0.02 0.09 0.00 0.01 -0.04 0.00 0.01 -0.02 28 6 0.01 0.07 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 -0.09 0.07 0.05 0.02 -0.02 -0.01 0.02 -0.01 -0.01 30 1 -0.09 -0.73 0.02 0.02 0.15 0.00 0.00 0.04 0.00 31 1 0.05 -0.16 0.58 -0.01 0.04 -0.15 0.00 0.01 -0.05 32 1 0.00 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 33 1 -0.01 -0.07 0.01 0.00 0.02 0.00 0.00 0.01 0.00 88 89 90 A A A Frequencies -- 3109.8854 3113.8456 3118.2417 Red. masses -- 1.1008 1.1013 1.1001 Frc consts -- 6.2726 6.2913 6.3022 IR Inten -- 30.3070 37.6105 55.9325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.02 0.03 0.00 0.00 0.00 -0.03 0.02 0.03 8 6 -0.02 -0.08 -0.04 0.00 0.01 0.00 0.03 -0.02 -0.02 9 1 -0.31 0.25 0.41 0.02 -0.02 -0.03 -0.20 0.17 0.27 10 1 0.30 0.00 0.07 -0.05 0.00 -0.01 -0.20 -0.01 -0.06 11 1 0.20 0.66 0.01 -0.02 -0.07 0.00 0.04 0.12 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.03 0.01 0.02 15 1 -0.04 0.02 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.01 16 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.02 0.02 -0.08 17 1 0.01 0.04 -0.23 0.00 -0.01 0.08 -0.03 -0.14 0.78 18 1 0.02 0.09 -0.01 -0.01 -0.04 0.00 -0.05 -0.23 0.02 19 1 0.06 -0.05 -0.03 -0.01 0.01 0.01 -0.22 0.17 0.10 20 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.06 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.02 23 6 0.01 0.00 0.00 0.05 0.02 0.03 0.00 0.00 0.00 24 1 -0.06 -0.01 -0.02 -0.55 -0.05 -0.22 0.04 0.00 0.02 25 1 -0.01 -0.04 0.00 -0.06 -0.25 0.02 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.01 0.06 -0.17 0.00 -0.01 0.03 27 1 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 -0.01 0.03 28 6 0.00 0.01 0.00 -0.03 0.04 0.04 0.00 0.00 0.00 29 1 0.06 -0.03 -0.04 0.47 -0.27 -0.33 -0.03 0.02 0.02 30 1 0.00 -0.03 0.00 -0.05 -0.28 0.02 0.00 0.01 0.00 31 1 0.00 0.01 -0.02 -0.02 0.06 -0.16 0.00 -0.01 0.03 32 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 33 1 0.01 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3124.7243 3127.2908 3128.2464 Red. masses -- 1.0988 1.1002 1.0980 Frc consts -- 6.3209 6.3396 6.3305 IR Inten -- 36.4421 18.3415 52.4302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 -0.02 -0.03 0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 -0.08 0.00 0.01 -0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.22 -0.21 -0.31 0.04 -0.04 -0.06 10 1 -0.01 0.00 0.00 0.75 0.04 0.20 0.16 0.01 0.04 11 1 0.00 0.00 0.00 0.03 0.15 0.01 0.01 0.04 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 -0.02 -0.03 13 1 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.03 0.25 -0.02 14 1 -0.03 -0.01 -0.02 -0.14 -0.03 -0.09 0.75 0.16 0.47 15 1 -0.01 0.01 0.01 -0.03 0.02 0.02 0.19 -0.14 -0.12 16 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.02 -0.06 0.33 0.00 0.00 0.03 18 1 0.00 0.00 0.00 -0.03 -0.12 0.01 0.00 0.01 0.00 19 1 0.00 0.00 0.00 -0.05 0.04 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.05 23 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.61 0.06 0.24 0.00 0.00 0.00 0.04 0.00 0.02 25 1 0.05 0.22 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 26 1 -0.01 -0.05 0.17 0.00 0.00 -0.01 0.00 -0.01 0.03 27 1 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 28 6 -0.03 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.46 -0.27 -0.32 0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 -0.22 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 31 1 -0.02 0.05 -0.15 0.00 0.00 -0.01 0.00 0.00 0.01 32 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.02 0.09 33 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 154.17215 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1230.524423 2104.886940 2523.941865 X 0.999996 0.001085 0.002557 Y -0.001073 0.999989 -0.004575 Z -0.002562 0.004572 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07039 0.04115 0.03432 Rotational constants (GHZ): 1.46664 0.85741 0.71505 Zero-point vibrational energy 818988.8 (Joules/Mol) 195.74303 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.32 186.52 258.25 302.88 308.01 (Kelvin) 322.89 325.71 361.58 407.48 432.20 459.49 463.82 492.81 537.96 564.05 613.18 665.47 680.34 702.05 747.06 920.81 1045.07 1111.86 1202.57 1270.57 1301.08 1335.82 1351.90 1376.93 1398.94 1423.68 1430.81 1470.99 1492.91 1510.10 1533.56 1553.71 1593.51 1616.76 1680.63 1700.15 1742.26 1762.91 1809.76 1819.74 1887.06 1901.49 1928.43 1944.19 1964.55 2000.02 2009.77 2031.17 2034.99 2055.51 2064.10 2072.91 2076.50 2089.33 2170.36 2183.21 2185.55 2192.65 2198.10 2202.08 2203.21 2210.42 2211.51 2212.41 2219.22 2236.60 4308.78 4320.64 4326.19 4341.32 4360.56 4368.82 4371.28 4374.49 4380.77 4389.15 4392.05 4406.05 4451.93 4456.89 4460.07 4463.69 4474.43 4480.12 4486.45 4495.78 4499.47 4500.84 Zero-point correction= 0.311936 (Hartree/Particle) Thermal correction to Energy= 0.324538 Thermal correction to Enthalpy= 0.325483 Thermal correction to Gibbs Free Energy= 0.275327 Sum of electronic and zero-point Energies= -432.131109 Sum of electronic and thermal Energies= -432.118506 Sum of electronic and thermal Enthalpies= -432.117562 Sum of electronic and thermal Free Energies= -432.167718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 203.651 50.738 105.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 30.259 Vibrational 201.874 44.776 34.294 Vibration 1 0.600 1.961 3.820 Vibration 2 0.612 1.924 2.951 Vibration 3 0.629 1.867 2.334 Vibration 4 0.643 1.825 2.039 Vibration 5 0.644 1.820 2.009 Vibration 6 0.649 1.804 1.923 Vibration 7 0.650 1.801 1.907 Vibration 8 0.663 1.761 1.721 Vibration 9 0.682 1.705 1.514 Vibration 10 0.693 1.673 1.415 Vibration 11 0.705 1.637 1.313 Vibration 12 0.707 1.631 1.298 Vibration 13 0.722 1.590 1.200 Vibration 14 0.745 1.526 1.064 Vibration 15 0.759 1.487 0.992 Vibration 16 0.788 1.413 0.871 Vibration 17 0.820 1.333 0.759 Vibration 18 0.830 1.310 0.730 Vibration 19 0.844 1.277 0.689 Vibration 20 0.874 1.207 0.612 Q Log10(Q) Ln(Q) Total Bot 0.228416-126 -126.641274 -291.602309 Total V=0 0.690543D+17 16.839191 38.773669 Vib (Bot) 0.331678-140 -140.479283 -323.465504 Vib (Bot) 1 0.248222D+01 0.394840 0.909152 Vib (Bot) 2 0.157271D+01 0.196648 0.452799 Vib (Bot) 3 0.111918D+01 0.048899 0.112594 Vib (Bot) 4 0.943309D+00 -0.025346 -0.058362 Vib (Bot) 5 0.926241D+00 -0.033276 -0.076621 Vib (Bot) 6 0.879753D+00 -0.055639 -0.128115 Vib (Bot) 7 0.871395D+00 -0.059785 -0.137660 Vib (Bot) 8 0.776142D+00 -0.110059 -0.253420 Vib (Bot) 9 0.677711D+00 -0.168955 -0.389034 Vib (Bot) 10 0.632951D+00 -0.198630 -0.457363 Vib (Bot) 11 0.588849D+00 -0.229996 -0.529586 Vib (Bot) 12 0.582293D+00 -0.234859 -0.540782 Vib (Bot) 13 0.541245D+00 -0.266606 -0.613883 Vib (Bot) 14 0.485621D+00 -0.313702 -0.722326 Vib (Bot) 15 0.457278D+00 -0.339820 -0.782465 Vib (Bot) 16 0.410053D+00 -0.387160 -0.891469 Vib (Bot) 17 0.366972D+00 -0.435367 -1.002470 Vib (Bot) 18 0.355853D+00 -0.448730 -1.033239 Vib (Bot) 19 0.340406D+00 -0.468003 -1.077618 Vib (Bot) 20 0.311089D+00 -0.507115 -1.167675 Vib (V=0) 0.100272D+04 3.001181 6.910475 Vib (V=0) 1 0.303207D+01 0.481740 1.109247 Vib (V=0) 2 0.215028D+01 0.332494 0.765596 Vib (V=0) 3 0.172579D+01 0.236988 0.545684 Vib (V=0) 4 0.156763D+01 0.195243 0.449564 Vib (V=0) 5 0.155258D+01 0.191054 0.439917 Vib (V=0) 6 0.151191D+01 0.179526 0.413375 Vib (V=0) 7 0.150465D+01 0.177437 0.408563 Vib (V=0) 8 0.142325D+01 0.153282 0.352945 Vib (V=0) 9 0.134220D+01 0.127816 0.294306 Vib (V=0) 10 0.130661D+01 0.116147 0.267439 Vib (V=0) 11 0.127249D+01 0.104655 0.240977 Vib (V=0) 12 0.126751D+01 0.102950 0.237051 Vib (V=0) 13 0.123685D+01 0.092317 0.212567 Vib (V=0) 14 0.119701D+01 0.078099 0.179830 Vib (V=0) 15 0.117757D+01 0.070987 0.163454 Vib (V=0) 16 0.114664D+01 0.059427 0.136836 Vib (V=0) 17 0.112022D+01 0.049302 0.113522 Vib (V=0) 18 0.111370D+01 0.046769 0.107690 Vib (V=0) 19 0.110488D+01 0.043314 0.099734 Vib (V=0) 20 0.108888D+01 0.036979 0.085147 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752427D+08 7.876464 18.136229 Rotational 0.915262D+06 5.961546 13.726966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007264 0.000002429 -0.000002691 2 6 -0.000003744 -0.000001841 0.000001024 3 6 0.000001918 0.000006922 0.000008049 4 6 -0.000004468 -0.000005029 -0.000006705 5 6 0.000020379 0.000001529 0.000011446 6 6 -0.000018683 -0.000006014 -0.000009485 7 1 0.000006241 -0.000004892 0.000005460 8 6 0.000008454 0.000000461 -0.000003127 9 1 0.000001723 -0.000000272 -0.000005603 10 1 0.000007253 -0.000000471 -0.000005476 11 1 0.000002596 -0.000001873 -0.000005116 12 6 -0.000005699 -0.000008602 -0.000002088 13 1 -0.000001427 -0.000004288 0.000005099 14 1 -0.000004974 -0.000004734 0.000004586 15 1 0.000001700 -0.000006490 0.000002007 16 6 -0.000002186 -0.000004430 -0.000008962 17 1 -0.000000028 -0.000001537 -0.000006175 18 1 0.000001672 -0.000005021 -0.000001195 19 1 0.000005972 -0.000005474 -0.000003621 20 1 0.000000310 0.000000637 -0.000000872 21 1 -0.000000014 0.000002373 0.000000722 22 1 -0.000003036 0.000003521 0.000004826 23 6 -0.000000704 0.000004655 0.000003914 24 1 -0.000004067 0.000007682 0.000002187 25 1 -0.000002884 0.000006197 0.000002412 26 1 -0.000001628 0.000007056 -0.000000796 27 1 0.000000794 0.000004150 -0.000001703 28 6 -0.000006986 0.000004569 0.000000944 29 1 -0.000003100 0.000007143 0.000001384 30 1 -0.000002448 0.000004526 0.000001168 31 1 -0.000003480 0.000003784 0.000005001 32 1 0.000002752 -0.000005658 0.000004121 33 1 0.000000528 -0.000001006 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020379 RMS 0.000005259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007794 RMS 0.000002119 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 --- 0.00194 0.00229 0.00251 0.00270 0.00382 Eigenvalues --- 0.00467 0.00561 0.00864 0.01738 0.01955 Eigenvalues --- 0.03739 0.03792 0.03935 0.03992 0.04163 Eigenvalues --- 0.04217 0.04328 0.04414 0.04585 0.04632 Eigenvalues --- 0.04679 0.04720 0.04759 0.04772 0.04788 Eigenvalues --- 0.04848 0.04877 0.04901 0.04940 0.04999 Eigenvalues --- 0.05082 0.05506 0.05694 0.06599 0.07388 Eigenvalues --- 0.07431 0.08308 0.08670 0.09492 0.12023 Eigenvalues --- 0.12238 0.12408 0.12457 0.12509 0.12697 Eigenvalues --- 0.12813 0.13980 0.14215 0.14627 0.14862 Eigenvalues --- 0.15112 0.15205 0.15415 0.15630 0.15889 Eigenvalues --- 0.16249 0.17486 0.18315 0.19658 0.20103 Eigenvalues --- 0.23510 0.24019 0.25268 0.26292 0.26539 Eigenvalues --- 0.26948 0.27627 0.28923 0.29026 0.29669 Eigenvalues --- 0.30838 0.32183 0.32304 0.32386 0.32544 Eigenvalues --- 0.32658 0.33189 0.33276 0.33295 0.33363 Eigenvalues --- 0.33471 0.33481 0.33575 0.33632 0.33708 Eigenvalues --- 0.33881 0.33905 0.34057 0.34544 0.34596 Eigenvalues --- 0.34799 0.34834 0.34920 Angle between quadratic step and forces= 66.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012797 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91362 0.00000 0.00000 0.00001 0.00001 2.91364 R2 2.91999 0.00000 0.00000 -0.00003 -0.00003 2.91996 R3 2.07647 0.00000 0.00000 0.00001 0.00001 2.07647 R4 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R5 2.92362 0.00001 0.00000 0.00003 0.00003 2.92364 R6 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 R7 2.90241 0.00000 0.00000 0.00000 0.00000 2.90241 R8 2.91430 0.00000 0.00000 0.00000 0.00000 2.91430 R9 2.08143 0.00000 0.00000 -0.00001 -0.00001 2.08143 R10 2.90317 0.00000 0.00000 0.00000 0.00000 2.90317 R11 2.92619 0.00000 0.00000 -0.00002 -0.00002 2.92618 R12 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 R13 2.07778 0.00000 0.00000 0.00000 0.00000 2.07779 R14 2.95530 0.00000 0.00000 0.00004 0.00004 2.95534 R15 2.92110 0.00000 0.00000 0.00000 0.00000 2.92109 R16 2.91355 0.00000 0.00000 -0.00001 -0.00001 2.91354 R17 2.08033 -0.00001 0.00000 -0.00002 -0.00002 2.08031 R18 2.91294 0.00000 0.00000 -0.00001 -0.00001 2.91293 R19 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R20 2.06799 0.00000 0.00000 0.00000 0.00000 2.06800 R21 2.07220 0.00000 0.00000 0.00000 0.00000 2.07221 R22 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 R23 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R24 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 R25 2.06905 0.00000 0.00000 0.00000 0.00000 2.06906 R26 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 R27 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 R28 2.06890 0.00000 0.00000 0.00000 0.00000 2.06889 R29 2.07256 0.00000 0.00000 0.00000 0.00000 2.07255 R30 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 R31 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 R32 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R33 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 A1 1.99804 0.00000 0.00000 0.00001 0.00001 1.99805 A2 1.89078 0.00000 0.00000 -0.00002 -0.00002 1.89076 A3 1.90651 0.00000 0.00000 -0.00001 -0.00001 1.90650 A4 1.91556 0.00000 0.00000 0.00001 0.00001 1.91556 A5 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A6 1.84462 0.00000 0.00000 0.00000 0.00000 1.84462 A7 1.92580 0.00000 0.00000 0.00001 0.00001 1.92581 A8 1.89069 0.00000 0.00000 0.00000 0.00000 1.89069 A9 1.92005 0.00000 0.00000 -0.00002 -0.00002 1.92003 A10 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A11 1.97331 0.00000 0.00000 0.00003 0.00003 1.97334 A12 1.87844 0.00000 0.00000 0.00000 0.00000 1.87844 A13 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A14 1.87327 0.00000 0.00000 0.00000 0.00000 1.87327 A15 1.97293 0.00000 0.00000 0.00001 0.00001 1.97294 A16 1.89288 0.00000 0.00000 -0.00001 -0.00001 1.89287 A17 1.91666 0.00000 0.00000 0.00001 0.00001 1.91667 A18 1.87610 0.00000 0.00000 -0.00001 -0.00001 1.87609 A19 2.01757 0.00000 0.00000 0.00002 0.00002 2.01759 A20 1.88745 0.00000 0.00000 -0.00002 -0.00002 1.88743 A21 1.90591 0.00000 0.00000 0.00000 0.00000 1.90591 A22 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093 A23 1.89996 0.00000 0.00000 0.00000 0.00000 1.89997 A24 1.84422 0.00000 0.00000 -0.00002 -0.00002 1.84420 A25 1.91482 0.00000 0.00000 -0.00003 -0.00003 1.91479 A26 1.92461 0.00000 0.00000 0.00003 0.00003 1.92464 A27 1.89892 0.00000 0.00000 0.00005 0.00005 1.89897 A28 1.91415 0.00000 0.00000 -0.00006 -0.00006 1.91410 A29 1.94363 0.00000 0.00000 -0.00002 -0.00002 1.94361 A30 1.86726 0.00001 0.00000 0.00003 0.00003 1.86729 A31 1.93607 0.00000 0.00000 -0.00004 -0.00004 1.93602 A32 1.87079 0.00000 0.00000 0.00003 0.00003 1.87081 A33 1.93342 0.00001 0.00000 0.00005 0.00005 1.93347 A34 1.86574 0.00000 0.00000 -0.00004 -0.00004 1.86570 A35 1.99432 -0.00001 0.00000 -0.00002 -0.00002 1.99430 A36 1.85626 0.00000 0.00000 0.00004 0.00004 1.85629 A37 1.96751 0.00000 0.00000 -0.00001 -0.00001 1.96750 A38 1.95110 0.00000 0.00000 0.00001 0.00001 1.95111 A39 1.91904 0.00000 0.00000 0.00000 0.00000 1.91904 A40 1.87658 0.00000 0.00000 0.00000 0.00000 1.87658 A41 1.87225 0.00000 0.00000 -0.00001 -0.00001 1.87224 A42 1.87313 0.00000 0.00000 0.00001 0.00001 1.87314 A43 1.92830 0.00000 0.00000 -0.00001 -0.00001 1.92830 A44 1.97465 0.00000 0.00000 -0.00001 -0.00001 1.97464 A45 1.93009 0.00000 0.00000 -0.00001 -0.00001 1.93009 A46 1.87341 0.00000 0.00000 0.00001 0.00001 1.87342 A47 1.87736 0.00000 0.00000 0.00001 0.00001 1.87737 A48 1.87623 0.00000 0.00000 0.00001 0.00001 1.87623 A49 1.95924 0.00000 0.00000 0.00000 0.00000 1.95924 A50 1.92689 0.00000 0.00000 0.00000 0.00000 1.92689 A51 1.94117 0.00000 0.00000 0.00001 0.00001 1.94118 A52 1.87356 0.00000 0.00000 0.00000 0.00000 1.87357 A53 1.88323 0.00000 0.00000 -0.00001 -0.00001 1.88323 A54 1.87637 0.00000 0.00000 -0.00001 -0.00001 1.87636 A55 1.95926 0.00000 0.00000 -0.00001 -0.00001 1.95925 A56 1.93286 0.00000 0.00000 0.00000 0.00000 1.93286 A57 1.93684 0.00000 0.00000 0.00000 0.00000 1.93685 A58 1.87490 0.00000 0.00000 0.00001 0.00001 1.87491 A59 1.88080 0.00000 0.00000 0.00000 0.00000 1.88080 A60 1.87577 0.00000 0.00000 0.00000 0.00000 1.87577 A61 1.96002 0.00000 0.00000 0.00000 0.00000 1.96002 A62 1.93295 0.00000 0.00000 -0.00001 -0.00001 1.93295 A63 1.93626 0.00000 0.00000 0.00000 0.00000 1.93626 A64 1.87523 0.00000 0.00000 0.00001 0.00001 1.87524 A65 1.88046 0.00000 0.00000 0.00000 0.00000 1.88046 A66 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 D1 -0.96457 0.00000 0.00000 0.00000 0.00000 -0.96457 D2 1.08059 0.00000 0.00000 -0.00002 -0.00002 1.08057 D3 3.12954 0.00000 0.00000 -0.00003 -0.00003 3.12951 D4 1.17913 0.00000 0.00000 0.00000 0.00000 1.17913 D5 -3.05889 0.00000 0.00000 -0.00002 -0.00002 -3.05891 D6 -1.00994 0.00000 0.00000 -0.00003 -0.00003 -1.00997 D7 -3.10275 0.00000 0.00000 -0.00001 -0.00001 -3.10276 D8 -1.05758 0.00000 0.00000 -0.00003 -0.00003 -1.05762 D9 0.99137 0.00000 0.00000 -0.00005 -0.00005 0.99132 D10 0.95649 0.00000 0.00000 0.00008 0.00008 0.95657 D11 2.98741 0.00000 0.00000 0.00002 0.00002 2.98743 D12 -1.27758 0.00001 0.00000 0.00010 0.00010 -1.27748 D13 -1.17376 0.00000 0.00000 0.00009 0.00009 -1.17367 D14 0.85716 0.00000 0.00000 0.00004 0.00004 0.85720 D15 2.87535 0.00000 0.00000 0.00012 0.00012 2.87547 D16 3.09703 0.00000 0.00000 0.00008 0.00008 3.09712 D17 -1.15523 0.00000 0.00000 0.00003 0.00003 -1.15521 D18 0.86296 0.00000 0.00000 0.00011 0.00011 0.86307 D19 0.91568 0.00000 0.00000 -0.00009 -0.00009 0.91560 D20 -1.14550 0.00000 0.00000 -0.00007 -0.00007 -1.14557 D21 3.07206 0.00000 0.00000 -0.00007 -0.00007 3.07199 D22 -1.14064 0.00000 0.00000 -0.00008 -0.00008 -1.14072 D23 3.08137 0.00000 0.00000 -0.00006 -0.00006 3.08130 D24 1.01573 0.00000 0.00000 -0.00006 -0.00006 1.01567 D25 3.07423 0.00000 0.00000 -0.00008 -0.00008 3.07414 D26 1.01305 0.00000 0.00000 -0.00007 -0.00007 1.01298 D27 -1.05259 0.00000 0.00000 -0.00006 -0.00006 -1.05265 D28 -3.03235 0.00000 0.00000 -0.00002 -0.00002 -3.03237 D29 -0.93582 0.00000 0.00000 -0.00001 -0.00001 -0.93583 D30 1.14531 0.00000 0.00000 -0.00002 -0.00002 1.14529 D31 1.08913 0.00000 0.00000 -0.00004 -0.00004 1.08909 D32 -3.09753 0.00000 0.00000 -0.00003 -0.00003 -3.09756 D33 -1.01640 0.00000 0.00000 -0.00004 -0.00004 -1.01643 D34 -0.97581 0.00000 0.00000 -0.00004 -0.00004 -0.97584 D35 1.12073 0.00000 0.00000 -0.00003 -0.00003 1.12070 D36 -3.08133 0.00000 0.00000 -0.00003 -0.00003 -3.08136 D37 -0.94484 0.00000 0.00000 0.00004 0.00004 -0.94479 D38 1.19075 0.00000 0.00000 0.00005 0.00005 1.19080 D39 -3.09368 0.00000 0.00000 0.00002 0.00002 -3.09366 D40 1.10431 0.00000 0.00000 0.00003 0.00003 1.10434 D41 -3.04328 0.00000 0.00000 0.00004 0.00004 -3.04324 D42 -1.04453 0.00000 0.00000 0.00001 0.00001 -1.04452 D43 -3.13338 0.00000 0.00000 0.00002 0.00002 -3.13336 D44 -0.99779 0.00000 0.00000 0.00003 0.00003 -0.99776 D45 1.00096 0.00000 0.00000 0.00000 0.00000 1.00096 D46 1.09759 0.00000 0.00000 -0.00005 -0.00005 1.09754 D47 -3.09006 0.00000 0.00000 -0.00005 -0.00005 -3.09011 D48 -1.00826 0.00000 0.00000 -0.00005 -0.00005 -1.00831 D49 -3.02236 0.00000 0.00000 -0.00004 -0.00004 -3.02240 D50 -0.92682 0.00000 0.00000 -0.00003 -0.00003 -0.92686 D51 1.15498 0.00000 0.00000 -0.00003 -0.00003 1.15495 D52 -0.96640 0.00000 0.00000 -0.00005 -0.00005 -0.96645 D53 1.12913 0.00000 0.00000 -0.00004 -0.00004 1.12909 D54 -3.07225 0.00000 0.00000 -0.00004 -0.00004 -3.07229 D55 0.92435 0.00000 0.00000 0.00005 0.00005 0.92441 D56 -1.18576 0.00001 0.00000 0.00012 0.00012 -1.18563 D57 3.05457 0.00000 0.00000 0.00004 0.00004 3.05461 D58 -1.20405 0.00000 0.00000 0.00006 0.00006 -1.20400 D59 2.96902 0.00001 0.00000 0.00013 0.00013 2.96915 D60 0.92617 0.00000 0.00000 0.00004 0.00004 0.92621 D61 3.07632 0.00000 0.00000 0.00008 0.00008 3.07640 D62 0.96622 0.00001 0.00000 0.00015 0.00015 0.96636 D63 -1.07664 0.00000 0.00000 0.00006 0.00006 -1.07658 D64 -0.88930 0.00000 0.00000 -0.00009 -0.00009 -0.88939 D65 -2.92333 0.00000 0.00000 -0.00008 -0.00008 -2.92341 D66 1.31131 0.00000 0.00000 -0.00008 -0.00008 1.31123 D67 1.22711 0.00000 0.00000 -0.00011 -0.00011 1.22700 D68 -0.80692 0.00000 0.00000 -0.00009 -0.00009 -0.80701 D69 -2.85547 0.00000 0.00000 -0.00010 -0.00010 -2.85556 D70 -2.99262 0.00000 0.00000 -0.00012 -0.00012 -2.99274 D71 1.25654 0.00000 0.00000 -0.00011 -0.00011 1.25643 D72 -0.79201 0.00000 0.00000 -0.00011 -0.00011 -0.79212 D73 -1.01702 0.00000 0.00000 0.00019 0.00019 -1.01683 D74 1.08386 0.00000 0.00000 0.00018 0.00018 1.08405 D75 -3.09354 0.00000 0.00000 0.00018 0.00018 -3.09336 D76 -3.12752 0.00000 0.00000 0.00023 0.00023 -3.12729 D77 -1.02664 0.00000 0.00000 0.00023 0.00023 -1.02641 D78 1.07914 0.00000 0.00000 0.00023 0.00023 1.07937 D79 1.04539 0.00000 0.00000 0.00028 0.00028 1.04567 D80 -3.13692 0.00000 0.00000 0.00028 0.00028 -3.13664 D81 -1.03113 0.00000 0.00000 0.00027 0.00027 -1.03086 D82 -0.95395 0.00000 0.00000 -0.00015 -0.00015 -0.95410 D83 1.13577 0.00000 0.00000 -0.00015 -0.00015 1.13562 D84 -3.06597 0.00000 0.00000 -0.00015 -0.00015 -3.06612 D85 1.15869 0.00000 0.00000 -0.00017 -0.00017 1.15852 D86 -3.03478 0.00000 0.00000 -0.00017 -0.00017 -3.03494 D87 -0.95333 0.00000 0.00000 -0.00017 -0.00017 -0.95350 D88 -3.03304 0.00000 0.00000 -0.00023 -0.00023 -3.03327 D89 -0.94332 0.00000 0.00000 -0.00023 -0.00023 -0.94356 D90 1.13813 0.00000 0.00000 -0.00023 -0.00023 1.13789 D91 1.20727 0.00000 0.00000 -0.00023 -0.00023 1.20704 D92 -2.95946 0.00000 0.00000 -0.00024 -0.00024 -2.95970 D93 -0.88085 0.00000 0.00000 -0.00022 -0.00022 -0.88106 D94 -0.99472 0.00000 0.00000 -0.00020 -0.00020 -0.99491 D95 1.12174 0.00000 0.00000 -0.00020 -0.00020 1.12154 D96 -3.08284 0.00000 0.00000 -0.00018 -0.00018 -3.08302 D97 -3.04870 0.00000 0.00000 -0.00016 -0.00016 -3.04886 D98 -0.93224 0.00000 0.00000 -0.00016 -0.00016 -0.93240 D99 1.14637 0.00000 0.00000 -0.00014 -0.00014 1.14623 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-7.279317D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5452 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5471 -DE/DX = 0.0 ! ! R6 R(2,27) 1.1019 -DE/DX = 0.0 ! ! R7 R(2,28) 1.5359 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5422 -DE/DX = 0.0 ! ! R9 R(3,22) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,23) 1.5363 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5485 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1003 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5639 -DE/DX = 0.0 ! ! R15 R(5,12) 1.5458 -DE/DX = 0.0 ! ! R16 R(5,16) 1.5418 -DE/DX = 0.0 ! ! R17 R(6,7) 1.1009 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5415 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0957 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0966 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0971 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0937 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0972 -DE/DX = 0.0 ! ! R25 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R26 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R27 R(16,19) 1.0977 -DE/DX = 0.0 ! ! R28 R(23,24) 1.0948 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0967 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0982 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0948 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0967 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4791 -DE/DX = 0.0 ! ! A2 A(2,1,32) 108.3338 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.2347 -DE/DX = 0.0 ! ! A4 A(6,1,32) 109.7533 -DE/DX = 0.0 ! ! A5 A(6,1,33) 108.984 -DE/DX = 0.0 ! ! A6 A(32,1,33) 105.6888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3404 -DE/DX = 0.0 ! ! A8 A(1,2,27) 108.3287 -DE/DX = 0.0 ! ! A9 A(1,2,28) 110.0108 -DE/DX = 0.0 ! ! A10 A(3,2,27) 107.293 -DE/DX = 0.0 ! ! A11 A(3,2,28) 113.0621 -DE/DX = 0.0 ! ! A12 A(27,2,28) 107.6269 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5323 -DE/DX = 0.0 ! ! A14 A(2,3,22) 107.3306 -DE/DX = 0.0 ! ! A15 A(2,3,23) 113.0405 -DE/DX = 0.0 ! ! A16 A(4,3,22) 108.4541 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.8167 -DE/DX = 0.0 ! ! A18 A(22,3,23) 107.4924 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.5983 -DE/DX = 0.0 ! ! A20 A(3,4,20) 108.143 -DE/DX = 0.0 ! ! A21 A(3,4,21) 109.2003 -DE/DX = 0.0 ! ! A22 A(5,4,20) 108.9151 -DE/DX = 0.0 ! ! A23 A(5,4,21) 108.8599 -DE/DX = 0.0 ! ! A24 A(20,4,21) 105.6663 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.7109 -DE/DX = 0.0 ! ! A26 A(4,5,12) 110.272 -DE/DX = 0.0 ! ! A27 A(4,5,16) 108.8002 -DE/DX = 0.0 ! ! A28 A(6,5,12) 109.673 -DE/DX = 0.0 ! ! A29 A(6,5,16) 111.3617 -DE/DX = 0.0 ! ! A30 A(12,5,16) 106.986 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.9285 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.1881 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.7766 -DE/DX = 0.0 ! ! A34 A(5,6,7) 106.8989 -DE/DX = 0.0 ! ! A35 A(5,6,8) 114.2661 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3556 -DE/DX = 0.0 ! ! A37 A(6,8,9) 112.7302 -DE/DX = 0.0 ! ! A38 A(6,8,10) 111.7898 -DE/DX = 0.0 ! ! A39 A(6,8,11) 109.953 -DE/DX = 0.0 ! ! A40 A(9,8,10) 107.5204 -DE/DX = 0.0 ! ! A41 A(9,8,11) 107.272 -DE/DX = 0.0 ! ! A42 A(10,8,11) 107.3224 -DE/DX = 0.0 ! ! A43 A(5,12,13) 110.4836 -DE/DX = 0.0 ! ! A44 A(5,12,14) 113.1393 -DE/DX = 0.0 ! ! A45 A(5,12,15) 110.5862 -DE/DX = 0.0 ! ! A46 A(13,12,14) 107.3388 -DE/DX = 0.0 ! ! A47 A(13,12,15) 107.5651 -DE/DX = 0.0 ! ! A48 A(14,12,15) 107.4999 -DE/DX = 0.0 ! ! A49 A(5,16,17) 112.2561 -DE/DX = 0.0 ! ! A50 A(5,16,18) 110.4027 -DE/DX = 0.0 ! ! A51 A(5,16,19) 111.2209 -DE/DX = 0.0 ! ! A52 A(17,16,18) 107.3474 -DE/DX = 0.0 ! ! A53 A(17,16,19) 107.9014 -DE/DX = 0.0 ! ! A54 A(18,16,19) 107.5079 -DE/DX = 0.0 ! ! A55 A(3,23,24) 112.2575 -DE/DX = 0.0 ! ! A56 A(3,23,25) 110.7445 -DE/DX = 0.0 ! ! A57 A(3,23,26) 110.973 -DE/DX = 0.0 ! ! A58 A(24,23,25) 107.4238 -DE/DX = 0.0 ! ! A59 A(24,23,26) 107.7617 -DE/DX = 0.0 ! ! A60 A(25,23,26) 107.474 -DE/DX = 0.0 ! ! A61 A(2,28,29) 112.3007 -DE/DX = 0.0 ! ! A62 A(2,28,30) 110.75 -DE/DX = 0.0 ! ! A63 A(2,28,31) 110.9394 -DE/DX = 0.0 ! ! A64 A(29,28,30) 107.4429 -DE/DX = 0.0 ! ! A65 A(29,28,31) 107.7424 -DE/DX = 0.0 ! ! A66 A(30,28,31) 107.4577 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.266 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 61.9133 -DE/DX = 0.0 ! ! D3 D(6,1,2,28) 179.3095 -DE/DX = 0.0 ! ! D4 D(32,1,2,3) 67.5592 -DE/DX = 0.0 ! ! D5 D(32,1,2,27) -175.2615 -DE/DX = 0.0 ! ! D6 D(32,1,2,28) -57.8653 -DE/DX = 0.0 ! ! D7 D(33,1,2,3) -177.7743 -DE/DX = 0.0 ! ! D8 D(33,1,2,27) -60.5949 -DE/DX = 0.0 ! ! D9 D(33,1,2,28) 56.8012 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.8027 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.1658 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -73.2002 -DE/DX = 0.0 ! ! D13 D(32,1,6,5) -67.2515 -DE/DX = 0.0 ! ! D14 D(32,1,6,7) 49.1116 -DE/DX = 0.0 ! ! D15 D(32,1,6,8) 164.7456 -DE/DX = 0.0 ! ! D16 D(33,1,6,5) 177.4469 -DE/DX = 0.0 ! ! D17 D(33,1,6,7) -66.1899 -DE/DX = 0.0 ! ! D18 D(33,1,6,8) 49.4441 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.4648 -DE/DX = 0.0 ! ! D20 D(1,2,3,22) -65.6321 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) 176.0158 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) -65.3538 -DE/DX = 0.0 ! ! D23 D(27,2,3,22) 176.5493 -DE/DX = 0.0 ! ! D24 D(27,2,3,23) 58.1972 -DE/DX = 0.0 ! ! D25 D(28,2,3,4) 176.1402 -DE/DX = 0.0 ! ! D26 D(28,2,3,22) 58.0433 -DE/DX = 0.0 ! ! D27 D(28,2,3,23) -60.3088 -DE/DX = 0.0 ! ! D28 D(1,2,28,29) -173.7411 -DE/DX = 0.0 ! ! D29 D(1,2,28,30) -53.6186 -DE/DX = 0.0 ! ! D30 D(1,2,28,31) 65.6214 -DE/DX = 0.0 ! ! D31 D(3,2,28,29) 62.4024 -DE/DX = 0.0 ! ! D32 D(3,2,28,30) -177.4751 -DE/DX = 0.0 ! ! D33 D(3,2,28,31) -58.2351 -DE/DX = 0.0 ! ! D34 D(27,2,28,29) -55.9095 -DE/DX = 0.0 ! ! D35 D(27,2,28,30) 64.213 -DE/DX = 0.0 ! ! D36 D(27,2,28,31) -176.547 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.1351 -DE/DX = 0.0 ! ! D38 D(2,3,4,20) 68.2252 -DE/DX = 0.0 ! ! D39 D(2,3,4,21) -177.2547 -DE/DX = 0.0 ! ! D40 D(22,3,4,5) 63.2725 -DE/DX = 0.0 ! ! D41 D(22,3,4,20) -174.3672 -DE/DX = 0.0 ! ! D42 D(22,3,4,21) -59.8471 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) -179.5293 -DE/DX = 0.0 ! ! D44 D(23,3,4,20) -57.169 -DE/DX = 0.0 ! ! D45 D(23,3,4,21) 57.3511 -DE/DX = 0.0 ! ! D46 D(2,3,23,24) 62.8872 -DE/DX = 0.0 ! ! D47 D(2,3,23,25) -177.0477 -DE/DX = 0.0 ! ! D48 D(2,3,23,26) -57.7691 -DE/DX = 0.0 ! ! D49 D(4,3,23,24) -173.1683 -DE/DX = 0.0 ! ! D50 D(4,3,23,25) -53.1031 -DE/DX = 0.0 ! ! D51 D(4,3,23,26) 66.1755 -DE/DX = 0.0 ! ! D52 D(22,3,23,24) -55.3707 -DE/DX = 0.0 ! ! D53 D(22,3,23,25) 64.6945 -DE/DX = 0.0 ! ! D54 D(22,3,23,26) -176.0269 -DE/DX = 0.0 ! ! D55 D(3,4,5,6) 52.9614 -DE/DX = 0.0 ! ! D56 D(3,4,5,12) -67.9389 -DE/DX = 0.0 ! ! D57 D(3,4,5,16) 175.0141 -DE/DX = 0.0 ! ! D58 D(20,4,5,6) -68.9872 -DE/DX = 0.0 ! ! D59 D(20,4,5,12) 170.1125 -DE/DX = 0.0 ! ! D60 D(20,4,5,16) 53.0655 -DE/DX = 0.0 ! ! D61 D(21,4,5,6) 176.2604 -DE/DX = 0.0 ! ! D62 D(21,4,5,12) 55.3601 -DE/DX = 0.0 ! ! D63 D(21,4,5,16) -61.6869 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) -50.953 -DE/DX = 0.0 ! ! D65 D(4,5,6,7) -167.4943 -DE/DX = 0.0 ! ! D66 D(4,5,6,8) 75.1324 -DE/DX = 0.0 ! ! D67 D(12,5,6,1) 70.3085 -DE/DX = 0.0 ! ! D68 D(12,5,6,7) -46.2329 -DE/DX = 0.0 ! ! D69 D(12,5,6,8) -163.6062 -DE/DX = 0.0 ! ! D70 D(16,5,6,1) -171.4643 -DE/DX = 0.0 ! ! D71 D(16,5,6,7) 71.9944 -DE/DX = 0.0 ! ! D72 D(16,5,6,8) -45.3789 -DE/DX = 0.0 ! ! D73 D(4,5,12,13) -58.2708 -DE/DX = 0.0 ! ! D74 D(4,5,12,14) 62.1008 -DE/DX = 0.0 ! ! D75 D(4,5,12,15) -177.2467 -DE/DX = 0.0 ! ! D76 D(6,5,12,13) -179.1938 -DE/DX = 0.0 ! ! D77 D(6,5,12,14) -58.8221 -DE/DX = 0.0 ! ! D78 D(6,5,12,15) 61.8303 -DE/DX = 0.0 ! ! D79 D(16,5,12,13) 59.8963 -DE/DX = 0.0 ! ! D80 D(16,5,12,14) -179.732 -DE/DX = 0.0 ! ! D81 D(16,5,12,15) -59.0796 -DE/DX = 0.0 ! ! D82 D(4,5,16,17) -54.6572 -DE/DX = 0.0 ! ! D83 D(4,5,16,18) 65.0748 -DE/DX = 0.0 ! ! D84 D(4,5,16,19) -175.667 -DE/DX = 0.0 ! ! D85 D(6,5,16,17) 66.3882 -DE/DX = 0.0 ! ! D86 D(6,5,16,18) -173.8798 -DE/DX = 0.0 ! ! D87 D(6,5,16,19) -54.6216 -DE/DX = 0.0 ! ! D88 D(12,5,16,17) -173.7804 -DE/DX = 0.0 ! ! D89 D(12,5,16,18) -54.0484 -DE/DX = 0.0 ! ! D90 D(12,5,16,19) 65.2098 -DE/DX = 0.0 ! ! D91 D(1,6,8,9) 69.1716 -DE/DX = 0.0 ! ! D92 D(1,6,8,10) -169.5644 -DE/DX = 0.0 ! ! D93 D(1,6,8,11) -50.4689 -DE/DX = 0.0 ! ! D94 D(5,6,8,9) -56.993 -DE/DX = 0.0 ! ! D95 D(5,6,8,10) 64.271 -DE/DX = 0.0 ! ! D96 D(5,6,8,11) -176.6335 -DE/DX = 0.0 ! ! D97 D(7,6,8,9) -174.6776 -DE/DX = 0.0 ! ! D98 D(7,6,8,10) -53.4135 -DE/DX = 0.0 ! ! D99 D(7,6,8,11) 65.682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C11H22\BESSELMAN\23-Jun-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C11H22 pentamethylcyclohexane\\0,1\C,0.0037049268,0.003057978,0.00 30752257\C,-0.0023838192,-0.0139692521,1.544792298\C,1.4459256593,0.00 38131061,2.0885173075\C,2.2425609005,1.1691495738,1.467485523\C,2.2551 021223,1.2212390793,-0.0800623383\C,0.7884316553,1.1787092839,-0.62115 16976\H,0.8520904355,0.9890086997,-1.7036754182\C,0.0140468812,2.50139 73649,-0.4570501591\H,-0.0302857202,2.8396500148,0.5841723875\H,0.4590 751578,3.3085461126,-1.0469884106\H,-1.0189588682,2.3755989216,-0.8027 744596\C,3.0547426664,0.0272739748,-0.6496671382\H,4.0828038441,0.0361 378736,-0.2668325573\H,2.6197432615,-0.9428954071,-0.3931328645\H,3.10 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A. LINCOLN Job cpu time: 0 days 0 hours 30 minutes 48.8 seconds. File lengths (MBytes): RWF= 172 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:06:25 2019.