Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385197/Gau-16560.inp" -scrdir="/scratch/webmo-13362/385197/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16561. 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; ------------------------------------- C8H18O (3R,4R)-3,4-dimethyl-3-hexanol ------------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 O 2 B19 1 A18 3 D17 0 H 20 B20 2 A19 1 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54575 B2 1.55935 B3 1.54643 B4 1.53634 B5 1.11493 B6 1.11313 B7 1.11439 B8 1.11504 B9 1.11508 B10 1.54113 B11 1.11269 B12 1.11301 B13 1.11253 B14 1.1172 B15 1.54383 B16 1.11392 B17 1.11312 B18 1.11347 B19 1.41554 B20 0.94207 B21 1.53618 B22 1.1141 B23 1.11356 B24 1.11491 B25 1.1144 B26 1.11457 A1 112.90844 A2 113.35896 A3 114.09157 A4 110.79228 A5 112.17224 A6 111.28902 A7 109.94512 A8 110.00399 A9 113.1424 A10 111.74474 A11 111.7894 A12 112.41905 A13 106.04209 A14 111.01492 A15 111.2919 A16 111.90421 A17 111.97291 A18 107.4476 A19 107.65253 A20 114.95233 A21 111.62794 A22 111.92798 A23 110.75198 A24 109.65869 A25 109.39219 D1 -57.75966 D2 -163.47685 D3 175.24566 D4 -65.55538 D5 55.79641 D6 -43.38943 D7 74.11405 D8 68.94048 D9 173.43675 D10 -66.42786 D11 55.2652 D12 -174.36932 D13 125.52484 D14 -172.22105 D15 -50.94898 D16 68.92227 D17 -118.52962 D18 173.47899 D19 178.86846 D20 -55.46149 D21 66.07784 D22 -174.92222 D23 -58.93073 D24 58.0789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 estimate D2E/DX2 ! ! R2 R(1,22) 1.5362 estimate D2E/DX2 ! ! R3 R(1,26) 1.1144 estimate D2E/DX2 ! ! R4 R(1,27) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.5593 estimate D2E/DX2 ! ! R6 R(2,16) 1.5438 estimate D2E/DX2 ! ! R7 R(2,20) 1.4155 estimate D2E/DX2 ! ! R8 R(3,4) 1.5464 estimate D2E/DX2 ! ! R9 R(3,11) 1.5411 estimate D2E/DX2 ! ! R10 R(3,15) 1.1172 estimate D2E/DX2 ! ! R11 R(4,5) 1.5363 estimate D2E/DX2 ! ! R12 R(4,9) 1.115 estimate D2E/DX2 ! ! R13 R(4,10) 1.1151 estimate D2E/DX2 ! ! R14 R(5,6) 1.1149 estimate D2E/DX2 ! ! R15 R(5,7) 1.1131 estimate D2E/DX2 ! ! R16 R(5,8) 1.1144 estimate D2E/DX2 ! ! R17 R(11,12) 1.1127 estimate D2E/DX2 ! ! R18 R(11,13) 1.113 estimate D2E/DX2 ! ! R19 R(11,14) 1.1125 estimate D2E/DX2 ! ! R20 R(16,17) 1.1139 estimate D2E/DX2 ! ! R21 R(16,18) 1.1131 estimate D2E/DX2 ! ! R22 R(16,19) 1.1135 estimate D2E/DX2 ! ! R23 R(20,21) 0.9421 estimate D2E/DX2 ! ! R24 R(22,23) 1.1141 estimate D2E/DX2 ! ! R25 R(22,24) 1.1136 estimate D2E/DX2 ! ! R26 R(22,25) 1.1149 estimate D2E/DX2 ! ! A1 A(2,1,22) 114.9523 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.6587 estimate D2E/DX2 ! ! A3 A(2,1,27) 109.3922 estimate D2E/DX2 ! ! A4 A(22,1,26) 108.244 estimate D2E/DX2 ! ! A5 A(22,1,27) 107.3198 estimate D2E/DX2 ! ! A6 A(26,1,27) 106.9601 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9084 estimate D2E/DX2 ! ! A8 A(1,2,16) 111.0149 estimate D2E/DX2 ! ! A9 A(1,2,20) 107.4476 estimate D2E/DX2 ! ! A10 A(3,2,16) 111.1023 estimate D2E/DX2 ! ! A11 A(3,2,20) 107.6372 estimate D2E/DX2 ! ! A12 A(16,2,20) 106.3857 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.359 estimate D2E/DX2 ! ! A14 A(2,3,11) 113.1424 estimate D2E/DX2 ! ! A15 A(2,3,15) 106.0421 estimate D2E/DX2 ! ! A16 A(4,3,11) 110.4059 estimate D2E/DX2 ! ! A17 A(4,3,15) 106.5958 estimate D2E/DX2 ! ! A18 A(11,3,15) 106.758 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.0916 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.9451 estimate D2E/DX2 ! ! A21 A(3,4,10) 110.004 estimate D2E/DX2 ! ! A22 A(5,4,9) 106.9154 estimate D2E/DX2 ! ! A23 A(5,4,10) 108.6701 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.9311 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.7923 estimate D2E/DX2 ! ! A26 A(4,5,7) 112.1722 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.289 estimate D2E/DX2 ! ! A28 A(6,5,7) 106.761 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.4206 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.1749 estimate D2E/DX2 ! ! A31 A(3,11,12) 111.7447 estimate D2E/DX2 ! ! A32 A(3,11,13) 111.7894 estimate D2E/DX2 ! ! A33 A(3,11,14) 112.4191 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.1867 estimate D2E/DX2 ! ! A35 A(12,11,14) 105.3126 estimate D2E/DX2 ! ! A36 A(13,11,14) 108.0229 estimate D2E/DX2 ! ! A37 A(2,16,17) 111.2919 estimate D2E/DX2 ! ! A38 A(2,16,18) 111.9042 estimate D2E/DX2 ! ! A39 A(2,16,19) 111.9729 estimate D2E/DX2 ! ! A40 A(17,16,18) 108.2576 estimate D2E/DX2 ! ! A41 A(17,16,19) 106.3286 estimate D2E/DX2 ! ! A42 A(18,16,19) 106.7948 estimate D2E/DX2 ! ! A43 A(2,20,21) 107.6525 estimate D2E/DX2 ! ! A44 A(1,22,23) 111.6279 estimate D2E/DX2 ! ! A45 A(1,22,24) 111.928 estimate D2E/DX2 ! ! A46 A(1,22,25) 110.752 estimate D2E/DX2 ! ! A47 A(23,22,24) 108.2664 estimate D2E/DX2 ! ! A48 A(23,22,25) 107.2741 estimate D2E/DX2 ! ! A49 A(24,22,25) 106.7525 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 178.8685 estimate D2E/DX2 ! ! D2 D(22,1,2,16) -55.6067 estimate D2E/DX2 ! ! D3 D(22,1,2,20) 60.3388 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -58.9307 estimate D2E/DX2 ! ! D5 D(26,1,2,16) 66.5941 estimate D2E/DX2 ! ! D6 D(26,1,2,20) -177.4604 estimate D2E/DX2 ! ! D7 D(27,1,2,3) 58.0789 estimate D2E/DX2 ! ! D8 D(27,1,2,16) -176.3963 estimate D2E/DX2 ! ! D9 D(27,1,2,20) -60.4507 estimate D2E/DX2 ! ! D10 D(2,1,22,23) -55.4615 estimate D2E/DX2 ! ! D11 D(2,1,22,24) 66.0778 estimate D2E/DX2 ! ! D12 D(2,1,22,25) -174.9222 estimate D2E/DX2 ! ! D13 D(26,1,22,23) -178.4224 estimate D2E/DX2 ! ! D14 D(26,1,22,24) -56.8831 estimate D2E/DX2 ! ! D15 D(26,1,22,25) 62.1168 estimate D2E/DX2 ! ! D16 D(27,1,22,23) 66.4567 estimate D2E/DX2 ! ! D17 D(27,1,22,24) -172.0039 estimate D2E/DX2 ! ! D18 D(27,1,22,25) -53.004 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.7597 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 68.9405 estimate D2E/DX2 ! ! D21 D(1,2,3,15) -174.3693 estimate D2E/DX2 ! ! D22 D(16,2,3,4) 176.7627 estimate D2E/DX2 ! ! D23 D(16,2,3,11) -56.5372 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 60.153 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 60.6595 estimate D2E/DX2 ! ! D26 D(20,2,3,11) -172.6404 estimate D2E/DX2 ! ! D27 D(20,2,3,15) -55.9502 estimate D2E/DX2 ! ! D28 D(1,2,16,17) -172.221 estimate D2E/DX2 ! ! D29 D(1,2,16,18) -50.949 estimate D2E/DX2 ! ! D30 D(1,2,16,19) 68.9223 estimate D2E/DX2 ! ! D31 D(3,2,16,17) -45.6925 estimate D2E/DX2 ! ! D32 D(3,2,16,18) 75.5796 estimate D2E/DX2 ! ! D33 D(3,2,16,19) -164.5492 estimate D2E/DX2 ! ! D34 D(20,2,16,17) 71.1791 estimate D2E/DX2 ! ! D35 D(20,2,16,18) -167.5488 estimate D2E/DX2 ! ! D36 D(20,2,16,19) -47.6775 estimate D2E/DX2 ! ! D37 D(1,2,20,21) 173.479 estimate D2E/DX2 ! ! D38 D(3,2,20,21) 51.603 estimate D2E/DX2 ! ! D39 D(16,2,20,21) -67.5586 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -163.4769 estimate D2E/DX2 ! ! D41 D(2,3,4,9) -43.3894 estimate D2E/DX2 ! ! D42 D(2,3,4,10) 74.1141 estimate D2E/DX2 ! ! D43 D(11,3,4,5) 68.3939 estimate D2E/DX2 ! ! D44 D(11,3,4,9) -171.5187 estimate D2E/DX2 ! ! D45 D(11,3,4,10) -54.0152 estimate D2E/DX2 ! ! D46 D(15,3,4,5) -47.1931 estimate D2E/DX2 ! ! D47 D(15,3,4,9) 72.8943 estimate D2E/DX2 ! ! D48 D(15,3,4,10) -169.6022 estimate D2E/DX2 ! ! D49 D(2,3,11,12) 173.4368 estimate D2E/DX2 ! ! D50 D(2,3,11,13) -66.4279 estimate D2E/DX2 ! ! D51 D(2,3,11,14) 55.2652 estimate D2E/DX2 ! ! D52 D(4,3,11,12) -58.3157 estimate D2E/DX2 ! ! D53 D(4,3,11,13) 61.8197 estimate D2E/DX2 ! ! D54 D(4,3,11,14) -176.4872 estimate D2E/DX2 ! ! D55 D(15,3,11,12) 57.1696 estimate D2E/DX2 ! ! D56 D(15,3,11,13) 177.305 estimate D2E/DX2 ! ! D57 D(15,3,11,14) -61.002 estimate D2E/DX2 ! ! D58 D(3,4,5,6) 175.2457 estimate D2E/DX2 ! ! D59 D(3,4,5,7) -65.5554 estimate D2E/DX2 ! ! D60 D(3,4,5,8) 55.7964 estimate D2E/DX2 ! ! D61 D(9,4,5,6) 53.473 estimate D2E/DX2 ! ! D62 D(9,4,5,7) 172.6719 estimate D2E/DX2 ! ! D63 D(9,4,5,8) -65.9763 estimate D2E/DX2 ! ! D64 D(10,4,5,6) -61.6181 estimate D2E/DX2 ! ! D65 D(10,4,5,7) 57.5808 estimate D2E/DX2 ! ! D66 D(10,4,5,8) 178.9326 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 151 maximum allowed number of steps= 162. 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 1.545754 3 6 0 1.436360 0.000000 2.152746 4 6 0 2.295953 -1.200789 1.693793 5 6 0 3.539544 -1.449618 2.560914 6 1 0 4.070402 -2.374444 2.235417 7 1 0 4.274163 -0.616270 2.490782 8 1 0 3.265422 -1.582052 3.632910 9 1 0 1.688913 -2.135697 1.721292 10 1 0 2.620874 -1.055542 0.637035 11 6 0 2.192498 1.322462 1.919458 12 1 0 3.165055 1.342067 2.459680 13 1 0 2.411959 1.488187 0.840955 14 1 0 1.629539 2.205173 2.295768 15 1 0 1.304812 -0.105346 3.257158 16 6 0 -0.837385 1.172895 2.099388 17 1 0 -0.728173 1.261692 3.204382 18 1 0 -0.545459 2.144305 1.640926 19 1 0 -1.924904 1.037954 1.902141 20 8 0 -0.644977 -1.186436 1.970182 21 1 0 -0.557846 -1.239620 2.906708 22 6 0 -1.392521 -0.027505 -0.648060 23 1 0 -1.995566 -0.892704 -0.288920 24 1 0 -1.964802 0.905637 -0.443714 25 1 0 -1.310780 -0.118185 -1.756268 26 1 0 0.541592 0.898898 -0.374903 27 1 0 0.555898 -0.892354 -0.370075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545754 0.000000 3 C 2.587943 1.559349 0.000000 4 C 3.095518 2.595228 1.546425 0.000000 5 C 4.603047 3.957311 2.586769 1.536337 0.000000 6 H 5.215673 4.762541 3.547252 2.195334 1.114927 7 H 4.985204 4.420558 2.923556 2.211373 1.113127 8 H 5.134579 4.185939 2.835356 2.201228 1.114387 9 H 3.221253 2.728450 2.193430 1.115036 2.144879 10 H 2.896370 2.967982 2.194225 1.115083 2.168078 11 C 3.200042 2.587587 1.541127 2.535434 3.148082 12 H 4.227143 3.557243 2.209918 2.794287 2.818510 13 H 2.956257 2.920444 2.210722 2.823364 3.586141 14 H 3.576135 2.842658 2.218234 3.522366 4.132302 15 H 3.510372 2.154654 1.117197 2.150922 2.699232 16 C 2.546434 1.543829 2.558994 3.951796 5.123289 17 H 3.519967 2.207521 2.717169 4.182228 5.096927 18 H 2.754670 2.214639 2.964391 4.389314 5.518144 19 H 2.898403 2.215765 3.526790 4.782365 6.040049 20 O 2.388565 1.415544 2.402691 2.953923 4.234199 21 H 3.208863 1.923550 2.466166 3.101103 4.117315 22 C 1.536182 2.598595 3.980935 4.523905 6.053527 23 H 2.205148 2.853985 4.305435 4.737426 6.250532 24 H 2.208508 2.939151 4.373750 5.211526 6.698719 25 H 2.194673 3.554640 4.779240 5.107198 6.628455 26 H 1.114402 2.188667 2.828009 3.430156 4.808561 27 H 1.114573 2.185342 2.817115 2.717071 4.219405 6 7 8 9 10 6 H 0.000000 7 H 1.788269 0.000000 8 H 1.796904 1.804092 0.000000 9 H 2.448023 3.095850 2.538934 0.000000 10 H 2.528925 2.522440 3.109329 1.791898 0.000000 11 C 4.158541 2.901452 3.538825 3.500247 2.735510 12 H 3.831763 2.250817 3.152304 3.849552 3.060506 13 H 4.428869 3.258600 4.236718 3.798726 2.560427 14 H 5.189831 3.872029 4.336720 4.379121 3.790304 15 H 3.720383 3.108926 2.483112 2.574634 3.082197 16 C 6.057103 5.429754 5.174404 4.179943 4.366230 17 H 6.098090 5.390671 4.921313 4.425394 4.814245 18 H 6.486809 5.618878 5.690040 4.828798 4.612210 19 H 6.906463 6.442933 6.066258 4.812945 5.162104 20 O 4.869960 4.979362 4.267598 2.531814 3.529900 21 H 4.812395 4.889772 3.906663 2.693714 3.910187 22 C 6.608033 6.504636 6.514580 4.421938 4.337703 23 H 6.735265 6.863866 6.598026 4.377370 4.711202 24 H 7.372948 7.060606 7.082563 5.223657 5.103201 25 H 7.069750 7.033997 7.219956 5.016167 4.697279 26 H 5.475494 4.943680 5.443981 3.862530 3.027749 27 H 4.619190 4.699598 4.882734 2.683922 2.303264 11 12 13 14 15 11 C 0.000000 12 H 1.112695 0.000000 13 H 1.113013 1.791305 0.000000 14 H 1.112525 1.769075 1.800759 0.000000 15 H 2.148503 2.488268 3.098897 2.523533 0.000000 16 C 3.038904 4.022183 3.498758 2.681395 2.750153 17 H 3.191401 3.964626 3.936689 2.697136 2.450430 18 H 2.872180 3.883537 3.133172 2.272255 3.331162 19 H 4.127257 5.129426 4.487450 3.761836 3.684328 20 O 3.787929 4.598834 4.215877 4.096638 2.574245 21 H 3.886299 4.552465 4.530785 4.126076 2.208821 22 C 4.611607 5.683773 4.357586 4.773240 4.746830 23 H 5.227214 6.259473 5.135322 5.423914 4.907860 24 H 4.800153 5.910634 4.598454 4.702430 5.040726 25 H 5.278198 6.319782 4.815058 5.519281 5.654726 26 H 2.858144 3.887649 2.307346 3.165828 3.844851 27 H 3.581317 4.450601 3.252466 4.225411 3.786433 16 17 18 19 20 16 C 0.000000 17 H 1.113922 0.000000 18 H 1.113124 1.804656 0.000000 19 H 1.113469 1.782710 1.787488 0.000000 20 O 2.370688 2.742900 3.348455 2.567246 0.000000 21 H 2.559323 2.524714 3.612935 2.839955 0.942073 22 C 3.049198 4.116393 3.267067 2.814632 2.959246 23 H 3.363346 4.295447 3.879502 2.921160 2.648379 24 H 2.794614 3.868414 2.809725 2.349922 3.456241 25 H 4.093541 5.181847 4.152770 3.885583 3.933304 26 H 2.845834 3.815128 2.606969 3.359742 3.354994 27 H 3.507811 4.366405 3.805050 3.878586 2.646769 21 22 23 24 25 21 H 0.000000 22 C 3.847373 0.000000 23 H 3.521281 1.114098 0.000000 24 H 4.219831 1.113560 1.805253 0.000000 25 H 4.854675 1.114912 1.794972 1.788506 0.000000 26 H 4.068291 2.161858 3.107153 2.507348 2.524660 27 H 3.478264 2.149785 2.552754 3.097115 2.450583 26 27 26 H 0.000000 27 H 1.791315 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297114 -0.529006 -0.895495 2 6 0 -0.658644 0.143804 0.341049 3 6 0 0.864233 0.425986 0.159974 4 6 0 1.690593 -0.843988 -0.149423 5 6 0 3.202942 -0.674994 0.061701 6 1 0 3.734759 -1.642568 -0.093323 7 1 0 3.647921 0.053870 -0.652304 8 1 0 3.431022 -0.331045 1.096851 9 1 0 1.362534 -1.681237 0.509891 10 1 0 1.511082 -1.169134 -1.200835 11 6 0 1.157173 1.524412 -0.880565 12 1 0 2.237530 1.789375 -0.907248 13 1 0 0.870934 1.206916 -1.908213 14 1 0 0.626842 2.475790 -0.653975 15 1 0 1.226234 0.810215 1.144582 16 6 0 -1.420313 1.430156 0.726490 17 1 0 -0.885998 1.992423 1.525981 18 1 0 -1.557093 2.108738 -0.145212 19 1 0 -2.436372 1.209210 1.124762 20 8 0 -0.803021 -0.747582 1.431164 21 1 0 -0.327745 -0.386733 2.160136 22 6 0 -2.792295 -0.853276 -0.757159 23 1 0 -2.994612 -1.483371 0.139090 24 1 0 -3.412603 0.068534 -0.682988 25 1 0 -3.158414 -1.416246 -1.647131 26 1 0 -1.162880 0.123795 -1.788648 27 1 0 -0.768418 -1.486439 -1.110151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3233474 0.9689702 0.9114648 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3619201814 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.52D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.912148375 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0106 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13179 -10.23616 -10.18937 -10.17960 -10.17849 Alpha occ. eigenvalues -- -10.17784 -10.17733 -10.17427 -10.17096 -1.02281 Alpha occ. eigenvalues -- -0.80680 -0.76438 -0.72274 -0.69656 -0.65093 Alpha occ. eigenvalues -- -0.61860 -0.57876 -0.55112 -0.48400 -0.45855 Alpha occ. eigenvalues -- -0.44807 -0.43631 -0.41906 -0.40822 -0.39701 Alpha occ. eigenvalues -- -0.39169 -0.37426 -0.36617 -0.36499 -0.35140 Alpha occ. eigenvalues -- -0.34387 -0.33867 -0.32589 -0.31693 -0.31345 Alpha occ. eigenvalues -- -0.29393 -0.25511 Alpha virt. eigenvalues -- 0.06874 0.09650 0.10457 0.12159 0.12739 Alpha virt. eigenvalues -- 0.13153 0.14128 0.14881 0.15707 0.16304 Alpha virt. eigenvalues -- 0.16956 0.17479 0.17882 0.18714 0.19733 Alpha virt. eigenvalues -- 0.21646 0.22072 0.22893 0.22973 0.23480 Alpha virt. eigenvalues -- 0.24986 0.26748 0.27574 0.28859 0.29705 Alpha virt. eigenvalues -- 0.30888 0.49619 0.51716 0.52570 0.53365 Alpha virt. eigenvalues -- 0.54675 0.55780 0.57918 0.58868 0.60266 Alpha virt. eigenvalues -- 0.60953 0.63751 0.66102 0.66443 0.66947 Alpha virt. eigenvalues -- 0.71369 0.72919 0.75038 0.78836 0.79648 Alpha virt. eigenvalues -- 0.82437 0.83306 0.83614 0.84369 0.86499 Alpha virt. eigenvalues -- 0.87345 0.87747 0.88397 0.89103 0.89857 Alpha virt. eigenvalues -- 0.91547 0.91650 0.92264 0.93250 0.94606 Alpha virt. eigenvalues -- 0.96956 0.97481 0.97863 0.99478 1.00613 Alpha virt. eigenvalues -- 1.02551 1.02932 1.03655 1.08085 1.10306 Alpha virt. eigenvalues -- 1.13589 1.21004 1.27499 1.30858 1.32686 Alpha virt. eigenvalues -- 1.37845 1.39970 1.49197 1.55185 1.57225 Alpha virt. eigenvalues -- 1.59061 1.65697 1.67284 1.69096 1.71590 Alpha virt. eigenvalues -- 1.77361 1.79659 1.82725 1.83310 1.88694 Alpha virt. eigenvalues -- 1.89623 1.92488 1.94661 1.96359 1.96790 Alpha virt. eigenvalues -- 1.97706 1.98912 2.03033 2.04128 2.05860 Alpha virt. eigenvalues -- 2.09409 2.12448 2.15277 2.16041 2.22530 Alpha virt. eigenvalues -- 2.25285 2.27619 2.28397 2.29566 2.32355 Alpha virt. eigenvalues -- 2.33789 2.34864 2.38964 2.40824 2.43788 Alpha virt. eigenvalues -- 2.47207 2.53489 2.56393 2.59577 2.65650 Alpha virt. eigenvalues -- 2.71746 2.78987 2.82137 2.85663 3.02178 Alpha virt. eigenvalues -- 3.86108 4.11577 4.19287 4.26756 4.28832 Alpha virt. eigenvalues -- 4.40630 4.45122 4.55681 4.69547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068502 0.379340 -0.051652 -0.009255 0.000235 0.000001 2 C 0.379340 4.623755 0.388008 -0.030058 0.003363 -0.000086 3 C -0.051652 0.388008 5.019926 0.374736 -0.037613 0.003767 4 C -0.009255 -0.030058 0.374736 5.025602 0.358488 -0.028294 5 C 0.000235 0.003363 -0.037613 0.358488 5.096058 0.370265 6 H 0.000001 -0.000086 0.003767 -0.028294 0.370265 0.580744 7 H -0.000009 0.000022 -0.004187 -0.032867 0.372050 -0.031243 8 H 0.000003 -0.000025 -0.005631 -0.035924 0.372216 -0.030494 9 H -0.001910 -0.006570 -0.037949 0.367729 -0.040854 -0.003572 10 H 0.002058 -0.005535 -0.036581 0.369482 -0.039334 -0.001849 11 C -0.004885 -0.037620 0.333219 -0.048758 -0.004664 0.000100 12 H 0.000009 0.003746 -0.023203 -0.005256 0.001745 -0.000098 13 H 0.002241 -0.005699 -0.034250 -0.005477 -0.000128 -0.000017 14 H 0.000009 -0.006289 -0.029262 0.004755 0.000053 0.000001 15 H 0.006060 -0.037838 0.352021 -0.053080 -0.006475 0.000028 16 C -0.066977 0.360948 -0.061302 0.005320 -0.000108 0.000001 17 H 0.005504 -0.027350 -0.007035 0.000034 -0.000007 0.000000 18 H -0.001821 -0.023540 -0.000118 -0.000157 0.000000 0.000000 19 H -0.006328 -0.021431 0.004539 -0.000105 0.000001 0.000000 20 O -0.056182 0.232496 -0.047141 -0.008900 0.000104 0.000001 21 H 0.009076 -0.025699 -0.005602 -0.000358 -0.000122 0.000002 22 C 0.359101 -0.031877 0.004556 0.000089 -0.000002 0.000000 23 H -0.033805 -0.006272 0.000189 -0.000010 0.000000 0.000000 24 H -0.033633 -0.005997 -0.000042 0.000003 0.000000 0.000000 25 H -0.028636 0.004017 -0.000081 -0.000001 0.000000 0.000000 26 H 0.364067 -0.031799 -0.004097 -0.000227 -0.000019 0.000000 27 H 0.364814 -0.029443 -0.008535 0.003365 -0.000042 0.000007 7 8 9 10 11 12 1 C -0.000009 0.000003 -0.001910 0.002058 -0.004885 0.000009 2 C 0.000022 -0.000025 -0.006570 -0.005535 -0.037620 0.003746 3 C -0.004187 -0.005631 -0.037949 -0.036581 0.333219 -0.023203 4 C -0.032867 -0.035924 0.367729 0.369482 -0.048758 -0.005256 5 C 0.372050 0.372216 -0.040854 -0.039334 -0.004664 0.001745 6 H -0.031243 -0.030494 -0.003572 -0.001849 0.000100 -0.000098 7 H 0.581549 -0.031827 0.004747 -0.004865 0.001267 0.003902 8 H -0.031827 0.588451 -0.003321 0.005043 -0.000236 0.000314 9 H 0.004747 -0.003321 0.589221 -0.033594 0.005622 -0.000035 10 H -0.004865 0.005043 -0.033594 0.608456 -0.007533 -0.000093 11 C 0.001267 -0.000236 0.005622 -0.007533 5.167533 0.363062 12 H 0.003902 0.000314 -0.000035 -0.000093 0.363062 0.578327 13 H 0.000249 0.000051 0.000021 0.005289 0.371358 -0.030474 14 H -0.000132 -0.000023 -0.000154 0.000022 0.367724 -0.031629 15 H -0.000097 0.006868 -0.001919 0.006081 -0.042817 -0.004594 16 C -0.000001 -0.000008 0.000526 -0.000035 -0.003017 0.000011 17 H 0.000000 0.000000 -0.000012 0.000003 -0.000750 -0.000088 18 H 0.000001 0.000000 -0.000022 -0.000006 -0.001595 0.000090 19 H 0.000000 0.000000 -0.000006 0.000002 0.000197 0.000000 20 O -0.000006 0.000019 0.015552 0.000238 0.003637 -0.000057 21 H 0.000003 0.000004 -0.000223 0.000036 -0.000037 -0.000013 22 C 0.000000 0.000000 -0.000061 -0.000032 -0.000014 0.000001 23 H 0.000000 0.000000 0.000005 0.000003 -0.000007 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000000 25 H 0.000000 0.000000 -0.000001 0.000004 -0.000002 0.000000 26 H 0.000000 0.000000 0.000122 0.000289 0.001536 0.000003 27 H 0.000004 0.000000 0.001959 0.002471 0.000311 -0.000024 13 14 15 16 17 18 1 C 0.002241 0.000009 0.006060 -0.066977 0.005504 -0.001821 2 C -0.005699 -0.006289 -0.037838 0.360948 -0.027350 -0.023540 3 C -0.034250 -0.029262 0.352021 -0.061302 -0.007035 -0.000118 4 C -0.005477 0.004755 -0.053080 0.005320 0.000034 -0.000157 5 C -0.000128 0.000053 -0.006475 -0.000108 -0.000007 0.000000 6 H -0.000017 0.000001 0.000028 0.000001 0.000000 0.000000 7 H 0.000249 -0.000132 -0.000097 -0.000001 0.000000 0.000001 8 H 0.000051 -0.000023 0.006868 -0.000008 0.000000 0.000000 9 H 0.000021 -0.000154 -0.001919 0.000526 -0.000012 -0.000022 10 H 0.005289 0.000022 0.006081 -0.000035 0.000003 -0.000006 11 C 0.371358 0.367724 -0.042817 -0.003017 -0.000750 -0.001595 12 H -0.030474 -0.031629 -0.004594 0.000011 -0.000088 0.000090 13 H 0.574517 -0.030224 0.005563 -0.000545 0.000102 0.000322 14 H -0.030224 0.577103 -0.002757 0.003801 0.000951 0.001581 15 H 0.005563 -0.002757 0.674265 -0.009761 0.006590 0.000201 16 C -0.000545 0.003801 -0.009761 5.254692 0.354960 0.341403 17 H 0.000102 0.000951 0.006590 0.354960 0.598791 -0.027591 18 H 0.000322 0.001581 0.000201 0.341403 -0.027591 0.593901 19 H -0.000021 -0.000044 -0.000134 0.361527 -0.032096 -0.027581 20 O -0.000003 0.000039 -0.003741 -0.061603 -0.000735 0.004229 21 H 0.000025 -0.000002 0.009776 -0.003913 0.003793 -0.000179 22 C -0.000092 -0.000015 -0.000143 -0.008278 0.000130 0.000134 23 H 0.000001 0.000000 -0.000004 -0.000492 -0.000038 0.000043 24 H 0.000001 -0.000003 -0.000001 0.003826 -0.000056 0.000524 25 H 0.000006 0.000000 0.000002 0.000070 -0.000002 -0.000023 26 H 0.003851 0.000023 0.000026 -0.002500 -0.000055 0.001457 27 H 0.000077 0.000005 -0.000020 0.005882 -0.000157 -0.000055 19 20 21 22 23 24 1 C -0.006328 -0.056182 0.009076 0.359101 -0.033805 -0.033633 2 C -0.021431 0.232496 -0.025699 -0.031877 -0.006272 -0.005997 3 C 0.004539 -0.047141 -0.005602 0.004556 0.000189 -0.000042 4 C -0.000105 -0.008900 -0.000358 0.000089 -0.000010 0.000003 5 C 0.000001 0.000104 -0.000122 -0.000002 0.000000 0.000000 6 H 0.000000 0.000001 0.000002 0.000000 0.000000 0.000000 7 H 0.000000 -0.000006 0.000003 0.000000 0.000000 0.000000 8 H 0.000000 0.000019 0.000004 0.000000 0.000000 0.000000 9 H -0.000006 0.015552 -0.000223 -0.000061 0.000005 0.000000 10 H 0.000002 0.000238 0.000036 -0.000032 0.000003 0.000000 11 C 0.000197 0.003637 -0.000037 -0.000014 -0.000007 -0.000008 12 H 0.000000 -0.000057 -0.000013 0.000001 0.000000 0.000000 13 H -0.000021 -0.000003 0.000025 -0.000092 0.000001 0.000001 14 H -0.000044 0.000039 -0.000002 -0.000015 0.000000 -0.000003 15 H -0.000134 -0.003741 0.009776 -0.000143 -0.000004 -0.000001 16 C 0.361527 -0.061603 -0.003913 -0.008278 -0.000492 0.003826 17 H -0.032096 -0.000735 0.003793 0.000130 -0.000038 -0.000056 18 H -0.027581 0.004229 -0.000179 0.000134 0.000043 0.000524 19 H 0.559135 0.000995 -0.000403 0.002001 0.001066 0.001000 20 O 0.000995 8.320820 0.232420 -0.002643 0.007880 -0.000075 21 H -0.000403 0.232420 0.395243 -0.000047 -0.000387 -0.000031 22 C 0.002001 -0.002643 -0.000047 5.085555 0.377493 0.373288 23 H 0.001066 0.007880 -0.000387 0.377493 0.548278 -0.029506 24 H 0.001000 -0.000075 -0.000031 0.373288 -0.029506 0.585021 25 H -0.000006 0.000064 0.000008 0.368016 -0.030406 -0.032234 26 H 0.000201 0.003089 -0.000289 -0.039263 0.004717 -0.004623 27 H -0.000097 -0.000353 -0.000160 -0.039216 -0.002866 0.004841 25 26 27 1 C -0.028636 0.364067 0.364814 2 C 0.004017 -0.031799 -0.029443 3 C -0.000081 -0.004097 -0.008535 4 C -0.000001 -0.000227 0.003365 5 C 0.000000 -0.000019 -0.000042 6 H 0.000000 0.000000 0.000007 7 H 0.000000 0.000000 0.000004 8 H 0.000000 0.000000 0.000000 9 H -0.000001 0.000122 0.001959 10 H 0.000004 0.000289 0.002471 11 C -0.000002 0.001536 0.000311 12 H 0.000000 0.000003 -0.000024 13 H 0.000006 0.003851 0.000077 14 H 0.000000 0.000023 0.000005 15 H 0.000002 0.000026 -0.000020 16 C 0.000070 -0.002500 0.005882 17 H -0.000002 -0.000055 -0.000157 18 H -0.000023 0.001457 -0.000055 19 H -0.000006 0.000201 -0.000097 20 O 0.000064 0.003089 -0.000353 21 H 0.000008 -0.000289 -0.000160 22 C 0.368016 -0.039263 -0.039216 23 H -0.030406 0.004717 -0.002866 24 H -0.032234 -0.004623 0.004841 25 H 0.591203 -0.002338 -0.003954 26 H -0.002338 0.608752 -0.033198 27 H -0.003954 -0.033198 0.590588 Mulliken charges: 1 1 C -0.265929 2 C 0.337432 3 C -0.086681 4 C -0.250876 5 C -0.445210 6 H 0.140736 7 H 0.141439 8 H 0.134518 9 H 0.144701 10 H 0.129980 11 C -0.463623 12 H 0.144356 13 H 0.143259 14 H 0.144468 15 H 0.095901 16 C -0.474428 17 H 0.125115 18 H 0.138803 19 H 0.157589 20 O -0.640143 21 H 0.387081 22 C -0.448678 23 H 0.164117 24 H 0.137704 25 H 0.134295 26 H 0.130277 27 H 0.143797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008145 2 C 0.337432 3 C 0.009220 4 C 0.023805 5 C -0.028516 11 C -0.031539 16 C -0.052921 20 O -0.253062 22 C -0.012563 Electronic spatial extent (au): = 1559.7395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7413 Y= 1.0473 Z= 0.0906 Tot= 1.2863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4798 YY= -61.2145 ZZ= -57.0155 XY= -1.3557 XZ= 1.6785 YZ= 1.6735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5766 YY= -1.3113 ZZ= 2.8878 XY= -1.3557 XZ= 1.6785 YZ= 1.6735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8586 YYY= -4.0794 ZZZ= 16.4003 XYY= 0.2331 XXY= 0.1446 XXZ= 0.3774 XZZ= 0.9471 YZZ= -0.1327 YYZ= 0.0107 XYZ= -1.6301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1379.7219 YYYY= -452.9753 ZZZZ= -295.9147 XXXY= -0.1227 XXXZ= -10.3150 YYYX= -0.1347 YYYZ= -2.5666 ZZZX= -0.4055 ZZZY= -3.5923 XXYY= -298.3067 XXZZ= -282.6225 YYZZ= -131.9893 XXYZ= -0.2169 YYXZ= 1.7215 ZZXY= -0.6935 N-N= 5.113619201814D+02 E-N=-1.928990828404D+03 KE= 3.868063623629D+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 0.004789757 -0.004025789 -0.009592332 2 6 -0.001180120 0.010680973 0.003317302 3 6 0.008236440 0.004693162 0.001974950 4 6 -0.001012408 -0.011691171 -0.005281183 5 6 0.009908205 -0.001018977 0.003596718 6 1 -0.005948365 0.009374743 0.003376100 7 1 -0.007081463 -0.008031443 0.002257205 8 1 0.003069729 0.001721310 -0.009898642 9 1 0.002683562 0.011794799 -0.002459850 10 1 -0.004025052 -0.001489669 0.009676123 11 6 0.006182949 0.012390559 0.002364445 12 1 -0.008942564 -0.002454117 -0.006057466 13 1 -0.002359489 -0.001609906 0.010083412 14 1 0.004256649 -0.009080998 -0.005038357 15 1 -0.001148041 0.001109230 -0.007479912 16 6 -0.005772897 0.015760607 0.000826921 17 1 0.001198145 -0.000571417 -0.009712323 18 1 -0.002411007 -0.008199278 0.006680408 19 1 0.013114894 -0.002319587 0.000051982 20 8 -0.008568114 -0.016747615 -0.031705382 21 1 0.001749550 -0.001379474 0.028995266 22 6 -0.011910989 -0.000401692 -0.005182221 23 1 0.007064299 0.009924136 -0.002603737 24 1 0.004927889 -0.009877144 -0.001606462 25 1 0.000479417 0.001046066 0.011485788 26 1 -0.003588794 -0.009040448 0.005736486 27 1 -0.003712181 0.009443141 0.006194758 ------------------------------------------------------------------- Cartesian Forces: Max 0.031705382 RMS 0.008316001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029064425 RMS 0.005019976 Search for a local minimum. Step number 1 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00285 0.00287 0.01486 0.03020 0.03261 Eigenvalues --- 0.03331 0.03948 0.04697 0.04717 0.04727 Eigenvalues --- 0.04954 0.05179 0.05251 0.05296 0.05303 Eigenvalues --- 0.05320 0.05346 0.05479 0.05482 0.06158 Eigenvalues --- 0.06593 0.08511 0.08648 0.12337 0.12436 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 0.16000 0.16402 0.16544 Eigenvalues --- 0.17187 0.17713 0.21953 0.21976 0.26871 Eigenvalues --- 0.27957 0.28015 0.28182 0.28419 0.28846 Eigenvalues --- 0.28860 0.31850 0.32068 0.32073 0.32084 Eigenvalues --- 0.32085 0.32121 0.32138 0.32140 0.32170 Eigenvalues --- 0.32188 0.32226 0.32235 0.32271 0.32271 Eigenvalues --- 0.32283 0.32316 0.32334 0.43139 0.59515 RFO step: Lambda=-1.13984501D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03360447 RMS(Int)= 0.00053241 Iteration 2 RMS(Cart)= 0.00068316 RMS(Int)= 0.00015527 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00015527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92105 -0.00443 0.00000 -0.01520 -0.01520 2.90585 R2 2.90296 -0.00140 0.00000 -0.00468 -0.00468 2.89828 R3 2.10591 -0.01097 0.00000 -0.03295 -0.03295 2.07296 R4 2.10624 -0.01147 0.00000 -0.03448 -0.03448 2.07176 R5 2.94674 0.00240 0.00000 0.00856 0.00856 2.95530 R6 2.91741 -0.00055 0.00000 -0.00187 -0.00187 2.91554 R7 2.67499 0.01749 0.00000 0.03950 0.03950 2.71449 R8 2.92232 -0.00223 0.00000 -0.00766 -0.00766 2.91466 R9 2.91231 -0.00127 0.00000 -0.00431 -0.00431 2.90800 R10 2.11120 -0.00736 0.00000 -0.02232 -0.02232 2.08887 R11 2.90326 -0.00075 0.00000 -0.00250 -0.00250 2.90076 R12 2.10711 -0.01141 0.00000 -0.03436 -0.03436 2.07275 R13 2.10720 -0.01054 0.00000 -0.03173 -0.03173 2.07547 R14 2.10691 -0.01159 0.00000 -0.03490 -0.03490 2.07201 R15 2.10350 -0.01083 0.00000 -0.03241 -0.03241 2.07110 R16 2.10589 -0.01048 0.00000 -0.03150 -0.03150 2.07439 R17 2.10269 -0.01080 0.00000 -0.03228 -0.03228 2.07040 R18 2.10329 -0.01048 0.00000 -0.03134 -0.03134 2.07195 R19 2.10237 -0.01106 0.00000 -0.03305 -0.03305 2.06932 R20 2.10501 -0.00956 0.00000 -0.02869 -0.02869 2.07632 R21 2.10350 -0.01054 0.00000 -0.03155 -0.03155 2.07195 R22 2.10415 -0.01254 0.00000 -0.03756 -0.03756 2.06659 R23 1.78026 0.02906 0.00000 0.04792 0.04792 1.82818 R24 2.10534 -0.01237 0.00000 -0.03713 -0.03713 2.06821 R25 2.10432 -0.01111 0.00000 -0.03328 -0.03328 2.07104 R26 2.10688 -0.01147 0.00000 -0.03451 -0.03451 2.07237 A1 2.00630 -0.00046 0.00000 -0.00082 -0.00074 2.00556 A2 1.91391 -0.00142 0.00000 -0.01461 -0.01468 1.89923 A3 1.90925 -0.00182 0.00000 -0.02004 -0.02008 1.88917 A4 1.88921 0.00198 0.00000 0.02071 0.02066 1.90988 A5 1.87308 0.00205 0.00000 0.01897 0.01891 1.89200 A6 1.86681 -0.00022 0.00000 -0.00355 -0.00406 1.86274 A7 1.97062 0.00070 0.00000 -0.01123 -0.01125 1.95938 A8 1.93758 0.00133 0.00000 0.00076 0.00093 1.93851 A9 1.87531 -0.00513 0.00000 -0.04314 -0.04300 1.83231 A10 1.93910 -0.00306 0.00000 -0.00923 -0.00969 1.92941 A11 1.87862 0.00227 0.00000 0.02128 0.02071 1.89934 A12 1.85678 0.00407 0.00000 0.04463 0.04456 1.90134 A13 1.97849 -0.00351 0.00000 -0.01685 -0.01721 1.96127 A14 1.97471 0.00278 0.00000 0.02003 0.02015 1.99485 A15 1.85078 -0.00093 0.00000 -0.02248 -0.02257 1.82821 A16 1.92695 0.00152 0.00000 0.01652 0.01656 1.94350 A17 1.86045 0.00093 0.00000 0.00064 0.00030 1.86075 A18 1.86328 -0.00088 0.00000 -0.00001 0.00011 1.86339 A19 1.99127 0.00010 0.00000 0.00303 0.00309 1.99436 A20 1.91890 -0.00290 0.00000 -0.02472 -0.02486 1.89405 A21 1.91993 -0.00011 0.00000 -0.00597 -0.00606 1.91387 A22 1.86603 0.00326 0.00000 0.03120 0.03126 1.89728 A23 1.89665 0.00019 0.00000 0.00609 0.00608 1.90273 A24 1.86630 -0.00049 0.00000 -0.00941 -0.00980 1.85650 A25 1.93369 -0.00063 0.00000 -0.00226 -0.00227 1.93142 A26 1.95777 0.00145 0.00000 0.00907 0.00907 1.96684 A27 1.94236 0.00026 0.00000 -0.00049 -0.00049 1.94187 A28 1.86333 0.00009 0.00000 0.00436 0.00434 1.86768 A29 1.87484 0.00003 0.00000 -0.00097 -0.00097 1.87387 A30 1.88801 -0.00129 0.00000 -0.01009 -0.01008 1.87792 A31 1.95031 -0.00202 0.00000 -0.01020 -0.01023 1.94008 A32 1.95109 -0.00011 0.00000 -0.00450 -0.00455 1.94655 A33 1.96208 -0.00047 0.00000 -0.00049 -0.00049 1.96160 A34 1.87076 0.00059 0.00000 -0.00073 -0.00080 1.86996 A35 1.83805 0.00228 0.00000 0.02054 0.02056 1.85861 A36 1.88535 -0.00006 0.00000 -0.00316 -0.00317 1.88219 A37 1.94241 -0.00131 0.00000 -0.01005 -0.01017 1.93224 A38 1.95310 0.00356 0.00000 0.02228 0.02244 1.97553 A39 1.95430 -0.00638 0.00000 -0.03630 -0.03633 1.91796 A40 1.88945 -0.00143 0.00000 -0.00998 -0.00992 1.87953 A41 1.85578 0.00367 0.00000 0.01854 0.01823 1.87401 A42 1.86392 0.00212 0.00000 0.01680 0.01703 1.88096 A43 1.87889 0.00045 0.00000 0.00261 0.00261 1.88150 A44 1.94828 -0.00144 0.00000 -0.01003 -0.01005 1.93823 A45 1.95351 0.00133 0.00000 0.00770 0.00771 1.96122 A46 1.93299 -0.00162 0.00000 -0.00777 -0.00779 1.92520 A47 1.88961 -0.00034 0.00000 -0.00500 -0.00499 1.88461 A48 1.87229 0.00161 0.00000 0.00947 0.00943 1.88172 A49 1.86318 0.00058 0.00000 0.00649 0.00650 1.86968 D1 3.12184 0.00059 0.00000 -0.00792 -0.00770 3.11414 D2 -0.97052 -0.00189 0.00000 -0.02831 -0.02834 -0.99886 D3 1.05311 0.00071 0.00000 0.00053 0.00038 1.05349 D4 -1.02854 0.00176 0.00000 0.00739 0.00751 -1.02103 D5 1.16229 -0.00073 0.00000 -0.01300 -0.01313 1.14916 D6 -3.09727 0.00188 0.00000 0.01585 0.01559 -3.08168 D7 1.01367 -0.00039 0.00000 -0.01696 -0.01666 0.99700 D8 -3.07870 -0.00287 0.00000 -0.03734 -0.03730 -3.11600 D9 -1.05506 -0.00026 0.00000 -0.00850 -0.00859 -1.06365 D10 -0.96799 0.00034 0.00000 0.00655 0.00658 -0.96140 D11 1.15328 -0.00018 0.00000 -0.00161 -0.00160 1.15168 D12 -3.05297 0.00034 0.00000 0.00642 0.00642 -3.04655 D13 -3.11406 0.00100 0.00000 0.01026 0.01034 -3.10372 D14 -0.99280 0.00047 0.00000 0.00209 0.00216 -0.99063 D15 1.08414 0.00100 0.00000 0.01012 0.01018 1.09432 D16 1.15989 -0.00077 0.00000 -0.00563 -0.00570 1.15419 D17 -3.00204 -0.00130 0.00000 -0.01379 -0.01388 -3.01591 D18 -0.92509 -0.00077 0.00000 -0.00576 -0.00586 -0.93096 D19 -1.00810 0.00025 0.00000 -0.02412 -0.02381 -1.03191 D20 1.20324 0.00173 0.00000 0.00152 0.00168 1.20492 D21 -3.04332 0.00159 0.00000 -0.00174 -0.00175 -3.04507 D22 3.08509 0.00036 0.00000 -0.00911 -0.00903 3.07606 D23 -0.98676 0.00185 0.00000 0.01654 0.01646 -0.97029 D24 1.04987 0.00170 0.00000 0.01328 0.01304 1.06290 D25 1.05871 -0.00419 0.00000 -0.07018 -0.07009 0.98862 D26 -3.01314 -0.00271 0.00000 -0.04453 -0.04460 -3.05774 D27 -0.97652 -0.00286 0.00000 -0.04779 -0.04803 -1.02454 D28 -3.00582 -0.00105 0.00000 -0.00845 -0.00831 -3.01414 D29 -0.88923 -0.00132 0.00000 -0.01278 -0.01269 -0.90192 D30 1.20292 -0.00056 0.00000 -0.00095 -0.00106 1.20186 D31 -0.79748 -0.00144 0.00000 -0.02970 -0.02959 -0.82707 D32 1.31911 -0.00172 0.00000 -0.03403 -0.03397 1.28514 D33 -2.87192 -0.00096 0.00000 -0.02220 -0.02234 -2.89426 D34 1.24231 0.00203 0.00000 0.01680 0.01686 1.25917 D35 -2.92428 0.00176 0.00000 0.01248 0.01248 -2.91180 D36 -0.83213 0.00252 0.00000 0.02430 0.02411 -0.80802 D37 3.02778 -0.00008 0.00000 0.01101 0.01123 3.03901 D38 0.90064 0.00071 0.00000 0.03691 0.03748 0.93812 D39 -1.17912 0.00097 0.00000 0.01319 0.01241 -1.16671 D40 -2.85321 0.00118 0.00000 0.03403 0.03402 -2.81919 D41 -0.75729 0.00333 0.00000 0.05832 0.05816 -0.69913 D42 1.29353 0.00094 0.00000 0.02844 0.02849 1.32202 D43 1.19370 -0.00103 0.00000 0.00660 0.00671 1.20041 D44 -2.99357 0.00113 0.00000 0.03089 0.03085 -2.96272 D45 -0.94274 -0.00127 0.00000 0.00101 0.00117 -0.94157 D46 -0.82368 -0.00128 0.00000 -0.00214 -0.00214 -0.82582 D47 1.27225 0.00087 0.00000 0.02215 0.02199 1.29424 D48 -2.96012 -0.00152 0.00000 -0.00773 -0.00768 -2.96780 D49 3.02704 0.00107 0.00000 0.00694 0.00681 3.03385 D50 -1.15938 0.00035 0.00000 -0.00420 -0.00429 -1.16367 D51 0.96456 -0.00014 0.00000 -0.01195 -0.01205 0.95251 D52 -1.01780 -0.00016 0.00000 0.01416 0.01428 -1.00352 D53 1.07896 -0.00089 0.00000 0.00303 0.00319 1.08214 D54 -3.08028 -0.00138 0.00000 -0.00473 -0.00458 -3.08486 D55 0.99780 0.00123 0.00000 0.02335 0.02329 1.02109 D56 3.09456 0.00050 0.00000 0.01222 0.01220 3.10675 D57 -1.06469 0.00001 0.00000 0.00446 0.00443 -1.06025 D58 3.05861 -0.00067 0.00000 -0.00169 -0.00167 3.05695 D59 -1.14416 -0.00002 0.00000 0.00831 0.00835 -1.13581 D60 0.97383 -0.00047 0.00000 0.00134 0.00137 0.97520 D61 0.93328 0.00061 0.00000 0.00539 0.00539 0.93867 D62 3.01369 0.00126 0.00000 0.01540 0.01541 3.02910 D63 -1.15150 0.00082 0.00000 0.00843 0.00843 -1.14307 D64 -1.07544 -0.00060 0.00000 -0.00274 -0.00278 -1.07822 D65 1.00497 0.00006 0.00000 0.00727 0.00724 1.01221 D66 3.12296 -0.00039 0.00000 0.00030 0.00026 3.12322 Item Value Threshold Converged? Maximum Force 0.029064 0.000450 NO RMS Force 0.005020 0.000300 NO Maximum Displacement 0.127914 0.001800 NO RMS Displacement 0.033688 0.001200 NO Predicted change in Energy=-6.058851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000967 0.007181 0.010875 2 6 0 0.001500 0.009873 1.548581 3 6 0 1.448869 0.029840 2.140558 4 6 0 2.285272 -1.184259 1.687448 5 6 0 3.518449 -1.461312 2.558532 6 1 0 4.019543 -2.382379 2.237966 7 1 0 4.261633 -0.657442 2.507149 8 1 0 3.240499 -1.589416 3.612724 9 1 0 1.642225 -2.072807 1.695291 10 1 0 2.606528 -1.043837 0.646621 11 6 0 2.207680 1.349195 1.913500 12 1 0 3.168711 1.348263 2.439600 13 1 0 2.421317 1.512692 0.850589 14 1 0 1.652594 2.218339 2.281704 15 1 0 1.307920 -0.073128 3.232073 16 6 0 -0.825974 1.188854 2.101426 17 1 0 -0.716469 1.262683 3.192199 18 1 0 -0.539939 2.156136 1.671649 19 1 0 -1.887101 1.030256 1.889769 20 8 0 -0.635168 -1.222330 1.922348 21 1 0 -0.573430 -1.307309 2.884058 22 6 0 -1.389141 -0.050314 -0.634530 23 1 0 -1.957390 -0.910954 -0.268185 24 1 0 -1.978142 0.852661 -0.437515 25 1 0 -1.299562 -0.146256 -1.723296 26 1 0 0.531737 0.898906 -0.344705 27 1 0 0.577441 -0.860428 -0.330982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537709 0.000000 3 C 2.575361 1.563877 0.000000 4 C 3.073837 2.580862 1.542373 0.000000 5 C 4.584725 3.943769 2.584840 1.535015 0.000000 6 H 5.178695 4.726816 3.526564 2.178591 1.096459 7 H 4.982608 4.417340 2.918627 2.203508 1.095979 8 H 5.100687 4.160472 2.828286 2.187075 1.097719 9 H 3.139639 2.655383 2.157955 1.096853 2.153910 10 H 2.880582 2.951272 2.173661 1.098292 2.159002 11 C 3.207891 2.606565 1.538846 2.544702 3.167511 12 H 4.210916 3.551961 2.187584 2.785654 2.833756 13 H 2.971495 2.932776 2.192835 2.827081 3.600759 14 H 3.574039 2.853227 2.202488 3.511566 4.134958 15 H 3.477168 2.132550 1.105385 2.139088 2.695766 16 C 2.539800 1.542837 2.553381 3.934831 5.109435 17 H 3.494542 2.187805 2.704541 4.154786 5.075058 18 H 2.769253 2.216923 2.948961 4.374964 5.508448 19 H 2.853372 2.173570 3.491765 4.727971 5.989585 20 O 2.360105 1.436444 2.441056 2.930119 4.208845 21 H 3.211386 1.961890 2.535834 3.101482 4.107695 22 C 1.533706 2.589108 3.970118 4.492074 6.022541 23 H 2.180828 2.825918 4.276650 4.679677 6.186925 24 H 2.198355 2.928114 4.366681 5.180850 6.674075 25 H 2.173078 3.524530 4.744918 5.055854 6.578499 26 H 1.096963 2.157791 2.787999 3.397663 4.787469 27 H 1.096327 2.149858 2.767756 2.663760 4.166519 6 7 8 9 10 6 H 0.000000 7 H 1.762519 0.000000 8 H 1.767953 1.770194 0.000000 9 H 2.458042 3.086044 2.542576 0.000000 10 H 2.514098 2.519968 3.081776 1.757375 0.000000 11 C 4.160861 2.932189 3.548170 3.475262 2.736908 12 H 3.831744 2.285146 3.164069 3.819407 3.041869 13 H 4.432913 3.292481 4.233618 3.765143 2.571331 14 H 5.174067 3.889476 4.334980 4.331041 3.771641 15 H 3.697809 3.096992 2.485737 2.544047 3.051758 16 C 6.020912 5.427445 5.151602 4.110399 4.345507 17 H 6.052012 5.379374 4.895805 4.350823 4.779363 18 H 6.458151 5.627555 5.664684 4.758819 4.603342 19 H 6.830502 6.405967 6.010286 4.703506 5.102938 20 O 4.807459 4.963844 4.244163 2.441595 3.488256 21 H 4.761156 4.893079 3.893147 2.628361 3.897137 22 C 6.553139 6.493843 6.468506 4.325243 4.312053 23 H 6.646023 6.814910 6.522256 4.261733 4.656595 24 H 7.320923 7.063020 7.042896 5.119988 5.078509 25 H 6.998909 7.006059 7.153179 4.904329 4.656146 26 H 5.440755 4.946455 5.402812 3.771716 3.010271 27 H 4.556742 4.655047 4.814158 2.590253 2.259765 11 12 13 14 15 11 C 0.000000 12 H 1.095611 0.000000 13 H 1.096427 1.763687 0.000000 14 H 1.095037 1.755157 1.771147 0.000000 15 H 2.138038 2.472026 3.070170 2.504561 0.000000 16 C 3.043695 4.012141 3.494905 2.689914 2.724786 17 H 3.192679 3.958327 3.923180 2.711961 2.425723 18 H 2.873857 3.872531 3.139617 2.276672 3.289244 19 H 4.107252 5.095555 4.458151 3.754276 3.636948 20 O 3.833354 4.620064 4.239235 4.147432 2.609911 21 H 3.966556 4.610122 4.588672 4.212862 2.276794 22 C 4.624738 5.672769 4.378146 4.785745 4.714369 23 H 5.216880 6.221984 5.128235 5.415385 4.859631 24 H 4.826482 5.917222 4.631425 4.737243 5.012102 25 H 5.269099 6.287190 4.818914 5.508770 5.599999 26 H 2.847988 3.861076 2.318615 3.145670 3.786905 27 H 3.546521 4.389661 3.229194 4.178623 3.721398 16 17 18 19 20 16 C 0.000000 17 H 1.098739 0.000000 18 H 1.096431 1.772426 0.000000 19 H 1.093592 1.766557 1.769189 0.000000 20 O 2.425341 2.791849 3.389093 2.577313 0.000000 21 H 2.628140 2.592349 3.669675 2.859817 0.967429 22 C 3.055839 4.101256 3.302730 2.790642 2.911996 23 H 3.362195 4.270696 3.896045 2.903448 2.577530 24 H 2.808334 3.864552 2.866365 2.335826 3.417326 25 H 4.078639 5.146571 4.171772 3.844947 3.858766 26 H 2.812650 3.768293 2.606683 3.295588 3.316751 27 H 3.476454 4.312146 3.789291 3.818427 2.584355 21 22 23 24 25 21 H 0.000000 22 C 3.824380 0.000000 23 H 3.465413 1.094448 0.000000 24 H 4.203753 1.095947 1.771847 0.000000 25 H 4.806561 1.096650 1.770550 1.763955 0.000000 26 H 4.063704 2.162127 3.078507 2.512020 2.519232 27 H 3.443935 2.148458 2.536112 3.078478 2.443710 26 27 26 H 0.000000 27 H 1.759982 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293057 -0.456923 -0.917298 2 6 0 -0.657868 0.137614 0.350617 3 6 0 0.866459 0.434556 0.166323 4 6 0 1.671420 -0.830352 -0.195562 5 6 0 3.182273 -0.707365 0.046240 6 1 0 3.684163 -1.662718 -0.147741 7 1 0 3.654603 0.040207 -0.601225 8 1 0 3.397639 -0.429351 1.086102 9 1 0 1.287380 -1.669279 0.397566 10 1 0 1.497450 -1.090345 -1.248360 11 6 0 1.173833 1.590443 -0.801920 12 1 0 2.243848 1.825743 -0.809854 13 1 0 0.890522 1.339465 -1.830946 14 1 0 0.654431 2.514364 -0.526786 15 1 0 1.213590 0.754913 1.165697 16 6 0 -1.406466 1.408846 0.802188 17 1 0 -0.873917 1.900725 1.627823 18 1 0 -1.529653 2.145453 -0.000554 19 1 0 -2.402487 1.143985 1.167885 20 8 0 -0.814247 -0.877141 1.355201 21 1 0 -0.344658 -0.583084 2.148256 22 6 0 -2.780930 -0.807044 -0.791183 23 1 0 -2.956265 -1.479591 0.054248 24 1 0 -3.408111 0.080981 -0.652781 25 1 0 -3.131497 -1.311581 -1.699580 26 1 0 -1.152928 0.247127 -1.746759 27 1 0 -0.744116 -1.368536 -1.181036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3118941 0.9816165 0.9131462 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.7025291246 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.55D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.030572 0.001257 0.002366 Ang= -3.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.917966826 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0099 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 -0.000664530 -0.000836400 -0.002792315 2 6 0.001722625 0.005513397 -0.000613716 3 6 0.001475388 -0.000584377 0.001195224 4 6 0.001199508 -0.002304331 0.000320342 5 6 0.000423639 -0.000504394 -0.000213195 6 1 -0.000178944 0.000078031 -0.000046132 7 1 -0.000578708 0.000409243 0.000039491 8 1 -0.000123376 0.000137075 -0.000033811 9 1 -0.000030976 0.001015698 -0.000178535 10 1 0.000296715 0.000108456 0.000119297 11 6 -0.000484482 0.001735211 0.000232212 12 1 -0.000262477 -0.001351701 -0.000278228 13 1 -0.000245743 -0.000065425 -0.000291434 14 1 -0.000391674 -0.000481473 -0.000344982 15 1 -0.000356969 0.000357478 0.000023664 16 6 -0.001805714 -0.000915101 0.001898182 17 1 0.000321822 0.000079084 -0.000164576 18 1 0.000951054 -0.001533486 0.000077745 19 1 0.000088844 -0.000424065 -0.000274616 20 8 -0.000814161 -0.001646970 -0.002293088 21 1 -0.000402161 0.000629315 0.003450383 22 6 -0.001243939 -0.000250431 -0.001411829 23 1 0.000578441 0.000246595 0.000431987 24 1 0.000376224 -0.000071719 0.000275768 25 1 0.000316494 0.000128824 0.000271542 26 1 0.000098672 0.000141431 0.000136958 27 1 -0.000265573 0.000390034 0.000463660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513397 RMS 0.001108009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003346673 RMS 0.000629660 Search for a local minimum. Step number 2 out of a maximum of 151 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= -5.82D-03 DEPred=-6.06D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5545D-01 Trust test= 9.60D-01 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00285 0.00287 0.01480 0.02917 0.03254 Eigenvalues --- 0.03294 0.04134 0.04723 0.04729 0.04755 Eigenvalues --- 0.04956 0.05195 0.05224 0.05257 0.05315 Eigenvalues --- 0.05378 0.05477 0.05532 0.05563 0.06366 Eigenvalues --- 0.06564 0.08556 0.08656 0.12352 0.12440 Eigenvalues --- 0.15646 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.16240 0.16755 Eigenvalues --- 0.17621 0.17974 0.21936 0.21969 0.26803 Eigenvalues --- 0.27890 0.27975 0.28155 0.28404 0.28833 Eigenvalues --- 0.28864 0.31756 0.31862 0.32072 0.32084 Eigenvalues --- 0.32097 0.32104 0.32139 0.32156 0.32172 Eigenvalues --- 0.32188 0.32208 0.32232 0.32258 0.32277 Eigenvalues --- 0.32309 0.32329 0.32945 0.42677 0.57984 RFO step: Lambda=-5.54302260D-04 EMin= 2.29846411D-03 Quartic linear search produced a step of 0.01773. Iteration 1 RMS(Cart)= 0.04205977 RMS(Int)= 0.00044045 Iteration 2 RMS(Cart)= 0.00082606 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90585 0.00264 -0.00027 0.00934 0.00907 2.91492 R2 2.89828 0.00015 -0.00008 0.00047 0.00038 2.89867 R3 2.07296 0.00012 -0.00058 -0.00007 -0.00065 2.07231 R4 2.07176 -0.00059 -0.00061 -0.00235 -0.00296 2.06880 R5 2.95530 0.00087 0.00015 0.00340 0.00355 2.95885 R6 2.91554 -0.00134 -0.00003 -0.00487 -0.00490 2.91064 R7 2.71449 0.00171 0.00070 0.00458 0.00528 2.71976 R8 2.91466 0.00138 -0.00014 0.00492 0.00478 2.91944 R9 2.90800 -0.00073 -0.00008 -0.00266 -0.00273 2.90527 R10 2.08887 0.00004 -0.00040 -0.00019 -0.00059 2.08829 R11 2.90076 -0.00053 -0.00004 -0.00192 -0.00196 2.89880 R12 2.07275 -0.00080 -0.00061 -0.00301 -0.00362 2.06913 R13 2.07547 -0.00001 -0.00056 -0.00048 -0.00104 2.07443 R14 2.07201 -0.00013 -0.00062 -0.00090 -0.00152 2.07049 R15 2.07110 -0.00010 -0.00057 -0.00075 -0.00133 2.06977 R16 2.07439 -0.00001 -0.00056 -0.00048 -0.00103 2.07335 R17 2.07040 -0.00036 -0.00057 -0.00157 -0.00215 2.06826 R18 2.07195 0.00022 -0.00056 0.00027 -0.00028 2.07166 R19 2.06932 -0.00030 -0.00059 -0.00140 -0.00198 2.06734 R20 2.07632 -0.00013 -0.00051 -0.00079 -0.00130 2.07501 R21 2.07195 -0.00113 -0.00056 -0.00400 -0.00456 2.06740 R22 2.06659 0.00003 -0.00067 -0.00043 -0.00109 2.06550 R23 1.82818 0.00335 0.00085 0.00638 0.00723 1.83541 R24 2.06821 -0.00035 -0.00066 -0.00163 -0.00228 2.06592 R25 2.07104 -0.00021 -0.00059 -0.00112 -0.00171 2.06933 R26 2.07237 -0.00025 -0.00061 -0.00127 -0.00188 2.07048 A1 2.00556 0.00062 -0.00001 0.00290 0.00289 2.00845 A2 1.89923 -0.00028 -0.00026 -0.00185 -0.00212 1.89711 A3 1.88917 -0.00039 -0.00036 -0.00350 -0.00386 1.88531 A4 1.90988 -0.00010 0.00037 0.00098 0.00134 1.91122 A5 1.89200 -0.00003 0.00034 0.00080 0.00114 1.89313 A6 1.86274 0.00015 -0.00007 0.00050 0.00042 1.86316 A7 1.95938 0.00001 -0.00020 0.00752 0.00728 1.96665 A8 1.93851 0.00064 0.00002 0.00890 0.00889 1.94740 A9 1.83231 0.00031 -0.00076 0.00151 0.00081 1.83312 A10 1.92941 0.00007 -0.00017 0.00129 0.00098 1.93040 A11 1.89934 0.00000 0.00037 -0.00481 -0.00449 1.89485 A12 1.90134 -0.00109 0.00079 -0.01561 -0.01483 1.88651 A13 1.96127 0.00109 -0.00031 0.00673 0.00643 1.96770 A14 1.99485 -0.00121 0.00036 -0.00715 -0.00681 1.98804 A15 1.82821 -0.00014 -0.00040 -0.00427 -0.00468 1.82353 A16 1.94350 0.00016 0.00029 0.00240 0.00270 1.94621 A17 1.86075 -0.00028 0.00001 0.00100 0.00101 1.86176 A18 1.86339 0.00039 0.00000 0.00108 0.00106 1.86445 A19 1.99436 -0.00040 0.00005 -0.00223 -0.00217 1.99219 A20 1.89405 -0.00024 -0.00044 -0.00264 -0.00307 1.89097 A21 1.91387 0.00018 -0.00011 -0.00042 -0.00053 1.91334 A22 1.89728 0.00052 0.00055 0.00529 0.00584 1.90312 A23 1.90273 -0.00003 0.00011 -0.00107 -0.00097 1.90176 A24 1.85650 0.00000 -0.00017 0.00138 0.00120 1.85770 A25 1.93142 0.00004 -0.00004 0.00151 0.00148 1.93289 A26 1.96684 -0.00070 0.00016 -0.00494 -0.00478 1.96206 A27 1.94187 -0.00012 -0.00001 -0.00146 -0.00147 1.94040 A28 1.86768 0.00048 0.00008 0.00441 0.00449 1.87216 A29 1.87387 0.00016 -0.00002 0.00210 0.00208 1.87595 A30 1.87792 0.00021 -0.00018 -0.00117 -0.00136 1.87656 A31 1.94008 -0.00151 -0.00018 -0.00963 -0.00983 1.93026 A32 1.94655 -0.00006 -0.00008 -0.00153 -0.00162 1.94492 A33 1.96160 -0.00027 -0.00001 -0.00070 -0.00071 1.96089 A34 1.86996 0.00063 -0.00001 0.00203 0.00199 1.87195 A35 1.85861 0.00118 0.00036 0.00981 0.01018 1.86879 A36 1.88219 0.00017 -0.00006 0.00087 0.00081 1.88300 A37 1.93224 0.00022 -0.00018 0.00128 0.00108 1.93332 A38 1.97553 -0.00185 0.00040 -0.01321 -0.01283 1.96271 A39 1.91796 -0.00025 -0.00064 -0.00036 -0.00101 1.91695 A40 1.87953 0.00055 -0.00018 0.00024 0.00003 1.87957 A41 1.87401 0.00039 0.00032 0.00620 0.00652 1.88053 A42 1.88096 0.00109 0.00030 0.00697 0.00726 1.88821 A43 1.88150 -0.00094 0.00005 -0.00589 -0.00584 1.87566 A44 1.93823 -0.00074 -0.00018 -0.00519 -0.00538 1.93285 A45 1.96122 -0.00040 0.00014 -0.00294 -0.00281 1.95841 A46 1.92520 -0.00020 -0.00014 -0.00048 -0.00062 1.92459 A47 1.88461 0.00046 -0.00009 0.00127 0.00117 1.88578 A48 1.88172 0.00059 0.00017 0.00487 0.00504 1.88676 A49 1.86968 0.00038 0.00012 0.00310 0.00322 1.87290 D1 3.11414 -0.00013 -0.00014 -0.00342 -0.00357 3.11057 D2 -0.99886 0.00046 -0.00050 0.01064 0.01015 -0.98871 D3 1.05349 -0.00033 0.00001 -0.00249 -0.00249 1.05100 D4 -1.02103 -0.00003 0.00013 -0.00152 -0.00141 -1.02243 D5 1.14916 0.00056 -0.00023 0.01254 0.01232 1.16148 D6 -3.08168 -0.00023 0.00028 -0.00059 -0.00032 -3.08200 D7 0.99700 -0.00022 -0.00030 -0.00378 -0.00409 0.99292 D8 -3.11600 0.00037 -0.00066 0.01028 0.00964 -3.10636 D9 -1.06365 -0.00041 -0.00015 -0.00285 -0.00300 -1.06665 D10 -0.96140 0.00016 0.00012 0.00428 0.00439 -0.95701 D11 1.15168 -0.00006 -0.00003 0.00017 0.00014 1.15182 D12 -3.04655 0.00002 0.00011 0.00184 0.00195 -3.04460 D13 -3.10372 0.00015 0.00018 0.00387 0.00405 -3.09966 D14 -0.99063 -0.00006 0.00004 -0.00024 -0.00020 -0.99083 D15 1.09432 0.00002 0.00018 0.00143 0.00161 1.09593 D16 1.15419 0.00005 -0.00010 0.00230 0.00219 1.15638 D17 -3.01591 -0.00016 -0.00025 -0.00181 -0.00206 -3.01797 D18 -0.93096 -0.00008 -0.00010 -0.00015 -0.00025 -0.93121 D19 -1.03191 0.00004 -0.00042 -0.04002 -0.04044 -1.07235 D20 1.20492 0.00017 0.00003 -0.03689 -0.03687 1.16804 D21 -3.04507 -0.00008 -0.00003 -0.04201 -0.04202 -3.08709 D22 3.07606 -0.00087 -0.00016 -0.05820 -0.05836 3.01770 D23 -0.97029 -0.00073 0.00029 -0.05507 -0.05480 -1.02509 D24 1.06290 -0.00098 0.00023 -0.06018 -0.05995 1.00296 D25 0.98862 0.00042 -0.00124 -0.03681 -0.03805 0.95057 D26 -3.05774 0.00056 -0.00079 -0.03368 -0.03448 -3.09222 D27 -1.02454 0.00031 -0.00085 -0.03880 -0.03964 -1.06418 D28 -3.01414 0.00010 -0.00015 -0.01749 -0.01766 -3.03179 D29 -0.90192 -0.00032 -0.00023 -0.02548 -0.02571 -0.92763 D30 1.20186 -0.00036 -0.00002 -0.02571 -0.02574 1.17612 D31 -0.82707 0.00064 -0.00052 -0.00026 -0.00079 -0.82787 D32 1.28514 0.00021 -0.00060 -0.00825 -0.00885 1.27629 D33 -2.89426 0.00018 -0.00040 -0.00848 -0.00888 -2.90314 D34 1.25917 0.00000 0.00030 -0.01514 -0.01483 1.24434 D35 -2.91180 -0.00042 0.00022 -0.02313 -0.02288 -2.93469 D36 -0.80802 -0.00045 0.00043 -0.02336 -0.02291 -0.83094 D37 3.03901 0.00051 0.00020 0.03931 0.03950 3.07850 D38 0.93812 0.00033 0.00066 0.03210 0.03281 0.97093 D39 -1.16671 0.00089 0.00022 0.04278 0.04296 -1.12375 D40 -2.81919 -0.00027 0.00060 0.04557 0.04617 -2.77302 D41 -0.69913 -0.00005 0.00103 0.04894 0.04997 -0.64916 D42 1.32202 -0.00009 0.00050 0.04888 0.04939 1.37141 D43 1.20041 0.00033 0.00012 0.04762 0.04774 1.24815 D44 -2.96272 0.00055 0.00055 0.05099 0.05153 -2.91118 D45 -0.94157 0.00052 0.00002 0.05094 0.05096 -0.89061 D46 -0.82582 -0.00005 -0.00004 0.04449 0.04446 -0.78136 D47 1.29424 0.00017 0.00039 0.04786 0.04825 1.34249 D48 -2.96780 0.00013 -0.00014 0.04781 0.04768 -2.92012 D49 3.03385 -0.00013 0.00012 0.03066 0.03078 3.06463 D50 -1.16367 -0.00039 -0.00008 0.02574 0.02567 -1.13800 D51 0.95251 -0.00041 -0.00021 0.02527 0.02505 0.97756 D52 -1.00352 0.00049 0.00025 0.03602 0.03627 -0.96725 D53 1.08214 0.00023 0.00006 0.03110 0.03116 1.11331 D54 -3.08486 0.00021 -0.00008 0.03063 0.03055 -3.05432 D55 1.02109 0.00045 0.00041 0.03911 0.03952 1.06061 D56 3.10675 0.00020 0.00022 0.03419 0.03442 3.14117 D57 -1.06025 0.00018 0.00008 0.03372 0.03380 -1.02645 D58 3.05695 0.00002 -0.00003 0.02079 0.02076 3.07771 D59 -1.13581 0.00019 0.00015 0.02414 0.02429 -1.11152 D60 0.97520 -0.00013 0.00002 0.01811 0.01813 0.99334 D61 0.93867 0.00021 0.00010 0.02179 0.02189 0.96056 D62 3.02910 0.00038 0.00027 0.02515 0.02542 3.05452 D63 -1.14307 0.00007 0.00015 0.01911 0.01927 -1.12381 D64 -1.07822 -0.00005 -0.00005 0.01785 0.01780 -1.06042 D65 1.01221 0.00012 0.00013 0.02121 0.02133 1.03355 D66 3.12322 -0.00019 0.00000 0.01517 0.01518 3.13840 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.171807 0.001800 NO RMS Displacement 0.042018 0.001200 NO Predicted change in Energy=-2.967779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008474 0.032328 -0.005383 2 6 0 0.013430 0.014043 1.536863 3 6 0 1.466130 0.041063 2.120410 4 6 0 2.303236 -1.185971 1.695716 5 6 0 3.500989 -1.475082 2.609440 6 1 0 4.015701 -2.390362 2.296711 7 1 0 4.239770 -0.666563 2.598065 8 1 0 3.181222 -1.615673 3.649521 9 1 0 1.646716 -2.062099 1.679397 10 1 0 2.663588 -1.048631 0.667941 11 6 0 2.218920 1.355457 1.857206 12 1 0 3.194683 1.346188 2.352863 13 1 0 2.399506 1.506240 0.786470 14 1 0 1.676240 2.228032 2.232600 15 1 0 1.326057 -0.033863 3.214008 16 6 0 -0.829901 1.158848 2.128951 17 1 0 -0.716103 1.202198 3.220228 18 1 0 -0.548737 2.136436 1.726276 19 1 0 -1.887732 0.991411 1.910691 20 8 0 -0.604864 -1.232635 1.904163 21 1 0 -0.557657 -1.307652 2.871367 22 6 0 -1.404841 -0.035899 -0.636559 23 1 0 -1.953395 -0.907532 -0.269795 24 1 0 -2.001301 0.856382 -0.419323 25 1 0 -1.325276 -0.117481 -1.726269 26 1 0 0.507001 0.935440 -0.353581 27 1 0 0.575663 -0.821916 -0.362532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542510 0.000000 3 C 2.587186 1.565756 0.000000 4 C 3.118011 2.590074 1.544903 0.000000 5 C 4.628813 3.940937 2.584279 1.533978 0.000000 6 H 5.230970 4.730402 3.527495 2.178138 1.095657 7 H 5.031298 4.410365 2.902062 2.198677 1.095275 8 H 5.123318 4.141763 2.832754 2.184686 1.097172 9 H 3.156701 2.645431 2.156478 1.094936 2.155898 10 H 2.960025 2.984566 2.175087 1.097742 2.156970 11 C 3.190798 2.601191 1.537400 2.547949 3.197109 12 H 4.189006 3.544127 2.178367 2.763757 2.849425 13 H 2.932203 2.912576 2.190280 2.843237 3.663981 14 H 3.559206 2.854949 2.199901 3.512376 4.145451 15 H 3.485661 2.130282 1.105075 2.141832 2.678235 16 C 2.549348 1.540245 2.553678 3.937311 5.091666 17 H 3.503413 2.185783 2.705545 4.140519 5.032371 18 H 2.778093 2.203738 2.933534 4.378707 5.497574 19 H 2.850051 2.170118 3.492210 4.727729 5.967424 20 O 2.366892 1.439237 2.440919 2.915934 4.173035 21 H 3.220689 1.963141 2.545326 3.095428 4.070534 22 C 1.533910 2.595718 3.981115 4.529019 6.055982 23 H 2.176228 2.825193 4.278559 4.696773 6.193740 24 H 2.195854 2.931781 4.374708 5.212834 6.699577 25 H 2.172063 3.529513 4.755420 5.100761 6.628294 26 H 1.096617 2.160177 2.800084 3.453472 4.853254 27 H 1.094762 2.150031 2.775367 2.711721 4.220992 6 7 8 9 10 6 H 0.000000 7 H 1.764229 0.000000 8 H 1.768217 1.768302 0.000000 9 H 2.470004 3.084704 2.536807 0.000000 10 H 2.506261 2.521052 3.078847 1.756186 0.000000 11 C 4.177648 2.953179 3.600837 3.469686 2.718771 12 H 3.826099 2.281118 3.233284 3.803443 2.975934 13 H 4.480671 3.374836 4.307491 3.754604 2.571216 14 H 5.177523 3.883803 4.364252 4.325752 3.762915 15 H 3.691707 3.044572 2.476576 2.563512 3.049787 16 C 6.008735 5.408674 5.108738 4.087815 4.383147 17 H 6.012432 5.332919 4.828440 4.314245 4.796114 18 H 6.453789 5.616638 5.629368 4.738134 4.645832 19 H 6.814390 6.384953 5.959421 4.676509 5.140107 20 O 4.779544 4.926704 4.186578 2.410009 3.499268 21 H 4.734775 4.847782 3.831398 2.617106 3.911342 22 C 6.597715 6.536219 6.472877 4.333721 4.390838 23 H 6.664522 6.829200 6.498214 4.253608 4.713362 24 H 7.356800 7.097532 7.037406 5.121542 5.154843 25 H 7.062322 7.069023 7.173020 4.920654 4.744504 26 H 5.513255 5.021174 5.448345 3.796998 3.103371 27 H 4.622278 4.713273 4.849283 2.618145 2.339381 11 12 13 14 15 11 C 0.000000 12 H 1.094475 0.000000 13 H 1.096276 1.763947 0.000000 14 H 1.093988 1.760051 1.770703 0.000000 15 H 2.137364 2.477474 3.068737 2.490373 0.000000 16 C 3.067216 4.035159 3.514542 2.726654 2.692223 17 H 3.239704 4.008405 3.965179 2.784071 2.387112 18 H 2.878715 3.876893 3.157930 2.283699 3.230851 19 H 4.123103 5.113934 4.461987 3.786127 3.616388 20 O 3.830689 4.613916 4.216267 4.157827 2.623205 21 H 3.978700 4.625124 4.583623 4.230766 2.299635 22 C 4.613716 5.657069 4.344681 4.780221 4.720665 23 H 5.201294 6.201637 5.088196 5.409990 4.863639 24 H 4.820988 5.909583 4.609052 4.736922 5.006490 25 H 5.250920 6.261922 4.777481 5.493922 5.607397 26 H 2.827483 3.836299 2.281908 3.118693 3.786568 27 H 3.516885 4.351242 3.172840 4.153090 3.738416 16 17 18 19 20 16 C 0.000000 17 H 1.098050 0.000000 18 H 1.094020 1.769945 0.000000 19 H 1.093013 1.769755 1.771440 0.000000 20 O 2.412543 2.769984 3.374232 2.567523 0.000000 21 H 2.590159 2.538928 3.629471 2.824480 0.971257 22 C 3.066924 4.108777 3.321888 2.788733 2.920173 23 H 3.359486 4.261703 3.901680 2.892199 2.578822 24 H 2.820880 3.875262 2.889996 2.336685 3.422370 25 H 4.091104 5.155626 4.195619 3.843628 3.865566 26 H 2.828460 3.786721 2.623505 3.296181 3.321777 27 H 3.479443 4.312988 3.791997 3.811038 2.588482 21 22 23 24 25 21 H 0.000000 22 C 3.826307 0.000000 23 H 3.460503 1.093239 0.000000 24 H 4.194734 1.095044 1.770888 0.000000 25 H 4.810822 1.095652 1.772013 1.764519 0.000000 26 H 4.070044 2.163034 3.075242 2.510409 2.519951 27 H 3.460991 2.148328 2.532206 3.075818 2.443272 26 27 26 H 0.000000 27 H 1.758720 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321777 -0.401330 -0.938329 2 6 0 -0.652547 0.122785 0.348828 3 6 0 0.869679 0.433591 0.154354 4 6 0 1.688648 -0.815617 -0.239974 5 6 0 3.190231 -0.699053 0.051141 6 1 0 3.705898 -1.635584 -0.188569 7 1 0 3.668633 0.094262 -0.533164 8 1 0 3.372889 -0.484226 1.111457 9 1 0 1.285499 -1.677246 0.302199 10 1 0 1.547683 -1.026906 -1.307927 11 6 0 1.148890 1.612525 -0.792090 12 1 0 2.220540 1.831960 -0.828001 13 1 0 0.828289 1.388712 -1.816270 14 1 0 0.643719 2.529503 -0.474660 15 1 0 1.219744 0.738602 1.157157 16 6 0 -1.389652 1.353367 0.909807 17 1 0 -0.841069 1.782351 1.758773 18 1 0 -1.514917 2.142174 0.162163 19 1 0 -2.380553 1.061242 1.266817 20 8 0 -0.783525 -0.948867 1.300569 21 1 0 -0.320928 -0.677723 2.110400 22 6 0 -2.805545 -0.764192 -0.798178 23 1 0 -2.953777 -1.481452 0.013448 24 1 0 -3.428615 0.112829 -0.593875 25 1 0 -3.174621 -1.217565 -1.724833 26 1 0 -1.201594 0.350016 -1.728016 27 1 0 -0.776180 -1.292462 -1.264996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3162060 0.9753159 0.9121481 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.3165013223 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.56D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.021393 -0.003760 -0.000844 Ang= -2.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.918211454 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0098 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 -0.000209572 0.000048012 0.000243158 2 6 0.000359174 0.001558162 0.000528889 3 6 -0.000014604 -0.000411137 0.000154663 4 6 -0.000117094 -0.000231252 -0.000331245 5 6 -0.000381098 0.000036981 -0.000020436 6 1 0.000196038 -0.000178401 -0.000139825 7 1 0.000199119 0.000479058 0.000022594 8 1 -0.000120484 -0.000099417 0.000278336 9 1 -0.000229660 -0.000067085 0.000043845 10 1 0.000135026 0.000196224 -0.000613953 11 6 -0.000028982 0.000174648 -0.000260230 12 1 0.000450628 -0.000001980 0.000112401 13 1 0.000062678 -0.000017778 -0.000132056 14 1 -0.000304000 0.000236760 0.000143915 15 1 -0.000049094 -0.000008586 0.000039454 16 6 0.000106811 -0.000192385 -0.000151993 17 1 0.000184797 -0.000164155 0.000073656 18 1 0.000179704 0.000708589 -0.000131131 19 1 -0.000155008 0.000059254 -0.000118955 20 8 -0.000233200 -0.002293374 0.000183893 21 1 -0.000579770 0.000578405 -0.000187277 22 6 -0.000008320 -0.000091143 0.000142007 23 1 -0.000178513 -0.000345209 0.000210404 24 1 -0.000077356 0.000336661 0.000054136 25 1 0.000140066 0.000003094 -0.000230546 26 1 0.000012911 0.000237472 -0.000054331 27 1 0.000659805 -0.000551421 0.000140628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293374 RMS 0.000399773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837225 RMS 0.000288765 Search for a local minimum. Step number 3 out of a maximum of 151 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= -2.45D-04 DEPred=-2.97D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 8.4853D-01 7.5205D-01 Trust test= 8.24D-01 RLast= 2.51D-01 DXMaxT set to 7.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00196 0.00230 0.00230 0.00231 0.00278 Eigenvalues --- 0.00287 0.00357 0.01225 0.02956 0.03236 Eigenvalues --- 0.03300 0.04090 0.04709 0.04721 0.04753 Eigenvalues --- 0.04933 0.05225 0.05254 0.05299 0.05363 Eigenvalues --- 0.05433 0.05473 0.05548 0.05558 0.06512 Eigenvalues --- 0.06969 0.08444 0.08627 0.12303 0.12476 Eigenvalues --- 0.14796 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16166 0.16437 0.16817 Eigenvalues --- 0.17771 0.18142 0.21846 0.22052 0.26950 Eigenvalues --- 0.27924 0.28101 0.28293 0.28778 0.28832 Eigenvalues --- 0.28869 0.31855 0.31906 0.32079 0.32085 Eigenvalues --- 0.32100 0.32139 0.32153 0.32157 0.32185 Eigenvalues --- 0.32203 0.32231 0.32249 0.32274 0.32307 Eigenvalues --- 0.32329 0.32620 0.33549 0.41996 0.58168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.66163807D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91716 0.08284 Iteration 1 RMS(Cart)= 0.05726010 RMS(Int)= 0.00119479 Iteration 2 RMS(Cart)= 0.00152073 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91492 -0.00050 -0.00075 0.00334 0.00259 2.91751 R2 2.89867 0.00004 -0.00003 0.00023 0.00019 2.89886 R3 2.07231 0.00022 0.00005 -0.00066 -0.00060 2.07170 R4 2.06880 0.00073 0.00025 -0.00061 -0.00037 2.06843 R5 2.95885 -0.00045 -0.00029 0.00081 0.00051 2.95936 R6 2.91064 0.00000 0.00041 -0.00295 -0.00255 2.90809 R7 2.71976 0.00184 -0.00044 0.00814 0.00770 2.72747 R8 2.91944 -0.00005 -0.00040 0.00246 0.00206 2.92151 R9 2.90527 0.00044 0.00023 -0.00034 -0.00011 2.90516 R10 2.08829 0.00005 0.00005 -0.00083 -0.00078 2.08751 R11 2.89880 -0.00005 0.00016 -0.00140 -0.00123 2.89756 R12 2.06913 0.00019 0.00030 -0.00255 -0.00225 2.06688 R13 2.07443 0.00065 0.00009 0.00036 0.00044 2.07487 R14 2.07049 0.00028 0.00013 -0.00105 -0.00092 2.06957 R15 2.06977 0.00048 0.00011 -0.00031 -0.00020 2.06957 R16 2.07335 0.00031 0.00009 -0.00060 -0.00051 2.07284 R17 2.06826 0.00046 0.00018 -0.00087 -0.00070 2.06756 R18 2.07166 0.00013 0.00002 -0.00066 -0.00064 2.07103 R19 2.06734 0.00039 0.00016 -0.00098 -0.00082 2.06652 R20 2.07501 0.00009 0.00011 -0.00131 -0.00121 2.07381 R21 2.06740 0.00072 0.00038 -0.00152 -0.00114 2.06626 R22 2.06550 0.00017 0.00009 -0.00121 -0.00112 2.06437 R23 1.83541 -0.00026 -0.00060 0.00522 0.00462 1.84003 R24 2.06592 0.00043 0.00019 -0.00116 -0.00097 2.06495 R25 2.06933 0.00033 0.00014 -0.00099 -0.00085 2.06849 R26 2.07048 0.00024 0.00016 -0.00138 -0.00123 2.06926 A1 2.00845 -0.00011 -0.00024 0.00109 0.00085 2.00929 A2 1.89711 0.00011 0.00018 -0.00097 -0.00079 1.89631 A3 1.88531 -0.00032 0.00032 -0.00632 -0.00600 1.87931 A4 1.91122 0.00000 -0.00011 0.00212 0.00201 1.91323 A5 1.89313 0.00032 -0.00009 0.00337 0.00327 1.89641 A6 1.86316 0.00000 -0.00003 0.00059 0.00054 1.86370 A7 1.96665 -0.00064 -0.00060 -0.00194 -0.00255 1.96410 A8 1.94740 0.00042 -0.00074 0.00692 0.00618 1.95358 A9 1.83312 -0.00023 -0.00007 -0.00345 -0.00351 1.82961 A10 1.93040 0.00007 -0.00008 0.00151 0.00144 1.93184 A11 1.89485 0.00034 0.00037 0.00060 0.00097 1.89582 A12 1.88651 0.00004 0.00123 -0.00422 -0.00298 1.88353 A13 1.96770 -0.00030 -0.00053 -0.00004 -0.00059 1.96712 A14 1.98804 0.00007 0.00056 -0.00552 -0.00495 1.98309 A15 1.82353 0.00009 0.00039 -0.00103 -0.00064 1.82289 A16 1.94621 0.00000 -0.00022 0.00014 -0.00010 1.94611 A17 1.86176 0.00026 -0.00008 0.00575 0.00566 1.86742 A18 1.86445 -0.00008 -0.00009 0.00162 0.00153 1.86598 A19 1.99219 -0.00054 0.00018 -0.00386 -0.00368 1.98851 A20 1.89097 0.00015 0.00025 -0.00175 -0.00149 1.88948 A21 1.91334 0.00000 0.00004 -0.00207 -0.00203 1.91131 A22 1.90312 0.00021 -0.00048 0.00612 0.00564 1.90876 A23 1.90176 0.00026 0.00008 0.00047 0.00053 1.90230 A24 1.85770 -0.00005 -0.00010 0.00149 0.00139 1.85908 A25 1.93289 0.00004 -0.00012 0.00125 0.00113 1.93402 A26 1.96206 -0.00017 0.00040 -0.00372 -0.00333 1.95873 A27 1.94040 -0.00001 0.00012 -0.00098 -0.00086 1.93954 A28 1.87216 0.00007 -0.00037 0.00321 0.00284 1.87500 A29 1.87595 0.00002 -0.00017 0.00162 0.00145 1.87740 A30 1.87656 0.00006 0.00011 -0.00108 -0.00097 1.87559 A31 1.93026 0.00009 0.00081 -0.00554 -0.00473 1.92553 A32 1.94492 0.00000 0.00013 -0.00126 -0.00113 1.94380 A33 1.96089 -0.00019 0.00006 -0.00146 -0.00140 1.95949 A34 1.87195 -0.00006 -0.00017 0.00070 0.00053 1.87248 A35 1.86879 0.00008 -0.00084 0.00737 0.00653 1.87532 A36 1.88300 0.00009 -0.00007 0.00073 0.00066 1.88366 A37 1.93332 -0.00041 -0.00009 -0.00232 -0.00241 1.93091 A38 1.96271 0.00021 0.00106 -0.00584 -0.00479 1.95792 A39 1.91695 0.00009 0.00008 -0.00075 -0.00066 1.91629 A40 1.87957 0.00004 0.00000 -0.00064 -0.00066 1.87891 A41 1.88053 0.00016 -0.00054 0.00525 0.00472 1.88524 A42 1.88821 -0.00009 -0.00060 0.00493 0.00432 1.89254 A43 1.87566 -0.00042 0.00048 -0.00580 -0.00532 1.87034 A44 1.93285 -0.00002 0.00045 -0.00337 -0.00293 1.92992 A45 1.95841 -0.00011 0.00023 -0.00221 -0.00198 1.95643 A46 1.92459 -0.00015 0.00005 -0.00160 -0.00155 1.92304 A47 1.88578 0.00010 -0.00010 0.00134 0.00124 1.88702 A48 1.88676 0.00011 -0.00042 0.00411 0.00369 1.89045 A49 1.87290 0.00009 -0.00027 0.00219 0.00192 1.87483 D1 3.11057 -0.00004 0.00030 -0.03152 -0.03122 3.07935 D2 -0.98871 -0.00010 -0.00084 -0.02555 -0.02639 -1.01510 D3 1.05100 0.00002 0.00021 -0.02909 -0.02889 1.02211 D4 -1.02243 -0.00003 0.00012 -0.02872 -0.02860 -1.05103 D5 1.16148 -0.00010 -0.00102 -0.02275 -0.02377 1.13770 D6 -3.08200 0.00003 0.00003 -0.02629 -0.02627 -3.10827 D7 0.99292 -0.00014 0.00034 -0.03187 -0.03153 0.96139 D8 -3.10636 -0.00021 -0.00080 -0.02591 -0.02670 -3.13306 D9 -1.06665 -0.00008 0.00025 -0.02944 -0.02920 -1.09585 D10 -0.95701 0.00012 -0.00036 0.00979 0.00943 -0.94758 D11 1.15182 0.00015 -0.00001 0.00763 0.00762 1.15944 D12 -3.04460 0.00009 -0.00016 0.00786 0.00770 -3.03690 D13 -3.09966 0.00006 -0.00034 0.00862 0.00829 -3.09138 D14 -0.99083 0.00009 0.00002 0.00646 0.00647 -0.98436 D15 1.09593 0.00003 -0.00013 0.00669 0.00656 1.10249 D16 1.15638 -0.00013 -0.00018 0.00488 0.00469 1.16108 D17 -3.01797 -0.00009 0.00017 0.00271 0.00288 -3.01509 D18 -0.93121 -0.00016 0.00002 0.00294 0.00296 -0.92824 D19 -1.07235 0.00055 0.00335 0.06887 0.07222 -1.00013 D20 1.16804 0.00034 0.00305 0.06415 0.06720 1.23525 D21 -3.08709 0.00033 0.00348 0.06267 0.06615 -3.02094 D22 3.01770 0.00042 0.00483 0.06000 0.06484 3.08254 D23 -1.02509 0.00021 0.00454 0.05528 0.05982 -0.96527 D24 1.00296 0.00020 0.00497 0.05380 0.05877 1.06173 D25 0.95057 0.00012 0.00315 0.06390 0.06705 1.01762 D26 -3.09222 -0.00009 0.00286 0.05917 0.06203 -3.03020 D27 -1.06418 -0.00009 0.00328 0.05769 0.06098 -1.00320 D28 -3.03179 0.00013 0.00146 -0.02552 -0.02407 -3.05586 D29 -0.92763 0.00004 0.00213 -0.03197 -0.02984 -0.95747 D30 1.17612 0.00014 0.00213 -0.03011 -0.02798 1.14814 D31 -0.82787 -0.00033 0.00007 -0.02168 -0.02161 -0.84948 D32 1.27629 -0.00042 0.00073 -0.02813 -0.02739 1.24891 D33 -2.90314 -0.00033 0.00074 -0.02627 -0.02553 -2.92867 D34 1.24434 0.00016 0.00123 -0.02265 -0.02143 1.22291 D35 -2.93469 0.00007 0.00190 -0.02909 -0.02720 -2.96188 D36 -0.83094 0.00016 0.00190 -0.02723 -0.02534 -0.85627 D37 3.07850 0.00008 -0.00327 0.04841 0.04513 3.12363 D38 0.97093 0.00078 -0.00272 0.05227 0.04956 1.02048 D39 -1.12375 0.00047 -0.00356 0.05255 0.04900 -1.07475 D40 -2.77302 -0.00010 -0.00382 0.02902 0.02519 -2.74782 D41 -0.64916 -0.00008 -0.00414 0.03302 0.02888 -0.62028 D42 1.37141 -0.00005 -0.00409 0.03271 0.02862 1.40003 D43 1.24815 0.00006 -0.00395 0.03657 0.03262 1.28076 D44 -2.91118 0.00008 -0.00427 0.04057 0.03630 -2.87488 D45 -0.89061 0.00011 -0.00422 0.04026 0.03604 -0.85457 D46 -0.78136 0.00000 -0.00368 0.03117 0.02749 -0.75387 D47 1.34249 0.00003 -0.00400 0.03517 0.03118 1.37367 D48 -2.92012 0.00005 -0.00395 0.03486 0.03091 -2.88921 D49 3.06463 0.00017 -0.00255 0.02374 0.02119 3.08581 D50 -1.13800 0.00016 -0.00213 0.02015 0.01802 -1.11998 D51 0.97756 0.00013 -0.00208 0.01915 0.01708 0.99464 D52 -0.96725 -0.00019 -0.00300 0.01903 0.01602 -0.95123 D53 1.11331 -0.00021 -0.00258 0.01544 0.01286 1.12617 D54 -3.05432 -0.00023 -0.00253 0.01444 0.01191 -3.04241 D55 1.06061 0.00008 -0.00327 0.02695 0.02367 1.08428 D56 3.14117 0.00006 -0.00285 0.02336 0.02051 -3.12151 D57 -1.02645 0.00004 -0.00280 0.02236 0.01956 -1.00689 D58 3.07771 0.00014 -0.00172 0.03561 0.03389 3.11159 D59 -1.11152 0.00014 -0.00201 0.03806 0.03604 -1.07548 D60 0.99334 0.00009 -0.00150 0.03339 0.03189 1.02523 D61 0.96056 0.00015 -0.00181 0.03597 0.03416 0.99473 D62 3.05452 0.00016 -0.00211 0.03842 0.03632 3.09084 D63 -1.12381 0.00011 -0.00160 0.03376 0.03217 -1.09164 D64 -1.06042 -0.00005 -0.00147 0.03058 0.02910 -1.03131 D65 1.03355 -0.00004 -0.00177 0.03303 0.03126 1.06480 D66 3.13840 -0.00009 -0.00126 0.02836 0.02711 -3.11768 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.200025 0.001800 NO RMS Displacement 0.057360 0.001200 NO Predicted change in Energy=-1.426467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005118 0.004461 0.002504 2 6 0 0.014013 0.029341 1.546064 3 6 0 1.467791 0.042966 2.128119 4 6 0 2.311737 -1.162513 1.654123 5 6 0 3.490689 -1.497204 2.575609 6 1 0 4.033812 -2.374878 2.209413 7 1 0 4.208472 -0.673045 2.645967 8 1 0 3.146320 -1.721522 3.592607 9 1 0 1.653424 -2.032537 1.576936 10 1 0 2.692560 -0.968502 0.642745 11 6 0 2.208192 1.371696 1.905176 12 1 0 3.193248 1.342234 2.380429 13 1 0 2.366999 1.566292 0.838407 14 1 0 1.666584 2.223555 2.325722 15 1 0 1.329149 -0.068676 3.218346 16 6 0 -0.809250 1.199730 2.112305 17 1 0 -0.710525 1.249406 3.204138 18 1 0 -0.490010 2.163477 1.706305 19 1 0 -1.866028 1.057773 1.874718 20 8 0 -0.629998 -1.199720 1.943324 21 1 0 -0.621601 -1.226944 2.916608 22 6 0 -1.399015 -0.096199 -0.630040 23 1 0 -1.940135 -0.957978 -0.231828 24 1 0 -2.000924 0.799045 -0.444612 25 1 0 -1.313734 -0.214892 -1.715246 26 1 0 0.503765 0.901647 -0.368933 27 1 0 0.590152 -0.854305 -0.323458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543879 0.000000 3 C 2.586345 1.566027 0.000000 4 C 3.075303 2.590700 1.545994 0.000000 5 C 4.593096 3.934155 2.581567 1.533324 0.000000 6 H 5.181183 4.730653 3.526619 2.178008 1.095169 7 H 5.020085 4.392791 2.879614 2.195664 1.095171 8 H 5.079313 4.131005 2.841761 2.183287 1.096902 9 H 3.062508 2.634380 2.155453 1.093743 2.158581 10 H 2.938372 2.997714 2.174732 1.097976 2.156965 11 C 3.223078 2.597171 1.537342 2.548719 3.213233 12 H 4.204011 3.539405 2.174618 2.752879 2.861638 13 H 2.960573 2.898196 2.189167 2.848653 3.696695 14 H 3.621644 2.855421 2.198529 3.511798 4.151367 15 H 3.482421 2.129722 1.104663 2.146800 2.669467 16 C 2.554713 1.538896 2.554069 3.940899 5.096820 17 H 3.506843 2.182366 2.712632 4.165809 5.058568 18 H 2.792742 2.198693 2.916758 4.349105 5.477430 19 H 2.842118 2.168004 3.494051 4.736249 5.976083 20 O 2.367976 1.443314 2.445227 2.956150 4.179514 21 H 3.223106 1.964853 2.569035 3.194133 4.135244 22 C 1.534012 2.597660 3.980625 4.485989 6.012337 23 H 2.173819 2.820354 4.264410 4.655862 6.137289 24 H 2.194201 2.935168 4.384356 5.181838 6.674751 25 H 2.170543 3.529690 4.751297 5.039313 6.567971 26 H 1.096299 2.160553 2.811040 3.409146 4.831825 27 H 1.094567 2.146597 2.754192 2.640014 4.151027 6 7 8 9 10 6 H 0.000000 7 H 1.765593 0.000000 8 H 1.768543 1.767371 0.000000 9 H 2.486659 3.085339 2.527528 0.000000 10 H 2.496257 2.529463 3.078088 1.756328 0.000000 11 C 4.178787 2.954803 3.646300 3.464724 2.702752 12 H 3.814802 2.272122 3.295175 3.795489 2.934235 13 H 4.493411 3.416566 4.359206 3.742484 2.563094 14 H 5.173285 3.867046 4.399801 4.321478 3.751568 15 H 3.694822 2.997229 2.484769 2.579947 3.049966 16 C 6.020174 5.382343 5.135323 4.098650 4.373043 17 H 6.052573 5.310735 4.883909 4.359724 4.802170 18 H 6.427655 5.568173 5.645728 4.713552 4.590120 19 H 6.833976 6.363184 5.983248 4.693105 5.138508 20 O 4.816941 4.917508 4.153671 2.458015 3.575522 21 H 4.846725 4.869256 3.859897 2.760333 4.027518 22 C 6.539914 6.519883 6.413461 4.235272 4.372857 23 H 6.607216 6.794722 6.409471 4.164129 4.714536 24 H 7.316807 7.090510 7.010457 5.045668 5.131799 25 H 6.976011 7.051584 7.094739 4.790232 4.709399 26 H 5.463032 5.029327 5.436719 3.703723 3.051520 27 H 4.537220 4.684290 4.756220 2.475939 2.316616 11 12 13 14 15 11 C 0.000000 12 H 1.094107 0.000000 13 H 1.095939 1.763724 0.000000 14 H 1.093555 1.763640 1.770503 0.000000 15 H 2.138178 2.483473 3.068283 2.482934 0.000000 16 C 3.029428 4.013999 3.441765 2.687660 2.721201 17 H 3.197056 3.990810 3.894645 2.715000 2.428542 18 H 2.819000 3.833441 3.045058 2.244589 3.252401 19 H 4.086410 5.092439 4.387602 3.747238 3.644637 20 O 3.830007 4.611919 4.225359 4.139966 2.596767 21 H 3.972864 4.630468 4.588335 4.182209 2.288679 22 C 4.646932 5.676345 4.370707 4.849297 4.717383 23 H 5.215628 6.202135 5.105756 5.447167 4.835574 24 H 4.854492 5.937620 4.616661 4.811921 5.025891 25 H 5.294212 6.285864 4.820950 5.581911 5.598798 26 H 2.880554 3.871231 2.317556 3.218812 3.806751 27 H 3.541178 4.348781 3.219690 4.201199 3.702391 16 17 18 19 20 16 C 0.000000 17 H 1.097412 0.000000 18 H 1.093416 1.768518 0.000000 19 H 1.092419 1.771798 1.773237 0.000000 20 O 2.412063 2.755785 3.374443 2.574636 0.000000 21 H 2.563369 2.494572 3.602374 2.802511 0.973701 22 C 3.089937 4.121358 3.375046 2.797063 2.903678 23 H 3.380764 4.265014 3.950026 2.916553 2.550722 24 H 2.849291 3.896323 2.961584 2.337611 3.402460 25 H 4.111667 5.168014 4.247608 3.848707 3.850002 26 H 2.823013 3.789759 2.624198 3.267149 3.323807 27 H 3.479989 4.308282 3.793902 3.810622 2.597379 21 22 23 24 25 21 H 0.000000 22 C 3.802850 0.000000 23 H 3.423963 1.092724 0.000000 24 H 4.159923 1.094596 1.770904 0.000000 25 H 4.791385 1.095004 1.773438 1.764882 0.000000 26 H 4.073344 2.164358 3.074028 2.507932 2.522404 27 H 3.479258 2.150698 2.534067 3.076023 2.443503 26 27 26 H 0.000000 27 H 1.758664 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303692 -0.474818 -0.912502 2 6 0 -0.653381 0.158971 0.336086 3 6 0 0.874564 0.440381 0.139539 4 6 0 1.673179 -0.831338 -0.227943 5 6 0 3.168670 -0.742796 0.098784 6 1 0 3.678101 -1.678938 -0.153231 7 1 0 3.666643 0.060796 -0.454085 8 1 0 3.329460 -0.555714 1.167588 9 1 0 1.234504 -1.678155 0.307538 10 1 0 1.553240 -1.043050 -1.298617 11 6 0 1.168420 1.591825 -0.835780 12 1 0 2.245065 1.778958 -0.889490 13 1 0 0.828449 1.352832 -1.849873 14 1 0 0.688075 2.525801 -0.531116 15 1 0 1.225218 0.765347 1.135390 16 6 0 -1.388337 1.435505 0.781622 17 1 0 -0.859288 1.915532 1.614686 18 1 0 -1.469487 2.168252 -0.025878 19 1 0 -2.395375 1.183075 1.121522 20 8 0 -0.809932 -0.829463 1.376108 21 1 0 -0.394385 -0.469325 2.179672 22 6 0 -2.781640 -0.854507 -0.755344 23 1 0 -2.921384 -1.502626 0.113252 24 1 0 -3.421581 0.024712 -0.630484 25 1 0 -3.130601 -1.390377 -1.644221 26 1 0 -1.188698 0.215539 -1.756336 27 1 0 -0.735204 -1.376301 -1.161955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2856191 0.9845845 0.9131152 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.3651681746 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.58D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.030907 0.003245 0.001910 Ang= 3.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.918226928 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0098 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 -0.000224673 0.000263008 0.001595995 2 6 -0.000646978 -0.000586537 0.000368373 3 6 -0.001266570 -0.000183074 -0.000897381 4 6 -0.000399087 0.001360128 0.000161655 5 6 -0.000850870 -0.000074551 0.000084021 6 1 0.000459342 -0.000365996 -0.000114181 7 1 0.000513797 0.000388863 -0.000060750 8 1 -0.000124923 -0.000217696 0.000333168 9 1 -0.000381421 -0.001298215 0.000480536 10 1 0.000162820 0.000221656 -0.000338280 11 6 0.000212087 -0.000795693 -0.000270943 12 1 0.000698273 0.000638066 0.000235450 13 1 0.000069134 0.000126165 -0.000452969 14 1 0.000379576 0.000411003 0.000472415 15 1 0.000182829 -0.000088325 0.000094460 16 6 0.000712790 -0.000580593 -0.001325198 17 1 -0.000103210 -0.000038650 0.000642060 18 1 -0.000353241 0.001070785 -0.000244170 19 1 -0.000615493 0.000234944 0.000103050 20 8 0.001589546 -0.000945426 0.002161327 21 1 -0.000379340 0.000182288 -0.002564729 22 6 0.000840231 0.000122841 0.000775479 23 1 -0.000395306 -0.000471741 0.000006259 24 1 -0.000447499 0.000567691 0.000092870 25 1 -0.000092240 -0.000037551 -0.000605316 26 1 0.000367401 0.000459497 -0.000228825 27 1 0.000093026 -0.000362886 -0.000504376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564729 RMS 0.000680838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570236 RMS 0.000460236 Search for a local minimum. Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.55D-05 DEPred=-1.43D-04 R= 1.08D-01 Trust test= 1.08D-01 RLast= 2.82D-01 DXMaxT set to 7.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00162 0.00230 0.00230 0.00237 0.00271 Eigenvalues --- 0.00287 0.00576 0.01025 0.03020 0.03261 Eigenvalues --- 0.03343 0.04044 0.04703 0.04721 0.04867 Eigenvalues --- 0.04990 0.05267 0.05303 0.05336 0.05388 Eigenvalues --- 0.05458 0.05478 0.05566 0.05581 0.06521 Eigenvalues --- 0.07167 0.08508 0.08647 0.12397 0.12510 Eigenvalues --- 0.15423 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16062 0.16418 0.16564 0.17406 Eigenvalues --- 0.17895 0.18975 0.21824 0.22271 0.26943 Eigenvalues --- 0.27940 0.28075 0.28288 0.28820 0.28859 Eigenvalues --- 0.29951 0.31694 0.32006 0.32084 0.32090 Eigenvalues --- 0.32125 0.32136 0.32150 0.32155 0.32167 Eigenvalues --- 0.32210 0.32225 0.32251 0.32274 0.32299 Eigenvalues --- 0.32311 0.32543 0.33453 0.41306 0.59649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.22268159D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52912 0.52546 -0.05458 Iteration 1 RMS(Cart)= 0.02777254 RMS(Int)= 0.00017141 Iteration 2 RMS(Cart)= 0.00032089 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91751 -0.00113 -0.00072 -0.00129 -0.00201 2.91550 R2 2.89886 -0.00004 -0.00007 0.00006 -0.00001 2.89886 R3 2.07170 0.00062 0.00025 0.00091 0.00115 2.07286 R4 2.06843 0.00049 0.00001 0.00128 0.00129 2.06972 R5 2.95936 -0.00042 -0.00005 -0.00101 -0.00106 2.95830 R6 2.90809 0.00041 0.00093 -0.00035 0.00058 2.90868 R7 2.72747 -0.00001 -0.00334 0.00425 0.00091 2.72838 R8 2.92151 -0.00054 -0.00071 -0.00009 -0.00079 2.92071 R9 2.90516 0.00099 -0.00010 0.00199 0.00189 2.90705 R10 2.08751 0.00008 0.00033 -0.00011 0.00022 2.08773 R11 2.89756 0.00021 0.00047 -0.00021 0.00026 2.89783 R12 2.06688 0.00123 0.00086 0.00108 0.00194 2.06882 R13 2.07487 0.00040 -0.00027 0.00140 0.00113 2.07601 R14 2.06957 0.00056 0.00035 0.00074 0.00110 2.07067 R15 2.06957 0.00062 0.00002 0.00130 0.00132 2.07090 R16 2.07284 0.00040 0.00018 0.00071 0.00089 2.07373 R17 2.06756 0.00071 0.00021 0.00120 0.00141 2.06897 R18 2.07103 0.00048 0.00028 0.00059 0.00088 2.07190 R19 2.06652 0.00031 0.00028 0.00053 0.00081 2.06733 R20 2.07381 0.00062 0.00050 0.00053 0.00103 2.07484 R21 2.06626 0.00094 0.00029 0.00158 0.00187 2.06812 R22 2.06437 0.00054 0.00047 0.00054 0.00101 2.06538 R23 1.84003 -0.00257 -0.00178 -0.00034 -0.00212 1.83790 R24 2.06495 0.00057 0.00033 0.00088 0.00121 2.06616 R25 2.06849 0.00072 0.00031 0.00104 0.00135 2.06984 R26 2.06926 0.00060 0.00047 0.00064 0.00112 2.07038 A1 2.00929 -0.00066 -0.00024 -0.00127 -0.00151 2.00778 A2 1.89631 0.00012 0.00026 -0.00059 -0.00033 1.89598 A3 1.87931 0.00053 0.00261 -0.00099 0.00163 1.88094 A4 1.91323 0.00016 -0.00087 0.00036 -0.00051 1.91271 A5 1.89641 0.00002 -0.00148 0.00230 0.00082 1.89723 A6 1.86370 -0.00014 -0.00023 0.00028 0.00005 1.86375 A7 1.96410 0.00023 0.00160 -0.00343 -0.00183 1.96227 A8 1.95358 -0.00108 -0.00243 0.00001 -0.00242 1.95116 A9 1.82961 0.00026 0.00170 -0.00228 -0.00058 1.82903 A10 1.93184 0.00076 -0.00062 0.00350 0.00287 1.93471 A11 1.89582 -0.00084 -0.00070 -0.00124 -0.00194 1.89387 A12 1.88353 0.00064 0.00060 0.00335 0.00395 1.88748 A13 1.96712 -0.00055 0.00063 -0.00259 -0.00195 1.96516 A14 1.98309 0.00095 0.00196 0.00086 0.00282 1.98591 A15 1.82289 0.00001 0.00005 0.00117 0.00121 1.82410 A16 1.94611 -0.00030 0.00019 -0.00132 -0.00112 1.94499 A17 1.86742 -0.00006 -0.00261 0.00081 -0.00180 1.86563 A18 1.86598 -0.00006 -0.00066 0.00153 0.00087 1.86685 A19 1.98851 -0.00017 0.00161 -0.00303 -0.00142 1.98709 A20 1.88948 0.00040 0.00053 0.00074 0.00127 1.89075 A21 1.91131 -0.00006 0.00092 -0.00110 -0.00017 1.91114 A22 1.90876 -0.00046 -0.00233 0.00019 -0.00214 1.90662 A23 1.90230 0.00018 -0.00030 0.00110 0.00080 1.90310 A24 1.85908 0.00014 -0.00059 0.00246 0.00188 1.86096 A25 1.93402 0.00022 -0.00045 0.00107 0.00061 1.93464 A26 1.95873 0.00002 0.00131 -0.00166 -0.00036 1.95838 A27 1.93954 -0.00001 0.00032 -0.00024 0.00008 1.93962 A28 1.87500 -0.00019 -0.00109 0.00045 -0.00065 1.87436 A29 1.87740 -0.00011 -0.00057 0.00042 -0.00015 1.87725 A30 1.87559 0.00006 0.00038 0.00005 0.00043 1.87602 A31 1.92553 0.00078 0.00169 0.00035 0.00204 1.92757 A32 1.94380 -0.00012 0.00044 -0.00056 -0.00012 1.94368 A33 1.95949 0.00037 0.00062 0.00007 0.00069 1.96018 A34 1.87248 -0.00030 -0.00014 -0.00060 -0.00075 1.87174 A35 1.87532 -0.00074 -0.00252 0.00024 -0.00228 1.87304 A36 1.88366 -0.00007 -0.00026 0.00050 0.00023 1.88389 A37 1.93091 -0.00014 0.00120 -0.00223 -0.00103 1.92988 A38 1.95792 0.00082 0.00155 0.00111 0.00266 1.96058 A39 1.91629 0.00034 0.00026 0.00068 0.00093 1.91722 A40 1.87891 -0.00021 0.00031 -0.00034 -0.00003 1.87888 A41 1.88524 -0.00026 -0.00186 0.00069 -0.00117 1.88407 A42 1.89254 -0.00060 -0.00164 0.00010 -0.00154 1.89100 A43 1.87034 0.00012 0.00219 -0.00256 -0.00037 1.86997 A44 1.92992 0.00025 0.00109 -0.00034 0.00074 1.93066 A45 1.95643 0.00002 0.00078 -0.00097 -0.00019 1.95624 A46 1.92304 0.00012 0.00070 -0.00068 0.00001 1.92305 A47 1.88702 -0.00011 -0.00052 0.00061 0.00010 1.88711 A48 1.89045 -0.00020 -0.00146 0.00114 -0.00033 1.89013 A49 1.87483 -0.00011 -0.00073 0.00035 -0.00038 1.87445 D1 3.07935 -0.00021 0.01450 -0.00181 0.01269 3.09204 D2 -1.01510 0.00015 0.01298 0.00019 0.01317 -1.00193 D3 1.02211 0.00053 0.01347 0.00285 0.01632 1.03843 D4 -1.05103 -0.00037 0.01339 -0.00271 0.01068 -1.04035 D5 1.13770 -0.00002 0.01187 -0.00071 0.01116 1.14887 D6 -3.10827 0.00036 0.01235 0.00195 0.01431 -3.09397 D7 0.96139 -0.00019 0.01462 -0.00319 0.01142 0.97281 D8 -3.13306 0.00016 0.01310 -0.00120 0.01191 -3.12116 D9 -1.09585 0.00054 0.01359 0.00146 0.01505 -1.08080 D10 -0.94758 -0.00020 -0.00420 -0.00050 -0.00470 -0.95228 D11 1.15944 -0.00015 -0.00358 -0.00061 -0.00419 1.15525 D12 -3.03690 -0.00019 -0.00352 -0.00126 -0.00478 -3.04168 D13 -3.09138 -0.00001 -0.00368 0.00092 -0.00276 -3.09414 D14 -0.98436 0.00004 -0.00306 0.00081 -0.00225 -0.98661 D15 1.10249 0.00000 -0.00300 0.00016 -0.00284 1.09965 D16 1.16108 0.00006 -0.00209 -0.00092 -0.00300 1.15807 D17 -3.01509 0.00011 -0.00147 -0.00103 -0.00249 -3.01758 D18 -0.92824 0.00007 -0.00141 -0.00167 -0.00308 -0.93132 D19 -1.00013 -0.00058 -0.03621 -0.00314 -0.03935 -1.03948 D20 1.23525 -0.00065 -0.03366 -0.00652 -0.04018 1.19507 D21 -3.02094 -0.00024 -0.03344 -0.00353 -0.03697 -3.05792 D22 3.08254 0.00007 -0.03372 -0.00328 -0.03699 3.04555 D23 -0.96527 0.00000 -0.03116 -0.00666 -0.03782 -1.00309 D24 1.06173 0.00040 -0.03095 -0.00367 -0.03462 1.02711 D25 1.01762 -0.00065 -0.03365 -0.00866 -0.04230 0.97531 D26 -3.03020 -0.00072 -0.03109 -0.01204 -0.04313 -3.07333 D27 -1.00320 -0.00032 -0.03088 -0.00906 -0.03993 -1.04313 D28 -3.05586 -0.00008 0.01037 -0.00757 0.00280 -3.05306 D29 -0.95747 0.00011 0.01265 -0.00880 0.00384 -0.95363 D30 1.14814 0.00012 0.01177 -0.00747 0.00430 1.15243 D31 -0.84948 0.00000 0.01013 -0.00937 0.00076 -0.84872 D32 1.24891 0.00018 0.01241 -0.01060 0.00181 1.25072 D33 -2.92867 0.00020 0.01154 -0.00927 0.00226 -2.92641 D34 1.22291 -0.00019 0.00928 -0.00682 0.00247 1.22538 D35 -2.96188 0.00000 0.01156 -0.00804 0.00352 -2.95836 D36 -0.85627 0.00001 0.01068 -0.00672 0.00397 -0.85230 D37 3.12363 0.00048 -0.01909 0.03275 0.01366 3.13729 D38 1.02048 0.00049 -0.02154 0.03863 0.01709 1.03757 D39 -1.07475 -0.00032 -0.02073 0.03320 0.01248 -1.06227 D40 -2.74782 0.00043 -0.00934 0.00794 -0.00141 -2.74923 D41 -0.62028 0.00001 -0.01087 0.00670 -0.00417 -0.62445 D42 1.40003 0.00036 -0.01078 0.00945 -0.00133 1.39870 D43 1.28076 -0.00016 -0.01275 0.01009 -0.00267 1.27810 D44 -2.87488 -0.00058 -0.01428 0.00886 -0.00543 -2.88031 D45 -0.85457 -0.00022 -0.01419 0.01160 -0.00259 -0.85716 D46 -0.75387 0.00011 -0.01052 0.00847 -0.00204 -0.75591 D47 1.37367 -0.00030 -0.01205 0.00724 -0.00481 1.36887 D48 -2.88921 0.00005 -0.01195 0.00999 -0.00196 -2.89117 D49 3.08581 0.00024 -0.00830 0.02746 0.01917 3.10498 D50 -1.11998 0.00030 -0.00709 0.02658 0.01950 -1.10048 D51 0.99464 0.00040 -0.00667 0.02687 0.02020 1.01483 D52 -0.95123 0.00004 -0.00556 0.02345 0.01789 -0.93334 D53 1.12617 0.00010 -0.00435 0.02257 0.01821 1.14438 D54 -3.04241 0.00019 -0.00394 0.02286 0.01892 -3.02349 D55 1.08428 -0.00024 -0.00899 0.02463 0.01564 1.09992 D56 -3.12151 -0.00018 -0.00778 0.02375 0.01597 -3.10554 D57 -1.00689 -0.00008 -0.00737 0.02403 0.01667 -0.99023 D58 3.11159 0.00009 -0.01482 0.02416 0.00933 3.12093 D59 -1.07548 0.00001 -0.01565 0.02434 0.00870 -1.06678 D60 1.02523 0.00009 -0.01403 0.02309 0.00906 1.03429 D61 0.99473 0.00003 -0.01489 0.02513 0.01023 1.00496 D62 3.09084 -0.00005 -0.01571 0.02531 0.00960 3.10043 D63 -1.09164 0.00003 -0.01410 0.02406 0.00996 -1.08168 D64 -1.03131 0.00002 -0.01273 0.02146 0.00873 -1.02258 D65 1.06480 -0.00006 -0.01355 0.02164 0.00809 1.07289 D66 -3.11768 0.00002 -0.01194 0.02039 0.00846 -3.10922 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.100003 0.001800 NO RMS Displacement 0.027803 0.001200 NO Predicted change in Energy=-1.091218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003746 0.020353 0.001111 2 6 0 0.015951 0.023565 1.543798 3 6 0 1.470336 0.046024 2.122542 4 6 0 2.307384 -1.172888 1.672651 5 6 0 3.488261 -1.489838 2.598168 6 1 0 4.033801 -2.372438 2.245933 7 1 0 4.204703 -0.662453 2.653646 8 1 0 3.145517 -1.698321 3.619583 9 1 0 1.646371 -2.043985 1.619973 10 1 0 2.685091 -1.002949 0.655140 11 6 0 2.218442 1.366170 1.869460 12 1 0 3.212424 1.336295 2.327510 13 1 0 2.359995 1.545829 0.797178 14 1 0 1.692323 2.228688 2.289049 15 1 0 1.334862 -0.043297 3.215342 16 6 0 -0.822272 1.176982 2.123592 17 1 0 -0.722106 1.215397 3.216295 18 1 0 -0.518856 2.151261 1.728067 19 1 0 -1.878293 1.023515 1.887350 20 8 0 -0.609156 -1.221388 1.923105 21 1 0 -0.611143 -1.256696 2.895039 22 6 0 -1.398918 -0.070183 -0.630143 23 1 0 -1.939288 -0.939928 -0.246751 24 1 0 -2.001343 0.821816 -0.427344 25 1 0 -1.315861 -0.168997 -1.718108 26 1 0 0.504375 0.923821 -0.357734 27 1 0 0.591718 -0.833647 -0.339005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542815 0.000000 3 C 2.583418 1.565467 0.000000 4 C 3.091794 2.588198 1.545574 0.000000 5 C 4.606462 3.931796 2.580138 1.533463 0.000000 6 H 5.202543 4.730427 3.526405 2.179010 1.095749 7 H 5.021275 4.387257 2.874156 2.196067 1.095871 8 H 5.095589 4.131338 2.844310 2.183824 1.097372 9 H 3.099208 2.634167 2.156780 1.094771 2.157893 10 H 2.950381 2.994620 2.174682 1.098576 2.158124 11 C 3.200011 2.599925 1.538343 2.548227 3.209398 12 H 4.181815 3.543290 2.177540 2.746622 2.852432 13 H 2.923708 2.892969 2.190320 2.856684 3.705647 14 H 3.603894 2.868482 2.200234 3.511263 4.141061 15 H 3.482413 2.130271 1.104781 2.145151 2.666555 16 C 2.551999 1.539205 2.556388 3.939542 5.090958 17 H 3.504507 2.182301 2.714872 4.155063 5.042575 18 H 2.790785 2.201605 2.923101 4.363562 5.483764 19 H 2.842210 2.169352 3.496301 4.731826 5.968426 20 O 2.366961 1.443794 2.443439 2.927676 4.161322 21 H 3.220963 1.964222 2.574177 3.165290 4.116747 22 C 1.534009 2.595508 3.977863 4.500611 6.026768 23 H 2.174833 2.820876 4.267457 4.666112 6.152581 24 H 2.194609 2.931225 4.376794 5.191720 6.680810 25 H 2.170994 3.528573 4.749707 5.062899 6.591999 26 H 1.096910 2.159824 2.802745 3.430670 4.844242 27 H 1.095250 2.147386 2.757718 2.665587 4.177025 6 7 8 9 10 6 H 0.000000 7 H 1.766207 0.000000 8 H 1.769292 1.768596 0.000000 9 H 2.489885 3.085801 2.522966 0.000000 10 H 2.495023 2.533610 3.079522 1.758863 0.000000 11 C 4.173062 2.945418 3.648767 3.466795 2.702787 12 H 3.799475 2.255210 3.298912 3.792020 2.923519 13 H 4.500370 3.424314 4.371215 3.751402 2.573350 14 H 5.162823 3.847555 4.393575 4.324987 3.754827 15 H 3.694445 2.989121 2.486159 2.577788 3.049374 16 C 6.016211 5.379122 5.123349 4.089311 4.382927 17 H 6.035960 5.302484 4.859105 4.333762 4.805160 18 H 6.438845 5.575454 5.641342 4.722286 4.622282 19 H 6.827440 6.358658 5.970569 4.680204 5.142896 20 O 4.794391 4.900953 4.147658 2.419909 3.536597 21 H 4.820967 4.858371 3.851297 2.709611 3.993332 22 C 6.564040 6.521857 6.431399 4.269977 4.381910 23 H 6.628978 6.799847 6.432646 4.190531 4.711927 24 H 7.332982 7.085940 7.015616 5.070517 5.144337 25 H 7.013391 7.059203 7.122757 4.840783 4.726034 26 H 5.486461 5.027633 5.447046 3.744777 3.081214 27 H 4.571402 4.694563 4.789568 2.532747 2.323618 11 12 13 14 15 11 C 0.000000 12 H 1.094853 0.000000 13 H 1.096404 1.764215 0.000000 14 H 1.093981 1.763109 1.771373 0.000000 15 H 2.139792 2.493343 3.069810 2.479458 0.000000 16 C 3.057175 4.042986 3.467311 2.730686 2.708178 17 H 3.237826 4.035478 3.932004 2.777770 2.411520 18 H 2.851168 3.865999 3.085593 2.282544 3.234863 19 H 4.111079 5.119275 4.407309 3.789868 3.636759 20 O 3.833229 4.616249 4.212014 4.163381 2.614762 21 H 3.992217 4.654606 4.591604 4.221503 2.315571 22 C 4.625626 5.656002 4.333378 4.833452 4.718265 23 H 5.204148 6.192588 5.074703 5.446008 4.848720 24 H 4.835102 5.919229 4.587474 4.795961 5.014762 25 H 5.264853 6.256060 4.772757 5.554761 5.601880 26 H 2.845011 3.835909 2.272453 3.181094 3.793665 27 H 3.516069 4.322852 3.174842 4.182810 3.716221 16 17 18 19 20 16 C 0.000000 17 H 1.097956 0.000000 18 H 1.094404 1.769738 0.000000 19 H 1.092952 1.771915 1.773486 0.000000 20 O 2.416152 2.760981 3.379490 2.579065 0.000000 21 H 2.561737 2.495348 3.603403 2.796510 0.972577 22 C 3.077498 4.111675 3.357153 2.786349 2.909995 23 H 3.368614 4.256717 3.933571 2.900554 2.560614 24 H 2.832600 3.881682 2.934448 2.326721 3.411374 25 H 4.100481 5.159207 4.230240 3.838976 3.855566 26 H 2.825077 3.789848 2.627580 3.275278 3.323267 27 H 3.479423 4.308697 3.796820 3.808762 2.590287 21 22 23 24 25 21 H 0.000000 22 C 3.802014 0.000000 23 H 3.425661 1.093365 0.000000 24 H 4.158256 1.095310 1.772063 0.000000 25 H 4.791747 1.095596 1.774229 1.765692 0.000000 26 H 4.071802 2.164434 3.075283 2.508759 2.521533 27 H 3.476333 2.151807 2.534916 3.077715 2.445924 26 27 26 H 0.000000 27 H 1.759737 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310136 -0.427760 -0.929477 2 6 0 -0.651692 0.140993 0.344591 3 6 0 0.872281 0.439578 0.147010 4 6 0 1.678654 -0.820206 -0.242226 5 6 0 3.174910 -0.722482 0.078983 6 1 0 3.694159 -1.647110 -0.196896 7 1 0 3.661175 0.099256 -0.458815 8 1 0 3.339398 -0.557757 1.151380 9 1 0 1.251684 -1.679039 0.285624 10 1 0 1.554727 -1.017746 -1.315767 11 6 0 1.156259 1.607761 -0.812784 12 1 0 2.233162 1.792682 -0.881968 13 1 0 0.798419 1.388518 -1.825693 14 1 0 0.686379 2.539267 -0.483685 15 1 0 1.225342 0.750575 1.146596 16 6 0 -1.391518 1.387417 0.862508 17 1 0 -0.856268 1.827761 1.714043 18 1 0 -1.488991 2.161859 0.095397 19 1 0 -2.393154 1.110500 1.201013 20 8 0 -0.789811 -0.905518 1.329618 21 1 0 -0.379995 -0.582538 2.150375 22 6 0 -2.789426 -0.806167 -0.782191 23 1 0 -2.928463 -1.498614 0.052454 24 1 0 -3.423149 0.069905 -0.607274 25 1 0 -3.147955 -1.292627 -1.696054 26 1 0 -1.196426 0.303559 -1.739078 27 1 0 -0.747557 -1.319111 -1.227087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972422 0.9816093 0.9145128 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.4073424305 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.019351 -0.001613 -0.001208 Ang= -2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.918342099 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0099 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 -0.000124192 0.000284672 0.000773941 2 6 -0.000295644 -0.000642937 -0.000180128 3 6 -0.000738572 -0.000062731 -0.000257346 4 6 -0.000178974 0.000627087 -0.000219922 5 6 -0.000324192 0.000034334 0.000051472 6 1 0.000205876 -0.000105285 -0.000010066 7 1 0.000283483 -0.000026198 0.000008195 8 1 -0.000037263 -0.000079347 0.000067629 9 1 -0.000003739 -0.000362709 0.000133707 10 1 0.000067075 -0.000003251 -0.000040460 11 6 -0.000008322 -0.000614592 -0.000200458 12 1 0.000150092 0.000445726 0.000132437 13 1 0.000136485 0.000035786 0.000044128 14 1 0.000029547 0.000295039 0.000223234 15 1 0.000195710 -0.000054595 0.000051029 16 6 0.000719462 -0.000526231 -0.000483945 17 1 -0.000092824 0.000057417 0.000285532 18 1 -0.000133159 0.000415298 -0.000082275 19 1 -0.000241576 0.000250250 0.000128165 20 8 0.000747984 0.000122915 0.001488614 21 1 -0.000349289 0.000078475 -0.001418811 22 6 0.000528641 0.000027143 0.000359406 23 1 -0.000200417 -0.000165177 -0.000088628 24 1 -0.000148631 0.000144491 -0.000077650 25 1 -0.000150251 -0.000041881 -0.000235173 26 1 -0.000056216 0.000027696 -0.000206645 27 1 0.000018908 -0.000161394 -0.000245980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488614 RMS 0.000363875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421207 RMS 0.000192125 Search for a local minimum. Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-04 DEPred=-1.09D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.2648D+00 4.2504D-01 Trust test= 1.06D+00 RLast= 1.42D-01 DXMaxT set to 7.52D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00167 0.00230 0.00233 0.00245 0.00278 Eigenvalues --- 0.00287 0.00725 0.00906 0.03043 0.03276 Eigenvalues --- 0.03362 0.04121 0.04717 0.04726 0.04867 Eigenvalues --- 0.05018 0.05256 0.05311 0.05333 0.05393 Eigenvalues --- 0.05468 0.05491 0.05566 0.05580 0.06500 Eigenvalues --- 0.07297 0.08510 0.08861 0.12345 0.12500 Eigenvalues --- 0.15896 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16021 0.16132 0.16391 0.17007 0.17632 Eigenvalues --- 0.17965 0.18539 0.21949 0.22274 0.26921 Eigenvalues --- 0.27941 0.28084 0.28293 0.28856 0.28869 Eigenvalues --- 0.29667 0.31722 0.31895 0.32084 0.32089 Eigenvalues --- 0.32112 0.32135 0.32153 0.32159 0.32175 Eigenvalues --- 0.32215 0.32226 0.32236 0.32272 0.32295 Eigenvalues --- 0.32312 0.32538 0.32762 0.42180 0.59071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.12522574D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02324 -0.00292 -0.07872 0.05840 Iteration 1 RMS(Cart)= 0.01162639 RMS(Int)= 0.00008956 Iteration 2 RMS(Cart)= 0.00011709 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91550 -0.00027 -0.00052 -0.00020 -0.00073 2.91477 R2 2.89886 -0.00001 -0.00002 0.00001 -0.00001 2.89885 R3 2.07286 0.00007 0.00005 0.00040 0.00045 2.07331 R4 2.06972 0.00021 0.00020 0.00054 0.00073 2.07046 R5 2.95830 -0.00021 -0.00022 -0.00055 -0.00077 2.95753 R6 2.90868 -0.00005 0.00025 -0.00078 -0.00053 2.90815 R7 2.72838 -0.00033 -0.00013 0.00055 0.00042 2.72880 R8 2.92071 -0.00006 -0.00026 0.00027 0.00001 2.92072 R9 2.90705 0.00025 0.00020 0.00109 0.00129 2.90833 R10 2.08773 0.00003 0.00002 0.00002 0.00004 2.08777 R11 2.89783 0.00021 0.00010 0.00048 0.00057 2.89840 R12 2.06882 0.00029 0.00021 0.00086 0.00107 2.06989 R13 2.07601 0.00006 0.00010 0.00032 0.00042 2.07643 R14 2.07067 0.00019 0.00010 0.00062 0.00072 2.07138 R15 2.07090 0.00016 0.00010 0.00066 0.00076 2.07166 R16 2.07373 0.00009 0.00007 0.00034 0.00041 2.07414 R17 2.06897 0.00018 0.00014 0.00060 0.00075 2.06972 R18 2.07190 -0.00002 0.00002 0.00010 0.00013 2.07203 R19 2.06733 0.00030 0.00012 0.00080 0.00092 2.06824 R20 2.07484 0.00028 0.00008 0.00091 0.00099 2.07582 R21 2.06812 0.00036 0.00029 0.00094 0.00123 2.06935 R22 2.06538 0.00017 0.00006 0.00059 0.00065 2.06603 R23 1.83790 -0.00142 -0.00038 -0.00180 -0.00218 1.83573 R24 2.06616 0.00020 0.00014 0.00055 0.00070 2.06686 R25 2.06984 0.00018 0.00011 0.00066 0.00078 2.07061 R26 2.07038 0.00023 0.00011 0.00069 0.00080 2.07118 A1 2.00778 -0.00003 -0.00019 -0.00010 -0.00029 2.00749 A2 1.89598 0.00014 0.00010 0.00108 0.00118 1.89716 A3 1.88094 0.00013 0.00014 0.00126 0.00140 1.88234 A4 1.91271 -0.00012 -0.00005 -0.00121 -0.00126 1.91146 A5 1.89723 -0.00011 0.00002 -0.00079 -0.00077 1.89645 A6 1.86375 -0.00002 -0.00001 -0.00021 -0.00022 1.86354 A7 1.96227 0.00032 -0.00052 0.00196 0.00145 1.96372 A8 1.95116 -0.00017 -0.00045 -0.00056 -0.00100 1.95016 A9 1.82903 -0.00004 -0.00013 0.00036 0.00022 1.82925 A10 1.93471 -0.00021 0.00004 -0.00078 -0.00073 1.93398 A11 1.89387 -0.00014 0.00024 -0.00212 -0.00189 1.89199 A12 1.88748 0.00025 0.00090 0.00112 0.00202 1.88949 A13 1.96516 -0.00006 -0.00043 0.00079 0.00036 1.96552 A14 1.98591 0.00015 0.00036 0.00152 0.00188 1.98778 A15 1.82410 0.00001 0.00029 -0.00038 -0.00009 1.82400 A16 1.94499 -0.00002 -0.00019 0.00046 0.00027 1.94526 A17 1.86563 0.00000 0.00001 -0.00152 -0.00151 1.86412 A18 1.86685 -0.00010 -0.00001 -0.00129 -0.00129 1.86555 A19 1.98709 0.00013 0.00002 -0.00033 -0.00031 1.98678 A20 1.89075 0.00010 0.00018 0.00040 0.00057 1.89132 A21 1.91114 -0.00002 -0.00001 0.00076 0.00075 1.91189 A22 1.90662 -0.00026 -0.00028 -0.00268 -0.00295 1.90366 A23 1.90310 -0.00001 0.00009 0.00062 0.00071 1.90381 A24 1.86096 0.00005 0.00000 0.00132 0.00133 1.86229 A25 1.93464 0.00010 -0.00005 0.00071 0.00066 1.93530 A26 1.95838 0.00024 0.00020 0.00079 0.00099 1.95937 A27 1.93962 -0.00006 0.00007 -0.00041 -0.00034 1.93929 A28 1.87436 -0.00021 -0.00022 -0.00110 -0.00132 1.87303 A29 1.87725 -0.00005 -0.00010 -0.00034 -0.00043 1.87682 A30 1.87602 -0.00003 0.00007 0.00027 0.00034 1.87637 A31 1.92757 0.00049 0.00053 0.00195 0.00248 1.93006 A32 1.94368 0.00008 0.00007 0.00065 0.00072 1.94440 A33 1.96018 0.00004 0.00003 0.00001 0.00003 1.96021 A34 1.87174 -0.00023 -0.00012 -0.00070 -0.00082 1.87092 A35 1.87304 -0.00038 -0.00052 -0.00231 -0.00283 1.87022 A36 1.88389 -0.00004 -0.00003 0.00023 0.00020 1.88409 A37 1.92988 0.00004 -0.00014 -0.00001 -0.00014 1.92974 A38 1.96058 0.00024 0.00071 0.00051 0.00123 1.96181 A39 1.91722 0.00038 0.00007 0.00228 0.00235 1.91957 A40 1.87888 -0.00013 -0.00002 -0.00066 -0.00067 1.87821 A41 1.88407 -0.00024 -0.00031 -0.00103 -0.00134 1.88273 A42 1.89100 -0.00033 -0.00037 -0.00124 -0.00161 1.88939 A43 1.86997 0.00025 0.00022 0.00045 0.00068 1.87065 A44 1.93066 0.00020 0.00027 0.00070 0.00097 1.93164 A45 1.95624 0.00007 0.00012 0.00001 0.00013 1.95637 A46 1.92305 0.00016 0.00000 0.00061 0.00062 1.92367 A47 1.88711 -0.00010 -0.00004 0.00005 0.00001 1.88713 A48 1.89013 -0.00020 -0.00023 -0.00066 -0.00089 1.88924 A49 1.87445 -0.00015 -0.00016 -0.00079 -0.00095 1.87350 D1 3.09204 0.00005 -0.00013 0.00568 0.00555 3.09759 D2 -1.00193 -0.00011 -0.00082 0.00574 0.00492 -0.99701 D3 1.03843 0.00008 -0.00006 0.00700 0.00694 1.04536 D4 -1.04035 -0.00001 -0.00025 0.00486 0.00461 -1.03574 D5 1.14887 -0.00018 -0.00094 0.00492 0.00398 1.15284 D6 -3.09397 0.00002 -0.00018 0.00618 0.00600 -3.08797 D7 0.97281 0.00011 -0.00014 0.00583 0.00570 0.97851 D8 -3.12116 -0.00005 -0.00083 0.00589 0.00506 -3.11609 D9 -1.08080 0.00014 -0.00007 0.00715 0.00708 -1.07372 D10 -0.95228 -0.00002 -0.00017 -0.00055 -0.00072 -0.95300 D11 1.15525 0.00004 0.00005 0.00002 0.00007 1.15532 D12 -3.04168 0.00000 -0.00007 -0.00056 -0.00063 -3.04231 D13 -3.09414 -0.00010 -0.00013 -0.00095 -0.00108 -3.09522 D14 -0.98661 -0.00004 0.00009 -0.00038 -0.00029 -0.98690 D15 1.09965 -0.00008 -0.00003 -0.00096 -0.00099 1.09866 D16 1.15807 0.00005 -0.00010 0.00042 0.00032 1.15839 D17 -3.01758 0.00011 0.00012 0.00098 0.00110 -3.01648 D18 -0.93132 0.00007 0.00000 0.00040 0.00041 -0.93092 D19 -1.03948 -0.00002 0.00291 0.00248 0.00539 -1.03409 D20 1.19507 0.00003 0.00259 0.00514 0.00773 1.20279 D21 -3.05792 0.00000 0.00294 0.00412 0.00706 -3.05085 D22 3.04555 0.00012 0.00387 0.00232 0.00619 3.05173 D23 -1.00309 0.00017 0.00354 0.00498 0.00852 -0.99457 D24 1.02711 0.00014 0.00389 0.00396 0.00785 1.03497 D25 0.97531 0.00002 0.00260 0.00272 0.00532 0.98063 D26 -3.07333 0.00007 0.00227 0.00538 0.00765 -3.06568 D27 -1.04313 0.00004 0.00263 0.00436 0.00699 -1.03614 D28 -3.05306 -0.00005 0.00061 0.00160 0.00221 -3.05085 D29 -0.95363 -0.00002 0.00098 0.00110 0.00208 -0.95155 D30 1.15243 -0.00001 0.00103 0.00144 0.00248 1.15491 D31 -0.84872 0.00008 -0.00038 0.00317 0.00279 -0.84593 D32 1.25072 0.00011 0.00000 0.00266 0.00266 1.25338 D33 -2.92641 0.00011 0.00005 0.00300 0.00306 -2.92335 D34 1.22538 -0.00006 0.00049 0.00081 0.00130 1.22669 D35 -2.95836 -0.00003 0.00087 0.00031 0.00117 -2.95719 D36 -0.85230 -0.00003 0.00092 0.00065 0.00157 -0.85073 D37 3.13729 0.00032 -0.00107 0.02526 0.02419 -3.12171 D38 1.03757 0.00004 -0.00051 0.02384 0.02332 1.06089 D39 -1.06227 0.00022 -0.00122 0.02534 0.02412 -1.03815 D40 -2.74923 0.00015 -0.00222 0.02181 0.01959 -2.72964 D41 -0.62445 -0.00002 -0.00243 0.01845 0.01602 -0.60842 D42 1.39870 0.00008 -0.00233 0.02066 0.01833 1.41703 D43 1.27810 0.00001 -0.00219 0.01866 0.01647 1.29457 D44 -2.88031 -0.00016 -0.00240 0.01531 0.01291 -2.86740 D45 -0.85716 -0.00005 -0.00230 0.01751 0.01521 -0.84195 D46 -0.75591 0.00014 -0.00209 0.02086 0.01877 -0.73714 D47 1.36887 -0.00004 -0.00230 0.01750 0.01521 1.38407 D48 -2.89117 0.00007 -0.00220 0.01971 0.01751 -2.87366 D49 3.10498 -0.00010 -0.00092 -0.00396 -0.00488 3.10010 D50 -1.10048 -0.00001 -0.00068 -0.00314 -0.00382 -1.10431 D51 1.01483 0.00002 -0.00065 -0.00237 -0.00302 1.01181 D52 -0.93334 -0.00007 -0.00138 -0.00117 -0.00254 -0.93588 D53 1.14438 0.00002 -0.00114 -0.00035 -0.00148 1.14290 D54 -3.02349 0.00005 -0.00110 0.00042 -0.00068 -3.02417 D55 1.09992 -0.00014 -0.00146 -0.00351 -0.00497 1.09495 D56 -3.10554 -0.00005 -0.00122 -0.00269 -0.00391 -3.10945 D57 -0.99023 -0.00002 -0.00119 -0.00192 -0.00311 -0.99333 D58 3.12093 -0.00001 -0.00031 0.00538 0.00507 3.12600 D59 -1.06678 -0.00005 -0.00048 0.00499 0.00451 -1.06227 D60 1.03429 0.00003 -0.00020 0.00560 0.00540 1.03969 D61 1.00496 -0.00004 -0.00035 0.00704 0.00669 1.01165 D62 3.10043 -0.00008 -0.00052 0.00665 0.00613 3.10656 D63 -1.08168 0.00000 -0.00024 0.00726 0.00702 -1.07466 D64 -1.02258 0.00005 -0.00025 0.00660 0.00635 -1.01623 D65 1.07289 0.00000 -0.00042 0.00621 0.00579 1.07868 D66 -3.10922 0.00008 -0.00014 0.00682 0.00668 -3.10254 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.053965 0.001800 NO RMS Displacement 0.011625 0.001200 NO Predicted change in Energy=-1.987281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005770 0.013986 0.000340 2 6 0 0.019135 0.021954 1.542548 3 6 0 1.474218 0.048549 2.118249 4 6 0 2.315207 -1.166240 1.664547 5 6 0 3.482953 -1.496657 2.602432 6 1 0 4.035672 -2.372963 2.244540 7 1 0 4.198364 -0.669830 2.682203 8 1 0 3.124983 -1.722429 3.615145 9 1 0 1.654325 -2.036993 1.595334 10 1 0 2.706382 -0.985571 0.653756 11 6 0 2.218515 1.372622 1.870369 12 1 0 3.212149 1.347780 2.330417 13 1 0 2.361853 1.556620 0.798991 14 1 0 1.688783 2.232370 2.292361 15 1 0 1.341266 -0.045198 3.211009 16 6 0 -0.818493 1.176555 2.120098 17 1 0 -0.713398 1.220610 3.212650 18 1 0 -0.519325 2.150553 1.718890 19 1 0 -1.876218 1.021940 1.890723 20 8 0 -0.600970 -1.223836 1.928119 21 1 0 -0.619841 -1.246519 2.899096 22 6 0 -1.403584 -0.073068 -0.625526 23 1 0 -1.946693 -0.939927 -0.238434 24 1 0 -2.002082 0.822228 -0.423411 25 1 0 -1.325556 -0.175049 -1.713997 26 1 0 0.503705 0.914642 -0.364341 27 1 0 0.584992 -0.843419 -0.340660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542430 0.000000 3 C 2.584008 1.565057 0.000000 4 C 3.090218 2.588171 1.545580 0.000000 5 C 4.606964 3.927794 2.580138 1.533766 0.000000 6 H 5.202616 4.728741 3.527140 2.180041 1.096128 7 H 5.033362 4.386722 2.873166 2.197346 1.096276 8 H 5.087589 4.121264 2.846416 2.184014 1.097590 9 H 3.083250 2.629809 2.157629 1.095338 2.156406 10 H 2.963416 3.004389 2.175402 1.098798 2.159077 11 C 3.207857 2.601739 1.539024 2.549026 3.219858 12 H 4.190855 3.545968 2.180234 2.751033 2.870218 13 H 2.936529 2.897655 2.191487 2.857504 3.719108 14 H 3.611939 2.869823 2.201234 3.512422 4.149800 15 H 3.482299 2.129859 1.104803 2.144024 2.657804 16 C 2.550581 1.538925 2.555176 3.939072 5.087352 17 H 3.503658 2.182343 2.712398 4.155252 5.036394 18 H 2.789636 2.202718 2.924401 4.363328 5.486439 19 H 2.843958 2.171074 3.496381 4.733638 5.964108 20 O 2.367023 1.444018 2.441621 2.928630 4.148199 21 H 3.220053 1.964062 2.583023 3.185131 4.121104 22 C 1.534005 2.594938 3.978044 4.502095 6.026986 23 H 2.175809 2.821630 4.270091 4.672938 6.153172 24 H 2.195013 2.930998 4.375303 5.191584 6.679713 25 H 2.171755 3.528752 4.751299 5.064797 6.595451 26 H 1.097150 2.160538 2.802724 3.424615 4.846857 27 H 1.095638 2.148380 2.762709 2.668091 4.181709 6 7 8 9 10 6 H 0.000000 7 H 1.765979 0.000000 8 H 1.769494 1.769320 0.000000 9 H 2.491016 3.085863 2.518218 0.000000 10 H 2.494487 2.537775 3.080262 1.760364 0.000000 11 C 4.179889 2.958122 3.666779 3.466905 2.698007 12 H 3.811757 2.273130 3.329310 3.797874 2.917451 13 H 4.509203 3.446206 4.389220 3.748174 2.569539 14 H 5.169069 3.856519 4.410540 4.326025 3.751757 15 H 3.689496 2.972004 2.481547 2.583729 3.047522 16 C 6.014773 5.375310 5.117644 4.088655 4.387448 17 H 6.033629 5.289664 4.853519 4.339793 4.807294 18 H 6.441002 5.580243 5.645950 4.719699 4.623307 19 H 6.826493 6.355240 5.959632 4.680712 5.153680 20 O 4.787386 4.889700 4.120361 2.420398 3.552372 21 H 4.834369 4.857439 3.842255 2.737969 4.021618 22 C 6.565997 6.532918 6.419626 4.259111 4.400119 23 H 6.633812 6.809170 6.417498 4.187313 4.738059 24 H 7.333600 7.093419 7.005141 5.061599 5.157331 25 H 7.017380 7.077081 7.113469 4.826821 4.745495 26 H 5.485381 5.044054 5.446242 3.725104 3.082063 27 H 4.574927 4.714264 4.782531 2.513198 2.347203 11 12 13 14 15 11 C 0.000000 12 H 1.095248 0.000000 13 H 1.096472 1.764053 0.000000 14 H 1.094468 1.761985 1.771953 0.000000 15 H 2.139415 2.493197 3.070057 2.480323 0.000000 16 C 3.053560 4.039756 3.464733 2.725960 2.710595 17 H 3.228149 4.025472 3.923751 2.764248 2.413279 18 H 2.850244 3.865528 3.082232 2.282828 3.241842 19 H 4.109773 5.117712 4.408969 3.786250 3.637876 20 O 3.833331 4.616808 4.217129 4.161851 2.609075 21 H 3.996805 4.662395 4.599840 4.219069 2.320862 22 C 4.630240 5.662279 4.343230 4.836512 4.717412 23 H 5.209981 6.200504 5.086509 5.448402 4.848698 24 H 4.835060 5.920133 4.591026 4.794414 5.013922 25 H 5.272894 6.266344 4.786520 5.561728 5.602186 26 H 2.853813 3.845126 2.284336 3.193569 3.795514 27 H 3.530989 4.340271 3.196282 4.196621 3.717991 16 17 18 19 20 16 C 0.000000 17 H 1.098479 0.000000 18 H 1.095053 1.770248 0.000000 19 H 1.093298 1.771754 1.773260 0.000000 20 O 2.417860 2.763688 3.381854 2.582860 0.000000 21 H 2.552957 2.488734 3.597650 2.782303 0.971425 22 C 3.072839 4.108717 3.350028 2.784589 2.913685 23 H 3.363779 4.254283 3.926775 2.896067 2.566229 24 H 2.827697 3.878190 2.924460 2.326143 3.417482 25 H 4.096857 5.156982 4.224115 3.837971 3.858755 26 H 2.826526 3.790755 2.629433 3.280375 3.323969 27 H 3.479281 4.309530 3.798042 3.810012 2.588162 21 22 23 24 25 21 H 0.000000 22 C 3.796604 0.000000 23 H 3.420326 1.093733 0.000000 24 H 4.150826 1.095721 1.772703 0.000000 25 H 4.788185 1.096019 1.774299 1.765747 0.000000 26 H 4.072222 2.163687 3.075668 2.508186 2.520951 27 H 3.479962 2.151517 2.535586 3.078015 2.446011 26 27 26 H 0.000000 27 H 1.760098 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312281 -0.428199 -0.928994 2 6 0 -0.650128 0.137816 0.343904 3 6 0 0.872411 0.439829 0.143734 4 6 0 1.679432 -0.815370 -0.258771 5 6 0 3.172050 -0.728553 0.083270 6 1 0 3.693706 -1.647636 -0.207689 7 1 0 3.667817 0.104216 -0.429107 8 1 0 3.323151 -0.589772 1.161515 9 1 0 1.245424 -1.682632 0.250402 10 1 0 1.567858 -0.993876 -1.337216 11 6 0 1.154624 1.618574 -0.804692 12 1 0 2.231057 1.808952 -0.872633 13 1 0 0.797689 1.409487 -1.820138 14 1 0 0.683419 2.546499 -0.465900 15 1 0 1.228783 0.741178 1.145122 16 6 0 -1.390196 1.381893 0.866267 17 1 0 -0.851607 1.822800 1.716077 18 1 0 -1.493580 2.158073 0.100762 19 1 0 -2.390297 1.104733 1.210187 20 8 0 -0.781255 -0.912361 1.326310 21 1 0 -0.389232 -0.583433 2.152017 22 6 0 -2.792485 -0.801920 -0.778997 23 1 0 -2.933133 -1.495033 0.055308 24 1 0 -3.423426 0.076367 -0.602559 25 1 0 -3.155247 -1.286588 -1.692648 26 1 0 -1.199077 0.302887 -1.739202 27 1 0 -0.753816 -1.321767 -1.229118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2946574 0.9823381 0.9141085 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.3260837034 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.58D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002525 -0.000369 -0.000021 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.918365220 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0099 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 0.000006291 0.000124387 0.000288986 2 6 -0.000236351 -0.000563782 -0.000139846 3 6 -0.000102810 0.000083471 0.000132552 4 6 -0.000217912 0.000149734 -0.000219276 5 6 0.000015743 0.000085832 0.000002091 6 1 0.000003714 0.000033014 0.000011313 7 1 0.000040678 -0.000029529 0.000015119 8 1 0.000006000 0.000012159 -0.000086658 9 1 0.000123394 0.000011786 0.000046417 10 1 -0.000033619 -0.000047842 0.000049343 11 6 -0.000078698 -0.000348029 -0.000081492 12 1 -0.000001791 0.000013101 0.000042513 13 1 0.000013214 0.000021874 0.000007225 14 1 0.000033342 0.000037946 0.000018122 15 1 0.000004472 -0.000001274 -0.000025750 16 6 0.000303534 -0.000106294 -0.000002463 17 1 -0.000060445 0.000072526 0.000006653 18 1 -0.000114312 -0.000057837 0.000020367 19 1 -0.000015504 0.000103489 0.000054171 20 8 0.000463035 0.000458684 0.000289680 21 1 -0.000195755 0.000029502 -0.000372102 22 6 0.000144485 0.000038412 0.000102745 23 1 -0.000036610 0.000025345 -0.000073193 24 1 -0.000005640 -0.000077895 -0.000087140 25 1 -0.000073609 -0.000026029 0.000027192 26 1 0.000004046 -0.000063480 0.000000177 27 1 0.000011105 0.000020729 -0.000026745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563782 RMS 0.000145883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558724 RMS 0.000087771 Search for a local minimum. Step number 6 out of a maximum of 151 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= -2.31D-05 DEPred=-1.99D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 1.2648D+00 2.2345D-01 Trust test= 1.16D+00 RLast= 7.45D-02 DXMaxT set to 7.52D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00183 0.00231 0.00232 0.00251 0.00287 Eigenvalues --- 0.00320 0.00600 0.00735 0.03156 0.03283 Eigenvalues --- 0.03475 0.04080 0.04713 0.04737 0.04844 Eigenvalues --- 0.05044 0.05239 0.05287 0.05329 0.05378 Eigenvalues --- 0.05454 0.05466 0.05558 0.05581 0.06461 Eigenvalues --- 0.07287 0.08457 0.08829 0.12315 0.12504 Eigenvalues --- 0.15237 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16048 0.16135 0.16421 0.17323 0.17655 Eigenvalues --- 0.18132 0.18550 0.22140 0.22416 0.26867 Eigenvalues --- 0.27974 0.28059 0.28567 0.28860 0.29009 Eigenvalues --- 0.29483 0.31858 0.32047 0.32085 0.32104 Eigenvalues --- 0.32121 0.32135 0.32157 0.32169 0.32206 Eigenvalues --- 0.32214 0.32242 0.32273 0.32295 0.32404 Eigenvalues --- 0.32437 0.32701 0.34851 0.44241 0.57891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.95793817D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04042 0.10062 -0.05474 -0.14950 0.06320 Iteration 1 RMS(Cart)= 0.00664899 RMS(Int)= 0.00003502 Iteration 2 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91477 -0.00022 -0.00066 -0.00013 -0.00080 2.91397 R2 2.89885 -0.00002 -0.00001 -0.00005 -0.00006 2.89879 R3 2.07331 -0.00005 0.00017 -0.00018 -0.00001 2.07330 R4 2.07046 0.00000 0.00037 -0.00027 0.00010 2.07056 R5 2.95753 -0.00021 -0.00036 -0.00057 -0.00093 2.95660 R6 2.90815 -0.00002 0.00015 -0.00065 -0.00050 2.90765 R7 2.72880 -0.00056 0.00048 -0.00108 -0.00060 2.72819 R8 2.92072 -0.00016 -0.00024 -0.00015 -0.00039 2.92034 R9 2.90833 -0.00025 0.00048 -0.00082 -0.00034 2.90799 R10 2.08777 -0.00003 0.00000 -0.00016 -0.00015 2.08762 R11 2.89840 0.00000 0.00008 0.00004 0.00012 2.89852 R12 2.06989 -0.00009 0.00035 -0.00031 0.00004 2.06993 R13 2.07643 -0.00007 0.00028 -0.00040 -0.00012 2.07631 R14 2.07138 -0.00003 0.00020 -0.00012 0.00008 2.07147 R15 2.07166 0.00000 0.00028 -0.00005 0.00024 2.07190 R16 2.07414 -0.00008 0.00016 -0.00034 -0.00017 2.07397 R17 2.06972 0.00002 0.00030 -0.00007 0.00024 2.06996 R18 2.07203 0.00000 0.00009 -0.00009 0.00000 2.07203 R19 2.06824 0.00002 0.00021 0.00005 0.00025 2.06850 R20 2.07582 0.00000 0.00016 0.00015 0.00032 2.07614 R21 2.06935 -0.00009 0.00050 -0.00049 0.00001 2.06937 R22 2.06603 -0.00001 0.00014 -0.00001 0.00013 2.06616 R23 1.83573 -0.00037 -0.00045 -0.00065 -0.00109 1.83463 R24 2.06686 -0.00003 0.00026 -0.00023 0.00003 2.06688 R25 2.07061 -0.00008 0.00026 -0.00027 -0.00002 2.07060 R26 2.07118 -0.00003 0.00020 -0.00010 0.00011 2.07128 A1 2.00749 0.00014 -0.00033 0.00097 0.00063 2.00812 A2 1.89716 -0.00003 0.00007 0.00039 0.00046 1.89762 A3 1.88234 -0.00004 0.00001 0.00015 0.00017 1.88250 A4 1.91146 -0.00002 -0.00004 -0.00012 -0.00015 1.91130 A5 1.89645 -0.00006 0.00030 -0.00090 -0.00061 1.89585 A6 1.86354 0.00000 0.00002 -0.00061 -0.00059 1.86294 A7 1.96372 -0.00013 -0.00088 0.00043 -0.00045 1.96327 A8 1.95016 0.00010 -0.00041 0.00065 0.00024 1.95040 A9 1.82925 0.00002 -0.00043 0.00083 0.00039 1.82964 A10 1.93398 -0.00002 0.00044 -0.00083 -0.00038 1.93359 A11 1.89199 0.00006 0.00002 -0.00075 -0.00073 1.89125 A12 1.88949 -0.00002 0.00132 -0.00031 0.00101 1.89050 A13 1.96552 0.00001 -0.00072 0.00048 -0.00024 1.96528 A14 1.98778 0.00008 0.00048 0.00007 0.00054 1.98833 A15 1.82400 0.00001 0.00041 0.00064 0.00105 1.82506 A16 1.94526 -0.00017 -0.00033 -0.00122 -0.00155 1.94371 A17 1.86412 0.00008 0.00011 0.00034 0.00045 1.86457 A18 1.86555 0.00000 0.00013 -0.00019 -0.00005 1.86550 A19 1.98678 -0.00011 -0.00039 -0.00048 -0.00087 1.98591 A20 1.89132 0.00009 0.00027 0.00076 0.00103 1.89235 A21 1.91189 0.00004 -0.00014 0.00045 0.00032 1.91220 A22 1.90366 0.00000 -0.00030 -0.00065 -0.00095 1.90271 A23 1.90381 0.00000 0.00025 -0.00043 -0.00018 1.90362 A24 1.86229 -0.00002 0.00036 0.00041 0.00077 1.86306 A25 1.93530 0.00001 0.00012 0.00031 0.00043 1.93572 A26 1.95937 0.00008 0.00000 0.00065 0.00065 1.96002 A27 1.93929 -0.00005 0.00002 -0.00054 -0.00052 1.93876 A28 1.87303 -0.00004 -0.00018 -0.00036 -0.00055 1.87248 A29 1.87682 0.00001 -0.00005 -0.00010 -0.00015 1.87667 A30 1.87637 -0.00001 0.00008 0.00002 0.00010 1.87647 A31 1.93006 -0.00003 0.00060 -0.00029 0.00032 1.93037 A32 1.94440 0.00004 0.00002 0.00051 0.00053 1.94492 A33 1.96021 0.00005 0.00002 0.00031 0.00033 1.96055 A34 1.87092 0.00000 -0.00022 -0.00001 -0.00022 1.87069 A35 1.87022 -0.00004 -0.00052 -0.00066 -0.00118 1.86904 A36 1.88409 -0.00003 0.00005 0.00009 0.00014 1.88423 A37 1.92974 0.00011 -0.00043 0.00111 0.00069 1.93043 A38 1.96181 0.00004 0.00082 -0.00051 0.00031 1.96212 A39 1.91957 0.00012 0.00023 0.00122 0.00145 1.92102 A40 1.87821 -0.00006 -0.00009 -0.00045 -0.00054 1.87768 A41 1.88273 -0.00011 -0.00022 -0.00055 -0.00078 1.88195 A42 1.88939 -0.00011 -0.00037 -0.00090 -0.00127 1.88812 A43 1.87065 0.00013 -0.00011 0.00085 0.00073 1.87138 A44 1.93164 0.00008 0.00023 0.00040 0.00063 1.93227 A45 1.95637 0.00009 -0.00001 0.00056 0.00055 1.95692 A46 1.92367 0.00005 -0.00007 0.00045 0.00038 1.92405 A47 1.88713 -0.00006 0.00005 -0.00014 -0.00010 1.88703 A48 1.88924 -0.00009 -0.00008 -0.00072 -0.00080 1.88843 A49 1.87350 -0.00008 -0.00013 -0.00062 -0.00075 1.87275 D1 3.09759 0.00000 -0.00045 0.00111 0.00065 3.09825 D2 -0.99701 -0.00006 -0.00086 0.00084 -0.00002 -0.99703 D3 1.04536 -0.00002 0.00025 0.00128 0.00153 1.04689 D4 -1.03574 0.00004 -0.00069 0.00195 0.00126 -1.03447 D5 1.15284 -0.00001 -0.00110 0.00168 0.00059 1.15343 D6 -3.08797 0.00003 0.00001 0.00212 0.00213 -3.08584 D7 0.97851 0.00001 -0.00062 0.00151 0.00089 0.97940 D8 -3.11609 -0.00005 -0.00103 0.00125 0.00022 -3.11588 D9 -1.07372 -0.00001 0.00008 0.00168 0.00176 -1.07196 D10 -0.95300 0.00000 -0.00016 0.00247 0.00231 -0.95069 D11 1.15532 0.00004 0.00006 0.00294 0.00300 1.15831 D12 -3.04231 0.00003 -0.00016 0.00282 0.00267 -3.03964 D13 -3.09522 -0.00004 0.00003 0.00134 0.00137 -3.09385 D14 -0.98690 -0.00001 0.00024 0.00182 0.00206 -0.98484 D15 1.09866 -0.00001 0.00002 0.00170 0.00172 1.10038 D16 1.15839 0.00000 -0.00014 0.00264 0.00250 1.16089 D17 -3.01648 0.00004 0.00007 0.00312 0.00319 -3.01329 D18 -0.93092 0.00003 -0.00015 0.00300 0.00286 -0.92806 D19 -1.03409 0.00012 0.00346 0.00131 0.00477 -1.02932 D20 1.20279 -0.00003 0.00277 0.00009 0.00286 1.20565 D21 -3.05085 0.00002 0.00344 0.00030 0.00373 -3.04712 D22 3.05173 0.00011 0.00432 0.00078 0.00509 3.05683 D23 -0.99457 -0.00005 0.00364 -0.00045 0.00319 -0.99139 D24 1.03497 0.00000 0.00430 -0.00024 0.00406 1.03902 D25 0.98063 0.00011 0.00244 0.00210 0.00454 0.98517 D26 -3.06568 -0.00005 0.00176 0.00088 0.00264 -3.06304 D27 -1.03614 0.00000 0.00242 0.00109 0.00351 -1.03263 D28 -3.05085 0.00007 -0.00048 0.00633 0.00585 -3.04500 D29 -0.95155 0.00009 -0.00032 0.00618 0.00586 -0.94569 D30 1.15491 0.00006 -0.00008 0.00555 0.00547 1.16038 D31 -0.84593 -0.00004 -0.00160 0.00674 0.00515 -0.84078 D32 1.25338 -0.00002 -0.00144 0.00660 0.00515 1.25853 D33 -2.92335 -0.00006 -0.00120 0.00596 0.00476 -2.91859 D34 1.22669 0.00000 -0.00051 0.00516 0.00465 1.23133 D35 -2.95719 0.00002 -0.00036 0.00501 0.00465 -2.95254 D36 -0.85073 -0.00001 -0.00012 0.00438 0.00426 -0.84647 D37 -3.12171 0.00004 0.00430 0.01524 0.01955 -3.10216 D38 1.06089 0.00015 0.00556 0.01467 0.02023 1.08112 D39 -1.03815 0.00015 0.00425 0.01628 0.02053 -1.01762 D40 -2.72964 -0.00008 -0.00015 -0.00830 -0.00845 -2.73809 D41 -0.60842 -0.00009 -0.00061 -0.00889 -0.00950 -0.61793 D42 1.41703 -0.00004 -0.00010 -0.00774 -0.00784 1.40919 D43 1.29457 -0.00006 0.00009 -0.00775 -0.00766 1.28691 D44 -2.86740 -0.00007 -0.00037 -0.00835 -0.00871 -2.87612 D45 -0.84195 -0.00002 0.00014 -0.00719 -0.00705 -0.84900 D46 -0.73714 -0.00002 0.00003 -0.00708 -0.00704 -0.74419 D47 1.38407 -0.00003 -0.00042 -0.00767 -0.00810 1.37598 D48 -2.87366 0.00002 0.00009 -0.00652 -0.00643 -2.88009 D49 3.10010 0.00002 0.00239 -0.00036 0.00203 3.10213 D50 -1.10431 0.00003 0.00253 -0.00022 0.00230 -1.10200 D51 1.01181 0.00005 0.00262 0.00048 0.00309 1.01491 D52 -0.93588 -0.00004 0.00151 -0.00071 0.00080 -0.93508 D53 1.14290 -0.00003 0.00165 -0.00058 0.00107 1.14397 D54 -3.02417 -0.00001 0.00174 0.00013 0.00186 -3.02231 D55 1.09495 -0.00003 0.00155 -0.00106 0.00049 1.09544 D56 -3.10945 -0.00003 0.00169 -0.00093 0.00076 -3.10870 D57 -0.99333 0.00000 0.00178 -0.00023 0.00155 -0.99179 D58 3.12600 0.00001 0.00313 0.00166 0.00480 3.13079 D59 -1.06227 0.00002 0.00298 0.00185 0.00483 -1.05744 D60 1.03969 0.00003 0.00310 0.00194 0.00504 1.04473 D61 1.01165 -0.00003 0.00328 0.00148 0.00475 1.01640 D62 3.10656 -0.00002 0.00313 0.00166 0.00479 3.11136 D63 -1.07466 -0.00001 0.00325 0.00175 0.00500 -1.06966 D64 -1.01623 0.00000 0.00287 0.00159 0.00446 -1.01177 D65 1.07868 0.00000 0.00272 0.00178 0.00450 1.08319 D66 -3.10254 0.00001 0.00284 0.00187 0.00471 -3.09783 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.038440 0.001800 NO RMS Displacement 0.006650 0.001200 NO Predicted change in Energy=-8.585171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004613 0.011107 0.001933 2 6 0 0.017925 0.020920 1.543745 3 6 0 1.471960 0.045946 2.120819 4 6 0 2.313246 -1.167186 1.663949 5 6 0 3.486887 -1.492440 2.596369 6 1 0 4.043552 -2.364831 2.234910 7 1 0 4.198221 -0.661840 2.675146 8 1 0 3.133972 -1.722283 3.609841 9 1 0 1.655230 -2.040562 1.600397 10 1 0 2.698812 -0.986944 0.650997 11 6 0 2.217767 1.369537 1.876036 12 1 0 3.211778 1.342522 2.335445 13 1 0 2.360829 1.556767 0.805180 14 1 0 1.690102 2.229069 2.301393 15 1 0 1.339028 -0.050172 3.213293 16 6 0 -0.817785 1.177792 2.118827 17 1 0 -0.709867 1.227051 3.211051 18 1 0 -0.520026 2.150233 1.712803 19 1 0 -1.876578 1.023808 1.893674 20 8 0 -0.603417 -1.223568 1.930331 21 1 0 -0.640183 -1.237334 2.900382 22 6 0 -1.401225 -0.073608 -0.626857 23 1 0 -1.948504 -0.937317 -0.238556 24 1 0 -1.997561 0.824282 -0.429973 25 1 0 -1.321420 -0.179807 -1.714854 26 1 0 0.507874 0.909721 -0.363548 27 1 0 0.584567 -0.848158 -0.337286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542009 0.000000 3 C 2.582859 1.564563 0.000000 4 C 3.085959 2.587382 1.545375 0.000000 5 C 4.602426 3.928355 2.579285 1.533829 0.000000 6 H 5.197971 4.730242 3.526748 2.180437 1.096173 7 H 5.026205 4.384188 2.870669 2.197959 1.096402 8 H 5.086488 4.125198 2.847123 2.183625 1.097498 9 H 3.085371 2.633190 2.158226 1.095357 2.155774 10 H 2.953962 2.999991 2.175409 1.098736 2.158949 11 C 3.208827 2.601633 1.538844 2.547364 3.212547 12 H 4.190837 3.546001 2.180399 2.748982 2.860206 13 H 2.937616 2.897155 2.191706 2.856514 3.711338 14 H 3.616481 2.871607 2.201412 3.511295 4.143075 15 H 3.481661 2.130202 1.104721 2.144129 2.659705 16 C 2.550225 1.538662 2.554214 3.938171 5.088063 17 H 3.503476 2.182737 2.709978 4.155130 5.038473 18 H 2.787219 2.202713 2.926176 4.362922 5.486812 19 H 2.847543 2.171952 3.495785 4.733693 5.965907 20 O 2.366792 1.443698 2.440316 2.929345 4.152889 21 H 3.219249 1.963867 2.591461 3.202566 4.146108 22 C 1.533975 2.595080 3.977337 4.499000 6.024609 23 H 2.176248 2.821641 4.270015 4.672781 6.155359 24 H 2.195368 2.933111 4.376062 5.189751 6.678707 25 H 2.172047 3.528825 4.750402 5.059845 6.590104 26 H 1.097145 2.160506 2.801365 3.418136 4.837975 27 H 1.095691 2.148176 2.762094 2.663653 4.176708 6 7 8 9 10 6 H 0.000000 7 H 1.765760 0.000000 8 H 1.769361 1.769413 0.000000 9 H 2.492356 3.085897 2.515123 0.000000 10 H 2.493127 2.539901 3.079748 1.760833 0.000000 11 C 4.172264 2.947417 3.661265 3.467160 2.699097 12 H 3.800845 2.259631 3.320116 3.795839 2.920088 13 H 4.500513 3.434385 4.383611 3.751135 2.570695 14 H 5.162079 3.845479 4.405675 4.326933 3.752871 15 H 3.691792 2.972999 2.484960 2.581292 3.048264 16 C 6.016332 5.371597 5.123470 4.091745 4.382586 17 H 6.037338 5.286249 4.861348 4.343407 4.803617 18 H 6.440857 5.576353 5.652153 4.723043 4.618466 19 H 6.829879 6.352581 5.965891 4.685087 5.149908 20 O 4.794744 4.891423 4.127657 2.424422 3.549282 21 H 4.863278 4.877712 3.870756 2.757546 4.033772 22 C 6.563918 6.527100 6.421508 4.262803 4.390603 23 H 6.637813 6.807920 6.423231 4.193543 4.731946 24 H 7.332605 7.087880 7.009831 5.066816 5.148296 25 H 7.011269 7.069009 7.112112 4.828431 4.734024 26 H 5.475006 5.032109 5.441659 3.725275 3.070317 27 H 4.569580 4.708285 4.779474 2.514510 2.337946 11 12 13 14 15 11 C 0.000000 12 H 1.095374 0.000000 13 H 1.096474 1.764009 0.000000 14 H 1.094602 1.761426 1.772151 0.000000 15 H 2.139162 2.493472 3.070072 2.479869 0.000000 16 C 3.051277 4.038742 3.460185 2.725437 2.712489 17 H 3.220809 4.019865 3.914856 2.755243 2.414389 18 H 2.851604 3.868648 3.078198 2.288519 3.247974 19 H 4.108954 5.117431 4.407321 3.786831 3.637987 20 O 3.832261 4.615696 4.216987 4.161564 2.606903 21 H 4.001617 4.670376 4.604665 4.219592 2.329065 22 C 4.630794 5.662196 4.343029 4.840793 4.717658 23 H 5.210652 6.200940 5.087257 5.451311 4.848727 24 H 4.835698 5.920585 4.588867 4.799234 5.017060 25 H 5.274543 6.266761 4.788029 5.567961 5.601913 26 H 2.854978 3.844864 2.284301 3.200039 3.795524 27 H 3.533314 4.341060 3.200624 4.201685 3.716531 16 17 18 19 20 16 C 0.000000 17 H 1.098647 0.000000 18 H 1.095061 1.770042 0.000000 19 H 1.093365 1.771441 1.772507 0.000000 20 O 2.418266 2.767148 3.381834 2.583211 0.000000 21 H 2.544642 2.484867 3.591711 2.766749 0.970846 22 C 3.073303 4.110867 3.346042 2.789867 2.915153 23 H 3.362955 4.256583 3.921902 2.897859 2.568125 24 H 2.830764 3.882967 2.921087 2.335333 3.421748 25 H 4.098028 5.159243 4.221393 3.844264 3.859059 26 H 2.826910 3.789637 2.628057 3.285373 3.323818 27 H 3.479017 4.309611 3.796490 3.812961 2.587339 21 22 23 24 25 21 H 0.000000 22 C 3.791420 0.000000 23 H 3.413890 1.093748 0.000000 24 H 4.145359 1.095713 1.772647 0.000000 25 H 4.783603 1.096076 1.773841 1.765299 0.000000 26 H 4.071992 2.163546 3.075869 2.507772 2.521789 27 H 3.483384 2.151082 2.536562 3.077830 2.444827 26 27 26 H 0.000000 27 H 1.759747 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309377 -0.436518 -0.925782 2 6 0 -0.650901 0.140472 0.343581 3 6 0 0.871978 0.439106 0.144794 4 6 0 1.677346 -0.819227 -0.250383 5 6 0 3.171538 -0.727515 0.083698 6 1 0 3.694208 -1.646612 -0.205560 7 1 0 3.663498 0.103946 -0.434710 8 1 0 3.327210 -0.583732 1.160543 9 1 0 1.247759 -1.682507 0.269241 10 1 0 1.561031 -1.007475 -1.326605 11 6 0 1.158558 1.611056 -0.810427 12 1 0 2.235682 1.798087 -0.878741 13 1 0 0.801887 1.397467 -1.825030 14 1 0 0.690776 2.542963 -0.477436 15 1 0 1.227845 0.745721 1.144671 16 6 0 -1.390634 1.390249 0.851848 17 1 0 -0.851407 1.842288 1.695602 18 1 0 -1.495715 2.157241 0.077355 19 1 0 -2.390570 1.118397 1.200662 20 8 0 -0.784579 -0.900448 1.334984 21 1 0 -0.411323 -0.558164 2.163274 22 6 0 -2.790574 -0.807118 -0.778163 23 1 0 -2.936320 -1.490468 0.063310 24 1 0 -3.422013 0.073431 -0.615365 25 1 0 -3.149995 -1.302336 -1.687536 26 1 0 -1.192163 0.286135 -1.742948 27 1 0 -0.751361 -1.333831 -1.215584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2953268 0.9825986 0.9144301 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.3895794841 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003771 0.000488 0.000263 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -390.918372269 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0099 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 -0.000041529 0.000013795 -0.000030588 2 6 -0.000193463 -0.000478101 -0.000039232 3 6 0.000231551 0.000099524 0.000030158 4 6 -0.000000766 0.000005381 0.000039141 5 6 0.000135545 0.000031716 0.000013550 6 1 -0.000059089 0.000018974 0.000001025 7 1 -0.000041697 -0.000116469 -0.000019453 8 1 0.000018948 0.000026321 -0.000013454 9 1 0.000057566 0.000085718 -0.000040130 10 1 -0.000054140 -0.000031384 0.000035001 11 6 -0.000018037 -0.000016487 0.000041299 12 1 -0.000104368 -0.000012827 -0.000017468 13 1 -0.000013404 0.000017740 0.000004276 14 1 -0.000011220 -0.000018449 -0.000063958 15 1 -0.000047437 -0.000049274 -0.000047940 16 6 0.000047107 0.000111933 0.000145282 17 1 -0.000020612 0.000025726 -0.000058722 18 1 -0.000005882 -0.000086489 0.000036317 19 1 -0.000002696 -0.000026425 -0.000067378 20 8 0.000209391 0.000356217 -0.000246293 21 1 -0.000078613 0.000010446 0.000149547 22 6 0.000001044 0.000054162 0.000008030 23 1 0.000020735 0.000023351 -0.000004944 24 1 -0.000003296 -0.000037490 0.000024700 25 1 0.000001029 -0.000008278 0.000053449 26 1 0.000005465 -0.000040583 0.000045160 27 1 -0.000032134 0.000041250 0.000022629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478101 RMS 0.000096243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399951 RMS 0.000056255 Search for a local minimum. Step number 7 out of a maximum of 151 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= -7.05D-06 DEPred=-8.59D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.2648D+00 1.4927D-01 Trust test= 8.21D-01 RLast= 4.98D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00189 0.00219 0.00240 0.00261 0.00287 Eigenvalues --- 0.00357 0.00447 0.00747 0.03157 0.03283 Eigenvalues --- 0.03522 0.04004 0.04726 0.04743 0.04972 Eigenvalues --- 0.05063 0.05250 0.05282 0.05327 0.05401 Eigenvalues --- 0.05448 0.05465 0.05552 0.05577 0.06633 Eigenvalues --- 0.07423 0.08480 0.08892 0.12334 0.12505 Eigenvalues --- 0.15298 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16024 Eigenvalues --- 0.16065 0.16243 0.16443 0.17444 0.17624 Eigenvalues --- 0.18428 0.18874 0.22307 0.23039 0.27182 Eigenvalues --- 0.27971 0.28108 0.28392 0.28879 0.29078 Eigenvalues --- 0.29522 0.31850 0.32048 0.32085 0.32104 Eigenvalues --- 0.32127 0.32142 0.32158 0.32170 0.32206 Eigenvalues --- 0.32228 0.32265 0.32290 0.32354 0.32420 Eigenvalues --- 0.32517 0.32709 0.33794 0.43507 0.59507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.87820246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00385 0.06934 -0.09639 0.00759 0.01561 Iteration 1 RMS(Cart)= 0.00400823 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91397 -0.00010 -0.00005 -0.00062 -0.00067 2.91330 R2 2.89879 -0.00006 0.00000 -0.00019 -0.00020 2.89859 R3 2.07330 -0.00005 0.00002 -0.00010 -0.00008 2.07322 R4 2.07056 -0.00005 0.00003 -0.00008 -0.00005 2.07050 R5 2.95660 0.00007 -0.00004 0.00000 -0.00004 2.95655 R6 2.90765 0.00003 -0.00001 0.00002 0.00001 2.90766 R7 2.72819 -0.00040 -0.00011 -0.00080 -0.00091 2.72728 R8 2.92034 0.00000 -0.00001 -0.00013 -0.00014 2.92019 R9 2.90799 -0.00009 0.00005 -0.00030 -0.00025 2.90774 R10 2.08762 -0.00004 0.00001 -0.00015 -0.00014 2.08748 R11 2.89852 0.00004 0.00006 0.00014 0.00019 2.89871 R12 2.06993 -0.00010 0.00007 -0.00024 -0.00017 2.06975 R13 2.07631 -0.00006 0.00000 -0.00013 -0.00014 2.07617 R14 2.07147 -0.00005 0.00004 -0.00010 -0.00006 2.07141 R15 2.07190 -0.00012 0.00003 -0.00024 -0.00021 2.07169 R16 2.07397 -0.00002 0.00002 -0.00007 -0.00005 2.07392 R17 2.06996 -0.00010 0.00003 -0.00019 -0.00016 2.06980 R18 2.07203 0.00000 0.00000 0.00002 0.00002 2.07206 R19 2.06850 -0.00003 0.00006 -0.00005 0.00002 2.06851 R20 2.07614 -0.00006 0.00007 -0.00011 -0.00005 2.07610 R21 2.06937 -0.00009 0.00006 -0.00020 -0.00013 2.06923 R22 2.06616 0.00002 0.00004 0.00009 0.00014 2.06630 R23 1.83463 0.00015 -0.00019 0.00003 -0.00016 1.83448 R24 2.06688 -0.00003 0.00004 -0.00006 -0.00002 2.06686 R25 2.07060 -0.00003 0.00004 -0.00005 -0.00001 2.07059 R26 2.07128 -0.00005 0.00005 -0.00011 -0.00006 2.07123 A1 2.00812 -0.00009 0.00000 -0.00036 -0.00035 2.00777 A2 1.89762 0.00000 0.00011 -0.00024 -0.00013 1.89749 A3 1.88250 0.00003 0.00016 0.00012 0.00028 1.88278 A4 1.91130 0.00005 -0.00011 0.00027 0.00015 1.91146 A5 1.89585 0.00003 -0.00013 0.00028 0.00015 1.89600 A6 1.86294 -0.00002 -0.00003 -0.00006 -0.00009 1.86285 A7 1.96327 0.00003 0.00019 -0.00021 -0.00002 1.96325 A8 1.95040 -0.00004 -0.00011 -0.00057 -0.00069 1.94971 A9 1.82964 0.00000 0.00009 0.00013 0.00022 1.82986 A10 1.93359 -0.00003 -0.00014 -0.00018 -0.00033 1.93326 A11 1.89125 0.00005 -0.00011 0.00065 0.00054 1.89179 A12 1.89050 -0.00001 0.00011 0.00028 0.00038 1.89088 A13 1.96528 0.00003 0.00008 -0.00022 -0.00014 1.96514 A14 1.98833 -0.00013 0.00015 -0.00060 -0.00045 1.98788 A15 1.82506 0.00000 -0.00002 -0.00013 -0.00015 1.82491 A16 1.94371 0.00009 0.00004 0.00011 0.00016 1.94387 A17 1.86457 -0.00003 -0.00016 0.00024 0.00008 1.86465 A18 1.86550 0.00004 -0.00014 0.00071 0.00057 1.86607 A19 1.98591 0.00016 0.00006 0.00051 0.00057 1.98648 A20 1.89235 -0.00007 0.00004 -0.00027 -0.00023 1.89212 A21 1.91220 -0.00003 0.00009 0.00013 0.00022 1.91243 A22 1.90271 -0.00003 -0.00026 -0.00026 -0.00051 1.90220 A23 1.90362 -0.00004 0.00002 0.00013 0.00016 1.90378 A24 1.86306 0.00000 0.00003 -0.00029 -0.00026 1.86280 A25 1.93572 -0.00006 0.00002 -0.00028 -0.00027 1.93546 A26 1.96002 0.00005 0.00014 0.00038 0.00051 1.96053 A27 1.93876 0.00001 -0.00002 -0.00002 -0.00003 1.93873 A28 1.87248 0.00000 -0.00013 -0.00009 -0.00022 1.87227 A29 1.87667 0.00001 -0.00005 -0.00003 -0.00008 1.87659 A30 1.87647 -0.00002 0.00003 0.00003 0.00006 1.87653 A31 1.93037 -0.00003 0.00021 -0.00005 0.00016 1.93053 A32 1.94492 0.00001 0.00007 0.00010 0.00018 1.94510 A33 1.96055 0.00000 0.00001 0.00005 0.00006 1.96061 A34 1.87069 0.00002 -0.00005 0.00016 0.00010 1.87080 A35 1.86904 0.00002 -0.00026 0.00001 -0.00025 1.86879 A36 1.88423 -0.00003 0.00000 -0.00028 -0.00028 1.88395 A37 1.93043 0.00007 0.00005 0.00060 0.00065 1.93108 A38 1.96212 -0.00003 0.00010 -0.00009 0.00002 1.96214 A39 1.92102 -0.00008 0.00017 -0.00027 -0.00010 1.92092 A40 1.87768 -0.00002 -0.00004 -0.00012 -0.00016 1.87752 A41 1.88195 0.00003 -0.00015 0.00021 0.00006 1.88201 A42 1.88812 0.00003 -0.00015 -0.00034 -0.00049 1.88763 A43 1.87138 0.00004 0.00014 0.00023 0.00038 1.87176 A44 1.93227 -0.00002 0.00010 -0.00007 0.00003 1.93230 A45 1.95692 0.00001 0.00005 0.00019 0.00024 1.95715 A46 1.92405 -0.00001 0.00007 0.00003 0.00010 1.92415 A47 1.88703 -0.00001 -0.00002 -0.00012 -0.00014 1.88689 A48 1.88843 0.00000 -0.00012 -0.00015 -0.00027 1.88816 A49 1.87275 0.00001 -0.00009 0.00011 0.00002 1.87277 D1 3.09825 0.00005 0.00060 0.00432 0.00492 3.10317 D2 -0.99703 0.00001 0.00047 0.00346 0.00392 -0.99311 D3 1.04689 -0.00003 0.00059 0.00357 0.00416 1.05105 D4 -1.03447 0.00005 0.00054 0.00423 0.00477 -1.02970 D5 1.15343 0.00001 0.00041 0.00337 0.00377 1.15721 D6 -3.08584 -0.00002 0.00053 0.00348 0.00401 -3.08183 D7 0.97940 0.00004 0.00065 0.00410 0.00475 0.98415 D8 -3.11588 0.00000 0.00051 0.00324 0.00375 -3.11212 D9 -1.07196 -0.00003 0.00063 0.00336 0.00399 -1.06797 D10 -0.95069 -0.00001 -0.00008 -0.00101 -0.00109 -0.95178 D11 1.15831 -0.00003 -0.00001 -0.00108 -0.00109 1.15723 D12 -3.03964 0.00000 -0.00005 -0.00080 -0.00084 -3.04048 D13 -3.09385 0.00002 -0.00014 -0.00065 -0.00079 -3.09464 D14 -0.98484 0.00000 -0.00006 -0.00072 -0.00079 -0.98563 D15 1.10038 0.00003 -0.00010 -0.00044 -0.00054 1.09984 D16 1.16089 -0.00001 0.00003 -0.00088 -0.00085 1.16004 D17 -3.01329 -0.00002 0.00011 -0.00096 -0.00085 -3.01414 D18 -0.92806 0.00000 0.00007 -0.00067 -0.00060 -0.92866 D19 -1.02932 -0.00005 0.00020 -0.00052 -0.00032 -1.02964 D20 1.20565 -0.00001 0.00046 -0.00109 -0.00063 1.20503 D21 -3.04712 -0.00003 0.00036 -0.00062 -0.00027 -3.04739 D22 3.05683 -0.00001 0.00032 0.00055 0.00086 3.05769 D23 -0.99139 0.00004 0.00058 -0.00002 0.00056 -0.99083 D24 1.03902 0.00002 0.00048 0.00045 0.00092 1.03995 D25 0.98517 -0.00001 0.00034 -0.00008 0.00026 0.98543 D26 -3.06304 0.00003 0.00060 -0.00065 -0.00005 -3.06309 D27 -1.03263 0.00002 0.00050 -0.00018 0.00032 -1.03232 D28 -3.04500 -0.00001 0.00050 -0.00345 -0.00295 -3.04796 D29 -0.94569 0.00000 0.00055 -0.00324 -0.00269 -0.94838 D30 1.16038 -0.00004 0.00054 -0.00391 -0.00337 1.15700 D31 -0.84078 -0.00002 0.00054 -0.00431 -0.00376 -0.84455 D32 1.25853 -0.00001 0.00060 -0.00410 -0.00350 1.25503 D33 -2.91859 -0.00005 0.00059 -0.00477 -0.00418 -2.92277 D34 1.23133 0.00002 0.00039 -0.00345 -0.00306 1.22827 D35 -2.95254 0.00003 0.00045 -0.00325 -0.00280 -2.95534 D36 -0.84647 -0.00001 0.00043 -0.00392 -0.00348 -0.84996 D37 -3.10216 0.00008 0.00082 0.00801 0.00883 -3.09333 D38 1.08112 0.00002 0.00062 0.00786 0.00848 1.08960 D39 -1.01762 0.00003 0.00079 0.00755 0.00834 -1.00928 D40 -2.73809 -0.00002 0.00104 -0.00400 -0.00296 -2.74105 D41 -0.61793 0.00000 0.00078 -0.00419 -0.00341 -0.62133 D42 1.40919 -0.00006 0.00090 -0.00462 -0.00373 1.40547 D43 1.28691 0.00005 0.00073 -0.00308 -0.00235 1.28456 D44 -2.87612 0.00007 0.00047 -0.00327 -0.00280 -2.87892 D45 -0.84900 0.00001 0.00058 -0.00370 -0.00312 -0.85212 D46 -0.74419 -0.00002 0.00097 -0.00413 -0.00316 -0.74735 D47 1.37598 -0.00001 0.00071 -0.00432 -0.00361 1.37237 D48 -2.88009 -0.00006 0.00082 -0.00475 -0.00393 -2.88402 D49 3.10213 -0.00003 -0.00112 -0.00330 -0.00442 3.09771 D50 -1.10200 -0.00002 -0.00100 -0.00307 -0.00407 -1.10607 D51 1.01491 -0.00004 -0.00094 -0.00331 -0.00426 1.01065 D52 -0.93508 -0.00002 -0.00085 -0.00403 -0.00487 -0.93995 D53 1.14397 -0.00001 -0.00073 -0.00379 -0.00452 1.13945 D54 -3.02231 -0.00003 -0.00067 -0.00404 -0.00471 -3.02702 D55 1.09544 0.00001 -0.00109 -0.00326 -0.00436 1.09108 D56 -3.10870 0.00002 -0.00097 -0.00303 -0.00401 -3.11270 D57 -0.99179 0.00000 -0.00091 -0.00328 -0.00419 -0.99598 D58 3.13079 -0.00004 -0.00036 -0.00434 -0.00469 3.12610 D59 -1.05744 -0.00004 -0.00042 -0.00439 -0.00481 -1.06225 D60 1.04473 -0.00002 -0.00029 -0.00410 -0.00440 1.04033 D61 1.01640 -0.00003 -0.00026 -0.00414 -0.00440 1.01200 D62 3.11136 -0.00004 -0.00032 -0.00419 -0.00452 3.10684 D63 -1.06966 -0.00002 -0.00020 -0.00390 -0.00410 -1.07377 D64 -1.01177 0.00000 -0.00017 -0.00372 -0.00389 -1.01566 D65 1.08319 0.00000 -0.00023 -0.00377 -0.00401 1.07918 D66 -3.09783 0.00002 -0.00011 -0.00348 -0.00360 -3.10143 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.014307 0.001800 NO RMS Displacement 0.004008 0.001200 NO Predicted change in Energy=-2.352164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004081 0.009122 0.002572 2 6 0 0.017917 0.018624 1.544040 3 6 0 1.471724 0.044772 2.121572 4 6 0 2.313838 -1.167797 1.664986 5 6 0 3.490197 -1.490442 2.595051 6 1 0 4.043987 -2.365520 2.235775 7 1 0 4.203465 -0.661079 2.667575 8 1 0 3.140318 -1.715002 3.610728 9 1 0 1.656952 -2.042144 1.604768 10 1 0 2.696468 -0.989221 0.650705 11 6 0 2.216165 1.368875 1.876236 12 1 0 3.208342 1.344963 2.339567 13 1 0 2.362940 1.553840 0.805477 14 1 0 1.685465 2.228653 2.297320 15 1 0 1.338361 -0.051410 3.213914 16 6 0 -0.818076 1.175812 2.118083 17 1 0 -0.713791 1.224138 3.210676 18 1 0 -0.518120 2.148309 1.713999 19 1 0 -1.876380 1.023534 1.889153 20 8 0 -0.603195 -1.225512 1.930331 21 1 0 -0.647714 -1.236028 2.900015 22 6 0 -1.400918 -0.069832 -0.626214 23 1 0 -1.951325 -0.931971 -0.238877 24 1 0 -1.994188 0.829887 -0.428442 25 1 0 -1.321644 -0.175360 -1.714285 26 1 0 0.512060 0.905781 -0.362442 27 1 0 0.581802 -0.852283 -0.336835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541654 0.000000 3 C 2.582525 1.564540 0.000000 4 C 3.085694 2.587176 1.545300 0.000000 5 C 4.602132 3.929203 2.579786 1.533930 0.000000 6 H 5.197401 4.729893 3.526909 2.180311 1.096141 7 H 5.025421 4.386701 2.873805 2.198327 1.096292 8 H 5.087105 4.126263 2.845803 2.183670 1.097471 9 H 3.087678 2.633797 2.157919 1.095266 2.155417 10 H 2.951225 2.998072 2.175452 1.098663 2.159099 11 C 3.207653 2.601120 1.538711 2.547327 3.211783 12 H 4.191143 3.545540 2.180334 2.751211 2.860811 13 H 2.938299 2.898534 2.191725 2.854553 3.706876 14 H 3.612029 2.869212 2.201343 3.511492 4.144559 15 H 3.481168 2.130013 1.104648 2.144074 2.661617 16 C 2.549341 1.538666 2.553909 3.937854 5.088971 17 H 3.503125 2.183194 2.711739 4.156567 5.041969 18 H 2.787353 2.202675 2.924117 4.361072 5.484830 19 H 2.844946 2.171936 3.495969 4.733932 5.968125 20 O 2.366329 1.443216 2.440386 2.929645 4.155466 21 H 3.218670 1.963640 2.595851 3.209478 4.156927 22 C 1.533870 2.594401 3.976875 4.500504 6.026415 23 H 2.176169 2.821407 4.271184 4.676743 6.160616 24 H 2.195439 2.932132 4.373960 5.189631 6.678616 25 H 2.172004 3.528276 4.750280 5.061732 6.591936 26 H 1.097102 2.160069 2.798682 3.414175 4.833006 27 H 1.095662 2.148054 2.764133 2.665855 4.178751 6 7 8 9 10 6 H 0.000000 7 H 1.765504 0.000000 8 H 1.769262 1.769343 0.000000 9 H 2.490116 3.085714 2.516202 0.000000 10 H 2.494485 2.538993 3.079854 1.760533 0.000000 11 C 4.173238 2.948948 3.656887 3.467198 2.700600 12 H 3.804834 2.263198 3.314191 3.797267 2.926207 13 H 4.498116 3.429403 4.377108 3.750784 2.569505 14 H 5.164576 3.850709 4.403868 4.326679 3.753423 15 H 3.692191 2.979766 2.484361 2.579510 3.048604 16 C 6.016191 5.375127 5.123835 4.092004 4.380935 17 H 6.039249 5.294187 4.863409 4.343727 4.804402 18 H 6.438923 5.576319 5.648621 4.722580 4.616088 19 H 6.830562 6.356758 5.969143 4.686544 5.147414 20 O 4.794707 4.895518 4.132460 2.425106 3.546977 21 H 4.871246 4.890658 3.883777 2.763870 4.037805 22 C 6.565680 6.527459 6.425036 4.268239 4.389119 23 H 6.642494 6.811922 6.430974 4.201330 4.732506 24 H 7.332683 7.086551 7.011027 5.070831 5.145480 25 H 7.013542 7.068483 7.115853 4.834566 4.732945 26 H 5.470525 5.026184 5.437124 3.724372 3.064170 27 H 4.571097 4.709509 4.782629 2.518241 2.337904 11 12 13 14 15 11 C 0.000000 12 H 1.095291 0.000000 13 H 1.096485 1.764019 0.000000 14 H 1.094611 1.761206 1.771988 0.000000 15 H 2.139424 2.492222 3.070368 2.481797 0.000000 16 C 3.049980 4.036051 3.461893 2.721823 2.712405 17 H 3.222782 4.019522 3.919179 2.756756 2.416270 18 H 2.847832 3.863058 3.078849 2.280900 3.245771 19 H 4.107109 5.114742 4.407654 3.782281 3.639376 20 O 3.831783 4.615477 4.217588 4.159796 2.606864 21 H 4.004428 4.673840 4.608090 4.220306 2.333740 22 C 4.627679 5.660634 4.341967 4.832788 4.717050 23 H 5.209181 6.201207 5.087516 5.445005 4.849658 24 H 4.830022 5.915529 4.585982 4.788128 5.014910 25 H 5.271868 6.266248 4.787013 5.560122 5.601618 26 H 2.851334 3.842352 2.282493 3.193933 3.793324 27 H 3.535868 4.346231 3.204178 4.201073 3.717740 16 17 18 19 20 16 C 0.000000 17 H 1.098623 0.000000 18 H 1.094992 1.769865 0.000000 19 H 1.093437 1.771519 1.772192 0.000000 20 O 2.418219 2.766279 3.381820 2.584745 0.000000 21 H 2.541144 2.480582 3.588476 2.763527 0.970763 22 C 3.069609 4.107095 3.343063 2.783627 2.916827 23 H 3.358908 4.252025 3.918664 2.891043 2.570814 24 H 2.826250 3.877890 2.916687 2.328652 3.423936 25 H 4.094666 5.155901 4.218793 3.837947 3.860338 26 H 2.827576 3.790942 2.629972 3.284538 3.323102 27 H 3.478426 4.309863 3.797275 3.810035 2.585257 21 22 23 24 25 21 H 0.000000 22 C 3.789672 0.000000 23 H 3.412403 1.093738 0.000000 24 H 4.142417 1.095709 1.772546 0.000000 25 H 4.782359 1.096047 1.773637 1.765285 0.000000 26 H 4.071369 2.163534 3.075852 2.508265 2.521669 27 H 3.483700 2.151081 2.536273 3.077956 2.445138 26 27 26 H 0.000000 27 H 1.759632 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308059 -0.437725 -0.925690 2 6 0 -0.650775 0.138389 0.344258 3 6 0 0.871844 0.438780 0.146315 4 6 0 1.678468 -0.818450 -0.249515 5 6 0 3.173404 -0.724779 0.081139 6 1 0 3.695367 -1.645396 -0.204418 7 1 0 3.664677 0.103727 -0.442391 8 1 0 3.331159 -0.575635 1.156923 9 1 0 1.251536 -1.681746 0.272075 10 1 0 1.559791 -1.008362 -1.325113 11 6 0 1.156873 1.611504 -0.808204 12 1 0 2.233329 1.803136 -0.872876 13 1 0 0.804434 1.396408 -1.823980 14 1 0 0.684177 2.541630 -0.477151 15 1 0 1.226831 0.744876 1.146583 16 6 0 -1.391815 1.387590 0.852047 17 1 0 -0.855905 1.838479 1.698493 18 1 0 -1.494105 2.155797 0.078483 19 1 0 -2.393282 1.115483 1.196468 20 8 0 -0.784492 -0.902836 1.334633 21 1 0 -0.419333 -0.558310 2.165501 22 6 0 -2.790582 -0.803500 -0.780458 23 1 0 -2.939925 -1.486347 0.060778 24 1 0 -3.419637 0.078939 -0.618688 25 1 0 -3.150164 -1.297800 -1.690232 26 1 0 -1.186930 0.283885 -1.743149 27 1 0 -0.752228 -1.336929 -1.213715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2973311 0.9822720 0.9144316 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.4244341363 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000440 0.000116 -0.000196 Ang= -0.06 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) = -390.918374544 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0099 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 -0.000061424 0.000038956 -0.000145068 2 6 -0.000097928 -0.000208300 0.000036400 3 6 0.000212889 0.000047371 -0.000014742 4 6 0.000020917 -0.000044989 0.000124218 5 6 0.000087034 0.000025516 -0.000022691 6 1 -0.000046251 -0.000000981 -0.000011775 7 1 -0.000036364 -0.000030496 -0.000017922 8 1 0.000009147 0.000016960 0.000003060 9 1 -0.000011145 0.000047301 -0.000043084 10 1 -0.000018409 -0.000003634 0.000006934 11 6 0.000016749 0.000070088 0.000089009 12 1 -0.000034378 -0.000037950 -0.000019501 13 1 -0.000010164 -0.000002953 0.000008904 14 1 0.000012073 -0.000033053 -0.000044903 15 1 -0.000015334 -0.000028843 -0.000019554 16 6 -0.000111046 0.000101868 0.000119538 17 1 0.000026289 -0.000007256 -0.000037275 18 1 -0.000006235 -0.000073786 0.000012989 19 1 0.000034140 -0.000035667 0.000008655 20 8 0.000083572 0.000189043 -0.000254160 21 1 -0.000036145 -0.000001267 0.000221188 22 6 -0.000035524 0.000012008 -0.000082381 23 1 0.000017530 0.000004859 0.000022051 24 1 0.000021927 -0.000035818 -0.000008108 25 1 0.000003992 -0.000004566 0.000029448 26 1 -0.000007672 -0.000020094 0.000006189 27 1 -0.000018238 0.000015686 0.000032582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254160 RMS 0.000070680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221646 RMS 0.000042288 Search for a local minimum. Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.27D-06 DEPred=-2.35D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.2648D+00 9.1579D-02 Trust test= 9.67D-01 RLast= 3.05D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00174 0.00226 0.00256 0.00265 0.00294 Eigenvalues --- 0.00320 0.00385 0.00749 0.03221 0.03328 Eigenvalues --- 0.03535 0.04351 0.04729 0.04743 0.04976 Eigenvalues --- 0.05116 0.05263 0.05283 0.05327 0.05394 Eigenvalues --- 0.05462 0.05480 0.05552 0.05597 0.06655 Eigenvalues --- 0.07436 0.08536 0.08902 0.12375 0.12528 Eigenvalues --- 0.15533 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16020 0.16068 Eigenvalues --- 0.16089 0.16198 0.16444 0.17678 0.17780 Eigenvalues --- 0.18451 0.19340 0.22189 0.23614 0.27164 Eigenvalues --- 0.28106 0.28176 0.28856 0.29023 0.29364 Eigenvalues --- 0.31081 0.31853 0.32019 0.32084 0.32100 Eigenvalues --- 0.32122 0.32152 0.32158 0.32175 0.32219 Eigenvalues --- 0.32257 0.32266 0.32290 0.32383 0.32473 Eigenvalues --- 0.32650 0.32936 0.33139 0.41387 0.59652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.14440150D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05644 0.02508 -0.11026 0.01965 0.00908 Iteration 1 RMS(Cart)= 0.00297009 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91330 0.00016 -0.00006 0.00019 0.00013 2.91343 R2 2.89859 0.00001 -0.00002 -0.00006 -0.00007 2.89852 R3 2.07322 -0.00002 -0.00003 -0.00006 -0.00009 2.07314 R4 2.07050 -0.00003 -0.00003 -0.00004 -0.00007 2.07044 R5 2.95655 0.00019 -0.00005 0.00061 0.00057 2.95712 R6 2.90766 0.00006 -0.00003 0.00024 0.00021 2.90787 R7 2.72728 -0.00019 -0.00012 -0.00064 -0.00076 2.72653 R8 2.92019 -0.00003 -0.00003 -0.00016 -0.00020 2.92000 R9 2.90774 -0.00002 -0.00010 0.00001 -0.00009 2.90766 R10 2.08748 -0.00001 -0.00002 -0.00009 -0.00011 2.08737 R11 2.89871 -0.00002 0.00000 0.00005 0.00005 2.89876 R12 2.06975 -0.00003 -0.00006 -0.00005 -0.00010 2.06965 R13 2.07617 -0.00002 -0.00004 -0.00004 -0.00008 2.07609 R14 2.07141 -0.00002 -0.00003 -0.00003 -0.00006 2.07134 R15 2.07169 -0.00005 -0.00003 -0.00017 -0.00020 2.07149 R16 2.07392 0.00000 -0.00004 0.00003 -0.00001 2.07391 R17 2.06980 -0.00004 -0.00002 -0.00011 -0.00014 2.06966 R18 2.07206 -0.00001 -0.00001 -0.00002 -0.00003 2.07203 R19 2.06851 -0.00005 -0.00001 -0.00009 -0.00010 2.06841 R20 2.07610 -0.00004 -0.00001 -0.00008 -0.00010 2.07600 R21 2.06923 -0.00007 -0.00006 -0.00012 -0.00018 2.06905 R22 2.06630 -0.00003 -0.00001 0.00000 -0.00001 2.06628 R23 1.83448 0.00022 -0.00002 0.00019 0.00018 1.83465 R24 2.06686 -0.00001 -0.00003 0.00003 0.00000 2.06687 R25 2.07059 -0.00004 -0.00004 -0.00007 -0.00010 2.07049 R26 2.07123 -0.00003 -0.00003 -0.00004 -0.00007 2.07116 A1 2.00777 0.00011 0.00005 0.00027 0.00032 2.00809 A2 1.89749 -0.00002 0.00000 0.00020 0.00020 1.89769 A3 1.88278 -0.00006 -0.00003 -0.00040 -0.00043 1.88235 A4 1.91146 -0.00002 0.00004 0.00023 0.00026 1.91172 A5 1.89600 -0.00003 -0.00003 -0.00026 -0.00029 1.89571 A6 1.86285 0.00002 -0.00005 -0.00005 -0.00010 1.86275 A7 1.96325 -0.00001 -0.00006 0.00022 0.00015 1.96340 A8 1.94971 0.00004 0.00003 0.00007 0.00010 1.94981 A9 1.82986 0.00000 0.00004 -0.00015 -0.00010 1.82975 A10 1.93326 0.00000 -0.00005 0.00005 0.00000 1.93326 A11 1.89179 0.00001 0.00004 0.00000 0.00005 1.89184 A12 1.89088 -0.00005 0.00001 -0.00023 -0.00022 1.89066 A13 1.96514 -0.00006 -0.00002 -0.00034 -0.00036 1.96478 A14 1.98788 0.00005 -0.00006 0.00046 0.00040 1.98828 A15 1.82491 -0.00001 0.00007 -0.00043 -0.00036 1.82455 A16 1.94387 0.00003 -0.00011 0.00048 0.00037 1.94424 A17 1.86465 0.00000 0.00010 -0.00047 -0.00037 1.86428 A18 1.86607 -0.00001 0.00006 0.00019 0.00025 1.86632 A19 1.98648 0.00008 -0.00002 0.00066 0.00064 1.98712 A20 1.89212 -0.00006 0.00004 -0.00046 -0.00042 1.89170 A21 1.91243 -0.00002 0.00002 -0.00001 0.00001 1.91244 A22 1.90220 0.00002 0.00000 0.00006 0.00006 1.90225 A23 1.90378 -0.00003 -0.00003 0.00002 -0.00001 1.90377 A24 1.86280 0.00000 -0.00001 -0.00033 -0.00034 1.86246 A25 1.93546 -0.00005 0.00000 -0.00038 -0.00038 1.93507 A26 1.96053 -0.00001 0.00006 0.00017 0.00023 1.96076 A27 1.93873 0.00002 -0.00004 0.00011 0.00007 1.93880 A28 1.87227 0.00003 -0.00001 0.00005 0.00004 1.87231 A29 1.87659 0.00001 0.00000 0.00000 -0.00001 1.87658 A30 1.87653 0.00000 0.00000 0.00006 0.00006 1.87659 A31 1.93053 -0.00005 -0.00006 0.00001 -0.00005 1.93048 A32 1.94510 -0.00001 0.00003 -0.00002 0.00001 1.94511 A33 1.96061 0.00002 0.00002 0.00016 0.00018 1.96079 A34 1.87080 0.00002 0.00002 0.00001 0.00002 1.87082 A35 1.86879 0.00003 -0.00001 0.00003 0.00002 1.86881 A36 1.88395 -0.00001 -0.00001 -0.00018 -0.00019 1.88376 A37 1.93108 -0.00002 0.00011 0.00000 0.00011 1.93119 A38 1.96214 -0.00002 -0.00003 0.00009 0.00006 1.96219 A39 1.92092 -0.00004 0.00004 -0.00020 -0.00016 1.92076 A40 1.87752 0.00002 -0.00003 0.00001 -0.00002 1.87750 A41 1.88201 0.00003 -0.00001 0.00013 0.00011 1.88213 A42 1.88763 0.00003 -0.00007 -0.00002 -0.00009 1.88753 A43 1.87176 0.00002 0.00006 0.00024 0.00031 1.87206 A44 1.93230 -0.00004 0.00002 -0.00017 -0.00015 1.93214 A45 1.95715 0.00001 0.00006 0.00015 0.00020 1.95736 A46 1.92415 -0.00001 0.00002 0.00000 0.00002 1.92417 A47 1.88689 0.00001 -0.00002 0.00000 -0.00002 1.88687 A48 1.88816 0.00002 -0.00005 -0.00004 -0.00009 1.88807 A49 1.87277 0.00000 -0.00003 0.00006 0.00003 1.87280 D1 3.10317 -0.00003 0.00006 -0.00150 -0.00144 3.10173 D2 -0.99311 0.00000 -0.00004 -0.00120 -0.00124 -0.99435 D3 1.05105 -0.00004 0.00001 -0.00152 -0.00151 1.04953 D4 -1.02970 0.00000 0.00014 -0.00085 -0.00071 -1.03041 D5 1.15721 0.00003 0.00005 -0.00056 -0.00052 1.15669 D6 -3.08183 0.00000 0.00010 -0.00088 -0.00078 -3.08261 D7 0.98415 -0.00002 0.00007 -0.00103 -0.00096 0.98320 D8 -3.11212 0.00001 -0.00002 -0.00074 -0.00076 -3.11289 D9 -1.06797 -0.00002 0.00003 -0.00106 -0.00103 -1.06900 D10 -0.95178 0.00002 0.00019 0.00142 0.00161 -0.95017 D11 1.15723 0.00002 0.00022 0.00140 0.00162 1.15884 D12 -3.04048 0.00003 0.00023 0.00158 0.00181 -3.03867 D13 -3.09464 -0.00001 0.00012 0.00079 0.00091 -3.09373 D14 -0.98563 -0.00001 0.00015 0.00077 0.00092 -0.98471 D15 1.09984 0.00000 0.00016 0.00095 0.00111 1.10096 D16 1.16004 0.00000 0.00017 0.00088 0.00105 1.16109 D17 -3.01414 0.00000 0.00020 0.00086 0.00106 -3.01308 D18 -0.92866 0.00000 0.00022 0.00104 0.00125 -0.92741 D19 -1.02964 -0.00001 0.00057 -0.00182 -0.00125 -1.03089 D20 1.20503 0.00002 0.00034 -0.00104 -0.00070 1.20433 D21 -3.04739 0.00003 0.00042 -0.00084 -0.00042 -3.04781 D22 3.05769 -0.00006 0.00062 -0.00212 -0.00149 3.05620 D23 -0.99083 -0.00003 0.00039 -0.00133 -0.00094 -0.99177 D24 1.03995 -0.00002 0.00047 -0.00114 -0.00067 1.03928 D25 0.98543 -0.00001 0.00062 -0.00187 -0.00126 0.98417 D26 -3.06309 0.00002 0.00038 -0.00109 -0.00071 -3.06379 D27 -1.03232 0.00002 0.00047 -0.00089 -0.00043 -1.03274 D28 -3.04796 0.00000 0.00022 0.00213 0.00235 -3.04561 D29 -0.94838 0.00000 0.00023 0.00221 0.00244 -0.94594 D30 1.15700 0.00000 0.00015 0.00210 0.00224 1.15925 D31 -0.84455 0.00002 0.00012 0.00251 0.00263 -0.84192 D32 1.25503 0.00002 0.00013 0.00259 0.00272 1.25775 D33 -2.92277 0.00002 0.00004 0.00247 0.00252 -2.92026 D34 1.22827 0.00001 0.00015 0.00240 0.00255 1.23082 D35 -2.95534 0.00000 0.00016 0.00248 0.00264 -2.95270 D36 -0.84996 0.00001 0.00007 0.00237 0.00244 -0.84752 D37 -3.09333 0.00000 0.00127 0.00449 0.00576 -3.08757 D38 1.08960 0.00001 0.00130 0.00431 0.00561 1.09521 D39 -1.00928 0.00003 0.00134 0.00437 0.00571 -1.00357 D40 -2.74105 0.00001 -0.00141 -0.00157 -0.00297 -2.74402 D41 -0.62133 0.00005 -0.00139 -0.00139 -0.00278 -0.62411 D42 1.40547 0.00001 -0.00136 -0.00205 -0.00341 1.40205 D43 1.28456 -0.00003 -0.00121 -0.00233 -0.00354 1.28102 D44 -2.87892 0.00001 -0.00119 -0.00216 -0.00335 -2.88226 D45 -0.85212 -0.00003 -0.00116 -0.00282 -0.00398 -0.85610 D46 -0.74735 -0.00003 -0.00127 -0.00254 -0.00381 -0.75116 D47 1.37237 0.00001 -0.00126 -0.00237 -0.00362 1.36874 D48 -2.88402 -0.00003 -0.00123 -0.00303 -0.00426 -2.88828 D49 3.09771 0.00001 -0.00012 -0.00267 -0.00279 3.09492 D50 -1.10607 0.00000 -0.00011 -0.00267 -0.00278 -1.10886 D51 1.01065 0.00000 -0.00008 -0.00281 -0.00290 1.00775 D52 -0.93995 0.00000 -0.00030 -0.00232 -0.00262 -0.94257 D53 1.13945 -0.00001 -0.00029 -0.00232 -0.00261 1.13684 D54 -3.02702 -0.00001 -0.00027 -0.00246 -0.00273 -3.02974 D55 1.09108 0.00001 -0.00021 -0.00251 -0.00272 1.08837 D56 -3.11270 -0.00001 -0.00020 -0.00252 -0.00271 -3.11541 D57 -0.99598 -0.00001 -0.00017 -0.00266 -0.00283 -0.99881 D58 3.12610 -0.00002 -0.00010 -0.00500 -0.00510 3.12100 D59 -1.06225 -0.00002 -0.00009 -0.00508 -0.00517 -1.06741 D60 1.04033 -0.00001 -0.00007 -0.00481 -0.00489 1.03545 D61 1.01200 -0.00001 -0.00015 -0.00489 -0.00504 1.00697 D62 3.10684 -0.00001 -0.00013 -0.00497 -0.00510 3.10174 D63 -1.07377 -0.00001 -0.00012 -0.00470 -0.00482 -1.07859 D64 -1.01566 -0.00001 -0.00012 -0.00454 -0.00465 -1.02031 D65 1.07918 0.00000 -0.00010 -0.00462 -0.00472 1.07446 D66 -3.10143 0.00000 -0.00009 -0.00435 -0.00444 -3.10587 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.015945 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-1.103344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003936 0.010601 0.002404 2 6 0 0.017763 0.018846 1.543950 3 6 0 1.471645 0.044718 2.122119 4 6 0 2.313037 -1.168393 1.665993 5 6 0 3.491751 -1.489771 2.593557 6 1 0 4.041186 -2.368535 2.236698 7 1 0 4.208001 -0.662540 2.659137 8 1 0 3.144901 -1.707973 3.611651 9 1 0 1.655890 -2.042677 1.608750 10 1 0 2.693052 -0.991804 0.650430 11 6 0 2.216816 1.368505 1.877579 12 1 0 3.207570 1.344996 2.343796 13 1 0 2.366701 1.552365 0.807077 14 1 0 1.685042 2.228828 2.296049 15 1 0 1.337502 -0.051941 3.214264 16 6 0 -0.818746 1.175331 2.118961 17 1 0 -0.712817 1.224290 3.211317 18 1 0 -0.520748 2.147966 1.714023 19 1 0 -1.877177 1.021599 1.891638 20 8 0 -0.603198 -1.225329 1.928855 21 1 0 -0.652885 -1.234665 2.898394 22 6 0 -1.400295 -0.070009 -0.627140 23 1 0 -1.950013 -0.932454 -0.239503 24 1 0 -1.994639 0.829160 -0.430398 25 1 0 -1.320309 -0.176330 -1.715045 26 1 0 0.511460 0.907897 -0.361959 27 1 0 0.583018 -0.849974 -0.337149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541721 0.000000 3 C 2.582962 1.564839 0.000000 4 C 3.086409 2.587029 1.545196 0.000000 5 C 4.602719 3.930165 2.580260 1.533957 0.000000 6 H 5.197632 4.729422 3.526963 2.180033 1.096108 7 H 5.025114 4.389308 2.876847 2.198433 1.096187 8 H 5.088746 4.127504 2.844366 2.183742 1.097466 9 H 3.090521 2.633921 2.157478 1.095213 2.155443 10 H 2.949322 2.996159 2.175335 1.098619 2.159082 11 C 3.208103 2.601677 1.538665 2.547524 3.210581 12 H 4.192434 3.545884 2.180206 2.752586 2.859903 13 H 2.940146 2.900375 2.191679 2.853618 3.702950 14 H 3.610262 2.868709 2.201391 3.511759 4.144959 15 H 3.481295 2.129946 1.104590 2.143660 2.663348 16 C 2.549574 1.538779 2.554248 3.937802 5.090029 17 H 3.503238 2.183335 2.711017 4.155568 5.042434 18 H 2.786586 2.202741 2.925717 4.362440 5.486972 19 H 2.846112 2.171911 3.496001 4.733379 5.968673 20 O 2.365978 1.442816 2.440357 2.928612 4.156966 21 H 3.218475 1.963562 2.598664 3.212460 4.163654 22 C 1.533832 2.594690 3.977390 4.500416 6.026668 23 H 2.176025 2.820961 4.270816 4.675487 6.160327 24 H 2.195508 2.933330 4.375594 5.190487 6.679987 25 H 2.171960 3.528396 4.750547 5.061305 6.591290 26 H 1.097057 2.160240 2.799585 3.416028 4.833841 27 H 1.095627 2.147765 2.763717 2.665884 4.178410 6 7 8 9 10 6 H 0.000000 7 H 1.765419 0.000000 8 H 1.769227 1.769292 0.000000 9 H 2.487999 3.085670 2.518093 0.000000 10 H 2.495817 2.537399 3.079918 1.760232 0.000000 11 C 4.174059 2.949711 3.651447 3.467430 2.702546 12 H 3.807453 2.265061 3.306357 3.797937 2.931357 13 H 4.496796 3.424371 4.370472 3.751300 2.569793 14 H 5.166303 3.854498 4.400045 4.326544 3.754546 15 H 3.692175 2.986764 2.483355 2.577222 3.048623 16 C 6.015961 5.379381 5.123676 4.091419 4.380158 17 H 6.038114 5.299007 4.862141 4.341896 4.803036 18 H 6.440746 5.581509 5.648560 4.723380 4.617130 19 H 6.829283 6.360406 5.969110 4.685336 5.146006 20 O 4.792911 4.898742 4.136785 2.423634 3.543186 21 H 4.874198 4.900284 3.893062 2.765232 4.038269 22 C 6.564641 6.527151 6.427215 4.269765 4.386044 23 H 6.639908 6.811469 6.433581 4.201330 4.727955 24 H 7.332793 7.088240 7.013564 5.072666 5.143787 25 H 7.011966 7.066264 7.117424 4.836179 4.729433 26 H 5.472385 5.025705 5.437588 3.728177 3.064823 27 H 4.570520 4.706736 4.784604 2.521928 2.334025 11 12 13 14 15 11 C 0.000000 12 H 1.095219 0.000000 13 H 1.096469 1.763964 0.000000 14 H 1.094557 1.761115 1.771807 0.000000 15 H 2.139530 2.491245 3.070439 2.483105 0.000000 16 C 3.051264 4.036155 3.465583 2.722163 2.712063 17 H 3.222174 4.017038 3.920642 2.756182 2.415073 18 H 2.851063 3.865453 3.084583 2.282718 3.247061 19 H 4.108688 5.115045 4.412311 3.782903 3.638130 20 O 3.831851 4.615268 4.218326 4.159576 2.606805 21 H 4.006712 4.676039 4.610753 4.221908 2.336718 22 C 4.628869 5.662254 4.345036 4.832080 4.717228 23 H 5.209502 6.201683 5.089565 5.443928 4.848872 24 H 4.832598 5.918211 4.590823 4.788804 5.016280 25 H 5.273017 6.268198 4.789940 5.559298 5.601563 26 H 2.852355 3.844629 2.285586 3.191733 3.793811 27 H 3.534963 4.346681 3.203437 4.198477 3.717343 16 17 18 19 20 16 C 0.000000 17 H 1.098571 0.000000 18 H 1.094896 1.769734 0.000000 19 H 1.093429 1.771545 1.772047 0.000000 20 O 2.417803 2.767193 3.381135 2.583233 0.000000 21 H 2.538327 2.479510 3.586417 2.757385 0.970856 22 C 3.070854 4.108721 3.342762 2.786264 2.916032 23 H 3.359297 4.253276 3.917659 2.892298 2.569331 24 H 2.828744 3.880887 2.917216 2.332956 3.423903 25 H 4.096115 5.157501 4.219023 3.841002 3.859100 26 H 2.827708 3.790417 2.629244 3.285911 3.322792 27 H 3.478401 4.309683 3.796478 3.810883 2.585106 21 22 23 24 25 21 H 0.000000 22 C 3.787405 0.000000 23 H 3.408852 1.093739 0.000000 24 H 4.140113 1.095654 1.772489 0.000000 25 H 4.780099 1.096010 1.773549 1.765233 0.000000 26 H 4.071384 2.163661 3.075831 2.508270 2.522254 27 H 3.484850 2.150807 2.536254 3.077743 2.444391 26 27 26 H 0.000000 27 H 1.759502 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308242 -0.437960 -0.925662 2 6 0 -0.651070 0.139254 0.343925 3 6 0 0.872018 0.439025 0.146280 4 6 0 1.678182 -0.819425 -0.246192 5 6 0 3.173861 -0.725017 0.080998 6 1 0 3.693636 -1.648960 -0.197601 7 1 0 3.665557 0.098029 -0.450469 8 1 0 3.333824 -0.566980 1.155181 9 1 0 1.252013 -1.680543 0.279494 10 1 0 1.557228 -1.013741 -1.320704 11 6 0 1.158442 1.609967 -0.809935 12 1 0 2.234793 1.802689 -0.871836 13 1 0 0.809242 1.392247 -1.826253 14 1 0 0.683682 2.540273 -0.482538 15 1 0 1.226198 0.746369 1.146387 16 6 0 -1.391918 1.389190 0.850527 17 1 0 -0.854863 1.842134 1.695081 18 1 0 -1.496069 2.155708 0.075673 19 1 0 -2.392636 1.117112 1.197117 20 8 0 -0.785559 -0.900655 1.334994 21 1 0 -0.425379 -0.553828 2.167185 22 6 0 -2.790398 -0.805032 -0.780359 23 1 0 -2.939199 -1.486440 0.062140 24 1 0 -3.420611 0.076865 -0.620528 25 1 0 -3.149030 -1.301604 -1.689225 26 1 0 -1.187376 0.282918 -1.743747 27 1 0 -0.751781 -1.337018 -1.212794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2973776 0.9820621 0.9142332 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.4086474838 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000780 0.000111 0.000090 Ang= 0.09 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) = -390.918375371 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0099 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 0.000001638 -0.000008303 -0.000114612 2 6 -0.000045489 -0.000003187 0.000012134 3 6 0.000108936 0.000007938 -0.000011731 4 6 0.000032104 -0.000048865 0.000084096 5 6 0.000017272 0.000011943 -0.000037847 6 1 -0.000016485 -0.000009040 -0.000012711 7 1 -0.000011837 0.000025683 -0.000010622 8 1 0.000004894 0.000003352 0.000008641 9 1 -0.000026004 0.000016043 -0.000022987 10 1 0.000024490 0.000005582 -0.000012944 11 6 -0.000022065 0.000041303 0.000033962 12 1 0.000007450 -0.000036923 -0.000004342 13 1 -0.000012983 -0.000006930 -0.000019146 14 1 -0.000022483 -0.000013505 -0.000011602 15 1 -0.000012694 0.000002337 0.000014647 16 6 -0.000068311 0.000069124 0.000048372 17 1 0.000021376 -0.000017620 -0.000001477 18 1 0.000025945 -0.000011448 0.000003622 19 1 0.000015056 -0.000033160 -0.000018197 20 8 -0.000011686 -0.000009946 -0.000082556 21 1 0.000004929 -0.000008450 0.000131262 22 6 -0.000053528 -0.000009637 -0.000036901 23 1 0.000018204 0.000007146 0.000017606 24 1 0.000003984 0.000008632 0.000021991 25 1 0.000012182 0.000009005 0.000006257 26 1 0.000006725 0.000011954 0.000011489 27 1 -0.000001618 -0.000003027 0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131262 RMS 0.000034398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129838 RMS 0.000021708 Search for a local minimum. Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.27D-07 DEPred=-1.10D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.2648D+00 7.2672D-02 Trust test= 7.49D-01 RLast= 2.42D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00151 0.00215 0.00252 0.00258 0.00300 Eigenvalues --- 0.00362 0.00416 0.00756 0.03240 0.03391 Eigenvalues --- 0.03536 0.04347 0.04740 0.04770 0.04962 Eigenvalues --- 0.05173 0.05275 0.05288 0.05331 0.05384 Eigenvalues --- 0.05463 0.05467 0.05562 0.05603 0.06715 Eigenvalues --- 0.07350 0.08506 0.08902 0.12323 0.12532 Eigenvalues --- 0.15693 0.15796 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16034 0.16054 Eigenvalues --- 0.16079 0.16198 0.16484 0.17531 0.17816 Eigenvalues --- 0.18481 0.19860 0.22218 0.23818 0.26859 Eigenvalues --- 0.28065 0.28167 0.28827 0.29032 0.29604 Eigenvalues --- 0.30213 0.31880 0.32048 0.32084 0.32107 Eigenvalues --- 0.32128 0.32141 0.32161 0.32184 0.32227 Eigenvalues --- 0.32256 0.32289 0.32300 0.32432 0.32443 Eigenvalues --- 0.32658 0.32800 0.35308 0.42152 0.57860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.41453877D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95938 0.12588 -0.14320 0.00212 0.05582 Iteration 1 RMS(Cart)= 0.00145451 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 0.00010 0.00002 0.00036 0.00039 2.91382 R2 2.89852 0.00001 -0.00001 0.00004 0.00003 2.89855 R3 2.07314 0.00001 -0.00003 0.00002 0.00000 2.07313 R4 2.07044 0.00000 -0.00005 0.00004 -0.00001 2.07043 R5 2.95712 0.00006 0.00007 0.00025 0.00032 2.95744 R6 2.90787 0.00002 0.00005 0.00009 0.00014 2.90801 R7 2.72653 0.00003 -0.00004 0.00004 0.00000 2.72653 R8 2.92000 0.00000 0.00002 -0.00005 -0.00003 2.91996 R9 2.90766 -0.00004 -0.00007 -0.00006 -0.00013 2.90753 R10 2.08737 0.00002 0.00000 0.00004 0.00004 2.08741 R11 2.89876 -0.00004 -0.00002 -0.00010 -0.00013 2.89863 R12 2.06965 0.00001 -0.00007 0.00007 -0.00001 2.06965 R13 2.07609 0.00002 -0.00002 0.00006 0.00003 2.07612 R14 2.07134 0.00000 -0.00005 0.00003 -0.00002 2.07132 R15 2.07149 0.00001 -0.00007 0.00005 -0.00001 2.07148 R16 2.07391 0.00001 -0.00002 0.00004 0.00002 2.07393 R17 2.06966 0.00001 -0.00006 0.00005 -0.00001 2.06965 R18 2.07203 0.00001 0.00000 0.00002 0.00001 2.07204 R19 2.06841 0.00000 -0.00006 0.00002 -0.00005 2.06837 R20 2.07600 0.00000 -0.00007 0.00003 -0.00005 2.07595 R21 2.06905 0.00000 -0.00007 0.00004 -0.00003 2.06902 R22 2.06628 -0.00001 -0.00003 -0.00002 -0.00005 2.06623 R23 1.83465 0.00013 0.00016 0.00010 0.00027 1.83492 R24 2.06687 -0.00001 -0.00004 0.00000 -0.00005 2.06682 R25 2.07049 0.00001 -0.00004 0.00002 -0.00002 2.07047 R26 2.07116 0.00000 -0.00005 0.00002 -0.00004 2.07112 A1 2.00809 0.00000 -0.00006 0.00011 0.00004 2.00813 A2 1.89769 -0.00001 -0.00011 -0.00004 -0.00015 1.89754 A3 1.88235 0.00000 -0.00005 0.00001 -0.00003 1.88232 A4 1.91172 0.00000 0.00008 -0.00008 0.00000 1.91172 A5 1.89571 0.00001 0.00010 0.00000 0.00010 1.89581 A6 1.86275 0.00000 0.00004 0.00000 0.00004 1.86279 A7 1.96340 0.00000 -0.00006 0.00007 0.00001 1.96341 A8 1.94981 0.00000 -0.00002 0.00002 0.00000 1.94981 A9 1.82975 0.00002 -0.00001 0.00028 0.00027 1.83003 A10 1.93326 -0.00001 0.00004 -0.00024 -0.00020 1.93306 A11 1.89184 0.00000 0.00019 -0.00013 0.00007 1.89190 A12 1.89066 -0.00001 -0.00013 0.00001 -0.00012 1.89054 A13 1.96478 0.00003 0.00000 0.00014 0.00014 1.96491 A14 1.98828 -0.00004 -0.00019 0.00007 -0.00012 1.98816 A15 1.82455 0.00000 -0.00005 -0.00011 -0.00016 1.82438 A16 1.94424 0.00001 0.00007 0.00012 0.00020 1.94443 A17 1.86428 -0.00001 0.00008 -0.00013 -0.00005 1.86423 A18 1.86632 0.00001 0.00011 -0.00015 -0.00004 1.86628 A19 1.98712 0.00000 0.00009 0.00002 0.00011 1.98723 A20 1.89170 -0.00002 -0.00009 -0.00006 -0.00015 1.89155 A21 1.91244 0.00001 -0.00004 -0.00003 -0.00007 1.91236 A22 1.90225 0.00004 0.00017 0.00033 0.00050 1.90275 A23 1.90377 -0.00003 -0.00002 -0.00029 -0.00030 1.90347 A24 1.86246 0.00000 -0.00013 0.00003 -0.00009 1.86236 A25 1.93507 -0.00002 -0.00007 -0.00009 -0.00016 1.93491 A26 1.96076 -0.00003 -0.00006 -0.00011 -0.00017 1.96059 A27 1.93880 0.00001 0.00004 0.00006 0.00010 1.93890 A28 1.87231 0.00003 0.00009 0.00013 0.00021 1.87252 A29 1.87658 0.00000 0.00003 0.00001 0.00004 1.87662 A30 1.87659 0.00001 -0.00002 0.00002 0.00000 1.87658 A31 1.93048 -0.00004 -0.00014 -0.00004 -0.00018 1.93030 A32 1.94511 -0.00002 -0.00006 -0.00010 -0.00015 1.94496 A33 1.96079 -0.00002 -0.00002 -0.00003 -0.00005 1.96074 A34 1.87082 0.00002 0.00007 0.00001 0.00008 1.87090 A35 1.86881 0.00004 0.00020 0.00013 0.00034 1.86914 A36 1.88376 0.00001 -0.00004 0.00003 0.00000 1.88376 A37 1.93119 -0.00002 0.00002 -0.00021 -0.00019 1.93100 A38 1.96219 -0.00002 -0.00009 0.00003 -0.00005 1.96214 A39 1.92076 -0.00004 -0.00022 -0.00009 -0.00031 1.92045 A40 1.87750 0.00002 0.00006 0.00003 0.00009 1.87758 A41 1.88213 0.00004 0.00012 0.00012 0.00024 1.88237 A42 1.88753 0.00004 0.00013 0.00014 0.00026 1.88779 A43 1.87206 0.00000 -0.00006 0.00012 0.00006 1.87212 A44 1.93214 -0.00002 -0.00008 -0.00008 -0.00016 1.93198 A45 1.95736 -0.00002 -0.00003 -0.00008 -0.00011 1.95725 A46 1.92417 -0.00001 -0.00005 0.00000 -0.00005 1.92411 A47 1.88687 0.00002 -0.00001 0.00005 0.00004 1.88691 A48 1.88807 0.00002 0.00008 0.00010 0.00018 1.88826 A49 1.87280 0.00002 0.00010 0.00002 0.00012 1.87292 D1 3.10173 0.00002 0.00013 0.00139 0.00152 3.10325 D2 -0.99435 0.00001 0.00011 0.00115 0.00126 -0.99309 D3 1.04953 0.00001 -0.00006 0.00133 0.00127 1.05081 D4 -1.03041 0.00001 0.00011 0.00133 0.00144 -1.02898 D5 1.15669 0.00000 0.00009 0.00109 0.00117 1.15786 D6 -3.08261 0.00000 -0.00008 0.00127 0.00119 -3.08142 D7 0.98320 0.00001 0.00007 0.00131 0.00139 0.98458 D8 -3.11289 0.00000 0.00006 0.00107 0.00113 -3.11176 D9 -1.06900 0.00000 -0.00012 0.00126 0.00114 -1.06786 D10 -0.95017 0.00000 -0.00025 -0.00005 -0.00031 -0.95048 D11 1.15884 -0.00001 -0.00034 -0.00011 -0.00044 1.15840 D12 -3.03867 -0.00001 -0.00026 -0.00013 -0.00040 -3.03907 D13 -3.09373 0.00001 -0.00012 -0.00001 -0.00014 -3.09386 D14 -0.98471 0.00000 -0.00021 -0.00006 -0.00027 -0.98498 D15 1.10096 0.00000 -0.00014 -0.00009 -0.00022 1.10073 D16 1.16109 0.00000 -0.00028 0.00003 -0.00025 1.16084 D17 -3.01308 -0.00001 -0.00036 -0.00002 -0.00038 -3.01346 D18 -0.92741 0.00000 -0.00029 -0.00004 -0.00033 -0.92775 D19 -1.03089 -0.00002 -0.00055 -0.00006 -0.00062 -1.03151 D20 1.20433 -0.00001 -0.00062 0.00030 -0.00032 1.20401 D21 -3.04781 -0.00002 -0.00062 0.00009 -0.00053 -3.04833 D22 3.05620 -0.00001 -0.00051 0.00004 -0.00047 3.05573 D23 -0.99177 0.00000 -0.00057 0.00040 -0.00017 -0.99194 D24 1.03928 -0.00001 -0.00057 0.00019 -0.00038 1.03890 D25 0.98417 0.00001 -0.00049 0.00025 -0.00024 0.98393 D26 -3.06379 0.00002 -0.00056 0.00061 0.00005 -3.06374 D27 -1.03274 0.00001 -0.00055 0.00040 -0.00015 -1.03290 D28 -3.04561 0.00001 -0.00081 0.00028 -0.00053 -3.04614 D29 -0.94594 0.00000 -0.00078 0.00019 -0.00060 -0.94653 D30 1.15925 0.00001 -0.00083 0.00032 -0.00051 1.15873 D31 -0.84192 0.00000 -0.00088 0.00021 -0.00068 -0.84260 D32 1.25775 0.00000 -0.00086 0.00012 -0.00074 1.25701 D33 -2.92026 0.00000 -0.00091 0.00025 -0.00066 -2.92091 D34 1.23082 -0.00001 -0.00071 -0.00008 -0.00079 1.23003 D35 -2.95270 -0.00002 -0.00068 -0.00017 -0.00085 -2.95355 D36 -0.84752 -0.00001 -0.00073 -0.00004 -0.00077 -0.84828 D37 -3.08757 0.00000 -0.00196 0.00106 -0.00090 -3.08847 D38 1.09521 -0.00002 -0.00198 0.00089 -0.00109 1.09412 D39 -1.00357 0.00000 -0.00206 0.00124 -0.00082 -1.00439 D40 -2.74402 -0.00003 -0.00074 -0.00099 -0.00173 -2.74574 D41 -0.62411 0.00000 -0.00052 -0.00060 -0.00112 -0.62524 D42 1.40205 -0.00001 -0.00075 -0.00061 -0.00136 1.40069 D43 1.28102 -0.00001 -0.00053 -0.00132 -0.00185 1.27917 D44 -2.88226 0.00002 -0.00032 -0.00093 -0.00124 -2.88351 D45 -0.85610 0.00001 -0.00054 -0.00094 -0.00148 -0.85758 D46 -0.75116 -0.00002 -0.00075 -0.00113 -0.00188 -0.75304 D47 1.36874 0.00001 -0.00054 -0.00074 -0.00128 1.36747 D48 -2.88828 0.00000 -0.00077 -0.00074 -0.00151 -2.88979 D49 3.09492 -0.00001 -0.00011 -0.00011 -0.00022 3.09471 D50 -1.10886 -0.00001 -0.00015 -0.00018 -0.00034 -1.10919 D51 1.00775 -0.00002 -0.00026 -0.00023 -0.00049 1.00727 D52 -0.94257 0.00002 -0.00021 0.00026 0.00005 -0.94252 D53 1.13684 0.00001 -0.00026 0.00019 -0.00007 1.13676 D54 -3.02974 0.00000 -0.00036 0.00014 -0.00022 -3.02996 D55 1.08837 0.00001 -0.00001 0.00008 0.00007 1.08844 D56 -3.11541 0.00001 -0.00006 0.00001 -0.00005 -3.11546 D57 -0.99881 0.00000 -0.00016 -0.00004 -0.00020 -0.99901 D58 3.12100 0.00000 -0.00075 -0.00047 -0.00122 3.11977 D59 -1.06741 0.00000 -0.00073 -0.00045 -0.00118 -1.06859 D60 1.03545 -0.00001 -0.00077 -0.00046 -0.00123 1.03421 D61 1.00697 0.00000 -0.00082 -0.00065 -0.00147 1.00550 D62 3.10174 0.00000 -0.00080 -0.00063 -0.00143 3.10032 D63 -1.07859 0.00000 -0.00084 -0.00064 -0.00147 -1.08006 D64 -1.02031 0.00000 -0.00076 -0.00071 -0.00146 -1.02178 D65 1.07446 0.00000 -0.00073 -0.00069 -0.00142 1.07304 D66 -3.10587 -0.00001 -0.00077 -0.00070 -0.00147 -3.10734 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006612 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-2.391290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004032 0.010190 0.002113 2 6 0 0.017465 0.018203 1.543868 3 6 0 1.471420 0.044186 2.122308 4 6 0 2.312925 -1.169108 1.666936 5 6 0 3.492847 -1.488679 2.593475 6 1 0 4.041408 -2.368409 2.237689 7 1 0 4.209283 -0.661385 2.656041 8 1 0 3.147524 -1.704473 3.612611 9 1 0 1.655920 -2.043586 1.611115 10 1 0 2.691980 -0.993510 0.650823 11 6 0 2.216426 1.367957 1.877605 12 1 0 3.207008 1.344555 2.344179 13 1 0 2.366622 1.551323 0.807055 14 1 0 1.684235 2.228297 2.295443 15 1 0 1.336927 -0.052105 3.214461 16 6 0 -0.819014 1.174761 2.118967 17 1 0 -0.713524 1.223038 3.211372 18 1 0 -0.520406 2.147443 1.714636 19 1 0 -1.877273 1.021180 1.890877 20 8 0 -0.603637 -1.225870 1.928881 21 1 0 -0.652614 -1.235526 2.898593 22 6 0 -1.400399 -0.068402 -0.627704 23 1 0 -1.951116 -0.930338 -0.240421 24 1 0 -1.993598 0.831415 -0.430515 25 1 0 -1.320309 -0.174280 -1.715624 26 1 0 0.512609 0.906910 -0.361898 27 1 0 0.581894 -0.851079 -0.337438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541926 0.000000 3 C 2.583281 1.565008 0.000000 4 C 3.087179 2.587275 1.545178 0.000000 5 C 4.603252 3.930731 2.580279 1.533889 0.000000 6 H 5.198184 4.729632 3.526863 2.179848 1.096097 7 H 5.024577 4.389773 2.877255 2.198246 1.096179 8 H 5.089997 4.128508 2.843965 2.183763 1.097476 9 H 3.092301 2.634394 2.157347 1.095209 2.155750 10 H 2.949020 2.995684 2.175281 1.098638 2.158814 11 C 3.208027 2.601662 1.538598 2.547625 3.209686 12 H 4.192444 3.545827 2.180012 2.752552 2.858508 13 H 2.939903 2.900326 2.191516 2.853598 3.701525 14 H 3.609656 2.868362 2.201274 3.511785 4.144371 15 H 3.481557 2.129978 1.104608 2.143618 2.664087 16 C 2.549803 1.538851 2.554271 3.937905 5.090306 17 H 3.503387 2.183241 2.711039 4.155362 5.042694 18 H 2.786975 2.202755 2.925279 4.362287 5.486341 19 H 2.845797 2.171729 3.495972 4.733420 5.969189 20 O 2.366391 1.442817 2.440557 2.928852 4.158358 21 H 3.219016 1.963701 2.598423 3.211824 4.164377 22 C 1.533846 2.594911 3.977761 4.501744 6.028021 23 H 2.175902 2.821122 4.271526 4.677293 6.162747 24 H 2.195438 2.933237 4.375269 5.191101 6.680452 25 H 2.171919 3.528595 4.750915 5.062784 6.592606 26 H 1.097055 2.160304 2.799087 3.415722 4.832690 27 H 1.095622 2.147916 2.764616 2.667419 4.179764 6 7 8 9 10 6 H 0.000000 7 H 1.765540 0.000000 8 H 1.769251 1.769292 0.000000 9 H 2.487702 3.085776 2.519100 0.000000 10 H 2.495886 2.536418 3.079802 1.760182 0.000000 11 C 4.173805 2.948842 3.649249 3.467536 2.703271 12 H 3.807055 2.263981 3.302883 3.797730 2.932449 13 H 4.496212 3.422020 4.368199 3.751663 2.570300 14 H 5.166169 3.854369 4.398048 4.326441 3.755046 15 H 3.692366 2.988894 2.483365 2.576523 3.048714 16 C 6.015967 5.379931 5.123903 4.091573 4.379946 17 H 6.037875 5.300328 4.861996 4.341188 4.802807 18 H 6.440237 5.580835 5.647413 4.723540 4.617002 19 H 6.829376 6.361027 5.970103 4.685563 5.145365 20 O 4.793454 4.900164 4.139471 2.423888 3.542389 21 H 4.873814 4.901685 3.894969 2.764035 4.036998 22 C 6.566108 6.527108 6.429666 4.272557 4.386117 23 H 6.642245 6.812661 6.437489 4.204547 4.728282 24 H 7.333450 7.087384 7.014894 5.074728 5.143373 25 H 7.013622 7.065771 7.119909 4.839363 4.729658 26 H 5.471562 5.023236 5.436802 3.728990 3.063798 27 H 4.571849 4.706894 4.786817 2.524374 2.334396 11 12 13 14 15 11 C 0.000000 12 H 1.095213 0.000000 13 H 1.096476 1.764015 0.000000 14 H 1.094533 1.761310 1.771792 0.000000 15 H 2.139458 2.491035 3.070319 2.483033 0.000000 16 C 3.051144 4.035889 3.465717 2.721642 2.711714 17 H 3.222506 4.017134 3.921201 2.756578 2.414612 18 H 2.850335 3.864527 3.084476 2.281297 3.246102 19 H 4.108382 5.114681 4.412071 3.782214 3.637980 20 O 3.831883 4.615255 4.218262 4.159327 2.606958 21 H 4.006486 4.675562 4.610515 4.221697 2.336350 22 C 4.628296 5.661866 4.344248 4.830588 4.717568 23 H 5.209281 6.201737 5.089078 5.442735 4.849612 24 H 4.831107 5.916802 4.589267 4.786292 5.015861 25 H 5.272408 6.267811 4.789058 5.557727 5.601926 26 H 2.851478 3.843718 2.284531 3.190648 3.793357 27 H 3.535849 4.347769 3.204161 4.198782 3.718120 16 17 18 19 20 16 C 0.000000 17 H 1.098547 0.000000 18 H 1.094879 1.769757 0.000000 19 H 1.093400 1.771656 1.772179 0.000000 20 O 2.417757 2.766588 3.381134 2.583181 0.000000 21 H 2.538698 2.479128 3.586602 2.758260 0.970997 22 C 3.070450 4.108298 3.342291 2.785291 2.917308 23 H 3.358544 4.252474 3.916876 2.890728 2.570780 24 H 2.827967 3.880116 2.916144 2.332039 3.425078 25 H 4.095767 5.157129 4.218641 3.840076 3.860295 26 H 2.828367 3.790989 2.630216 3.286273 3.323014 27 H 3.478577 4.309770 3.796999 3.810281 2.584986 21 22 23 24 25 21 H 0.000000 22 C 3.788949 0.000000 23 H 3.410668 1.093715 0.000000 24 H 4.141672 1.095645 1.772488 0.000000 25 H 4.781534 1.095991 1.773631 1.765290 0.000000 26 H 4.071680 2.163674 3.075741 2.508283 2.522130 27 H 3.484782 2.150889 2.536106 3.077760 2.444551 26 27 26 H 0.000000 27 H 1.759524 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308383 -0.438441 -0.925691 2 6 0 -0.651180 0.138714 0.344157 3 6 0 0.872043 0.438706 0.146548 4 6 0 1.678654 -0.819638 -0.245273 5 6 0 3.174628 -0.723831 0.079840 6 1 0 3.694269 -1.648320 -0.197145 7 1 0 3.665173 0.098146 -0.454321 8 1 0 3.335951 -0.563043 1.153421 9 1 0 1.253292 -1.680383 0.281670 10 1 0 1.556756 -1.015184 -1.319474 11 6 0 1.158170 1.609515 -0.809811 12 1 0 2.234486 1.802478 -0.871455 13 1 0 0.809262 1.391266 -1.826123 14 1 0 0.682779 2.539597 -0.482775 15 1 0 1.225904 0.746447 1.146666 16 6 0 -1.391969 1.388767 0.850772 17 1 0 -0.855093 1.841137 1.695716 18 1 0 -1.495404 2.155531 0.076088 19 1 0 -2.392854 1.116556 1.196682 20 8 0 -0.785684 -0.901011 1.335419 21 1 0 -0.424686 -0.554330 2.167482 22 6 0 -2.791058 -0.803759 -0.781111 23 1 0 -2.940926 -1.484822 0.061447 24 1 0 -3.420210 0.078951 -0.621646 25 1 0 -3.149748 -1.299983 -1.690122 26 1 0 -1.186218 0.282039 -1.743930 27 1 0 -0.752692 -1.338193 -1.212116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2979151 0.9817145 0.9141246 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.3899911711 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000025 -0.000017 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) = -390.918375626 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0099 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 -0.000001169 -0.000009063 -0.000000021 2 6 0.000012277 0.000027979 0.000008222 3 6 0.000013441 -0.000012108 -0.000002226 4 6 0.000004330 0.000010413 0.000007313 5 6 -0.000008229 -0.000006049 -0.000009001 6 1 0.000005307 -0.000004180 -0.000005327 7 1 0.000000290 0.000006456 -0.000008433 8 1 0.000006645 -0.000002469 0.000006223 9 1 -0.000008676 -0.000001536 -0.000001081 10 1 0.000006447 0.000001925 -0.000017915 11 6 -0.000004794 0.000008879 -0.000001358 12 1 0.000003231 0.000002031 -0.000003096 13 1 0.000001390 0.000003665 -0.000011834 14 1 -0.000002460 -0.000002025 0.000003412 15 1 -0.000004315 -0.000001759 0.000012004 16 6 -0.000020680 0.000003691 0.000002127 17 1 0.000007063 -0.000007284 0.000008901 18 1 0.000004132 -0.000001323 -0.000001321 19 1 -0.000004547 -0.000005979 0.000003766 20 8 -0.000008548 -0.000012609 -0.000017148 21 1 0.000010438 0.000007602 -0.000003798 22 6 -0.000007926 -0.000004185 0.000004037 23 1 -0.000005858 -0.000010378 0.000008638 24 1 -0.000002730 0.000006901 0.000007425 25 1 -0.000000907 -0.000000026 -0.000001079 26 1 0.000001708 0.000009454 0.000006218 27 1 0.000004139 -0.000008021 0.000005352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027979 RMS 0.000007910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021375 RMS 0.000006114 Search for a local minimum. Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.55D-07 DEPred=-2.39D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.00D-03 DXMaxT set to 7.52D-01 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00160 0.00232 0.00248 0.00266 0.00320 Eigenvalues --- 0.00365 0.00414 0.00736 0.03311 0.03386 Eigenvalues --- 0.03531 0.04514 0.04738 0.04791 0.04896 Eigenvalues --- 0.05170 0.05279 0.05312 0.05351 0.05405 Eigenvalues --- 0.05461 0.05480 0.05567 0.05611 0.06755 Eigenvalues --- 0.07515 0.08470 0.08845 0.11993 0.12532 Eigenvalues --- 0.14822 0.15829 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16020 0.16043 0.16055 Eigenvalues --- 0.16138 0.16245 0.16492 0.17396 0.17893 Eigenvalues --- 0.18536 0.20296 0.22192 0.23686 0.26839 Eigenvalues --- 0.28052 0.28200 0.28848 0.29028 0.29684 Eigenvalues --- 0.31012 0.31852 0.32050 0.32084 0.32109 Eigenvalues --- 0.32136 0.32149 0.32159 0.32194 0.32230 Eigenvalues --- 0.32260 0.32292 0.32356 0.32447 0.32465 Eigenvalues --- 0.32734 0.32840 0.35465 0.42361 0.58106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.29207585D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87173 0.15047 -0.04902 -0.00783 0.03465 Iteration 1 RMS(Cart)= 0.00036709 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91382 -0.00002 0.00000 -0.00002 -0.00002 2.91380 R2 2.89855 0.00000 0.00000 0.00001 0.00002 2.89857 R3 2.07313 0.00001 0.00000 0.00002 0.00002 2.07315 R4 2.07043 0.00001 0.00000 0.00002 0.00002 2.07045 R5 2.95744 0.00000 0.00001 -0.00001 0.00000 2.95744 R6 2.90801 0.00000 0.00000 0.00001 0.00001 2.90802 R7 2.72653 0.00000 0.00003 -0.00001 0.00002 2.72654 R8 2.91996 0.00000 0.00002 -0.00001 0.00001 2.91997 R9 2.90753 0.00001 0.00003 -0.00002 0.00001 2.90754 R10 2.08741 0.00001 0.00000 0.00004 0.00004 2.08745 R11 2.89863 0.00000 0.00001 -0.00003 -0.00002 2.89861 R12 2.06965 0.00001 0.00000 0.00001 0.00002 2.06966 R13 2.07612 0.00002 0.00000 0.00004 0.00005 2.07617 R14 2.07132 0.00001 0.00000 0.00001 0.00001 2.07134 R15 2.07148 0.00000 -0.00001 0.00001 0.00001 2.07149 R16 2.07393 0.00001 0.00000 0.00002 0.00002 2.07395 R17 2.06965 0.00000 -0.00001 0.00001 0.00001 2.06966 R18 2.07204 0.00001 0.00000 0.00003 0.00003 2.07207 R19 2.06837 0.00000 -0.00001 0.00001 0.00000 2.06837 R20 2.07595 0.00001 -0.00001 0.00002 0.00001 2.07597 R21 2.06902 0.00000 0.00000 0.00000 0.00001 2.06903 R22 2.06623 0.00000 0.00000 0.00001 0.00001 2.06623 R23 1.83492 -0.00001 0.00001 0.00000 0.00001 1.83493 R24 2.06682 0.00001 0.00001 0.00002 0.00002 2.06684 R25 2.07047 0.00001 0.00000 0.00002 0.00002 2.07049 R26 2.07112 0.00000 0.00000 0.00001 0.00001 2.07113 A1 2.00813 -0.00001 -0.00001 -0.00005 -0.00006 2.00807 A2 1.89754 0.00000 0.00001 -0.00005 -0.00004 1.89749 A3 1.88232 0.00000 -0.00002 -0.00003 -0.00005 1.88228 A4 1.91172 0.00001 0.00001 0.00006 0.00006 1.91179 A5 1.89581 0.00001 0.00000 0.00004 0.00004 1.89585 A6 1.86279 0.00000 0.00002 0.00004 0.00005 1.86285 A7 1.96341 -0.00001 0.00002 -0.00004 -0.00002 1.96339 A8 1.94981 0.00001 0.00001 0.00007 0.00008 1.94989 A9 1.83003 -0.00001 -0.00006 -0.00005 -0.00011 1.82992 A10 1.93306 0.00001 0.00005 0.00004 0.00008 1.93315 A11 1.89190 0.00000 0.00000 -0.00001 -0.00001 1.89189 A12 1.89054 0.00000 -0.00003 0.00000 -0.00004 1.89050 A13 1.96491 -0.00002 -0.00001 -0.00007 -0.00008 1.96484 A14 1.98816 0.00000 0.00002 -0.00009 -0.00007 1.98809 A15 1.82438 0.00000 -0.00002 0.00001 0.00000 1.82438 A16 1.94443 0.00002 0.00003 0.00003 0.00007 1.94450 A17 1.86423 0.00000 -0.00002 0.00008 0.00006 1.86429 A18 1.86628 0.00000 0.00000 0.00005 0.00005 1.86633 A19 1.98723 0.00001 0.00002 0.00002 0.00004 1.98727 A20 1.89155 -0.00001 -0.00002 -0.00007 -0.00009 1.89146 A21 1.91236 0.00000 -0.00001 0.00004 0.00004 1.91240 A22 1.90275 0.00000 -0.00002 0.00005 0.00003 1.90278 A23 1.90347 0.00000 0.00004 -0.00005 -0.00001 1.90345 A24 1.86236 0.00000 -0.00002 0.00001 -0.00001 1.86236 A25 1.93491 0.00000 0.00000 0.00001 0.00001 1.93492 A26 1.96059 -0.00001 -0.00001 -0.00008 -0.00009 1.96050 A27 1.93890 0.00001 0.00001 0.00006 0.00007 1.93897 A28 1.87252 0.00000 0.00000 0.00002 0.00002 1.87254 A29 1.87662 0.00000 0.00000 -0.00001 -0.00001 1.87662 A30 1.87658 0.00000 0.00000 0.00000 0.00000 1.87658 A31 1.93030 0.00000 0.00001 -0.00001 0.00000 1.93030 A32 1.94496 0.00000 0.00000 0.00001 0.00001 1.94496 A33 1.96074 -0.00001 0.00000 -0.00005 -0.00005 1.96068 A34 1.87090 0.00000 0.00000 0.00000 0.00000 1.87090 A35 1.86914 0.00000 0.00000 0.00003 0.00003 1.86917 A36 1.88376 0.00000 0.00000 0.00002 0.00002 1.88378 A37 1.93100 -0.00001 -0.00001 -0.00006 -0.00007 1.93092 A38 1.96214 -0.00001 0.00000 -0.00005 -0.00005 1.96209 A39 1.92045 0.00000 -0.00001 0.00000 -0.00001 1.92044 A40 1.87758 0.00001 0.00001 0.00002 0.00004 1.87762 A41 1.88237 0.00000 0.00000 0.00004 0.00004 1.88240 A42 1.88779 0.00001 0.00002 0.00005 0.00007 1.88786 A43 1.87212 -0.00002 -0.00004 -0.00008 -0.00012 1.87200 A44 1.93198 0.00000 -0.00001 -0.00001 -0.00001 1.93197 A45 1.95725 -0.00001 -0.00001 -0.00004 -0.00005 1.95720 A46 1.92411 0.00000 -0.00001 -0.00001 -0.00001 1.92410 A47 1.88691 0.00000 0.00000 0.00002 0.00002 1.88693 A48 1.88826 0.00000 0.00001 0.00002 0.00003 1.88829 A49 1.87292 0.00000 0.00001 0.00001 0.00002 1.87295 D1 3.10325 -0.00001 -0.00038 -0.00009 -0.00047 3.10278 D2 -0.99309 0.00000 -0.00029 -0.00002 -0.00031 -0.99340 D3 1.05081 0.00000 -0.00036 -0.00002 -0.00038 1.05043 D4 -1.02898 -0.00001 -0.00037 -0.00009 -0.00046 -1.02944 D5 1.15786 0.00001 -0.00028 -0.00002 -0.00030 1.15756 D6 -3.08142 0.00000 -0.00035 -0.00002 -0.00037 -3.08179 D7 0.98458 -0.00001 -0.00036 -0.00009 -0.00045 0.98414 D8 -3.11176 0.00000 -0.00027 -0.00002 -0.00029 -3.11204 D9 -1.06786 0.00000 -0.00034 -0.00002 -0.00035 -1.06821 D10 -0.95048 0.00000 0.00002 -0.00002 0.00000 -0.95048 D11 1.15840 0.00000 0.00002 -0.00003 -0.00001 1.15839 D12 -3.03907 0.00000 0.00002 -0.00004 -0.00002 -3.03909 D13 -3.09386 0.00000 0.00001 0.00004 0.00005 -3.09381 D14 -0.98498 0.00000 0.00001 0.00003 0.00004 -0.98494 D15 1.10073 0.00000 0.00001 0.00002 0.00003 1.10076 D16 1.16084 0.00000 -0.00001 -0.00006 -0.00007 1.16078 D17 -3.01346 0.00000 -0.00002 -0.00007 -0.00008 -3.01354 D18 -0.92775 -0.00001 -0.00001 -0.00008 -0.00009 -0.92784 D19 -1.03151 0.00000 -0.00010 0.00001 -0.00009 -1.03160 D20 1.20401 0.00001 -0.00006 -0.00008 -0.00014 1.20387 D21 -3.04833 0.00001 -0.00006 -0.00006 -0.00012 -3.04846 D22 3.05573 -0.00001 -0.00017 -0.00008 -0.00025 3.05548 D23 -0.99194 0.00000 -0.00012 -0.00017 -0.00029 -0.99224 D24 1.03890 0.00000 -0.00013 -0.00015 -0.00028 1.03863 D25 0.98393 -0.00001 -0.00016 -0.00009 -0.00025 0.98368 D26 -3.06374 0.00000 -0.00011 -0.00018 -0.00029 -3.06403 D27 -1.03290 0.00000 -0.00012 -0.00015 -0.00027 -1.03317 D28 -3.04614 0.00000 0.00000 -0.00002 -0.00002 -3.04616 D29 -0.94653 0.00000 0.00000 -0.00006 -0.00006 -0.94659 D30 1.15873 0.00000 0.00002 -0.00003 -0.00001 1.15872 D31 -0.84260 0.00000 0.00007 0.00001 0.00008 -0.84252 D32 1.25701 0.00000 0.00007 -0.00003 0.00004 1.25705 D33 -2.92091 0.00000 0.00009 0.00000 0.00008 -2.92083 D34 1.23003 0.00001 0.00008 0.00001 0.00009 1.23012 D35 -2.95355 0.00000 0.00008 -0.00003 0.00005 -2.95350 D36 -0.84828 0.00001 0.00010 0.00000 0.00010 -0.84819 D37 -3.08847 -0.00001 -0.00067 0.00009 -0.00058 -3.08905 D38 1.09412 0.00001 -0.00066 0.00017 -0.00049 1.09362 D39 -1.00439 0.00000 -0.00070 0.00014 -0.00057 -1.00496 D40 -2.74574 0.00000 0.00053 -0.00020 0.00033 -2.74542 D41 -0.62524 0.00000 0.00050 -0.00018 0.00032 -0.62491 D42 1.40069 0.00000 0.00047 -0.00018 0.00029 1.40098 D43 1.27917 0.00001 0.00049 -0.00005 0.00044 1.27960 D44 -2.88351 0.00001 0.00046 -0.00003 0.00044 -2.88307 D45 -0.85758 0.00000 0.00043 -0.00003 0.00040 -0.85718 D46 -0.75304 0.00000 0.00049 -0.00017 0.00031 -0.75273 D47 1.36747 0.00000 0.00046 -0.00015 0.00031 1.36778 D48 -2.88979 0.00000 0.00043 -0.00015 0.00028 -2.88951 D49 3.09471 0.00000 0.00001 0.00019 0.00020 3.09491 D50 -1.10919 0.00001 0.00001 0.00019 0.00020 -1.10899 D51 1.00727 0.00001 0.00000 0.00019 0.00020 1.00746 D52 -0.94252 -0.00001 0.00004 0.00005 0.00009 -0.94243 D53 1.13676 -0.00001 0.00004 0.00005 0.00009 1.13685 D54 -3.02996 -0.00001 0.00003 0.00005 0.00008 -3.02988 D55 1.08844 0.00000 0.00003 0.00019 0.00022 1.08865 D56 -3.11546 0.00000 0.00003 0.00019 0.00022 -3.11525 D57 -0.99901 0.00000 0.00002 0.00019 0.00021 -0.99879 D58 3.11977 0.00000 0.00000 -0.00009 -0.00009 3.11969 D59 -1.06859 0.00000 0.00000 -0.00011 -0.00011 -1.06871 D60 1.03421 0.00000 -0.00001 -0.00012 -0.00013 1.03409 D61 1.00550 0.00000 0.00003 -0.00005 -0.00002 1.00548 D62 3.10032 0.00000 0.00002 -0.00007 -0.00005 3.10027 D63 -1.08006 0.00000 0.00002 -0.00008 -0.00006 -1.08012 D64 -1.02178 0.00000 0.00003 -0.00006 -0.00002 -1.02180 D65 1.07304 0.00000 0.00003 -0.00008 -0.00005 1.07299 D66 -3.10734 0.00000 0.00002 -0.00009 -0.00007 -3.10741 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-2.332983D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = 0.0 ! ! R2 R(1,22) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.565 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5389 -DE/DX = 0.0 ! ! R7 R(2,20) 1.4428 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5452 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5386 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5339 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0986 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0965 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0945 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0985 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0934 -DE/DX = 0.0 ! ! R23 R(20,21) 0.971 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0937 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0956 -DE/DX = 0.0 ! ! R26 R(22,25) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,22) 115.0574 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.7208 -DE/DX = 0.0 ! ! A3 A(2,1,27) 107.8491 -DE/DX = 0.0 ! ! A4 A(22,1,26) 109.5338 -DE/DX = 0.0 ! ! A5 A(22,1,27) 108.6219 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4952 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.716 -DE/DX = 0.0 ! ! A9 A(1,2,20) 104.8527 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.7563 -DE/DX = 0.0 ! ! A11 A(3,2,20) 108.3981 -DE/DX = 0.0 ! ! A12 A(16,2,20) 108.3199 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5813 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.9132 -DE/DX = 0.0 ! ! A15 A(2,3,15) 104.5294 -DE/DX = 0.0 ! ! A16 A(4,3,11) 111.4079 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.8126 -DE/DX = 0.0 ! ! A18 A(11,3,15) 106.9302 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.86 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.3777 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.5704 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.0197 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.0606 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.7057 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8623 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.3334 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.091 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.2873 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.5226 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.5203 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.5983 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.4379 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.3419 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.1946 -DE/DX = 0.0 ! ! A35 A(12,11,14) 107.094 -DE/DX = 0.0 ! ! A36 A(13,11,14) 107.9314 -DE/DX = 0.0 ! ! A37 A(2,16,17) 110.6379 -DE/DX = 0.0 ! ! A38 A(2,16,18) 112.4222 -DE/DX = 0.0 ! ! A39 A(2,16,19) 110.0339 -DE/DX = 0.0 ! ! A40 A(17,16,18) 107.5776 -DE/DX = 0.0 ! ! A41 A(17,16,19) 107.8516 -DE/DX = 0.0 ! ! A42 A(18,16,19) 108.1626 -DE/DX = 0.0 ! ! A43 A(2,20,21) 107.2645 -DE/DX = 0.0 ! ! A44 A(1,22,23) 110.6942 -DE/DX = 0.0 ! ! A45 A(1,22,24) 112.1423 -DE/DX = 0.0 ! ! A46 A(1,22,25) 110.2436 -DE/DX = 0.0 ! ! A47 A(23,22,24) 108.1121 -DE/DX = 0.0 ! ! A48 A(23,22,25) 108.1891 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.3107 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 177.8032 -DE/DX = 0.0 ! ! D2 D(22,1,2,16) -56.8999 -DE/DX = 0.0 ! ! D3 D(22,1,2,20) 60.2068 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -58.9561 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 66.3407 -DE/DX = 0.0 ! ! D6 D(26,1,2,20) -176.5525 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 56.4126 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) -178.2906 -DE/DX = 0.0 ! ! D9 D(27,1,2,20) -61.1839 -DE/DX = 0.0 ! ! D10 D(2,1,22,23) -54.4585 -DE/DX = 0.0 ! ! D11 D(2,1,22,24) 66.3716 -DE/DX = 0.0 ! ! D12 D(2,1,22,25) -174.1259 -DE/DX = 0.0 ! ! D13 D(26,1,22,23) -177.2654 -DE/DX = 0.0 ! ! D14 D(26,1,22,24) -56.4353 -DE/DX = 0.0 ! ! D15 D(26,1,22,25) 63.0672 -DE/DX = 0.0 ! ! D16 D(27,1,22,23) 66.5114 -DE/DX = 0.0 ! ! D17 D(27,1,22,24) -172.6585 -DE/DX = 0.0 ! ! D18 D(27,1,22,25) -53.156 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -59.101 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 68.9845 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -174.6567 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 175.0804 -DE/DX = 0.0 ! ! D23 D(16,2,3,11) -56.8341 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 59.5247 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 56.375 -DE/DX = 0.0 ! ! D26 D(20,2,3,11) -175.5395 -DE/DX = 0.0 ! ! D27 D(20,2,3,15) -59.1807 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) -174.531 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) -54.2324 -DE/DX = 0.0 ! ! D30 D(1,2,16,19) 66.3906 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) -48.2774 -DE/DX = 0.0 ! ! D32 D(3,2,16,18) 72.0212 -DE/DX = 0.0 ! ! D33 D(3,2,16,19) -167.3558 -DE/DX = 0.0 ! ! D34 D(20,2,16,17) 70.4754 -DE/DX = 0.0 ! ! D35 D(20,2,16,18) -169.226 -DE/DX = 0.0 ! ! D36 D(20,2,16,19) -48.6031 -DE/DX = 0.0 ! ! D37 D(1,2,20,21) -176.9563 -DE/DX = 0.0 ! ! D38 D(3,2,20,21) 62.6882 -DE/DX = 0.0 ! ! D39 D(16,2,20,21) -57.5473 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -157.3196 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -35.8233 -DE/DX = 0.0 ! ! D42 D(2,3,4,10) 80.2538 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) 73.291 -DE/DX = 0.0 ! ! D44 D(11,3,4,9) -165.2128 -DE/DX = 0.0 ! ! D45 D(11,3,4,10) -49.1357 -DE/DX = 0.0 ! ! D46 D(15,3,4,5) -43.1461 -DE/DX = 0.0 ! ! D47 D(15,3,4,9) 78.3501 -DE/DX = 0.0 ! ! D48 D(15,3,4,10) -165.5728 -DE/DX = 0.0 ! ! D49 D(2,3,11,12) 177.3137 -DE/DX = 0.0 ! ! D50 D(2,3,11,13) -63.552 -DE/DX = 0.0 ! ! D51 D(2,3,11,14) 57.7121 -DE/DX = 0.0 ! ! D52 D(4,3,11,12) -54.0025 -DE/DX = 0.0 ! ! D53 D(4,3,11,13) 65.1318 -DE/DX = 0.0 ! ! D54 D(4,3,11,14) -173.6041 -DE/DX = 0.0 ! ! D55 D(15,3,11,12) 62.3628 -DE/DX = 0.0 ! ! D56 D(15,3,11,13) -178.5029 -DE/DX = 0.0 ! ! D57 D(15,3,11,14) -57.2388 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 178.7499 -DE/DX = 0.0 ! ! D59 D(3,4,5,7) -61.226 -DE/DX = 0.0 ! ! D60 D(3,4,5,8) 59.2561 -DE/DX = 0.0 ! ! D61 D(9,4,5,6) 57.6109 -DE/DX = 0.0 ! ! D62 D(9,4,5,7) 177.635 -DE/DX = 0.0 ! ! D63 D(9,4,5,8) -61.8829 -DE/DX = 0.0 ! ! D64 D(10,4,5,6) -58.5437 -DE/DX = 0.0 ! ! D65 D(10,4,5,7) 61.4804 -DE/DX = 0.0 ! ! D66 D(10,4,5,8) -178.0375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004032 0.010190 0.002113 2 6 0 0.017465 0.018203 1.543868 3 6 0 1.471420 0.044186 2.122308 4 6 0 2.312925 -1.169108 1.666936 5 6 0 3.492847 -1.488679 2.593475 6 1 0 4.041408 -2.368409 2.237689 7 1 0 4.209283 -0.661385 2.656041 8 1 0 3.147524 -1.704473 3.612611 9 1 0 1.655920 -2.043586 1.611115 10 1 0 2.691980 -0.993510 0.650823 11 6 0 2.216426 1.367957 1.877605 12 1 0 3.207008 1.344555 2.344179 13 1 0 2.366622 1.551323 0.807055 14 1 0 1.684235 2.228297 2.295443 15 1 0 1.336927 -0.052105 3.214461 16 6 0 -0.819014 1.174761 2.118967 17 1 0 -0.713524 1.223038 3.211372 18 1 0 -0.520406 2.147443 1.714636 19 1 0 -1.877273 1.021180 1.890877 20 8 0 -0.603637 -1.225870 1.928881 21 1 0 -0.652614 -1.235526 2.898593 22 6 0 -1.400399 -0.068402 -0.627704 23 1 0 -1.951116 -0.930338 -0.240421 24 1 0 -1.993598 0.831415 -0.430515 25 1 0 -1.320309 -0.174280 -1.715624 26 1 0 0.512609 0.906910 -0.361898 27 1 0 0.581894 -0.851079 -0.337438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541926 0.000000 3 C 2.583281 1.565008 0.000000 4 C 3.087179 2.587275 1.545178 0.000000 5 C 4.603252 3.930731 2.580279 1.533889 0.000000 6 H 5.198184 4.729632 3.526863 2.179848 1.096097 7 H 5.024577 4.389773 2.877255 2.198246 1.096179 8 H 5.089997 4.128508 2.843965 2.183763 1.097476 9 H 3.092301 2.634394 2.157347 1.095209 2.155750 10 H 2.949020 2.995684 2.175281 1.098638 2.158814 11 C 3.208027 2.601662 1.538598 2.547625 3.209686 12 H 4.192444 3.545827 2.180012 2.752552 2.858508 13 H 2.939903 2.900326 2.191516 2.853598 3.701525 14 H 3.609656 2.868362 2.201274 3.511785 4.144371 15 H 3.481557 2.129978 1.104608 2.143618 2.664087 16 C 2.549803 1.538851 2.554271 3.937905 5.090306 17 H 3.503387 2.183241 2.711039 4.155362 5.042694 18 H 2.786975 2.202755 2.925279 4.362287 5.486341 19 H 2.845797 2.171729 3.495972 4.733420 5.969189 20 O 2.366391 1.442817 2.440557 2.928852 4.158358 21 H 3.219016 1.963701 2.598423 3.211824 4.164377 22 C 1.533846 2.594911 3.977761 4.501744 6.028021 23 H 2.175902 2.821122 4.271526 4.677293 6.162747 24 H 2.195438 2.933237 4.375269 5.191101 6.680452 25 H 2.171919 3.528595 4.750915 5.062784 6.592606 26 H 1.097055 2.160304 2.799087 3.415722 4.832690 27 H 1.095622 2.147916 2.764616 2.667419 4.179764 6 7 8 9 10 6 H 0.000000 7 H 1.765540 0.000000 8 H 1.769251 1.769292 0.000000 9 H 2.487702 3.085776 2.519100 0.000000 10 H 2.495886 2.536418 3.079802 1.760182 0.000000 11 C 4.173805 2.948842 3.649249 3.467536 2.703271 12 H 3.807055 2.263981 3.302883 3.797730 2.932449 13 H 4.496212 3.422020 4.368199 3.751663 2.570300 14 H 5.166169 3.854369 4.398048 4.326441 3.755046 15 H 3.692366 2.988894 2.483365 2.576523 3.048714 16 C 6.015967 5.379931 5.123903 4.091573 4.379946 17 H 6.037875 5.300328 4.861996 4.341188 4.802807 18 H 6.440237 5.580835 5.647413 4.723540 4.617002 19 H 6.829376 6.361027 5.970103 4.685563 5.145365 20 O 4.793454 4.900164 4.139471 2.423888 3.542389 21 H 4.873814 4.901685 3.894969 2.764035 4.036998 22 C 6.566108 6.527108 6.429666 4.272557 4.386117 23 H 6.642245 6.812661 6.437489 4.204547 4.728282 24 H 7.333450 7.087384 7.014894 5.074728 5.143373 25 H 7.013622 7.065771 7.119909 4.839363 4.729658 26 H 5.471562 5.023236 5.436802 3.728990 3.063798 27 H 4.571849 4.706894 4.786817 2.524374 2.334396 11 12 13 14 15 11 C 0.000000 12 H 1.095213 0.000000 13 H 1.096476 1.764015 0.000000 14 H 1.094533 1.761310 1.771792 0.000000 15 H 2.139458 2.491035 3.070319 2.483033 0.000000 16 C 3.051144 4.035889 3.465717 2.721642 2.711714 17 H 3.222506 4.017134 3.921201 2.756578 2.414612 18 H 2.850335 3.864527 3.084476 2.281297 3.246102 19 H 4.108382 5.114681 4.412071 3.782214 3.637980 20 O 3.831883 4.615255 4.218262 4.159327 2.606958 21 H 4.006486 4.675562 4.610515 4.221697 2.336350 22 C 4.628296 5.661866 4.344248 4.830588 4.717568 23 H 5.209281 6.201737 5.089078 5.442735 4.849612 24 H 4.831107 5.916802 4.589267 4.786292 5.015861 25 H 5.272408 6.267811 4.789058 5.557727 5.601926 26 H 2.851478 3.843718 2.284531 3.190648 3.793357 27 H 3.535849 4.347769 3.204161 4.198782 3.718120 16 17 18 19 20 16 C 0.000000 17 H 1.098547 0.000000 18 H 1.094879 1.769757 0.000000 19 H 1.093400 1.771656 1.772179 0.000000 20 O 2.417757 2.766588 3.381134 2.583181 0.000000 21 H 2.538698 2.479128 3.586602 2.758260 0.970997 22 C 3.070450 4.108298 3.342291 2.785291 2.917308 23 H 3.358544 4.252474 3.916876 2.890728 2.570780 24 H 2.827967 3.880116 2.916144 2.332039 3.425078 25 H 4.095767 5.157129 4.218641 3.840076 3.860295 26 H 2.828367 3.790989 2.630216 3.286273 3.323014 27 H 3.478577 4.309770 3.796999 3.810281 2.584986 21 22 23 24 25 21 H 0.000000 22 C 3.788949 0.000000 23 H 3.410668 1.093715 0.000000 24 H 4.141672 1.095645 1.772488 0.000000 25 H 4.781534 1.095991 1.773631 1.765290 0.000000 26 H 4.071680 2.163674 3.075741 2.508283 2.522130 27 H 3.484782 2.150889 2.536106 3.077760 2.444551 26 27 26 H 0.000000 27 H 1.759524 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308383 -0.438441 -0.925691 2 6 0 -0.651180 0.138714 0.344157 3 6 0 0.872043 0.438706 0.146548 4 6 0 1.678654 -0.819638 -0.245273 5 6 0 3.174628 -0.723831 0.079840 6 1 0 3.694269 -1.648320 -0.197145 7 1 0 3.665173 0.098146 -0.454321 8 1 0 3.335951 -0.563043 1.153421 9 1 0 1.253292 -1.680383 0.281670 10 1 0 1.556756 -1.015184 -1.319474 11 6 0 1.158170 1.609515 -0.809811 12 1 0 2.234486 1.802478 -0.871455 13 1 0 0.809262 1.391266 -1.826123 14 1 0 0.682779 2.539597 -0.482775 15 1 0 1.225904 0.746447 1.146666 16 6 0 -1.391969 1.388767 0.850772 17 1 0 -0.855093 1.841137 1.695716 18 1 0 -1.495404 2.155531 0.076088 19 1 0 -2.392854 1.116556 1.196682 20 8 0 -0.785684 -0.901011 1.335419 21 1 0 -0.424686 -0.554330 2.167482 22 6 0 -2.791058 -0.803759 -0.781111 23 1 0 -2.940926 -1.484822 0.061447 24 1 0 -3.420210 0.078951 -0.621646 25 1 0 -3.149748 -1.299983 -1.690122 26 1 0 -1.186218 0.282039 -1.743930 27 1 0 -0.752692 -1.338193 -1.212116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2979151 0.9817145 0.9141246 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13549 -10.23464 -10.18431 -10.17337 -10.17259 Alpha occ. eigenvalues -- -10.17195 -10.17083 -10.17026 -10.16413 -1.00931 Alpha occ. eigenvalues -- -0.80710 -0.76506 -0.72552 -0.70167 -0.65398 Alpha occ. eigenvalues -- -0.62089 -0.58092 -0.54517 -0.48214 -0.46027 Alpha occ. eigenvalues -- -0.44691 -0.43819 -0.42084 -0.40963 -0.39843 Alpha occ. eigenvalues -- -0.39030 -0.37945 -0.37352 -0.36519 -0.35236 Alpha occ. eigenvalues -- -0.34412 -0.33711 -0.32699 -0.31518 -0.31251 Alpha occ. eigenvalues -- -0.29448 -0.25674 Alpha virt. eigenvalues -- 0.06753 0.09870 0.11083 0.12292 0.13219 Alpha virt. eigenvalues -- 0.13475 0.14600 0.15265 0.16139 0.16918 Alpha virt. eigenvalues -- 0.17522 0.18243 0.18485 0.18964 0.20469 Alpha virt. eigenvalues -- 0.21961 0.22817 0.23307 0.23687 0.23983 Alpha virt. eigenvalues -- 0.24551 0.26719 0.27666 0.28938 0.29521 Alpha virt. eigenvalues -- 0.31167 0.49744 0.51373 0.52446 0.53163 Alpha virt. eigenvalues -- 0.54171 0.55332 0.57695 0.58764 0.60154 Alpha virt. eigenvalues -- 0.60961 0.63389 0.65908 0.66797 0.66955 Alpha virt. eigenvalues -- 0.71557 0.72624 0.76285 0.79158 0.79287 Alpha virt. eigenvalues -- 0.82712 0.83645 0.84151 0.85192 0.87749 Alpha virt. eigenvalues -- 0.88449 0.88806 0.89742 0.90326 0.91370 Alpha virt. eigenvalues -- 0.92141 0.92811 0.93031 0.94469 0.95121 Alpha virt. eigenvalues -- 0.97408 0.98533 0.98814 1.00130 1.01837 Alpha virt. eigenvalues -- 1.02355 1.03897 1.04196 1.08048 1.10301 Alpha virt. eigenvalues -- 1.13498 1.20928 1.27360 1.31457 1.32711 Alpha virt. eigenvalues -- 1.39287 1.40844 1.49356 1.55054 1.57093 Alpha virt. eigenvalues -- 1.59063 1.66304 1.67560 1.70698 1.72956 Alpha virt. eigenvalues -- 1.78231 1.78981 1.82155 1.84113 1.88667 Alpha virt. eigenvalues -- 1.90490 1.93304 1.93658 1.96513 1.96607 Alpha virt. eigenvalues -- 1.97845 1.99577 2.03383 2.04853 2.06813 Alpha virt. eigenvalues -- 2.10208 2.13015 2.16467 2.17862 2.22592 Alpha virt. eigenvalues -- 2.27674 2.29585 2.30500 2.30821 2.33776 Alpha virt. eigenvalues -- 2.36466 2.37180 2.39960 2.41450 2.43904 Alpha virt. eigenvalues -- 2.45854 2.53992 2.56121 2.58152 2.65832 Alpha virt. eigenvalues -- 2.71552 2.78445 2.81368 2.86107 3.01647 Alpha virt. eigenvalues -- 3.84187 4.12681 4.20532 4.27103 4.29451 Alpha virt. eigenvalues -- 4.41919 4.46278 4.56303 4.69402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059440 0.383040 -0.055311 -0.008952 0.000290 0.000001 2 C 0.383040 4.653178 0.383440 -0.027063 0.003191 -0.000093 3 C -0.055311 0.383440 5.012663 0.379250 -0.036030 0.003870 4 C -0.008952 -0.027063 0.379250 5.021009 0.364276 -0.028381 5 C 0.000290 0.003191 -0.036030 0.364276 5.083842 0.372701 6 H 0.000001 -0.000093 0.003870 -0.028381 0.372701 0.576366 7 H -0.000012 0.000064 -0.004129 -0.033427 0.374660 -0.031564 8 H 0.000005 -0.000055 -0.005693 -0.035470 0.375259 -0.030963 9 H -0.002592 -0.007613 -0.040823 0.369424 -0.037251 -0.002748 10 H 0.001765 -0.004862 -0.038406 0.370131 -0.039855 -0.002357 11 C -0.004839 -0.035461 0.338846 -0.046052 -0.004597 0.000048 12 H 0.000002 0.003875 -0.025403 -0.005235 0.001781 -0.000150 13 H 0.002540 -0.006292 -0.034446 -0.005588 -0.000021 -0.000009 14 H -0.000010 -0.005566 -0.028888 0.004882 0.000011 0.000003 15 H 0.006366 -0.039292 0.352347 -0.053429 -0.007119 0.000091 16 C -0.063131 0.363509 -0.063072 0.005115 -0.000121 0.000002 17 H 0.005804 -0.028373 -0.007431 0.000034 -0.000009 0.000000 18 H -0.002717 -0.021900 -0.000640 -0.000106 0.000000 0.000000 19 H -0.007368 -0.024121 0.005200 -0.000120 0.000002 0.000000 20 O -0.059550 0.224256 -0.046349 -0.012672 0.000031 0.000001 21 H 0.009066 -0.023428 -0.005133 0.000043 -0.000079 0.000001 22 C 0.364266 -0.031127 0.004612 0.000071 -0.000002 0.000000 23 H -0.035168 -0.006786 0.000254 -0.000011 0.000000 0.000000 24 H -0.033421 -0.005679 -0.000042 0.000003 0.000000 0.000000 25 H -0.029315 0.004130 -0.000087 0.000001 0.000000 0.000000 26 H 0.365460 -0.034205 -0.003266 -0.000338 -0.000021 0.000000 27 H 0.368247 -0.031146 -0.009418 0.004261 -0.000070 0.000009 7 8 9 10 11 12 1 C -0.000012 0.000005 -0.002592 0.001765 -0.004839 0.000002 2 C 0.000064 -0.000055 -0.007613 -0.004862 -0.035461 0.003875 3 C -0.004129 -0.005693 -0.040823 -0.038406 0.338846 -0.025403 4 C -0.033427 -0.035470 0.369424 0.370131 -0.046052 -0.005235 5 C 0.374660 0.375259 -0.037251 -0.039855 -0.004597 0.001781 6 H -0.031564 -0.030963 -0.002748 -0.002357 0.000048 -0.000150 7 H 0.580145 -0.033659 0.004667 -0.004539 0.000938 0.004841 8 H -0.033659 0.584948 -0.003986 0.005320 -0.000029 0.000127 9 H 0.004667 -0.003986 0.574028 -0.035244 0.005659 -0.000019 10 H -0.004539 0.005320 -0.035244 0.612433 -0.007655 -0.000153 11 C 0.000938 -0.000029 0.005659 -0.007655 5.152749 0.366617 12 H 0.004841 0.000127 -0.000019 -0.000153 0.366617 0.572854 13 H 0.000123 0.000030 0.000025 0.005143 0.373102 -0.031085 14 H -0.000168 -0.000013 -0.000175 0.000057 0.369964 -0.030457 15 H -0.000099 0.006680 -0.000991 0.006415 -0.044009 -0.004326 16 C 0.000000 -0.000011 0.000701 -0.000069 -0.002473 -0.000006 17 H 0.000000 0.000000 -0.000008 0.000003 -0.000551 -0.000085 18 H 0.000000 0.000000 -0.000031 -0.000008 -0.000952 0.000080 19 H 0.000000 0.000000 -0.000011 0.000002 0.000139 0.000001 20 O -0.000008 0.000053 0.019446 0.000370 0.003272 -0.000054 21 H 0.000002 0.000013 -0.000615 0.000019 -0.000059 -0.000006 22 C 0.000000 0.000000 -0.000073 -0.000025 0.000012 0.000001 23 H 0.000000 0.000000 0.000006 0.000002 -0.000010 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 25 H 0.000000 0.000000 -0.000002 0.000003 -0.000003 0.000000 26 H 0.000001 0.000000 0.000147 0.000233 0.001208 0.000002 27 H 0.000005 0.000001 0.002636 0.002116 0.000295 -0.000033 13 14 15 16 17 18 1 C 0.002540 -0.000010 0.006366 -0.063131 0.005804 -0.002717 2 C -0.006292 -0.005566 -0.039292 0.363509 -0.028373 -0.021900 3 C -0.034446 -0.028888 0.352347 -0.063072 -0.007431 -0.000640 4 C -0.005588 0.004882 -0.053429 0.005115 0.000034 -0.000106 5 C -0.000021 0.000011 -0.007119 -0.000121 -0.000009 0.000000 6 H -0.000009 0.000003 0.000091 0.000002 0.000000 0.000000 7 H 0.000123 -0.000168 -0.000099 0.000000 0.000000 0.000000 8 H 0.000030 -0.000013 0.006680 -0.000011 0.000000 0.000000 9 H 0.000025 -0.000175 -0.000991 0.000701 -0.000008 -0.000031 10 H 0.005143 0.000057 0.006415 -0.000069 0.000003 -0.000008 11 C 0.373102 0.369964 -0.044009 -0.002473 -0.000551 -0.000952 12 H -0.031085 -0.030457 -0.004326 -0.000006 -0.000085 0.000080 13 H 0.572268 -0.031625 0.005953 -0.000577 0.000113 0.000323 14 H -0.031625 0.574632 -0.003527 0.003572 0.000754 0.001623 15 H 0.005953 -0.003527 0.676061 -0.010107 0.007077 0.000101 16 C -0.000577 0.003572 -0.010107 5.237083 0.357819 0.348350 17 H 0.000113 0.000754 0.007077 0.357819 0.594640 -0.029760 18 H 0.000323 0.001623 0.000101 0.348350 -0.029760 0.578658 19 H -0.000025 -0.000048 -0.000164 0.362354 -0.031296 -0.026059 20 O 0.000004 0.000019 -0.002058 -0.051275 -0.001488 0.003764 21 H 0.000017 -0.000006 0.007496 -0.005486 0.004620 -0.000112 22 C -0.000117 -0.000013 -0.000163 -0.008086 0.000088 0.000200 23 H 0.000001 0.000000 -0.000006 -0.000598 -0.000044 0.000044 24 H 0.000001 -0.000002 -0.000001 0.003396 -0.000066 0.000347 25 H 0.000007 0.000000 0.000003 0.000076 -0.000001 -0.000018 26 H 0.004154 -0.000023 0.000021 -0.003123 -0.000060 0.001746 27 H 0.000133 0.000007 0.000030 0.006187 -0.000179 -0.000045 19 20 21 22 23 24 1 C -0.007368 -0.059550 0.009066 0.364266 -0.035168 -0.033421 2 C -0.024121 0.224256 -0.023428 -0.031127 -0.006786 -0.005679 3 C 0.005200 -0.046349 -0.005133 0.004612 0.000254 -0.000042 4 C -0.000120 -0.012672 0.000043 0.000071 -0.000011 0.000003 5 C 0.000002 0.000031 -0.000079 -0.000002 0.000000 0.000000 6 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 -0.000008 0.000002 0.000000 0.000000 0.000000 8 H 0.000000 0.000053 0.000013 0.000000 0.000000 0.000000 9 H -0.000011 0.019446 -0.000615 -0.000073 0.000006 0.000000 10 H 0.000002 0.000370 0.000019 -0.000025 0.000002 0.000000 11 C 0.000139 0.003272 -0.000059 0.000012 -0.000010 -0.000007 12 H 0.000001 -0.000054 -0.000006 0.000001 0.000000 0.000000 13 H -0.000025 0.000004 0.000017 -0.000117 0.000001 0.000001 14 H -0.000048 0.000019 -0.000006 -0.000013 0.000000 -0.000002 15 H -0.000164 -0.002058 0.007496 -0.000163 -0.000006 -0.000001 16 C 0.362354 -0.051275 -0.005486 -0.008086 -0.000598 0.003396 17 H -0.031296 -0.001488 0.004620 0.000088 -0.000044 -0.000066 18 H -0.026059 0.003764 -0.000112 0.000200 0.000044 0.000347 19 H 0.554800 0.001628 -0.000478 0.002490 0.001202 0.001404 20 O 0.001628 8.330966 0.224028 -0.004358 0.010335 -0.000089 21 H -0.000478 0.224028 0.408945 0.000077 -0.000542 -0.000041 22 C 0.002490 -0.004358 0.000077 5.074644 0.380065 0.376101 23 H 0.001202 0.010335 -0.000542 0.380065 0.541272 -0.030729 24 H 0.001404 -0.000089 -0.000041 0.376101 -0.030729 0.582529 25 H -0.000029 0.000123 0.000008 0.370865 -0.029691 -0.032564 26 H 0.000229 0.003448 -0.000314 -0.037911 0.004950 -0.004689 27 H -0.000101 -0.001111 -0.000162 -0.037682 -0.003034 0.004908 25 26 27 1 C -0.029315 0.365460 0.368247 2 C 0.004130 -0.034205 -0.031146 3 C -0.000087 -0.003266 -0.009418 4 C 0.000001 -0.000338 0.004261 5 C 0.000000 -0.000021 -0.000070 6 H 0.000000 0.000000 0.000009 7 H 0.000000 0.000001 0.000005 8 H 0.000000 0.000000 0.000001 9 H -0.000002 0.000147 0.002636 10 H 0.000003 0.000233 0.002116 11 C -0.000003 0.001208 0.000295 12 H 0.000000 0.000002 -0.000033 13 H 0.000007 0.004154 0.000133 14 H 0.000000 -0.000023 0.000007 15 H 0.000003 0.000021 0.000030 16 C 0.000076 -0.003123 0.006187 17 H -0.000001 -0.000060 -0.000179 18 H -0.000018 0.001746 -0.000045 19 H -0.000029 0.000229 -0.000101 20 O 0.000123 0.003448 -0.001111 21 H 0.000008 -0.000314 -0.000162 22 C 0.370865 -0.037911 -0.037682 23 H -0.029691 0.004950 -0.003034 24 H -0.032564 -0.004689 0.004908 25 H 0.585546 -0.002138 -0.003986 26 H -0.002138 0.609600 -0.034951 27 H -0.003986 -0.034951 0.586025 Mulliken charges: 1 1 C -0.263904 2 C 0.314378 3 C -0.075915 4 C -0.261658 5 C -0.450869 6 H 0.143174 7 H 0.142159 8 H 0.137445 9 H 0.155445 10 H 0.129163 11 C -0.466154 12 H 0.146832 13 H 0.145846 14 H 0.144998 15 H 0.096649 16 C -0.480030 17 H 0.128400 18 H 0.147108 19 H 0.160371 20 O -0.642732 21 H 0.382126 22 C -0.453934 23 H 0.168485 24 H 0.138640 25 H 0.137074 26 H 0.129842 27 H 0.147060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012997 2 C 0.314378 3 C 0.020735 4 C 0.022951 5 C -0.028090 11 C -0.028478 16 C -0.044151 20 O -0.260606 22 C -0.009735 Electronic spatial extent (au): = 1550.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5328 Y= 1.2002 Z= 0.2957 Tot= 1.3460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1734 YY= -61.2639 ZZ= -56.2944 XY= -1.4473 XZ= 0.9996 YZ= 1.3506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5962 YY= -1.6867 ZZ= 3.2828 XY= -1.4473 XZ= 0.9996 YZ= 1.3506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3365 YYY= -3.2677 ZZZ= 17.2865 XYY= 0.2609 XXY= 0.3614 XXZ= 0.4080 XZZ= -0.5882 YZZ= -1.6944 YYZ= -0.5280 XYZ= -1.3324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1353.2217 YYYY= -456.4076 ZZZZ= -291.6786 XXXY= 1.0997 XXXZ= -10.8916 YYYX= -1.3297 YYYZ= -2.3617 ZZZX= -2.8241 ZZZY= -7.9186 XXYY= -296.1900 XXZZ= -278.0071 YYZZ= -132.4039 XXYZ= -0.2916 YYXZ= 1.8330 ZZXY= 0.3125 N-N= 5.123899911711D+02 E-N=-1.931350485480D+03 KE= 3.870953927378D+02 B after Tr= -0.010025 0.002966 0.009137 Rot= 0.999999 -0.000430 0.000655 0.000945 Ang= -0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,3,B10,2,A9,1,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 C,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 H,16,B18,2,A17,1,D16,0 O,2,B19,1,A18,3,D17,0 H,20,B20,2,A19,1,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.54192642 B2=1.56500849 B3=1.5451781 B4=1.53388918 B5=1.09609666 B6=1.09617947 B7=1.09747619 B8=1.0952093 B9=1.09863757 B10=1.53859821 B11=1.09521281 B12=1.09647568 B13=1.09453274 B14=1.10460841 B15=1.53885113 B16=1.09854726 B17=1.09487926 B18=1.09340022 B19=1.44281678 B20=0.97099657 B21=1.53384639 B22=1.09371473 B23=1.09564523 B24=1.09599102 B25=1.09705527 B26=1.09562194 A1=112.49517377 A2=112.58132122 A3=113.85996919 A4=110.86227198 A5=112.33336115 A6=111.09103218 A7=108.37765253 A8=109.5704358 A9=113.91318486 A10=110.59831772 A11=111.43788363 A12=112.34192185 A13=104.52942048 A14=111.71598213 A15=110.6379036 A16=112.42222559 A17=110.0338521 A18=104.85272826 A19=107.2644696 A20=115.05736352 A21=110.69419444 A22=112.14228152 A23=110.24364373 A24=108.72077537 A25=107.84908628 D1=-59.10104735 D2=-157.31955432 D3=178.74992229 D4=-61.22597459 D5=59.25612418 D6=-35.82333585 D7=80.25380537 D8=68.98445184 D9=177.31366088 D10=-63.55202054 D11=57.71207598 D12=-174.65670369 D13=125.29683764 D14=-174.53096336 D15=-54.23237239 D16=66.39057052 D17=-117.59643388 D18=-176.9563102 D19=177.80323586 D20=-54.45848909 D21=66.37155774 D22=-174.12587777 D23=-58.95610006 D24=56.41255757 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C8H18O1\BESSELMAN\23-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H18O (3R,4R)-3,4- dimethyl-3-hexanol\\0,1\C,-0.0062314643,0.007508204,0.0029702015\C,0.0 152657467,0.0155217373,1.5447259317\C,1.4692205188,0.0415041529,2.1231 652304\C,2.3107257466,-1.1717894039,1.6677938822\C,3.4906483022,-1.491 3599581,2.5943322996\H,4.0392088544,-2.3710905008,2.238546719\H,4.2070 84343,-0.6640665723,2.6568980888\H,3.145324721,-1.7071548952,3.6134682 853\H,1.6537205355,-2.0462672803,1.6119726604\H,2.6897807838,-0.996191 5956,0.6516801147\C,2.2142270725,1.3652753348,1.8784622755\H,3.2048087 457,1.3418737241,2.345036391\H,2.3644233924,1.5486412909,0.8079124546\ H,1.6820359975,2.2256156412,2.2963009157\H,1.3347279886,-0.0547868637, 3.2153188544\C,-0.8212131116,1.1720800466,2.1198248882\H,-0.7157234077 ,1.2203564928,3.2122292999\H,-0.5226048814,2.1447617555,1.7154933389\H ,-1.8794718236,1.0184983826,1.891734551\O,-0.6058365274,-1.2285512625, 1.9297384062\H,-0.6548135371,-1.2382071467,2.8994509186\C,-1.402597995 ,-0.0710831026,-0.6268461766\H,-1.9533151634,-0.933019817,-0.239563829 6\H,-1.9957971657,0.8287334801,-0.4296576121\H,-1.322507765,-0.1769617 443,-1.7147669358\H,0.5104103017,0.904228849,-0.3610402818\H,0.5796951 378,-0.8537600188,-0.3365802241\\Version=EM64L-G09RevD.01\State=1-A\HF =-390.9183756\RMSD=3.909e-09\RMSF=7.910e-06\Dipole=0.1524013,0.3592794 ,0.3579344\Quadrupole=-1.1444052,-0.9684896,2.1128948,-0.9377464,-1.49 3097,-0.8501929\PG=C01 [X(C8H18O1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 16 minutes 29.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:46:05 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-13362/385197/Gau-16561.chk" ------------------------------------- C8H18O (3R,4R)-3,4-dimethyl-3-hexanol ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0040323911,0.0101896474,0.0021126893 C,0,0.0174648199,0.0182031807,1.5438684195 C,0,1.471419592,0.0441855962,2.1223077181 C,0,2.3129248197,-1.1691079605,1.6669363699 C,0,3.4928473754,-1.4886785147,2.5934747873 H,0,4.0414079275,-2.3684090574,2.2376892067 H,0,4.2092834161,-0.661385129,2.6560405766 H,0,3.1475237941,-1.7044734518,3.612610773 H,0,1.6559196087,-2.043585837,1.6111151481 H,0,2.6919798569,-0.9935101522,0.6508226024 C,0,2.2164261456,1.3679567782,1.8776047632 H,0,3.2070078188,1.3445551675,2.3441788787 H,0,2.3666224655,1.5513227343,0.8070549424 H,0,1.6842350706,2.2282970846,2.2954434034 H,0,1.3369270617,-0.0521054203,3.2144613421 C,0,-0.8190140385,1.1747614899,2.1189673759 H,0,-0.7135243346,1.2230379361,3.2113717877 H,0,-0.5204058082,2.1474431989,1.7146358266 H,0,-1.8772727505,1.0211798259,1.8908770387 O,0,-0.6036374543,-1.2258698192,1.928880894 H,0,-0.652614464,-1.2355257034,2.8985934064 C,0,-1.4003989219,-0.0684016593,-0.6277036888 H,0,-1.9511160903,-0.9303383737,-0.2404213419 H,0,-1.9935980926,0.8314149234,-0.4305151244 H,0,-1.3203086919,-0.174280301,-1.7156244481 H,0,0.5126093748,0.9069102924,-0.361897794 H,0,0.5818942109,-0.8510785755,-0.3374377363 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.5338 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.565 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5389 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.4428 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5452 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5386 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5339 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0986 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0965 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0985 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0934 calculate D2E/DX2 analytically ! ! R23 R(20,21) 0.971 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.0937 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.0956 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.096 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 115.0574 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.7208 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 107.8491 calculate D2E/DX2 analytically ! ! A4 A(22,1,26) 109.5338 calculate D2E/DX2 analytically ! ! A5 A(22,1,27) 108.6219 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.7302 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4952 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 111.716 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 104.8527 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 110.7563 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 108.3981 calculate D2E/DX2 analytically ! ! A12 A(16,2,20) 108.3199 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5813 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 113.9132 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 104.5294 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 111.4079 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 106.8126 calculate D2E/DX2 analytically ! ! A18 A(11,3,15) 106.9302 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.86 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.3777 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.5704 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.0197 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.0606 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.7057 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.8623 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 112.3334 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.091 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.2873 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.5226 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.5203 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.5983 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 111.4379 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.3419 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.1946 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 107.094 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 107.9314 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 110.6379 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 112.4222 calculate D2E/DX2 analytically ! ! A39 A(2,16,19) 110.0339 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 107.5776 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 107.8516 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 108.1626 calculate D2E/DX2 analytically ! ! A43 A(2,20,21) 107.2645 calculate D2E/DX2 analytically ! ! A44 A(1,22,23) 110.6942 calculate D2E/DX2 analytically ! ! A45 A(1,22,24) 112.1423 calculate D2E/DX2 analytically ! ! A46 A(1,22,25) 110.2436 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 108.1121 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 108.1891 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.3107 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 177.8032 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,16) -56.8999 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,20) 60.2068 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -58.9561 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,16) 66.3407 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,20) -176.5525 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) 56.4126 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,16) -178.2906 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,20) -61.1839 calculate D2E/DX2 analytically ! ! D10 D(2,1,22,23) -54.4585 calculate D2E/DX2 analytically ! ! D11 D(2,1,22,24) 66.3716 calculate D2E/DX2 analytically ! ! D12 D(2,1,22,25) -174.1259 calculate D2E/DX2 analytically ! ! D13 D(26,1,22,23) -177.2654 calculate D2E/DX2 analytically ! ! D14 D(26,1,22,24) -56.4353 calculate D2E/DX2 analytically ! ! D15 D(26,1,22,25) 63.0672 calculate D2E/DX2 analytically ! ! D16 D(27,1,22,23) 66.5114 calculate D2E/DX2 analytically ! ! D17 D(27,1,22,24) -172.6585 calculate D2E/DX2 analytically ! ! D18 D(27,1,22,25) -53.156 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -59.101 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) 68.9845 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -174.6567 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) 175.0804 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,11) -56.8341 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 59.5247 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 56.375 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,11) -175.5395 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,15) -59.1807 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) -174.531 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,18) -54.2324 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,19) 66.3906 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,17) -48.2774 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,18) 72.0212 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,19) -167.3558 calculate D2E/DX2 analytically ! ! D34 D(20,2,16,17) 70.4754 calculate D2E/DX2 analytically ! ! D35 D(20,2,16,18) -169.226 calculate D2E/DX2 analytically ! ! D36 D(20,2,16,19) -48.6031 calculate D2E/DX2 analytically ! ! D37 D(1,2,20,21) -176.9563 calculate D2E/DX2 analytically ! ! D38 D(3,2,20,21) 62.6882 calculate D2E/DX2 analytically ! ! D39 D(16,2,20,21) -57.5473 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -157.3196 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) -35.8233 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,10) 80.2538 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,5) 73.291 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,9) -165.2128 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,10) -49.1357 calculate D2E/DX2 analytically ! ! D46 D(15,3,4,5) -43.1461 calculate D2E/DX2 analytically ! ! D47 D(15,3,4,9) 78.3501 calculate D2E/DX2 analytically ! ! D48 D(15,3,4,10) -165.5728 calculate D2E/DX2 analytically ! ! D49 D(2,3,11,12) 177.3137 calculate D2E/DX2 analytically ! ! D50 D(2,3,11,13) -63.552 calculate D2E/DX2 analytically ! ! D51 D(2,3,11,14) 57.7121 calculate D2E/DX2 analytically ! ! D52 D(4,3,11,12) -54.0025 calculate D2E/DX2 analytically ! ! D53 D(4,3,11,13) 65.1318 calculate D2E/DX2 analytically ! ! D54 D(4,3,11,14) -173.6041 calculate D2E/DX2 analytically ! ! D55 D(15,3,11,12) 62.3628 calculate D2E/DX2 analytically ! ! D56 D(15,3,11,13) -178.5029 calculate D2E/DX2 analytically ! ! D57 D(15,3,11,14) -57.2388 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) 178.7499 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,7) -61.226 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,8) 59.2561 calculate D2E/DX2 analytically ! ! D61 D(9,4,5,6) 57.6109 calculate D2E/DX2 analytically ! ! D62 D(9,4,5,7) 177.635 calculate D2E/DX2 analytically ! ! D63 D(9,4,5,8) -61.8829 calculate D2E/DX2 analytically ! ! D64 D(10,4,5,6) -58.5437 calculate D2E/DX2 analytically ! ! D65 D(10,4,5,7) 61.4804 calculate D2E/DX2 analytically ! ! D66 D(10,4,5,8) -178.0375 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 -0.004032 0.010190 0.002113 2 6 0 0.017465 0.018203 1.543868 3 6 0 1.471420 0.044186 2.122308 4 6 0 2.312925 -1.169108 1.666936 5 6 0 3.492847 -1.488679 2.593475 6 1 0 4.041408 -2.368409 2.237689 7 1 0 4.209283 -0.661385 2.656041 8 1 0 3.147524 -1.704473 3.612611 9 1 0 1.655920 -2.043586 1.611115 10 1 0 2.691980 -0.993510 0.650823 11 6 0 2.216426 1.367957 1.877605 12 1 0 3.207008 1.344555 2.344179 13 1 0 2.366622 1.551323 0.807055 14 1 0 1.684235 2.228297 2.295443 15 1 0 1.336927 -0.052105 3.214461 16 6 0 -0.819014 1.174761 2.118967 17 1 0 -0.713524 1.223038 3.211372 18 1 0 -0.520406 2.147443 1.714636 19 1 0 -1.877273 1.021180 1.890877 20 8 0 -0.603637 -1.225870 1.928881 21 1 0 -0.652614 -1.235526 2.898593 22 6 0 -1.400399 -0.068402 -0.627704 23 1 0 -1.951116 -0.930338 -0.240421 24 1 0 -1.993598 0.831415 -0.430515 25 1 0 -1.320309 -0.174280 -1.715624 26 1 0 0.512609 0.906910 -0.361898 27 1 0 0.581894 -0.851079 -0.337438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541926 0.000000 3 C 2.583281 1.565008 0.000000 4 C 3.087179 2.587275 1.545178 0.000000 5 C 4.603252 3.930731 2.580279 1.533889 0.000000 6 H 5.198184 4.729632 3.526863 2.179848 1.096097 7 H 5.024577 4.389773 2.877255 2.198246 1.096179 8 H 5.089997 4.128508 2.843965 2.183763 1.097476 9 H 3.092301 2.634394 2.157347 1.095209 2.155750 10 H 2.949020 2.995684 2.175281 1.098638 2.158814 11 C 3.208027 2.601662 1.538598 2.547625 3.209686 12 H 4.192444 3.545827 2.180012 2.752552 2.858508 13 H 2.939903 2.900326 2.191516 2.853598 3.701525 14 H 3.609656 2.868362 2.201274 3.511785 4.144371 15 H 3.481557 2.129978 1.104608 2.143618 2.664087 16 C 2.549803 1.538851 2.554271 3.937905 5.090306 17 H 3.503387 2.183241 2.711039 4.155362 5.042694 18 H 2.786975 2.202755 2.925279 4.362287 5.486341 19 H 2.845797 2.171729 3.495972 4.733420 5.969189 20 O 2.366391 1.442817 2.440557 2.928852 4.158358 21 H 3.219016 1.963701 2.598423 3.211824 4.164377 22 C 1.533846 2.594911 3.977761 4.501744 6.028021 23 H 2.175902 2.821122 4.271526 4.677293 6.162747 24 H 2.195438 2.933237 4.375269 5.191101 6.680452 25 H 2.171919 3.528595 4.750915 5.062784 6.592606 26 H 1.097055 2.160304 2.799087 3.415722 4.832690 27 H 1.095622 2.147916 2.764616 2.667419 4.179764 6 7 8 9 10 6 H 0.000000 7 H 1.765540 0.000000 8 H 1.769251 1.769292 0.000000 9 H 2.487702 3.085776 2.519100 0.000000 10 H 2.495886 2.536418 3.079802 1.760182 0.000000 11 C 4.173805 2.948842 3.649249 3.467536 2.703271 12 H 3.807055 2.263981 3.302883 3.797730 2.932449 13 H 4.496212 3.422020 4.368199 3.751663 2.570300 14 H 5.166169 3.854369 4.398048 4.326441 3.755046 15 H 3.692366 2.988894 2.483365 2.576523 3.048714 16 C 6.015967 5.379931 5.123903 4.091573 4.379946 17 H 6.037875 5.300328 4.861996 4.341188 4.802807 18 H 6.440237 5.580835 5.647413 4.723540 4.617002 19 H 6.829376 6.361027 5.970103 4.685563 5.145365 20 O 4.793454 4.900164 4.139471 2.423888 3.542389 21 H 4.873814 4.901685 3.894969 2.764035 4.036998 22 C 6.566108 6.527108 6.429666 4.272557 4.386117 23 H 6.642245 6.812661 6.437489 4.204547 4.728282 24 H 7.333450 7.087384 7.014894 5.074728 5.143373 25 H 7.013622 7.065771 7.119909 4.839363 4.729658 26 H 5.471562 5.023236 5.436802 3.728990 3.063798 27 H 4.571849 4.706894 4.786817 2.524374 2.334396 11 12 13 14 15 11 C 0.000000 12 H 1.095213 0.000000 13 H 1.096476 1.764015 0.000000 14 H 1.094533 1.761310 1.771792 0.000000 15 H 2.139458 2.491035 3.070319 2.483033 0.000000 16 C 3.051144 4.035889 3.465717 2.721642 2.711714 17 H 3.222506 4.017134 3.921201 2.756578 2.414612 18 H 2.850335 3.864527 3.084476 2.281297 3.246102 19 H 4.108382 5.114681 4.412071 3.782214 3.637980 20 O 3.831883 4.615255 4.218262 4.159327 2.606958 21 H 4.006486 4.675562 4.610515 4.221697 2.336350 22 C 4.628296 5.661866 4.344248 4.830588 4.717568 23 H 5.209281 6.201737 5.089078 5.442735 4.849612 24 H 4.831107 5.916802 4.589267 4.786292 5.015861 25 H 5.272408 6.267811 4.789058 5.557727 5.601926 26 H 2.851478 3.843718 2.284531 3.190648 3.793357 27 H 3.535849 4.347769 3.204161 4.198782 3.718120 16 17 18 19 20 16 C 0.000000 17 H 1.098547 0.000000 18 H 1.094879 1.769757 0.000000 19 H 1.093400 1.771656 1.772179 0.000000 20 O 2.417757 2.766588 3.381134 2.583181 0.000000 21 H 2.538698 2.479128 3.586602 2.758260 0.970997 22 C 3.070450 4.108298 3.342291 2.785291 2.917308 23 H 3.358544 4.252474 3.916876 2.890728 2.570780 24 H 2.827967 3.880116 2.916144 2.332039 3.425078 25 H 4.095767 5.157129 4.218641 3.840076 3.860295 26 H 2.828367 3.790989 2.630216 3.286273 3.323014 27 H 3.478577 4.309770 3.796999 3.810281 2.584986 21 22 23 24 25 21 H 0.000000 22 C 3.788949 0.000000 23 H 3.410668 1.093715 0.000000 24 H 4.141672 1.095645 1.772488 0.000000 25 H 4.781534 1.095991 1.773631 1.765290 0.000000 26 H 4.071680 2.163674 3.075741 2.508283 2.522130 27 H 3.484782 2.150889 2.536106 3.077760 2.444551 26 27 26 H 0.000000 27 H 1.759524 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308383 -0.438441 -0.925691 2 6 0 -0.651180 0.138714 0.344157 3 6 0 0.872043 0.438706 0.146548 4 6 0 1.678654 -0.819638 -0.245273 5 6 0 3.174628 -0.723831 0.079840 6 1 0 3.694269 -1.648320 -0.197145 7 1 0 3.665173 0.098146 -0.454321 8 1 0 3.335951 -0.563043 1.153421 9 1 0 1.253292 -1.680383 0.281670 10 1 0 1.556756 -1.015184 -1.319474 11 6 0 1.158170 1.609515 -0.809811 12 1 0 2.234486 1.802478 -0.871455 13 1 0 0.809262 1.391266 -1.826123 14 1 0 0.682779 2.539597 -0.482775 15 1 0 1.225904 0.746447 1.146666 16 6 0 -1.391969 1.388767 0.850772 17 1 0 -0.855093 1.841137 1.695716 18 1 0 -1.495404 2.155531 0.076088 19 1 0 -2.392854 1.116556 1.196682 20 8 0 -0.785684 -0.901011 1.335419 21 1 0 -0.424686 -0.554330 2.167482 22 6 0 -2.791058 -0.803759 -0.781111 23 1 0 -2.940926 -1.484822 0.061447 24 1 0 -3.420210 0.078951 -0.621646 25 1 0 -3.149748 -1.299983 -1.690122 26 1 0 -1.186218 0.282039 -1.743930 27 1 0 -0.752692 -1.338193 -1.212116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2979151 0.9817145 0.9141246 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.3899911711 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385197/Gau-16561.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) = -390.918375626 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 171 NOA= 37 NOB= 37 NVA= 134 NVB= 134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.90D-15 1.19D-09 XBig12= 5.36D+01 1.54D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.90D-15 1.19D-09 XBig12= 2.96D+00 1.71D-01. 81 vectors produced by pass 2 Test12= 5.90D-15 1.19D-09 XBig12= 1.77D-02 1.49D-02. 81 vectors produced by pass 3 Test12= 5.90D-15 1.19D-09 XBig12= 2.60D-05 4.29D-04. 81 vectors produced by pass 4 Test12= 5.90D-15 1.19D-09 XBig12= 1.82D-08 1.30D-05. 26 vectors produced by pass 5 Test12= 5.90D-15 1.19D-09 XBig12= 1.00D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 5.90D-15 1.19D-09 XBig12= 4.35D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 434 with 84 vectors. Isotropic polarizability for W= 0.000000 88.48 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13549 -10.23464 -10.18431 -10.17337 -10.17259 Alpha occ. eigenvalues -- -10.17195 -10.17083 -10.17026 -10.16413 -1.00931 Alpha occ. eigenvalues -- -0.80710 -0.76506 -0.72552 -0.70167 -0.65398 Alpha occ. eigenvalues -- -0.62089 -0.58092 -0.54517 -0.48214 -0.46027 Alpha occ. eigenvalues -- -0.44691 -0.43819 -0.42084 -0.40963 -0.39843 Alpha occ. eigenvalues -- -0.39030 -0.37945 -0.37352 -0.36519 -0.35236 Alpha occ. eigenvalues -- -0.34412 -0.33711 -0.32699 -0.31518 -0.31251 Alpha occ. eigenvalues -- -0.29448 -0.25674 Alpha virt. eigenvalues -- 0.06753 0.09870 0.11083 0.12292 0.13219 Alpha virt. eigenvalues -- 0.13475 0.14600 0.15265 0.16139 0.16918 Alpha virt. eigenvalues -- 0.17522 0.18243 0.18485 0.18964 0.20469 Alpha virt. eigenvalues -- 0.21961 0.22817 0.23307 0.23687 0.23983 Alpha virt. eigenvalues -- 0.24551 0.26719 0.27666 0.28938 0.29521 Alpha virt. eigenvalues -- 0.31167 0.49744 0.51373 0.52446 0.53163 Alpha virt. eigenvalues -- 0.54171 0.55332 0.57695 0.58764 0.60154 Alpha virt. eigenvalues -- 0.60961 0.63389 0.65908 0.66797 0.66955 Alpha virt. eigenvalues -- 0.71557 0.72624 0.76285 0.79158 0.79287 Alpha virt. eigenvalues -- 0.82712 0.83645 0.84151 0.85192 0.87749 Alpha virt. eigenvalues -- 0.88449 0.88806 0.89742 0.90326 0.91370 Alpha virt. eigenvalues -- 0.92141 0.92811 0.93031 0.94469 0.95121 Alpha virt. eigenvalues -- 0.97408 0.98533 0.98814 1.00130 1.01837 Alpha virt. eigenvalues -- 1.02355 1.03897 1.04196 1.08048 1.10301 Alpha virt. eigenvalues -- 1.13498 1.20928 1.27360 1.31457 1.32711 Alpha virt. eigenvalues -- 1.39287 1.40844 1.49356 1.55054 1.57093 Alpha virt. eigenvalues -- 1.59063 1.66304 1.67560 1.70698 1.72956 Alpha virt. eigenvalues -- 1.78231 1.78981 1.82155 1.84113 1.88667 Alpha virt. eigenvalues -- 1.90490 1.93304 1.93658 1.96513 1.96607 Alpha virt. eigenvalues -- 1.97845 1.99577 2.03383 2.04853 2.06813 Alpha virt. eigenvalues -- 2.10208 2.13015 2.16467 2.17862 2.22592 Alpha virt. eigenvalues -- 2.27674 2.29585 2.30500 2.30821 2.33776 Alpha virt. eigenvalues -- 2.36466 2.37180 2.39960 2.41450 2.43904 Alpha virt. eigenvalues -- 2.45854 2.53992 2.56121 2.58152 2.65832 Alpha virt. eigenvalues -- 2.71552 2.78445 2.81368 2.86107 3.01647 Alpha virt. eigenvalues -- 3.84187 4.12681 4.20532 4.27103 4.29451 Alpha virt. eigenvalues -- 4.41919 4.46278 4.56303 4.69402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059440 0.383040 -0.055311 -0.008952 0.000290 0.000001 2 C 0.383040 4.653178 0.383440 -0.027063 0.003191 -0.000093 3 C -0.055311 0.383440 5.012663 0.379250 -0.036030 0.003870 4 C -0.008952 -0.027063 0.379250 5.021009 0.364276 -0.028381 5 C 0.000290 0.003191 -0.036030 0.364276 5.083842 0.372701 6 H 0.000001 -0.000093 0.003870 -0.028381 0.372701 0.576366 7 H -0.000012 0.000064 -0.004129 -0.033427 0.374660 -0.031564 8 H 0.000005 -0.000055 -0.005693 -0.035470 0.375259 -0.030963 9 H -0.002592 -0.007613 -0.040823 0.369424 -0.037251 -0.002748 10 H 0.001765 -0.004862 -0.038406 0.370131 -0.039855 -0.002357 11 C -0.004839 -0.035461 0.338846 -0.046052 -0.004597 0.000048 12 H 0.000002 0.003875 -0.025403 -0.005235 0.001781 -0.000150 13 H 0.002540 -0.006292 -0.034446 -0.005588 -0.000021 -0.000009 14 H -0.000010 -0.005566 -0.028888 0.004882 0.000011 0.000003 15 H 0.006366 -0.039292 0.352347 -0.053429 -0.007119 0.000091 16 C -0.063131 0.363509 -0.063072 0.005115 -0.000121 0.000002 17 H 0.005804 -0.028373 -0.007431 0.000034 -0.000009 0.000000 18 H -0.002717 -0.021900 -0.000640 -0.000106 0.000000 0.000000 19 H -0.007368 -0.024121 0.005200 -0.000120 0.000002 0.000000 20 O -0.059550 0.224256 -0.046349 -0.012672 0.000031 0.000001 21 H 0.009066 -0.023428 -0.005133 0.000043 -0.000079 0.000001 22 C 0.364266 -0.031127 0.004612 0.000071 -0.000002 0.000000 23 H -0.035168 -0.006786 0.000254 -0.000011 0.000000 0.000000 24 H -0.033421 -0.005679 -0.000042 0.000003 0.000000 0.000000 25 H -0.029315 0.004130 -0.000087 0.000001 0.000000 0.000000 26 H 0.365460 -0.034205 -0.003266 -0.000338 -0.000021 0.000000 27 H 0.368247 -0.031146 -0.009418 0.004261 -0.000070 0.000009 7 8 9 10 11 12 1 C -0.000012 0.000005 -0.002592 0.001765 -0.004839 0.000002 2 C 0.000064 -0.000055 -0.007613 -0.004862 -0.035461 0.003875 3 C -0.004129 -0.005693 -0.040823 -0.038406 0.338846 -0.025403 4 C -0.033427 -0.035470 0.369424 0.370131 -0.046052 -0.005235 5 C 0.374660 0.375259 -0.037251 -0.039855 -0.004597 0.001781 6 H -0.031564 -0.030963 -0.002748 -0.002357 0.000048 -0.000150 7 H 0.580145 -0.033659 0.004667 -0.004539 0.000938 0.004841 8 H -0.033659 0.584948 -0.003986 0.005320 -0.000029 0.000127 9 H 0.004667 -0.003986 0.574028 -0.035244 0.005659 -0.000019 10 H -0.004539 0.005320 -0.035244 0.612433 -0.007655 -0.000153 11 C 0.000938 -0.000029 0.005659 -0.007655 5.152749 0.366617 12 H 0.004841 0.000127 -0.000019 -0.000153 0.366617 0.572854 13 H 0.000123 0.000030 0.000025 0.005143 0.373102 -0.031085 14 H -0.000168 -0.000013 -0.000175 0.000057 0.369964 -0.030457 15 H -0.000099 0.006680 -0.000991 0.006415 -0.044009 -0.004326 16 C 0.000000 -0.000011 0.000701 -0.000069 -0.002473 -0.000006 17 H 0.000000 0.000000 -0.000008 0.000003 -0.000551 -0.000085 18 H 0.000000 0.000000 -0.000031 -0.000008 -0.000952 0.000080 19 H 0.000000 0.000000 -0.000011 0.000002 0.000139 0.000001 20 O -0.000008 0.000053 0.019446 0.000370 0.003272 -0.000054 21 H 0.000002 0.000013 -0.000615 0.000019 -0.000059 -0.000006 22 C 0.000000 0.000000 -0.000073 -0.000025 0.000012 0.000001 23 H 0.000000 0.000000 0.000006 0.000002 -0.000010 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 25 H 0.000000 0.000000 -0.000002 0.000003 -0.000003 0.000000 26 H 0.000001 0.000000 0.000147 0.000233 0.001208 0.000002 27 H 0.000005 0.000001 0.002636 0.002116 0.000295 -0.000033 13 14 15 16 17 18 1 C 0.002540 -0.000010 0.006366 -0.063131 0.005804 -0.002717 2 C -0.006292 -0.005566 -0.039292 0.363509 -0.028373 -0.021900 3 C -0.034446 -0.028888 0.352347 -0.063072 -0.007431 -0.000640 4 C -0.005588 0.004882 -0.053429 0.005115 0.000034 -0.000106 5 C -0.000021 0.000011 -0.007119 -0.000121 -0.000009 0.000000 6 H -0.000009 0.000003 0.000091 0.000002 0.000000 0.000000 7 H 0.000123 -0.000168 -0.000099 0.000000 0.000000 0.000000 8 H 0.000030 -0.000013 0.006680 -0.000011 0.000000 0.000000 9 H 0.000025 -0.000175 -0.000991 0.000701 -0.000008 -0.000031 10 H 0.005143 0.000057 0.006415 -0.000069 0.000003 -0.000008 11 C 0.373102 0.369964 -0.044009 -0.002473 -0.000551 -0.000952 12 H -0.031085 -0.030457 -0.004326 -0.000006 -0.000085 0.000080 13 H 0.572268 -0.031625 0.005953 -0.000577 0.000113 0.000323 14 H -0.031625 0.574632 -0.003527 0.003572 0.000754 0.001623 15 H 0.005953 -0.003527 0.676061 -0.010107 0.007077 0.000101 16 C -0.000577 0.003572 -0.010107 5.237083 0.357819 0.348350 17 H 0.000113 0.000754 0.007077 0.357819 0.594640 -0.029760 18 H 0.000323 0.001623 0.000101 0.348350 -0.029760 0.578658 19 H -0.000025 -0.000048 -0.000164 0.362354 -0.031296 -0.026059 20 O 0.000004 0.000019 -0.002058 -0.051275 -0.001488 0.003764 21 H 0.000017 -0.000006 0.007496 -0.005486 0.004620 -0.000112 22 C -0.000117 -0.000013 -0.000163 -0.008086 0.000088 0.000200 23 H 0.000001 0.000000 -0.000006 -0.000598 -0.000044 0.000044 24 H 0.000001 -0.000002 -0.000001 0.003396 -0.000066 0.000347 25 H 0.000007 0.000000 0.000003 0.000076 -0.000001 -0.000018 26 H 0.004154 -0.000023 0.000021 -0.003123 -0.000060 0.001746 27 H 0.000133 0.000007 0.000030 0.006187 -0.000179 -0.000045 19 20 21 22 23 24 1 C -0.007368 -0.059550 0.009066 0.364266 -0.035168 -0.033421 2 C -0.024121 0.224256 -0.023428 -0.031127 -0.006786 -0.005679 3 C 0.005200 -0.046349 -0.005133 0.004612 0.000254 -0.000042 4 C -0.000120 -0.012672 0.000043 0.000071 -0.000011 0.000003 5 C 0.000002 0.000031 -0.000079 -0.000002 0.000000 0.000000 6 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 -0.000008 0.000002 0.000000 0.000000 0.000000 8 H 0.000000 0.000053 0.000013 0.000000 0.000000 0.000000 9 H -0.000011 0.019446 -0.000615 -0.000073 0.000006 0.000000 10 H 0.000002 0.000370 0.000019 -0.000025 0.000002 0.000000 11 C 0.000139 0.003272 -0.000059 0.000012 -0.000010 -0.000007 12 H 0.000001 -0.000054 -0.000006 0.000001 0.000000 0.000000 13 H -0.000025 0.000004 0.000017 -0.000117 0.000001 0.000001 14 H -0.000048 0.000019 -0.000006 -0.000013 0.000000 -0.000002 15 H -0.000164 -0.002058 0.007496 -0.000163 -0.000006 -0.000001 16 C 0.362354 -0.051275 -0.005486 -0.008086 -0.000598 0.003396 17 H -0.031296 -0.001488 0.004620 0.000088 -0.000044 -0.000066 18 H -0.026059 0.003764 -0.000112 0.000200 0.000044 0.000347 19 H 0.554800 0.001628 -0.000478 0.002490 0.001202 0.001404 20 O 0.001628 8.330966 0.224028 -0.004358 0.010335 -0.000089 21 H -0.000478 0.224028 0.408945 0.000077 -0.000542 -0.000041 22 C 0.002490 -0.004358 0.000077 5.074643 0.380065 0.376101 23 H 0.001202 0.010335 -0.000542 0.380065 0.541273 -0.030729 24 H 0.001404 -0.000089 -0.000041 0.376101 -0.030729 0.582529 25 H -0.000029 0.000123 0.000008 0.370865 -0.029691 -0.032564 26 H 0.000229 0.003448 -0.000314 -0.037911 0.004950 -0.004689 27 H -0.000101 -0.001111 -0.000162 -0.037682 -0.003034 0.004908 25 26 27 1 C -0.029315 0.365460 0.368247 2 C 0.004130 -0.034205 -0.031146 3 C -0.000087 -0.003266 -0.009418 4 C 0.000001 -0.000338 0.004261 5 C 0.000000 -0.000021 -0.000070 6 H 0.000000 0.000000 0.000009 7 H 0.000000 0.000001 0.000005 8 H 0.000000 0.000000 0.000001 9 H -0.000002 0.000147 0.002636 10 H 0.000003 0.000233 0.002116 11 C -0.000003 0.001208 0.000295 12 H 0.000000 0.000002 -0.000033 13 H 0.000007 0.004154 0.000133 14 H 0.000000 -0.000023 0.000007 15 H 0.000003 0.000021 0.000030 16 C 0.000076 -0.003123 0.006187 17 H -0.000001 -0.000060 -0.000179 18 H -0.000018 0.001746 -0.000045 19 H -0.000029 0.000229 -0.000101 20 O 0.000123 0.003448 -0.001111 21 H 0.000008 -0.000314 -0.000162 22 C 0.370865 -0.037911 -0.037682 23 H -0.029691 0.004950 -0.003034 24 H -0.032564 -0.004689 0.004908 25 H 0.585546 -0.002138 -0.003986 26 H -0.002138 0.609601 -0.034951 27 H -0.003986 -0.034951 0.586025 Mulliken charges: 1 1 C -0.263904 2 C 0.314378 3 C -0.075914 4 C -0.261658 5 C -0.450869 6 H 0.143174 7 H 0.142159 8 H 0.137445 9 H 0.155445 10 H 0.129163 11 C -0.466154 12 H 0.146832 13 H 0.145846 14 H 0.144998 15 H 0.096649 16 C -0.480030 17 H 0.128399 18 H 0.147108 19 H 0.160371 20 O -0.642733 21 H 0.382126 22 C -0.453933 23 H 0.168485 24 H 0.138640 25 H 0.137074 26 H 0.129842 27 H 0.147060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012997 2 C 0.314378 3 C 0.020735 4 C 0.022951 5 C -0.028090 11 C -0.028478 16 C -0.044151 20 O -0.260606 22 C -0.009735 APT charges: 1 1 C 0.067646 2 C 0.472913 3 C 0.074162 4 C 0.071378 5 C 0.097436 6 H -0.041060 7 H -0.028247 8 H -0.034118 9 H -0.008881 10 H -0.048054 11 C 0.042394 12 H -0.021578 13 H -0.015172 14 H -0.021834 15 H -0.094484 16 C -0.009718 17 H -0.031216 18 H -0.009507 19 H -0.013261 20 O -0.609904 21 H 0.220126 22 C 0.080141 23 H 0.003780 24 H -0.030439 25 H -0.040565 26 H -0.037142 27 H -0.034796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004292 2 C 0.472913 3 C -0.020322 4 C 0.014444 5 C -0.005989 11 C -0.016190 16 C -0.063702 20 O -0.389778 22 C 0.012917 Electronic spatial extent (au): = 1550.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5328 Y= 1.2002 Z= 0.2957 Tot= 1.3460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1734 YY= -61.2639 ZZ= -56.2944 XY= -1.4473 XZ= 0.9996 YZ= 1.3506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5962 YY= -1.6867 ZZ= 3.2829 XY= -1.4473 XZ= 0.9996 YZ= 1.3506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3365 YYY= -3.2677 ZZZ= 17.2865 XYY= 0.2609 XXY= 0.3614 XXZ= 0.4080 XZZ= -0.5882 YZZ= -1.6944 YYZ= -0.5280 XYZ= -1.3324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1353.2219 YYYY= -456.4077 ZZZZ= -291.6787 XXXY= 1.0997 XXXZ= -10.8916 YYYX= -1.3297 YYYZ= -2.3617 ZZZX= -2.8241 ZZZY= -7.9186 XXYY= -296.1900 XXZZ= -278.0071 YYZZ= -132.4039 XXYZ= -0.2916 YYXZ= 1.8330 ZZXY= 0.3125 N-N= 5.123899911711D+02 E-N=-1.931350479572D+03 KE= 3.870953911550D+02 Exact polarizability: 98.567 -0.642 84.283 1.281 1.041 82.579 Approx polarizability: 118.223 0.598 118.721 1.413 -0.441 121.771 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 --- -4.5774 -0.0009 -0.0006 -0.0006 12.6240 19.4480 Low frequencies --- 74.2156 84.9443 102.7091 Diagonal vibrational polarizability: 29.7682389 6.7743618 8.9238228 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 -- 74.1721 84.7710 102.5016 Red. masses -- 1.9114 2.6088 1.9176 Frc consts -- 0.0062 0.0110 0.0119 IR Inten -- 0.1188 0.1438 0.4599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 -0.06 0.11 -0.03 0.00 -0.10 0.03 2 6 0.01 0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.01 3 6 0.00 0.03 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 -0.02 0.03 -0.10 0.04 -0.02 0.10 0.03 0.03 -0.08 5 6 -0.06 -0.09 0.14 0.03 0.08 0.12 -0.01 0.01 0.12 6 1 -0.04 -0.04 0.00 0.07 0.07 0.25 0.06 0.08 0.00 7 1 0.04 0.02 0.41 0.01 0.03 0.02 0.03 0.13 0.34 8 1 -0.22 -0.35 0.20 0.00 0.23 0.10 -0.14 -0.20 0.17 9 1 -0.13 -0.02 -0.27 0.06 0.03 0.19 -0.02 -0.02 -0.21 10 1 0.13 0.18 -0.14 0.06 -0.14 0.12 0.15 0.14 -0.11 11 6 0.00 0.04 -0.03 -0.03 -0.10 -0.18 -0.05 0.02 -0.04 12 1 0.01 -0.03 -0.10 -0.05 -0.01 -0.12 -0.05 0.02 -0.09 13 1 -0.09 0.10 -0.01 0.07 -0.28 -0.18 -0.10 0.04 -0.02 14 1 0.09 0.06 0.04 -0.15 -0.10 -0.35 -0.04 0.01 0.01 15 1 0.02 0.00 -0.05 -0.01 0.13 -0.08 0.01 0.00 -0.05 16 6 0.02 0.03 0.02 0.04 -0.04 0.13 0.00 -0.06 -0.01 17 1 0.03 -0.01 0.03 0.07 -0.14 0.16 0.03 0.00 -0.06 18 1 0.04 0.05 0.04 0.04 0.04 0.21 -0.08 -0.09 -0.04 19 1 0.02 0.04 0.00 0.04 -0.05 0.13 0.03 -0.09 0.06 20 8 0.03 0.02 -0.03 0.02 -0.08 -0.09 0.08 -0.03 0.02 21 1 0.09 -0.01 -0.05 0.07 -0.16 -0.08 0.04 0.01 0.02 22 6 0.03 -0.13 0.07 -0.04 0.06 0.01 -0.07 0.16 0.00 23 1 0.19 -0.25 0.00 0.02 -0.04 -0.06 -0.23 0.36 0.13 24 1 -0.06 -0.22 0.24 -0.05 0.04 0.15 0.06 0.29 -0.24 25 1 0.01 -0.06 0.04 -0.09 0.17 -0.03 -0.08 0.01 0.08 26 1 -0.17 0.14 0.04 -0.13 0.20 0.04 0.15 -0.22 -0.06 27 1 0.06 0.15 -0.14 -0.05 0.16 -0.16 -0.11 -0.21 0.18 4 5 6 A A A Frequencies -- 184.2508 210.7982 219.4807 Red. masses -- 2.8226 1.4656 1.0985 Frc consts -- 0.0565 0.0384 0.0312 IR Inten -- 0.6903 0.7559 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.01 2 6 -0.01 -0.04 -0.08 -0.01 -0.02 0.03 0.00 0.00 -0.02 3 6 0.01 -0.08 -0.01 0.00 -0.05 0.02 0.00 0.01 0.00 4 6 0.09 -0.02 -0.01 0.04 -0.02 -0.02 -0.01 0.00 0.00 5 6 0.07 0.12 0.04 0.03 0.06 -0.02 -0.01 -0.03 0.00 6 1 0.16 0.14 0.15 0.16 0.23 -0.36 -0.02 -0.03 -0.04 7 1 0.03 0.11 -0.01 -0.09 0.32 0.26 0.00 -0.02 0.03 8 1 0.01 0.24 0.03 0.03 -0.29 0.03 0.00 -0.08 0.01 9 1 0.14 -0.06 -0.02 0.08 -0.07 -0.05 -0.02 0.01 -0.01 10 1 0.13 -0.03 -0.02 0.04 0.02 -0.03 -0.01 0.01 0.00 11 6 0.07 0.01 0.12 -0.05 -0.06 -0.01 0.03 0.02 0.02 12 1 0.09 -0.09 0.08 -0.06 -0.05 -0.08 0.00 0.29 0.38 13 1 -0.02 0.18 0.12 -0.10 -0.09 0.01 0.43 -0.15 -0.08 14 1 0.19 0.02 0.27 -0.04 -0.06 -0.01 -0.33 -0.08 -0.21 15 1 -0.06 -0.15 0.04 0.02 -0.04 0.01 -0.02 0.00 0.01 16 6 0.07 0.03 -0.12 0.06 0.04 -0.01 -0.04 -0.01 -0.03 17 1 0.15 0.08 -0.20 0.14 0.11 -0.10 0.09 0.20 -0.22 18 1 0.06 -0.03 -0.18 0.00 -0.03 -0.07 -0.32 -0.15 -0.13 19 1 0.08 0.11 -0.04 0.08 0.09 0.11 0.08 -0.10 0.23 20 8 -0.08 -0.04 -0.09 -0.07 0.02 0.06 0.03 0.00 -0.01 21 1 -0.02 -0.09 -0.10 -0.05 0.02 0.05 0.06 0.00 -0.02 22 6 -0.11 0.01 0.17 0.00 0.01 -0.06 -0.01 0.01 0.03 23 1 0.01 0.03 0.21 -0.02 -0.26 -0.28 0.03 -0.08 -0.04 24 1 -0.07 0.02 0.25 0.04 -0.02 0.24 0.02 0.00 0.18 25 1 -0.26 0.00 0.23 -0.03 0.32 -0.22 -0.07 0.12 0.00 26 1 -0.20 -0.01 -0.05 0.03 0.02 0.04 -0.02 0.01 0.00 27 1 -0.15 -0.03 -0.11 0.01 0.00 0.01 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 229.5052 269.4603 283.8502 Red. masses -- 1.1399 1.5925 1.5618 Frc consts -- 0.0354 0.0681 0.0741 IR Inten -- 0.2590 0.4450 3.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.03 0.04 -0.03 -0.05 -0.04 0.01 2 6 0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.02 3 6 0.00 0.00 -0.02 0.01 0.04 0.04 0.01 0.05 0.00 4 6 -0.01 0.00 -0.02 0.00 0.01 0.12 0.00 0.02 0.06 5 6 -0.02 -0.01 0.03 0.04 -0.07 -0.02 0.02 -0.02 -0.01 6 1 -0.08 -0.15 0.39 -0.02 -0.03 -0.25 -0.01 0.02 -0.17 7 1 0.08 -0.24 -0.22 0.00 0.01 0.07 0.00 0.05 0.07 8 1 -0.07 0.34 -0.01 0.17 -0.27 -0.01 0.08 -0.17 0.00 9 1 -0.03 0.01 -0.02 0.00 0.06 0.21 0.00 0.06 0.11 10 1 0.02 -0.01 -0.02 -0.08 -0.08 0.14 -0.04 -0.03 0.07 11 6 -0.04 0.03 0.01 -0.07 0.01 -0.01 0.10 0.02 -0.01 12 1 -0.03 -0.07 -0.14 -0.06 -0.13 -0.32 0.12 -0.08 -0.02 13 1 -0.22 0.14 0.05 -0.38 0.09 0.08 0.07 0.05 -0.01 14 1 0.10 0.05 0.15 0.14 0.07 0.14 0.19 0.07 -0.01 15 1 0.01 -0.01 -0.02 -0.01 0.10 0.03 -0.04 0.06 0.01 16 6 0.02 0.00 -0.01 -0.06 -0.02 -0.05 -0.09 -0.05 -0.04 17 1 0.12 0.12 -0.14 0.02 0.20 -0.22 -0.29 -0.20 0.17 18 1 -0.14 -0.09 -0.08 -0.32 -0.16 -0.16 0.17 0.06 0.04 19 1 0.08 -0.02 0.17 0.04 -0.12 0.17 -0.19 -0.04 -0.34 20 8 0.04 0.00 0.03 0.01 -0.04 -0.06 0.09 0.01 0.01 21 1 0.08 0.01 0.01 0.04 -0.09 -0.05 -0.02 0.09 0.02 22 6 -0.01 0.01 -0.04 0.04 0.04 0.06 -0.07 0.03 0.02 23 1 -0.02 -0.23 -0.24 0.10 0.08 0.10 -0.07 -0.24 -0.20 24 1 0.05 0.00 0.24 0.05 0.05 0.05 0.00 0.01 0.35 25 1 -0.06 0.31 -0.18 -0.01 0.00 0.10 -0.18 0.36 -0.13 26 1 0.03 -0.02 0.02 -0.02 0.07 -0.01 -0.03 -0.07 -0.01 27 1 -0.01 -0.03 0.02 0.03 0.05 -0.08 -0.09 -0.07 0.02 10 11 12 A A A Frequencies -- 306.7752 318.7665 336.3219 Red. masses -- 1.2189 1.5811 2.6594 Frc consts -- 0.0676 0.0947 0.1772 IR Inten -- 62.4564 39.3668 1.7063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.01 0.02 -0.01 -0.15 0.05 0.01 2 6 -0.02 0.01 0.01 0.00 0.01 0.00 -0.04 0.01 0.01 3 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 0.03 0.00 -0.02 4 6 -0.03 -0.03 0.02 -0.07 -0.04 -0.01 0.15 0.03 0.00 5 6 -0.04 0.04 0.00 -0.08 0.08 0.00 0.19 -0.09 0.00 6 1 0.03 0.10 -0.06 0.03 0.16 -0.05 0.06 -0.16 -0.01 7 1 -0.10 0.11 0.04 -0.17 0.17 0.05 0.28 -0.15 -0.01 8 1 -0.03 -0.01 0.01 -0.12 0.05 0.01 0.23 -0.12 0.00 9 1 -0.01 -0.02 0.04 -0.04 -0.02 0.04 0.14 0.01 -0.02 10 1 -0.04 -0.06 0.03 -0.07 -0.07 0.00 0.17 0.03 0.00 11 6 0.06 -0.02 0.02 0.13 -0.04 -0.01 0.02 0.02 0.00 12 1 0.07 -0.11 0.00 0.15 -0.22 -0.06 0.02 0.00 -0.04 13 1 0.02 0.04 0.02 0.03 0.06 0.01 -0.03 0.06 0.00 14 1 0.14 0.01 0.06 0.31 0.04 0.06 0.04 0.02 0.05 15 1 -0.02 -0.02 0.00 0.00 -0.05 -0.01 -0.01 0.01 -0.01 16 6 -0.02 0.02 0.01 -0.02 -0.02 0.05 -0.04 0.00 0.05 17 1 0.01 0.06 -0.04 0.12 0.12 -0.12 0.03 0.09 -0.04 18 1 -0.08 -0.02 -0.03 -0.27 -0.11 -0.01 -0.24 -0.05 0.03 19 1 0.02 -0.01 0.07 0.08 -0.10 0.29 0.03 -0.10 0.20 20 8 0.04 0.02 0.02 0.08 0.00 0.00 0.01 0.06 0.06 21 1 0.84 -0.26 -0.21 -0.54 0.26 0.16 -0.14 0.18 0.07 22 6 -0.03 -0.02 -0.05 0.00 -0.02 -0.02 -0.16 -0.08 -0.11 23 1 -0.07 0.03 -0.02 0.01 0.03 0.02 -0.22 0.01 -0.05 24 1 -0.07 -0.03 -0.15 -0.04 -0.03 -0.10 -0.28 -0.12 -0.33 25 1 0.05 -0.09 -0.04 0.04 -0.10 0.00 0.05 -0.24 -0.10 26 1 -0.03 0.02 0.02 -0.02 0.04 0.01 -0.19 0.13 0.07 27 1 -0.01 0.02 0.00 0.01 0.04 -0.03 -0.10 0.11 -0.10 13 14 15 A A A Frequencies -- 341.3766 367.1064 406.4895 Red. masses -- 2.3161 2.4281 2.3885 Frc consts -- 0.1590 0.1928 0.2325 IR Inten -- 2.4468 10.2794 3.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.00 -0.04 0.10 -0.04 -0.04 0.04 0.08 2 6 0.01 0.00 0.05 0.04 -0.04 -0.01 -0.01 -0.04 0.10 3 6 0.02 -0.06 0.03 0.00 -0.07 -0.02 -0.02 0.06 0.11 4 6 0.05 -0.02 -0.12 -0.03 -0.11 0.04 -0.03 0.13 -0.01 5 6 0.03 0.03 0.00 -0.04 0.01 0.02 -0.02 0.00 -0.02 6 1 0.08 0.01 0.17 0.07 0.07 -0.01 -0.14 -0.07 0.01 7 1 0.06 -0.03 -0.06 -0.14 0.08 0.03 0.08 -0.08 -0.05 8 1 -0.08 0.18 -0.01 -0.04 0.00 0.02 0.00 0.02 -0.02 9 1 0.06 -0.13 -0.28 -0.01 -0.04 0.16 -0.04 0.05 -0.15 10 1 0.13 0.15 -0.16 -0.05 -0.23 0.07 -0.03 0.31 -0.04 11 6 0.02 -0.11 -0.01 -0.14 0.02 0.07 0.03 -0.05 -0.02 12 1 0.02 -0.16 -0.07 -0.18 0.24 0.11 0.04 -0.15 -0.02 13 1 -0.03 -0.15 0.02 -0.09 0.07 0.05 0.06 -0.22 0.01 14 1 0.07 -0.08 -0.04 -0.31 -0.10 0.16 0.09 0.04 -0.21 15 1 0.08 -0.09 0.01 0.00 -0.09 -0.02 -0.02 0.09 0.10 16 6 -0.18 -0.06 -0.06 0.06 0.00 -0.11 0.06 0.07 -0.11 17 1 -0.39 0.05 0.01 -0.06 -0.04 -0.01 0.03 0.25 -0.19 18 1 -0.19 -0.11 -0.11 0.26 0.00 -0.13 0.23 -0.14 -0.34 19 1 -0.19 -0.21 -0.21 -0.03 0.09 -0.30 -0.02 0.30 -0.15 20 8 -0.03 0.02 0.08 0.18 0.01 0.06 0.06 -0.17 -0.01 21 1 0.09 0.01 0.03 -0.07 0.23 0.08 -0.11 -0.21 0.09 22 6 0.06 0.07 0.05 -0.02 0.02 -0.03 -0.05 -0.02 -0.03 23 1 0.13 0.08 0.06 0.01 0.06 0.01 -0.11 0.00 -0.03 24 1 0.04 0.05 0.07 -0.09 -0.02 -0.11 -0.12 -0.05 -0.14 25 1 0.04 0.06 0.07 0.03 -0.08 0.00 0.09 -0.07 -0.06 26 1 -0.04 0.27 0.12 -0.13 0.27 0.10 -0.05 0.12 0.15 27 1 0.06 0.19 -0.18 -0.02 0.18 -0.28 -0.02 0.08 -0.02 16 17 18 A A A Frequencies -- 485.6192 496.0980 591.2325 Red. masses -- 3.3764 2.5111 2.8709 Frc consts -- 0.4691 0.3641 0.5913 IR Inten -- 10.0432 3.4806 1.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 0.01 0.04 0.15 -0.04 0.01 0.07 2 6 0.02 -0.16 -0.01 0.02 0.01 0.10 0.19 0.04 -0.01 3 6 -0.02 0.07 -0.06 0.06 0.00 -0.15 0.22 0.04 0.12 4 6 -0.04 0.09 0.03 0.02 -0.12 -0.02 -0.03 -0.01 0.00 5 6 -0.04 0.00 0.00 0.01 0.00 0.02 -0.09 0.02 -0.01 6 1 -0.12 -0.02 -0.06 0.15 0.07 0.02 0.03 0.07 0.06 7 1 0.00 -0.01 0.02 -0.08 0.08 0.06 -0.18 0.06 -0.01 8 1 -0.01 -0.06 0.00 -0.06 0.00 0.03 -0.16 0.10 -0.01 9 1 -0.07 0.15 0.11 0.01 0.01 0.20 -0.10 0.00 -0.04 10 1 -0.08 -0.01 0.05 0.01 -0.38 0.03 -0.12 0.11 -0.01 11 6 0.07 0.11 -0.08 0.04 0.15 -0.07 0.00 0.00 0.00 12 1 0.10 -0.01 0.02 0.04 0.23 0.03 -0.05 0.22 -0.24 13 1 0.13 0.18 -0.11 0.10 0.35 -0.14 -0.16 -0.22 0.11 14 1 0.16 0.16 -0.07 -0.01 0.07 0.10 -0.15 -0.06 -0.04 15 1 -0.04 0.14 -0.07 0.18 0.01 -0.19 0.24 0.02 0.11 16 6 0.12 -0.19 -0.05 -0.05 0.04 -0.02 0.07 -0.12 -0.04 17 1 0.22 -0.21 -0.10 -0.20 0.20 -0.02 -0.10 -0.05 0.03 18 1 0.13 -0.21 -0.06 0.00 -0.09 -0.16 -0.11 -0.11 0.00 19 1 0.13 -0.11 0.04 -0.09 0.03 -0.14 0.13 -0.42 -0.12 20 8 -0.14 -0.01 0.20 -0.08 -0.11 -0.01 -0.07 0.08 -0.06 21 1 0.13 0.05 0.06 -0.11 -0.28 0.07 -0.02 -0.07 -0.02 22 6 0.02 0.03 0.00 0.01 0.00 0.01 -0.11 -0.03 -0.01 23 1 0.07 0.11 0.08 -0.08 -0.05 -0.05 -0.21 -0.10 -0.08 24 1 0.05 0.06 -0.03 -0.06 -0.04 -0.06 -0.21 -0.09 -0.09 25 1 -0.07 -0.05 0.08 0.17 0.01 -0.07 0.10 -0.01 -0.10 26 1 -0.09 0.29 0.14 0.06 0.03 0.15 -0.10 -0.05 0.00 27 1 0.00 0.13 -0.44 0.02 0.04 0.18 -0.11 -0.03 0.05 19 20 21 A A A Frequencies -- 711.8004 788.9638 795.2176 Red. masses -- 2.8700 1.2734 1.2531 Frc consts -- 0.8567 0.4670 0.4669 IR Inten -- 2.2396 1.5318 2.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.21 -0.02 0.05 -0.06 -0.03 0.09 -0.04 2 6 0.01 0.01 -0.03 0.02 0.01 0.01 -0.01 0.02 0.00 3 6 -0.16 -0.05 -0.10 0.03 -0.01 -0.02 -0.02 0.00 0.02 4 6 -0.01 0.09 0.02 0.01 0.07 -0.06 -0.01 -0.05 0.04 5 6 0.02 0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 6 1 -0.19 -0.08 -0.07 -0.11 -0.07 0.10 0.08 0.05 -0.07 7 1 0.18 -0.07 0.02 0.31 -0.02 0.20 -0.20 0.02 -0.13 8 1 0.10 -0.10 0.01 -0.30 -0.12 0.04 0.21 0.08 -0.03 9 1 0.07 0.08 0.07 0.17 0.23 0.34 -0.11 -0.16 -0.24 10 1 0.03 -0.04 0.03 -0.26 -0.31 0.04 0.17 0.22 -0.03 11 6 -0.04 -0.08 0.04 -0.01 -0.04 0.03 0.00 0.03 -0.03 12 1 0.00 -0.26 0.26 -0.01 -0.06 0.02 0.00 0.02 -0.01 13 1 0.10 0.11 -0.05 -0.01 -0.07 0.04 0.01 0.06 -0.04 14 1 0.08 -0.03 0.10 -0.01 -0.04 0.01 0.02 0.04 -0.02 15 1 -0.22 -0.01 -0.08 0.09 -0.07 -0.02 -0.05 0.06 0.01 16 6 0.09 -0.14 -0.06 0.01 0.01 0.01 0.03 -0.04 -0.01 17 1 0.05 -0.16 -0.04 -0.07 0.07 0.02 0.00 0.01 -0.02 18 1 0.02 -0.12 -0.03 -0.02 -0.03 -0.02 0.03 -0.08 -0.05 19 1 0.12 -0.26 -0.08 0.00 -0.05 -0.04 0.02 -0.04 -0.03 20 8 -0.01 0.09 -0.10 0.00 -0.03 0.04 0.00 -0.02 0.03 21 1 -0.02 0.06 -0.08 0.02 -0.02 0.03 0.02 0.02 0.01 22 6 0.06 0.03 0.03 -0.02 0.01 -0.02 -0.01 0.03 -0.02 23 1 -0.08 -0.09 -0.08 0.26 -0.03 0.00 0.37 -0.05 -0.01 24 1 -0.12 -0.08 -0.09 -0.19 -0.13 0.09 -0.29 -0.20 0.12 25 1 0.39 0.05 -0.11 -0.03 -0.10 0.05 0.03 -0.13 0.05 26 1 0.06 0.02 0.16 0.20 -0.14 -0.19 0.31 -0.20 -0.23 27 1 -0.01 0.05 0.29 -0.14 -0.11 0.19 -0.19 -0.14 0.34 22 23 24 A A A Frequencies -- 850.1200 908.4496 931.2333 Red. masses -- 1.8290 1.8754 2.0148 Frc consts -- 0.7788 0.9119 1.0295 IR Inten -- 0.6624 7.1976 23.8495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.04 -0.02 -0.07 0.02 -0.01 -0.02 2 6 -0.11 -0.02 -0.01 0.10 0.06 0.09 -0.08 -0.06 0.14 3 6 -0.04 0.07 0.11 -0.12 0.05 0.03 0.06 -0.02 -0.02 4 6 0.00 -0.10 -0.07 -0.03 -0.06 -0.03 0.01 0.03 0.01 5 6 0.07 -0.03 -0.03 0.06 -0.02 0.00 -0.03 0.02 0.00 6 1 0.35 0.06 0.19 0.23 0.05 0.07 -0.15 -0.03 -0.05 7 1 0.07 0.08 0.15 0.01 0.04 0.04 0.01 -0.03 -0.03 8 1 -0.29 0.04 0.02 -0.04 0.04 0.01 0.04 -0.03 0.00 9 1 0.08 -0.03 0.10 -0.03 -0.05 -0.01 0.04 0.01 0.01 10 1 -0.23 -0.18 -0.03 -0.07 -0.06 -0.02 0.07 0.00 0.01 11 6 0.01 0.09 0.00 -0.07 0.02 0.00 0.02 -0.03 -0.01 12 1 0.02 -0.01 -0.17 0.01 -0.36 0.29 -0.01 0.15 -0.04 13 1 -0.04 -0.26 0.09 0.17 0.07 -0.09 -0.03 0.09 -0.02 14 1 0.06 0.24 -0.34 0.20 0.20 -0.14 -0.08 -0.14 0.16 15 1 -0.09 -0.09 0.17 0.01 0.13 -0.04 0.15 0.01 -0.06 16 6 -0.01 -0.08 -0.02 0.07 -0.01 0.03 -0.02 -0.09 0.07 17 1 0.22 -0.17 -0.12 -0.25 0.26 0.09 0.03 0.17 -0.10 18 1 0.15 -0.08 -0.04 -0.02 -0.18 -0.12 0.34 -0.41 -0.29 19 1 -0.04 0.20 0.10 0.07 -0.26 -0.18 -0.16 0.35 0.01 20 8 0.01 0.04 -0.04 0.00 0.04 -0.03 0.01 0.12 -0.10 21 1 0.05 0.11 -0.08 -0.05 -0.16 0.08 0.00 0.01 -0.06 22 6 0.03 0.02 0.01 -0.07 -0.04 -0.02 -0.03 -0.02 -0.04 23 1 0.03 -0.01 -0.01 -0.07 0.04 0.05 0.15 0.07 0.07 24 1 -0.02 -0.02 -0.01 0.09 0.06 0.04 0.05 0.02 0.11 25 1 0.11 0.00 -0.02 -0.31 -0.01 0.05 -0.31 -0.08 0.10 26 1 0.02 0.01 0.05 -0.01 0.00 -0.05 0.18 0.07 0.08 27 1 -0.02 0.01 0.08 0.12 0.03 -0.08 0.08 0.01 0.03 25 26 27 A A A Frequencies -- 983.6396 996.4754 1011.5119 Red. masses -- 1.3258 1.6922 1.6075 Frc consts -- 0.7558 0.9900 0.9690 IR Inten -- 2.0367 4.7746 14.9699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 -0.01 0.01 -0.07 0.03 -0.03 2 6 0.00 -0.03 0.00 0.03 -0.06 0.01 -0.06 0.12 -0.02 3 6 0.05 0.07 -0.01 -0.04 -0.09 0.11 -0.01 -0.02 0.02 4 6 -0.05 0.01 0.01 0.06 -0.04 0.06 -0.05 -0.01 0.02 5 6 0.06 -0.05 -0.03 -0.06 0.03 -0.06 0.04 0.02 -0.02 6 1 0.39 0.08 0.15 -0.20 -0.10 0.10 0.01 -0.04 0.08 7 1 -0.06 0.10 0.09 0.25 -0.03 0.13 0.19 0.00 0.09 8 1 -0.20 0.10 0.00 -0.34 -0.11 0.00 -0.11 -0.04 0.01 9 1 -0.15 0.04 -0.04 0.42 -0.32 -0.10 0.08 -0.12 -0.06 10 1 -0.26 0.19 0.00 -0.14 0.23 0.04 -0.17 0.16 0.01 11 6 -0.02 -0.10 0.00 0.01 0.06 -0.11 0.05 -0.02 -0.04 12 1 -0.02 -0.04 0.23 0.01 0.09 0.04 0.00 0.27 -0.10 13 1 0.06 0.28 -0.11 0.07 0.32 -0.18 -0.09 0.13 -0.02 14 1 -0.01 -0.21 0.33 0.03 0.00 0.09 -0.13 -0.19 0.20 15 1 0.07 0.40 -0.12 -0.12 0.17 0.06 -0.09 0.07 0.01 16 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 0.06 -0.06 0.02 17 1 0.12 -0.11 -0.05 -0.02 -0.02 0.04 -0.09 0.13 0.01 18 1 0.03 0.07 0.05 -0.09 0.12 0.08 0.08 -0.22 -0.15 19 1 -0.04 0.14 0.09 0.03 -0.06 0.02 0.02 -0.10 -0.13 20 8 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 -0.04 0.04 21 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.03 0.01 22 6 0.00 0.02 0.01 -0.02 0.01 0.00 0.07 -0.04 0.01 23 1 0.03 -0.03 -0.02 0.05 -0.02 -0.01 -0.19 0.05 0.02 24 1 -0.09 -0.05 -0.01 -0.11 -0.06 0.02 0.32 0.16 -0.07 25 1 0.10 -0.02 -0.01 0.02 -0.04 0.01 -0.04 0.14 -0.05 26 1 0.02 0.02 0.03 0.10 0.06 0.09 -0.28 -0.17 -0.24 27 1 -0.09 -0.04 -0.07 -0.06 -0.04 -0.08 0.16 0.10 0.23 28 29 30 A A A Frequencies -- 1019.0338 1043.1317 1068.9511 Red. masses -- 1.8093 2.1549 1.7614 Frc consts -- 1.1070 1.3815 1.1858 IR Inten -- 4.2500 8.4572 6.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 -0.05 0.01 0.05 -0.03 0.11 0.03 -0.07 2 6 0.05 -0.08 0.01 -0.02 0.07 -0.03 0.05 0.03 -0.01 3 6 0.00 -0.01 0.01 0.03 0.08 0.01 0.00 -0.02 0.04 4 6 0.02 0.01 0.01 0.21 -0.04 0.01 -0.11 -0.04 -0.03 5 6 -0.02 -0.01 0.00 -0.16 -0.03 -0.04 0.06 0.08 0.04 6 1 0.01 0.01 -0.01 -0.11 0.00 -0.04 -0.25 -0.07 -0.07 7 1 -0.06 0.01 -0.02 -0.22 0.00 -0.06 0.28 -0.09 -0.01 8 1 0.00 0.02 -0.01 -0.21 0.00 -0.04 0.26 -0.11 0.04 9 1 -0.01 0.02 0.00 0.23 -0.03 0.04 -0.01 -0.09 -0.03 10 1 0.00 0.01 0.01 0.30 -0.12 0.01 -0.03 -0.06 -0.04 11 6 -0.02 0.02 0.00 -0.07 -0.03 0.03 -0.02 0.01 -0.03 12 1 0.01 -0.10 0.06 -0.01 -0.27 0.26 0.00 -0.03 0.07 13 1 0.05 -0.01 -0.02 0.12 0.05 -0.05 0.05 0.08 -0.06 14 1 0.06 0.09 -0.08 0.14 0.09 -0.01 0.02 0.02 0.01 15 1 0.01 0.00 0.00 0.11 0.29 -0.07 0.24 -0.08 -0.03 16 6 0.00 0.03 0.10 -0.03 -0.05 0.00 -0.06 -0.04 0.02 17 1 -0.21 0.35 0.06 0.14 -0.07 -0.10 0.18 -0.06 -0.12 18 1 0.08 -0.21 -0.16 0.14 -0.08 -0.05 0.18 -0.07 -0.04 19 1 -0.08 0.08 -0.10 -0.06 0.18 0.07 -0.11 0.29 0.11 20 8 -0.01 0.04 -0.02 -0.01 -0.03 0.03 0.00 -0.01 0.01 21 1 0.01 0.08 -0.05 0.03 0.09 -0.03 0.02 0.05 -0.02 22 6 0.13 0.06 0.04 -0.01 -0.03 0.04 -0.07 0.00 0.09 23 1 0.03 -0.08 -0.10 -0.24 -0.03 -0.01 -0.34 -0.15 -0.08 24 1 -0.04 -0.04 -0.13 0.08 0.06 -0.08 -0.23 -0.07 -0.14 25 1 0.49 0.07 -0.11 0.06 0.10 -0.06 0.31 0.08 -0.11 26 1 -0.28 -0.13 -0.13 -0.14 -0.13 -0.22 -0.05 -0.09 -0.20 27 1 -0.37 -0.17 -0.19 0.12 0.06 0.17 0.00 -0.04 -0.08 31 32 33 A A A Frequencies -- 1091.7861 1138.4018 1162.4419 Red. masses -- 1.7878 1.7894 1.9206 Frc consts -- 1.2556 1.3663 1.5291 IR Inten -- 18.5004 3.2507 35.3996 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 -0.01 0.04 -0.08 -0.02 0.03 0.00 -0.10 2 6 0.00 -0.08 -0.09 0.02 0.07 0.02 -0.04 0.05 0.13 3 6 -0.03 -0.03 -0.04 -0.10 0.14 -0.07 -0.07 -0.10 0.02 4 6 0.03 0.05 0.03 0.03 -0.08 0.00 0.05 0.11 0.00 5 6 -0.01 -0.06 -0.03 -0.02 0.02 -0.02 -0.02 -0.08 0.00 6 1 0.25 0.06 0.08 -0.10 -0.04 0.02 0.26 0.07 0.01 7 1 -0.17 0.08 0.03 0.11 -0.03 0.02 -0.31 0.08 -0.02 8 1 -0.18 0.09 -0.02 -0.07 -0.07 0.00 -0.07 0.15 -0.03 9 1 -0.06 0.10 0.02 0.16 -0.18 -0.07 -0.01 0.20 0.11 10 1 -0.06 0.10 0.03 0.17 -0.07 -0.02 0.01 -0.05 0.04 11 6 0.03 0.00 0.01 0.08 -0.05 0.06 0.03 0.01 -0.05 12 1 0.00 0.11 -0.15 0.00 0.25 -0.21 0.01 0.15 -0.08 13 1 -0.08 -0.08 0.06 -0.22 -0.18 0.19 -0.02 0.11 -0.05 14 1 -0.07 -0.04 -0.02 -0.20 -0.20 0.09 -0.04 -0.05 0.04 15 1 -0.32 -0.06 0.07 -0.27 0.24 -0.04 0.01 -0.28 0.06 16 6 0.01 0.03 0.09 0.02 -0.02 0.01 0.00 -0.02 -0.05 17 1 -0.21 0.33 0.07 0.01 0.03 -0.01 0.11 -0.21 -0.02 18 1 0.03 -0.18 -0.13 0.05 -0.07 -0.05 -0.02 0.08 0.06 19 1 -0.06 0.03 -0.13 0.00 0.00 -0.03 0.06 -0.08 0.06 20 8 -0.02 -0.02 0.01 0.00 0.01 0.01 0.03 0.05 -0.01 21 1 0.08 0.35 -0.19 -0.08 -0.30 0.18 -0.10 -0.46 0.25 22 6 -0.09 -0.02 0.06 -0.02 0.05 0.02 -0.01 0.01 0.06 23 1 -0.26 -0.09 -0.03 0.10 -0.07 -0.06 -0.17 -0.10 -0.06 24 1 -0.16 -0.04 -0.06 -0.25 -0.11 0.00 -0.11 -0.03 -0.11 25 1 0.09 0.04 -0.04 0.17 -0.06 0.00 0.21 0.06 -0.06 26 1 0.17 0.02 -0.03 -0.02 0.07 0.09 -0.07 -0.07 -0.17 27 1 0.17 0.05 0.05 -0.06 -0.06 -0.26 -0.02 -0.04 -0.05 34 35 36 A A A Frequencies -- 1187.5206 1215.5077 1225.4137 Red. masses -- 1.9643 2.2971 2.2131 Frc consts -- 1.6321 1.9996 1.9580 IR Inten -- 14.5851 21.8839 5.0114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.02 -0.11 0.08 -0.04 0.09 0.03 2 6 0.16 0.06 -0.04 0.02 0.18 -0.14 0.19 -0.09 -0.03 3 6 0.00 -0.09 -0.11 -0.01 -0.05 0.11 -0.11 0.05 0.08 4 6 -0.01 0.02 0.11 0.03 0.04 -0.06 0.02 0.00 -0.11 5 6 0.01 -0.01 -0.06 -0.01 -0.03 0.04 -0.01 -0.02 0.07 6 1 0.08 -0.02 0.12 0.05 0.04 -0.06 0.01 0.04 -0.12 7 1 0.08 0.06 0.12 -0.17 0.00 -0.07 -0.17 -0.04 -0.12 8 1 -0.26 0.00 -0.02 0.11 0.06 0.00 0.24 0.05 0.01 9 1 -0.08 -0.07 -0.11 0.01 0.17 0.13 0.14 0.08 0.11 10 1 -0.08 0.32 0.06 -0.04 -0.12 -0.02 -0.07 -0.28 -0.05 11 6 -0.02 0.04 0.04 -0.02 -0.01 -0.08 0.06 -0.03 -0.05 12 1 0.00 -0.14 -0.05 -0.02 0.04 0.13 0.01 0.21 -0.04 13 1 0.02 -0.19 0.07 0.06 0.26 -0.16 -0.11 0.14 -0.02 14 1 0.03 0.14 -0.18 0.05 -0.04 0.12 -0.11 -0.19 0.17 15 1 -0.20 -0.19 -0.01 -0.07 -0.21 0.18 -0.36 0.10 0.15 16 6 -0.10 -0.04 0.02 -0.01 -0.05 0.06 -0.06 0.01 0.01 17 1 0.20 -0.06 -0.16 0.04 0.13 -0.08 0.06 0.00 -0.06 18 1 0.22 -0.05 -0.03 0.19 -0.22 -0.14 0.07 0.08 0.05 19 1 -0.16 0.35 0.14 -0.08 0.11 -0.06 -0.08 0.23 0.12 20 8 -0.01 0.01 0.02 -0.01 -0.04 0.03 -0.01 0.02 0.00 21 1 -0.06 -0.30 0.18 0.03 0.05 -0.02 -0.01 -0.07 0.04 22 6 0.01 -0.02 -0.04 -0.02 0.07 -0.05 0.02 -0.07 -0.03 23 1 0.07 0.06 0.04 0.36 0.02 -0.02 -0.10 0.09 0.08 24 1 0.10 0.04 0.04 -0.21 -0.10 0.13 0.28 0.11 0.00 25 1 -0.14 -0.02 0.02 -0.01 -0.15 0.07 -0.19 0.05 -0.01 26 1 -0.07 -0.05 -0.04 -0.17 0.11 0.24 0.06 -0.09 -0.12 27 1 -0.05 0.01 0.01 0.11 0.05 -0.22 -0.18 -0.04 0.14 37 38 39 A A A Frequencies -- 1305.9762 1313.9505 1345.8685 Red. masses -- 1.3990 1.2388 1.2018 Frc consts -- 1.4059 1.2601 1.2826 IR Inten -- 16.8467 0.9849 6.7563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.02 0.01 0.00 0.03 -0.01 0.01 2 6 0.07 0.00 0.05 0.01 -0.02 -0.02 0.01 -0.08 0.04 3 6 -0.11 0.01 0.00 0.00 0.06 0.05 0.03 -0.01 0.00 4 6 -0.03 0.05 0.04 -0.02 -0.02 0.04 0.01 -0.02 -0.02 5 6 0.00 -0.04 -0.03 0.01 0.03 -0.08 0.00 0.02 0.00 6 1 0.14 0.01 0.07 0.00 -0.04 0.13 -0.06 -0.01 -0.01 7 1 -0.04 0.05 0.07 0.21 0.04 0.13 0.05 -0.02 -0.01 8 1 -0.09 0.05 -0.02 -0.21 -0.08 -0.03 -0.01 -0.04 0.01 9 1 0.18 -0.10 -0.03 -0.43 0.14 -0.02 -0.19 0.09 0.02 10 1 0.27 -0.08 0.03 0.59 -0.16 0.00 -0.01 -0.01 -0.02 11 6 0.04 0.01 0.00 -0.01 -0.03 -0.05 0.00 0.00 -0.01 12 1 0.02 0.08 -0.03 -0.01 0.04 0.09 0.01 -0.02 0.05 13 1 -0.11 -0.06 0.07 0.01 0.14 -0.08 -0.01 -0.01 0.00 14 1 -0.10 -0.07 0.02 0.02 -0.07 0.12 0.02 0.00 0.02 15 1 0.53 -0.11 -0.18 -0.05 -0.36 0.19 -0.31 0.09 0.09 16 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 0.06 -0.06 -0.03 -0.02 0.03 0.01 -0.05 -0.02 0.03 18 1 0.03 0.07 0.04 -0.02 0.00 0.01 -0.05 0.07 0.05 19 1 0.01 0.00 0.06 0.00 0.01 -0.01 0.01 0.04 0.07 20 8 -0.02 -0.04 -0.02 0.00 0.01 0.00 0.00 0.02 -0.01 21 1 0.09 0.44 -0.25 0.00 -0.07 0.04 -0.01 -0.04 0.02 22 6 0.00 0.02 -0.04 0.01 -0.01 0.01 -0.02 0.06 -0.03 23 1 0.11 0.04 0.00 -0.04 0.00 0.01 0.17 0.00 -0.05 24 1 -0.04 -0.03 0.08 0.04 0.02 -0.02 -0.18 -0.07 0.10 25 1 -0.07 -0.07 0.04 0.00 0.02 -0.01 0.02 -0.11 0.05 26 1 -0.30 -0.12 -0.11 0.12 0.01 0.02 -0.56 -0.22 -0.26 27 1 0.02 0.02 -0.03 -0.03 0.00 0.01 0.44 0.19 0.19 40 41 42 A A A Frequencies -- 1364.8491 1381.8719 1403.1783 Red. masses -- 1.3376 1.3832 1.4353 Frc consts -- 1.4681 1.5562 1.6650 IR Inten -- 3.5929 5.1801 0.5261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.07 -0.03 -0.03 0.08 0.04 0.05 2 6 0.00 -0.06 -0.06 0.02 -0.02 -0.06 -0.05 0.01 0.00 3 6 0.04 0.09 -0.03 -0.01 -0.10 0.06 0.08 -0.04 0.00 4 6 -0.07 0.04 0.02 -0.06 0.04 -0.02 -0.10 0.06 -0.01 5 6 -0.01 -0.04 0.01 0.02 -0.01 -0.02 0.00 -0.03 -0.01 6 1 0.13 0.04 0.01 0.05 0.00 0.01 0.11 0.03 0.01 7 1 -0.05 0.00 0.03 0.01 0.03 0.05 0.02 0.03 0.08 8 1 0.09 0.08 -0.01 -0.05 0.04 -0.02 0.02 0.09 -0.03 9 1 0.58 -0.32 -0.04 -0.01 0.03 0.01 0.29 -0.15 -0.03 10 1 0.03 0.00 0.01 0.36 -0.24 -0.01 0.39 -0.28 -0.01 11 6 -0.02 -0.01 -0.02 0.02 0.03 0.03 -0.02 0.02 -0.01 12 1 0.00 -0.10 0.12 0.01 0.02 -0.12 0.00 -0.09 0.04 13 1 0.02 -0.02 -0.03 0.01 -0.05 0.04 0.06 -0.11 0.00 14 1 0.01 -0.04 0.11 -0.03 0.05 -0.10 0.05 0.03 0.06 15 1 0.09 -0.42 0.10 0.14 0.57 -0.21 -0.32 0.24 0.06 16 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 0.01 17 1 -0.08 0.08 0.02 -0.04 0.08 -0.01 0.04 -0.06 0.02 18 1 -0.08 0.02 0.03 -0.01 0.02 0.03 0.01 -0.08 -0.08 19 1 -0.03 0.09 -0.02 -0.04 0.10 0.01 0.01 -0.09 -0.04 20 8 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 21 1 -0.05 -0.23 0.13 -0.04 -0.17 0.10 -0.01 -0.05 0.03 22 6 -0.01 0.02 0.01 -0.02 0.01 0.02 0.02 -0.01 -0.03 23 1 0.06 -0.02 -0.01 0.09 -0.04 -0.01 -0.10 0.06 0.02 24 1 -0.02 0.01 -0.01 0.02 0.04 -0.04 -0.03 -0.06 0.06 25 1 0.09 0.01 -0.02 0.14 0.03 -0.05 -0.17 -0.02 0.05 26 1 0.03 0.03 0.03 0.20 0.10 0.12 -0.23 -0.11 -0.13 27 1 0.29 0.13 0.19 0.35 0.16 0.19 -0.38 -0.17 -0.20 43 44 45 A A A Frequencies -- 1426.4075 1430.4350 1437.6945 Red. masses -- 1.4874 1.3833 1.2467 Frc consts -- 1.7831 1.6677 1.5182 IR Inten -- 17.8214 8.2537 1.7216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 0.08 0.04 0.05 -0.01 -0.01 -0.01 2 6 0.03 0.08 0.10 -0.06 -0.02 -0.06 0.01 0.01 0.02 3 6 0.04 -0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.02 0.00 4 6 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.02 0.00 0.00 5 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.11 0.00 -0.02 6 1 0.00 0.00 -0.04 0.02 0.01 0.02 0.36 0.20 0.14 7 1 -0.02 0.01 0.00 0.04 -0.02 0.01 0.38 -0.15 0.16 8 1 -0.04 0.04 0.00 0.03 -0.02 0.00 0.42 -0.03 -0.08 9 1 0.07 -0.03 0.00 -0.10 0.05 0.00 -0.08 0.05 0.01 10 1 0.07 -0.06 0.00 -0.06 0.04 0.01 -0.05 0.02 0.00 11 6 -0.01 0.02 -0.02 0.01 0.02 -0.01 0.02 0.06 -0.04 12 1 0.02 -0.12 0.06 0.03 -0.06 0.04 0.07 -0.23 0.17 13 1 0.01 -0.11 0.01 -0.06 -0.04 0.03 -0.11 -0.26 0.08 14 1 -0.02 -0.04 0.11 -0.07 -0.04 0.02 -0.15 -0.13 0.23 15 1 -0.37 0.00 0.12 0.26 0.02 -0.10 -0.07 0.04 0.01 16 6 0.04 -0.10 -0.06 0.06 -0.07 -0.01 -0.02 0.02 0.00 17 1 -0.28 0.24 -0.01 -0.28 0.25 0.04 0.08 -0.10 0.00 18 1 -0.14 0.28 0.33 -0.29 0.13 0.21 0.07 -0.06 -0.08 19 1 -0.02 0.40 0.18 -0.08 0.38 -0.03 0.02 -0.11 0.00 20 8 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 21 1 0.07 0.30 -0.18 -0.05 -0.21 0.12 0.01 0.07 -0.04 22 6 0.02 0.01 0.02 -0.07 -0.03 -0.02 -0.03 -0.01 0.01 23 1 -0.10 -0.06 -0.05 0.24 0.09 0.13 0.13 -0.02 0.03 24 1 -0.05 -0.03 -0.04 0.21 0.14 0.07 0.09 0.08 -0.04 25 1 -0.01 -0.02 0.04 0.17 0.02 -0.13 0.12 0.04 -0.07 26 1 0.17 0.11 0.11 -0.21 -0.08 -0.10 0.07 0.03 0.03 27 1 0.01 -0.02 0.00 -0.26 -0.12 -0.11 0.05 0.02 0.01 46 47 48 A A A Frequencies -- 1438.7378 1446.5879 1508.5438 Red. masses -- 1.2572 1.2226 1.0701 Frc consts -- 1.5333 1.5074 1.4348 IR Inten -- 7.8771 9.3027 0.3079 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 -0.04 0.00 0.05 2 6 -0.01 -0.02 -0.05 0.01 0.01 0.02 0.00 0.01 0.00 3 6 -0.03 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 -0.07 -0.01 -0.02 0.00 0.00 0.00 6 1 0.13 0.07 0.07 0.26 0.11 0.16 0.00 0.01 -0.03 7 1 0.14 -0.06 0.06 0.24 -0.07 0.16 0.01 0.00 0.01 8 1 0.17 -0.03 -0.03 0.33 -0.02 -0.07 -0.01 0.03 0.00 9 1 -0.07 0.05 0.02 0.07 -0.02 0.02 0.00 -0.01 -0.02 10 1 -0.06 0.05 0.00 0.04 0.02 0.00 -0.02 -0.02 0.01 11 6 0.01 0.01 0.00 -0.02 -0.08 0.07 0.00 0.00 0.01 12 1 0.02 -0.05 0.01 -0.10 0.30 -0.30 0.01 -0.07 -0.05 13 1 -0.04 -0.01 0.02 0.17 0.43 -0.12 0.03 0.04 -0.02 14 1 -0.07 -0.03 0.00 0.16 0.19 -0.38 -0.07 -0.03 -0.02 15 1 0.21 0.03 -0.08 -0.09 -0.02 0.02 0.00 -0.01 0.01 16 6 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 17 1 -0.05 0.11 -0.02 -0.07 0.07 -0.01 -0.12 -0.20 0.19 18 1 -0.13 0.04 0.08 0.02 0.07 0.07 -0.15 -0.14 -0.13 19 1 -0.06 0.16 -0.08 0.01 0.04 0.07 0.01 0.15 0.11 20 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.04 -0.15 0.09 0.02 0.05 -0.03 0.00 0.01 0.00 22 6 0.11 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 23 1 -0.48 -0.01 -0.14 0.05 0.00 0.01 -0.11 0.09 0.04 24 1 -0.35 -0.29 0.04 0.04 0.03 0.01 0.00 -0.03 0.18 25 1 -0.42 -0.09 0.24 0.05 -0.01 -0.02 0.10 -0.06 0.00 26 1 -0.02 0.01 0.01 -0.04 -0.02 -0.02 0.37 -0.40 -0.26 27 1 0.01 0.01 0.05 -0.01 0.00 -0.02 0.17 0.29 -0.50 49 50 51 A A A Frequencies -- 1520.1663 1523.1800 1525.0573 Red. masses -- 1.0633 1.0497 1.0606 Frc consts -- 1.4477 1.4349 1.4534 IR Inten -- 3.6687 8.5946 0.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.03 2 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.03 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 6 -0.04 -0.03 -0.02 0.03 0.02 0.02 0.00 0.01 0.00 5 6 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 0.11 0.10 -0.14 -0.12 -0.02 -0.19 0.01 0.01 0.01 7 1 0.05 -0.15 -0.18 0.11 0.08 0.23 0.00 -0.01 -0.02 8 1 -0.15 -0.06 0.04 0.02 0.35 -0.06 0.00 -0.02 0.00 9 1 0.14 0.13 0.38 -0.14 -0.11 -0.31 0.00 -0.03 -0.05 10 1 0.23 0.34 -0.10 -0.16 -0.28 0.08 -0.03 -0.05 0.01 11 6 0.03 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 12 1 0.05 -0.19 0.08 0.01 -0.11 -0.14 0.00 0.08 0.21 13 1 -0.20 0.25 0.03 0.11 0.09 -0.05 -0.20 -0.01 0.07 14 1 -0.25 -0.05 -0.26 -0.11 -0.05 -0.02 0.06 0.05 -0.07 15 1 -0.07 0.00 0.03 -0.04 -0.03 0.03 0.00 0.02 -0.01 16 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.03 -0.03 0.01 17 1 0.17 -0.07 -0.06 0.23 -0.06 -0.10 0.16 0.42 -0.34 18 1 -0.21 -0.03 0.01 -0.27 -0.01 0.04 0.30 0.30 0.28 19 1 -0.10 0.07 -0.25 -0.14 0.08 -0.34 0.00 -0.28 -0.14 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.04 -0.03 0.01 0.05 -0.03 0.00 -0.04 0.02 22 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 23 1 0.09 0.04 0.06 0.14 0.05 0.08 0.04 0.03 0.04 24 1 -0.06 -0.03 -0.12 -0.11 -0.05 -0.19 -0.04 -0.02 -0.05 25 1 -0.06 0.16 -0.06 -0.10 0.23 -0.08 -0.03 0.08 -0.03 26 1 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.16 -0.22 -0.15 27 1 0.01 0.01 -0.02 0.05 0.02 0.00 0.08 0.15 -0.26 52 53 54 A A A Frequencies -- 1527.8608 1536.6928 1537.1175 Red. masses -- 1.0466 1.0472 1.0496 Frc consts -- 1.4394 1.4570 1.4612 IR Inten -- 0.2089 10.1260 5.3940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 2 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.01 0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.02 6 1 0.04 -0.11 0.48 -0.06 -0.02 -0.07 0.10 0.13 -0.24 7 1 -0.26 0.09 -0.15 0.04 0.05 0.13 0.14 -0.18 -0.13 8 1 0.15 -0.48 0.04 0.04 0.17 -0.03 -0.16 0.05 0.03 9 1 0.04 0.00 0.00 0.00 0.02 0.06 0.02 0.07 0.15 10 1 -0.01 -0.02 0.00 0.01 0.07 -0.02 0.08 0.15 -0.04 11 6 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.01 12 1 -0.03 0.10 -0.07 -0.01 0.15 0.20 -0.03 -0.05 -0.43 13 1 0.15 -0.15 -0.02 -0.18 -0.04 0.06 0.50 -0.18 -0.13 14 1 0.15 0.03 0.16 0.13 0.07 -0.05 0.03 -0.08 0.33 15 1 -0.03 0.02 0.00 0.02 0.01 -0.02 0.06 -0.02 -0.01 16 6 0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.00 17 1 0.12 -0.07 -0.03 -0.20 -0.04 0.14 0.00 0.13 -0.08 18 1 -0.21 -0.03 0.01 0.12 -0.04 -0.07 0.14 0.09 0.08 19 1 -0.09 0.09 -0.19 0.10 0.01 0.28 0.03 -0.10 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 22 6 0.01 -0.02 0.01 0.02 -0.04 -0.01 0.01 -0.01 -0.01 23 1 0.11 0.10 0.11 0.03 0.37 0.32 0.01 0.13 0.11 24 1 -0.13 -0.07 -0.15 -0.28 -0.22 -0.02 -0.08 -0.07 0.02 25 1 -0.08 0.25 -0.10 -0.05 0.44 -0.23 0.00 0.13 -0.08 26 1 0.02 -0.05 -0.03 -0.03 0.05 0.05 -0.01 -0.04 -0.03 27 1 0.05 0.04 -0.05 0.03 -0.02 0.05 0.02 0.02 -0.04 55 56 57 A A A Frequencies -- 1539.5695 1544.8287 1547.3426 Red. masses -- 1.0705 1.0499 1.0558 Frc consts -- 1.4950 1.4763 1.4894 IR Inten -- 2.1599 2.2809 2.5292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 3 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 4 6 -0.01 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.01 6 1 -0.27 -0.21 0.12 -0.07 -0.10 0.20 -0.05 -0.07 0.13 7 1 -0.10 0.33 0.43 -0.14 0.13 0.05 -0.10 0.08 0.03 8 1 0.26 0.31 -0.10 0.10 -0.10 -0.01 0.06 -0.07 0.00 9 1 0.08 0.15 0.36 0.00 -0.02 -0.05 0.00 -0.01 -0.02 10 1 0.11 0.34 -0.11 -0.03 -0.06 0.01 -0.01 -0.03 0.00 11 6 -0.01 0.01 0.00 0.02 0.02 0.02 0.01 0.02 0.02 12 1 -0.01 0.01 -0.05 0.06 -0.35 -0.15 0.05 -0.31 -0.16 13 1 0.09 -0.10 -0.01 0.05 0.20 -0.04 0.07 0.17 -0.05 14 1 0.05 -0.01 0.12 -0.36 -0.14 -0.11 -0.32 -0.13 -0.08 15 1 0.00 0.02 -0.01 -0.04 -0.02 0.03 0.03 -0.02 0.01 16 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 17 1 0.07 0.04 -0.06 0.05 0.09 -0.08 -0.21 0.05 0.09 18 1 -0.03 0.03 0.04 0.12 0.06 0.05 0.24 0.01 -0.03 19 1 -0.03 -0.02 -0.09 0.02 -0.11 -0.02 0.13 -0.06 0.32 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 22 6 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 0.00 0.03 23 1 0.00 -0.07 -0.06 -0.20 0.30 0.19 0.22 -0.20 -0.10 24 1 0.05 0.04 -0.01 -0.02 -0.11 0.43 -0.06 0.04 -0.44 25 1 0.00 -0.07 0.04 0.24 -0.03 -0.10 -0.27 0.16 0.04 26 1 0.03 -0.05 -0.03 -0.04 0.09 0.05 -0.02 -0.07 -0.04 27 1 0.00 0.03 -0.05 0.00 -0.04 0.10 -0.02 0.02 -0.08 58 59 60 A A A Frequencies -- 2961.7357 3037.9567 3040.5641 Red. masses -- 1.0826 1.0646 1.0433 Frc consts -- 5.5949 5.7890 5.6831 IR Inten -- 33.5919 9.2472 26.1894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.02 -0.03 -0.06 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 6 1 0.00 0.01 0.00 -0.02 0.04 0.01 -0.05 0.09 0.03 7 1 0.00 -0.01 0.01 -0.05 -0.08 0.06 -0.05 -0.09 0.06 8 1 0.00 -0.01 -0.03 -0.03 -0.03 -0.24 -0.02 -0.02 -0.16 9 1 0.01 0.00 0.00 0.12 0.25 -0.17 0.02 0.04 -0.03 10 1 -0.01 -0.01 -0.08 0.09 0.14 0.85 0.01 0.02 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.03 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.05 -0.03 -0.02 -0.08 0.00 0.00 -0.01 14 1 0.02 -0.02 -0.01 -0.02 0.05 0.02 0.02 -0.03 -0.01 15 1 0.32 0.28 0.90 0.02 0.01 0.05 0.01 0.01 0.04 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 17 1 -0.03 -0.02 -0.04 -0.07 -0.06 -0.11 0.39 0.31 0.60 18 1 0.00 0.00 0.00 0.01 -0.05 0.05 -0.04 0.28 -0.31 19 1 0.01 0.00 0.00 0.05 0.02 -0.02 -0.32 -0.10 0.10 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.03 26 1 0.00 0.00 0.00 0.01 0.05 -0.05 -0.01 -0.06 0.06 27 1 0.00 0.01 0.00 0.06 -0.10 -0.03 -0.03 0.04 0.01 61 62 63 A A A Frequencies -- 3042.9843 3054.0818 3056.3606 Red. masses -- 1.0383 1.0476 1.0369 Frc consts -- 5.6647 5.7572 5.7067 IR Inten -- 50.3628 8.6228 30.4202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.23 -0.44 -0.13 0.03 -0.05 -0.02 -0.01 0.01 0.00 7 1 0.21 0.38 -0.25 0.01 0.02 -0.01 0.00 0.00 0.00 8 1 0.08 0.09 0.59 0.01 0.01 0.08 -0.01 -0.01 -0.04 9 1 0.04 0.08 -0.05 0.01 0.02 -0.01 0.01 0.02 -0.01 10 1 0.02 0.04 0.25 0.00 0.00 0.02 0.01 0.01 0.06 11 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.02 12 1 -0.07 -0.01 0.00 0.34 0.05 -0.01 -0.26 -0.04 0.01 13 1 0.01 0.01 0.03 -0.15 -0.10 -0.43 0.10 0.07 0.29 14 1 0.02 -0.04 -0.02 -0.15 0.28 0.11 0.12 -0.22 -0.08 15 1 0.02 0.02 0.05 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.06 0.11 0.00 0.00 0.00 0.01 0.01 0.02 18 1 -0.01 0.06 -0.06 0.00 -0.01 0.01 0.00 0.03 -0.03 19 1 -0.06 -0.02 0.02 0.02 0.01 -0.01 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.02 0.00 0.01 0.04 0.01 0.01 23 1 0.00 0.01 -0.01 -0.01 -0.08 0.10 -0.04 -0.24 0.30 24 1 0.01 -0.02 0.00 -0.12 0.18 0.04 -0.29 0.44 0.08 25 1 0.01 0.01 0.02 -0.09 -0.13 -0.24 -0.17 -0.26 -0.47 26 1 0.00 0.02 -0.02 -0.05 -0.37 0.41 0.00 0.00 0.00 27 1 0.02 -0.04 -0.01 -0.15 0.26 0.07 0.01 -0.01 0.00 64 65 66 A A A Frequencies -- 3060.2042 3090.6357 3096.1647 Red. masses -- 1.0513 1.0960 1.1007 Frc consts -- 5.8005 6.1682 6.2167 IR Inten -- 24.8144 1.6580 6.5516 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.00 -0.01 0.00 0.03 -0.08 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 -0.01 -0.01 -0.02 -0.05 0.05 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.05 -0.01 7 1 0.00 0.00 0.00 -0.20 -0.36 0.23 0.03 0.05 -0.03 8 1 -0.01 -0.01 -0.06 0.05 0.06 0.35 -0.01 -0.01 -0.07 9 1 0.02 0.05 -0.03 0.29 0.60 -0.37 -0.02 -0.04 0.02 10 1 0.01 0.02 0.11 -0.03 -0.05 -0.21 0.01 0.01 0.07 11 6 0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 -0.31 -0.05 0.01 0.05 0.01 0.00 0.07 0.01 -0.01 13 1 0.11 0.07 0.31 0.02 0.02 0.06 0.01 0.01 0.03 14 1 0.14 -0.25 -0.10 0.01 -0.02 -0.01 -0.02 0.04 0.02 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 -0.06 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 19 1 0.04 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 23 1 0.02 0.12 -0.14 0.00 -0.01 0.01 -0.02 -0.08 0.11 24 1 0.12 -0.18 -0.03 0.01 -0.02 0.00 0.18 -0.26 -0.05 25 1 0.05 0.07 0.12 -0.01 -0.01 -0.02 -0.09 -0.11 -0.22 26 1 -0.06 -0.41 0.45 0.01 0.04 -0.05 0.06 0.31 -0.36 27 1 -0.21 0.35 0.10 -0.04 0.06 0.02 -0.38 0.60 0.19 67 68 69 A A A Frequencies -- 3107.0903 3108.2476 3114.4340 Red. masses -- 1.1006 1.0961 1.1009 Frc consts -- 6.2602 6.2393 6.2913 IR Inten -- 15.3324 51.2819 49.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 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 0.00 0.00 4 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 0.03 -0.03 5 6 0.02 -0.05 -0.06 0.01 -0.03 -0.03 0.01 0.05 -0.03 6 1 -0.30 0.55 0.16 -0.18 0.33 0.10 0.14 -0.24 -0.08 7 1 -0.01 -0.04 0.00 0.02 0.03 -0.03 -0.23 -0.40 0.26 8 1 0.07 0.07 0.51 0.04 0.03 0.25 0.03 0.04 0.20 9 1 -0.08 -0.17 0.10 -0.01 -0.03 0.02 -0.17 -0.34 0.21 10 1 0.02 0.03 0.18 0.01 0.02 0.09 0.02 0.04 0.18 11 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.04 0.00 -0.02 12 1 0.05 0.01 0.00 -0.15 -0.03 0.01 0.40 0.07 -0.02 13 1 -0.02 -0.01 -0.05 0.01 0.01 0.03 0.09 0.06 0.28 14 1 0.04 -0.08 -0.03 -0.05 0.10 0.04 0.03 -0.08 -0.03 15 1 0.00 0.01 0.01 0.01 0.01 0.03 0.01 0.01 0.04 16 6 0.03 -0.01 0.03 -0.05 0.01 -0.06 -0.01 0.00 0.00 17 1 -0.12 -0.10 -0.18 0.22 0.19 0.34 0.03 0.02 0.05 18 1 -0.02 0.23 -0.23 0.04 -0.44 0.44 0.00 -0.03 0.03 19 1 -0.15 -0.05 0.06 0.29 0.09 -0.11 0.08 0.02 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 23 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 24 1 0.06 -0.09 -0.01 -0.05 0.07 0.01 -0.10 0.14 0.02 25 1 -0.03 -0.04 -0.09 0.03 0.04 0.08 0.06 0.08 0.14 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 27 1 0.00 0.00 0.00 -0.05 0.07 0.02 -0.05 0.08 0.02 70 71 72 A A A Frequencies -- 3116.4450 3120.0118 3126.1291 Red. masses -- 1.1007 1.1002 1.1004 Frc consts -- 6.2986 6.3102 6.3361 IR Inten -- 51.4687 36.2302 45.4762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 5 6 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 0.01 -0.01 6 1 0.06 -0.11 -0.04 -0.10 0.17 0.06 0.02 -0.03 -0.01 7 1 -0.09 -0.15 0.10 0.17 0.29 -0.19 -0.05 -0.09 0.06 8 1 0.01 0.01 0.05 -0.02 -0.02 -0.10 0.01 0.01 0.06 9 1 -0.05 -0.10 0.06 0.08 0.16 -0.10 -0.03 -0.06 0.04 10 1 0.00 0.01 0.02 -0.01 -0.01 -0.06 0.01 0.01 0.04 11 6 0.00 -0.01 -0.01 -0.06 -0.03 -0.04 0.05 -0.05 -0.04 12 1 -0.02 -0.01 0.00 0.59 0.09 -0.04 -0.36 -0.07 0.01 13 1 0.03 0.02 0.07 0.18 0.12 0.54 0.12 0.06 0.29 14 1 -0.03 0.06 0.02 -0.08 0.12 0.04 -0.35 0.67 0.24 15 1 0.00 0.00 0.01 0.01 0.01 0.04 0.01 0.01 0.03 16 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 17 1 0.05 0.04 0.07 0.01 0.00 0.01 -0.05 -0.04 -0.08 18 1 0.02 -0.14 0.14 0.00 -0.01 0.01 0.00 0.06 -0.06 19 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.23 -0.06 0.08 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.05 0.06 0.00 0.00 0.01 0.00 -0.01 -0.01 23 1 0.02 0.11 -0.12 0.01 0.03 -0.04 0.00 -0.02 0.03 24 1 0.31 -0.45 -0.07 0.01 -0.02 0.00 -0.05 0.07 0.01 25 1 -0.20 -0.27 -0.51 -0.02 -0.03 -0.05 0.03 0.04 0.07 26 1 -0.02 -0.09 0.11 -0.01 -0.05 0.06 0.00 -0.02 0.02 27 1 0.18 -0.29 -0.09 0.04 -0.06 -0.02 -0.01 0.02 0.01 73 74 75 A A A Frequencies -- 3141.1904 3143.0074 3724.0434 Red. masses -- 1.1011 1.1017 1.0659 Frc consts -- 6.4014 6.4123 8.7092 IR Inten -- 35.3693 13.7940 5.4076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 1 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 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.03 0.02 0.01 0.05 0.00 0.00 0.00 14 1 -0.07 0.13 0.05 -0.04 0.08 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 -0.04 0.04 -0.04 -0.03 0.02 0.00 0.00 0.00 17 1 0.02 0.02 0.05 0.03 0.02 0.05 0.00 0.00 0.00 18 1 -0.05 0.31 -0.32 -0.03 0.17 -0.18 0.00 0.00 0.00 19 1 0.61 0.17 -0.20 0.44 0.12 -0.15 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.35 0.86 22 6 0.01 -0.03 0.04 -0.01 0.05 -0.05 0.00 0.00 0.00 23 1 0.07 0.31 -0.38 -0.09 -0.44 0.55 0.00 0.00 0.00 24 1 -0.07 0.10 0.03 0.20 -0.29 -0.06 0.00 0.00 0.00 25 1 -0.06 -0.09 -0.15 0.05 0.09 0.13 0.00 0.00 0.00 26 1 0.01 0.07 -0.08 -0.02 -0.08 0.09 0.00 0.00 0.00 27 1 -0.04 0.06 0.02 0.06 -0.09 -0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 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 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 130.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 785.382017 1838.356452 1974.283662 X 0.999958 -0.006631 0.006370 Y 0.006192 0.997750 0.066755 Z -0.006798 -0.066713 0.997749 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11028 0.04711 0.04387 Rotational constants (GHZ): 2.29792 0.98171 0.91412 Zero-point vibrational energy 659054.9 (Joules/Mol) 157.51791 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.72 121.97 147.48 265.10 303.29 (Kelvin) 315.78 330.21 387.69 408.40 441.38 458.63 483.89 491.16 528.18 584.85 698.70 713.77 850.65 1024.12 1135.14 1144.14 1223.13 1307.05 1339.84 1415.24 1433.70 1455.34 1466.16 1500.83 1537.98 1570.83 1637.90 1672.49 1708.58 1748.84 1763.09 1879.01 1890.48 1936.40 1963.71 1988.20 2018.86 2052.28 2058.07 2068.52 2070.02 2081.31 2170.46 2187.18 2191.51 2194.21 2198.25 2210.96 2211.57 2215.09 2222.66 2226.28 4261.27 4370.94 4374.69 4378.17 4394.14 4397.42 4402.95 4446.73 4454.68 4470.40 4472.07 4480.97 4483.86 4489.00 4497.80 4519.47 4522.08 5358.06 Zero-point correction= 0.251021 (Hartree/Particle) Thermal correction to Energy= 0.262924 Thermal correction to Enthalpy= 0.263869 Thermal correction to Gibbs Free Energy= 0.214599 Sum of electronic and zero-point Energies= -390.667355 Sum of electronic and thermal Energies= -390.655451 Sum of electronic and thermal Enthalpies= -390.654507 Sum of electronic and thermal Free Energies= -390.703777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.988 44.690 103.697 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.503 Rotational 0.889 2.981 29.434 Vibrational 163.210 38.728 33.759 Vibration 1 0.599 1.966 4.039 Vibration 2 0.601 1.960 3.777 Vibration 3 0.605 1.947 3.406 Vibration 4 0.631 1.861 2.285 Vibration 5 0.643 1.824 2.037 Vibration 6 0.647 1.811 1.963 Vibration 7 0.652 1.796 1.883 Vibration 8 0.674 1.729 1.600 Vibration 9 0.682 1.704 1.510 Vibration 10 0.697 1.661 1.380 Vibration 11 0.705 1.638 1.316 Vibration 12 0.717 1.603 1.230 Vibration 13 0.721 1.593 1.206 Vibration 14 0.740 1.540 1.092 Vibration 15 0.771 1.456 0.939 Vibration 16 0.842 1.282 0.695 Vibration 17 0.852 1.259 0.668 Vibration 18 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.195669D-98 -98.708478 -227.284669 Total V=0 0.565994D+17 16.752812 38.574774 Vib (Bot) 0.554837-112 -112.255835 -258.478611 Vib (Bot) 1 0.277898D+01 0.443886 1.022084 Vib (Bot) 2 0.242756D+01 0.385170 0.886888 Vib (Bot) 3 0.200121D+01 0.301293 0.693753 Vib (Bot) 4 0.108848D+01 0.036820 0.084781 Vib (Bot) 5 0.941908D+00 -0.025991 -0.059847 Vib (Bot) 6 0.901431D+00 -0.045067 -0.103771 Vib (Bot) 7 0.858373D+00 -0.066324 -0.152717 Vib (Bot) 8 0.717414D+00 -0.144230 -0.332102 Vib (Bot) 9 0.675952D+00 -0.170084 -0.391633 Vib (Bot) 10 0.617538D+00 -0.209336 -0.482015 Vib (Bot) 11 0.590153D+00 -0.229036 -0.527374 Vib (Bot) 12 0.553384D+00 -0.256974 -0.591704 Vib (Bot) 13 0.543456D+00 -0.264835 -0.609806 Vib (Bot) 14 0.496907D+00 -0.303725 -0.699352 Vib (Bot) 15 0.436384D+00 -0.360131 -0.829232 Vib (Bot) 16 0.342735D+00 -0.465042 -1.070798 Vib (Bot) 17 0.332437D+00 -0.478290 -1.101304 Vib (Bot) 18 0.254831D+00 -0.593747 -1.367153 Vib (V=0) 0.160493D+04 3.205455 7.380833 Vib (V=0) 1 0.332360D+01 0.521609 1.201050 Vib (V=0) 2 0.297852D+01 0.474000 1.091426 Vib (V=0) 3 0.256273D+01 0.408703 0.941072 Vib (V=0) 4 0.169783D+01 0.229893 0.529348 Vib (V=0) 5 0.156639D+01 0.194900 0.448775 Vib (V=0) 6 0.153081D+01 0.184923 0.425800 Vib (V=0) 7 0.149338D+01 0.174170 0.401042 Vib (V=0) 8 0.137446D+01 0.138133 0.318062 Vib (V=0) 9 0.134078D+01 0.127358 0.293252 Vib (V=0) 10 0.129458D+01 0.112128 0.258184 Vib (V=0) 11 0.127349D+01 0.104994 0.241758 Vib (V=0) 12 0.124581D+01 0.095452 0.219786 Vib (V=0) 13 0.123847D+01 0.092887 0.213881 Vib (V=0) 14 0.120492D+01 0.080959 0.186416 Vib (V=0) 15 0.116365D+01 0.065822 0.151562 Vib (V=0) 16 0.110619D+01 0.043830 0.100922 Vib (V=0) 17 0.110043D+01 0.041562 0.095700 Vib (V=0) 18 0.106119D+01 0.025795 0.059395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583513D+08 7.766050 17.881991 Rotational 0.604375D+06 5.781307 13.311950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001200 -0.000009065 -0.000000008 2 6 0.000012296 0.000027988 0.000008209 3 6 0.000013427 -0.000012112 -0.000002236 4 6 0.000004322 0.000010438 0.000007315 5 6 -0.000008233 -0.000006050 -0.000009002 6 1 0.000005309 -0.000004181 -0.000005326 7 1 0.000000290 0.000006454 -0.000008433 8 1 0.000006647 -0.000002469 0.000006222 9 1 -0.000008675 -0.000001542 -0.000001081 10 1 0.000006448 0.000001920 -0.000017914 11 6 -0.000004798 0.000008858 -0.000001351 12 1 0.000003230 0.000002036 -0.000003098 13 1 0.000001392 0.000003669 -0.000011834 14 1 -0.000002458 -0.000002021 0.000003411 15 1 -0.000004313 -0.000001760 0.000012008 16 6 -0.000020677 0.000003664 0.000002118 17 1 0.000007060 -0.000007281 0.000008901 18 1 0.000004130 -0.000001318 -0.000001319 19 1 -0.000004542 -0.000005974 0.000003770 20 8 -0.000008546 -0.000012594 -0.000017142 21 1 0.000010438 0.000007594 -0.000003801 22 6 -0.000007903 -0.000004191 0.000004050 23 1 -0.000005858 -0.000010373 0.000008633 24 1 -0.000002731 0.000006899 0.000007423 25 1 -0.000000910 -0.000000025 -0.000001080 26 1 0.000001712 0.000009453 0.000006216 27 1 0.000004142 -0.000008020 0.000005350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027988 RMS 0.000007909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021362 RMS 0.000006113 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 --- 0.00149 0.00221 0.00223 0.00262 0.00332 Eigenvalues --- 0.00374 0.00424 0.00733 0.03551 0.03685 Eigenvalues --- 0.03831 0.04033 0.04111 0.04362 0.04563 Eigenvalues --- 0.04643 0.04693 0.04739 0.04805 0.04813 Eigenvalues --- 0.04857 0.04880 0.05087 0.05260 0.07085 Eigenvalues --- 0.07297 0.07731 0.07799 0.10895 0.11025 Eigenvalues --- 0.12344 0.12438 0.12568 0.12594 0.13343 Eigenvalues --- 0.13814 0.14158 0.14662 0.14942 0.15139 Eigenvalues --- 0.16159 0.16303 0.16500 0.18227 0.19315 Eigenvalues --- 0.19704 0.20838 0.21894 0.22386 0.26679 Eigenvalues --- 0.27426 0.27925 0.28191 0.29193 0.30650 Eigenvalues --- 0.31170 0.31725 0.32982 0.33227 0.33362 Eigenvalues --- 0.33440 0.33649 0.33767 0.33868 0.33988 Eigenvalues --- 0.34123 0.34248 0.34344 0.34527 0.34650 Eigenvalues --- 0.34906 0.34966 0.35135 0.35600 0.49960 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033263 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91382 -0.00002 0.00000 -0.00002 -0.00002 2.91380 R2 2.89855 0.00000 0.00000 0.00002 0.00002 2.89857 R3 2.07313 0.00001 0.00000 0.00002 0.00002 2.07315 R4 2.07043 0.00001 0.00000 0.00002 0.00002 2.07044 R5 2.95744 0.00000 0.00000 0.00001 0.00001 2.95745 R6 2.90801 0.00000 0.00000 0.00002 0.00002 2.90802 R7 2.72653 0.00000 0.00000 0.00005 0.00005 2.72657 R8 2.91996 0.00000 0.00000 0.00000 0.00000 2.91996 R9 2.90753 0.00001 0.00000 0.00002 0.00002 2.90755 R10 2.08741 0.00001 0.00000 0.00004 0.00004 2.08745 R11 2.89863 0.00000 0.00000 -0.00002 -0.00002 2.89861 R12 2.06965 0.00001 0.00000 0.00002 0.00002 2.06967 R13 2.07612 0.00002 0.00000 0.00005 0.00005 2.07617 R14 2.07132 0.00001 0.00000 0.00002 0.00002 2.07134 R15 2.07148 0.00000 0.00000 0.00002 0.00002 2.07150 R16 2.07393 0.00001 0.00000 0.00002 0.00002 2.07395 R17 2.06965 0.00000 0.00000 0.00001 0.00001 2.06966 R18 2.07204 0.00001 0.00000 0.00003 0.00003 2.07207 R19 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 R20 2.07595 0.00001 0.00000 0.00002 0.00002 2.07597 R21 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 R22 2.06623 0.00000 0.00000 0.00001 0.00001 2.06623 R23 1.83492 -0.00001 0.00000 0.00000 0.00000 1.83491 R24 2.06682 0.00001 0.00000 0.00002 0.00002 2.06684 R25 2.07047 0.00001 0.00000 0.00002 0.00002 2.07049 R26 2.07112 0.00000 0.00000 0.00001 0.00001 2.07113 A1 2.00813 -0.00001 0.00000 -0.00008 -0.00008 2.00805 A2 1.89754 0.00000 0.00000 -0.00002 -0.00002 1.89751 A3 1.88232 0.00000 0.00000 -0.00004 -0.00004 1.88228 A4 1.91172 0.00001 0.00000 0.00005 0.00005 1.91177 A5 1.89581 0.00001 0.00000 0.00004 0.00004 1.89585 A6 1.86279 0.00000 0.00000 0.00006 0.00006 1.86285 A7 1.96341 -0.00001 0.00000 -0.00001 -0.00001 1.96340 A8 1.94981 0.00001 0.00000 0.00008 0.00008 1.94989 A9 1.83003 -0.00001 0.00000 -0.00011 -0.00011 1.82992 A10 1.93306 0.00001 0.00000 0.00009 0.00009 1.93315 A11 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A12 1.89054 0.00000 0.00000 -0.00005 -0.00005 1.89049 A13 1.96491 -0.00002 0.00000 -0.00006 -0.00006 1.96485 A14 1.98816 0.00000 0.00000 -0.00007 -0.00007 1.98809 A15 1.82438 0.00000 0.00000 0.00000 0.00000 1.82438 A16 1.94443 0.00002 0.00000 0.00008 0.00008 1.94451 A17 1.86423 0.00000 0.00000 0.00004 0.00004 1.86427 A18 1.86628 0.00000 0.00000 0.00003 0.00003 1.86631 A19 1.98723 0.00001 0.00000 0.00003 0.00003 1.98726 A20 1.89155 -0.00001 0.00000 -0.00008 -0.00008 1.89147 A21 1.91236 0.00000 0.00000 0.00003 0.00003 1.91240 A22 1.90275 0.00000 0.00000 0.00004 0.00004 1.90279 A23 1.90347 0.00000 0.00000 -0.00002 -0.00002 1.90344 A24 1.86236 0.00000 0.00000 0.00000 0.00000 1.86237 A25 1.93491 0.00000 0.00000 0.00002 0.00002 1.93493 A26 1.96059 -0.00001 0.00000 -0.00009 -0.00009 1.96049 A27 1.93890 0.00001 0.00000 0.00008 0.00008 1.93899 A28 1.87252 0.00000 0.00000 0.00001 0.00001 1.87253 A29 1.87662 0.00000 0.00000 -0.00001 -0.00001 1.87661 A30 1.87658 0.00000 0.00000 -0.00001 -0.00001 1.87657 A31 1.93030 0.00000 0.00000 0.00001 0.00001 1.93032 A32 1.94496 0.00000 0.00000 0.00001 0.00001 1.94497 A33 1.96074 -0.00001 0.00000 -0.00006 -0.00006 1.96068 A34 1.87090 0.00000 0.00000 -0.00001 -0.00001 1.87088 A35 1.86914 0.00000 0.00000 0.00001 0.00001 1.86916 A36 1.88376 0.00000 0.00000 0.00003 0.00003 1.88379 A37 1.93100 -0.00001 0.00000 -0.00008 -0.00008 1.93092 A38 1.96214 -0.00001 0.00000 -0.00004 -0.00004 1.96210 A39 1.92045 0.00000 0.00000 -0.00001 -0.00001 1.92044 A40 1.87758 0.00001 0.00000 0.00004 0.00004 1.87762 A41 1.88237 0.00000 0.00000 0.00003 0.00003 1.88240 A42 1.88779 0.00001 0.00000 0.00007 0.00007 1.88786 A43 1.87212 -0.00002 0.00000 -0.00011 -0.00011 1.87201 A44 1.93198 0.00000 0.00000 -0.00001 -0.00001 1.93197 A45 1.95725 -0.00001 0.00000 -0.00006 -0.00006 1.95719 A46 1.92411 0.00000 0.00000 -0.00001 -0.00001 1.92411 A47 1.88691 0.00000 0.00000 0.00003 0.00003 1.88694 A48 1.88826 0.00000 0.00000 0.00004 0.00004 1.88829 A49 1.87292 0.00000 0.00000 0.00002 0.00002 1.87295 D1 3.10325 -0.00001 0.00000 -0.00047 -0.00047 3.10278 D2 -0.99309 0.00000 0.00000 -0.00031 -0.00031 -0.99340 D3 1.05081 0.00000 0.00000 -0.00039 -0.00039 1.05042 D4 -1.02898 -0.00001 0.00000 -0.00047 -0.00047 -1.02945 D5 1.15786 0.00001 0.00000 -0.00031 -0.00031 1.15755 D6 -3.08142 0.00000 0.00000 -0.00040 -0.00040 -3.08182 D7 0.98458 -0.00001 0.00000 -0.00044 -0.00044 0.98415 D8 -3.11176 0.00000 0.00000 -0.00028 -0.00028 -3.11203 D9 -1.06786 0.00000 0.00000 -0.00036 -0.00036 -1.06822 D10 -0.95048 0.00000 0.00000 0.00001 0.00001 -0.95047 D11 1.15840 0.00000 0.00000 0.00000 0.00000 1.15840 D12 -3.03907 0.00000 0.00000 -0.00002 -0.00002 -3.03909 D13 -3.09386 0.00000 0.00000 0.00005 0.00005 -3.09381 D14 -0.98498 0.00000 0.00000 0.00004 0.00004 -0.98494 D15 1.10073 0.00000 0.00000 0.00002 0.00002 1.10076 D16 1.16084 0.00000 0.00000 -0.00007 -0.00007 1.16078 D17 -3.01346 0.00000 0.00000 -0.00008 -0.00008 -3.01354 D18 -0.92775 -0.00001 0.00000 -0.00010 -0.00010 -0.92784 D19 -1.03151 0.00000 0.00000 -0.00008 -0.00008 -1.03159 D20 1.20401 0.00001 0.00000 -0.00009 -0.00009 1.20392 D21 -3.04833 0.00001 0.00000 -0.00009 -0.00009 -3.04843 D22 3.05573 -0.00001 0.00000 -0.00024 -0.00024 3.05549 D23 -0.99194 0.00000 0.00000 -0.00024 -0.00024 -0.99219 D24 1.03890 0.00000 0.00000 -0.00025 -0.00025 1.03865 D25 0.98393 -0.00001 0.00000 -0.00022 -0.00022 0.98371 D26 -3.06374 0.00000 0.00000 -0.00023 -0.00023 -3.06397 D27 -1.03290 0.00000 0.00000 -0.00023 -0.00023 -1.03313 D28 -3.04614 0.00000 0.00000 -0.00003 -0.00003 -3.04617 D29 -0.94653 0.00000 0.00000 -0.00006 -0.00006 -0.94660 D30 1.15873 0.00000 0.00000 -0.00001 -0.00001 1.15872 D31 -0.84260 0.00000 0.00000 0.00008 0.00008 -0.84252 D32 1.25701 0.00000 0.00000 0.00004 0.00004 1.25705 D33 -2.92091 0.00000 0.00000 0.00009 0.00009 -2.92082 D34 1.23003 0.00001 0.00000 0.00009 0.00009 1.23012 D35 -2.95355 0.00000 0.00000 0.00005 0.00005 -2.95350 D36 -0.84828 0.00001 0.00000 0.00011 0.00011 -0.84818 D37 -3.08847 -0.00001 0.00000 -0.00062 -0.00062 -3.08909 D38 1.09412 0.00001 0.00000 -0.00054 -0.00054 1.09358 D39 -1.00439 0.00000 0.00000 -0.00061 -0.00061 -1.00500 D40 -2.74574 0.00000 0.00000 0.00025 0.00025 -2.74550 D41 -0.62524 0.00000 0.00000 0.00026 0.00026 -0.62498 D42 1.40069 0.00000 0.00000 0.00023 0.00023 1.40093 D43 1.27917 0.00001 0.00000 0.00033 0.00033 1.27950 D44 -2.88351 0.00001 0.00000 0.00034 0.00034 -2.88317 D45 -0.85758 0.00000 0.00000 0.00031 0.00031 -0.85727 D46 -0.75304 0.00000 0.00000 0.00023 0.00023 -0.75281 D47 1.36747 0.00000 0.00000 0.00024 0.00024 1.36771 D48 -2.88979 0.00000 0.00000 0.00022 0.00022 -2.88957 D49 3.09471 0.00000 0.00000 0.00023 0.00023 3.09494 D50 -1.10919 0.00001 0.00000 0.00023 0.00023 -1.10896 D51 1.00727 0.00001 0.00000 0.00024 0.00024 1.00750 D52 -0.94252 -0.00001 0.00000 0.00015 0.00015 -0.94237 D53 1.13676 -0.00001 0.00000 0.00015 0.00015 1.13692 D54 -3.02996 -0.00001 0.00000 0.00016 0.00016 -3.02980 D55 1.08844 0.00000 0.00000 0.00025 0.00025 1.08869 D56 -3.11546 0.00000 0.00000 0.00025 0.00025 -3.11521 D57 -0.99901 0.00000 0.00000 0.00026 0.00026 -0.99875 D58 3.11977 0.00000 0.00000 -0.00003 -0.00003 3.11975 D59 -1.06859 0.00000 0.00000 -0.00006 -0.00006 -1.06866 D60 1.03421 0.00000 0.00000 -0.00008 -0.00008 1.03413 D61 1.00550 0.00000 0.00000 0.00002 0.00002 1.00552 D62 3.10032 0.00000 0.00000 -0.00001 -0.00001 3.10030 D63 -1.08006 0.00000 0.00000 -0.00003 -0.00003 -1.08009 D64 -1.02178 0.00000 0.00000 0.00002 0.00002 -1.02176 D65 1.07304 0.00000 0.00000 -0.00002 -0.00002 1.07302 D66 -3.10734 0.00000 0.00000 -0.00004 -0.00004 -3.10738 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-2.234398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = 0.0 ! ! R2 R(1,22) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.565 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5389 -DE/DX = 0.0 ! ! R7 R(2,20) 1.4428 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5452 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5386 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5339 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0952 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0986 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0965 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0945 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0985 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0934 -DE/DX = 0.0 ! ! R23 R(20,21) 0.971 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0937 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0956 -DE/DX = 0.0 ! ! R26 R(22,25) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,22) 115.0574 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.7208 -DE/DX = 0.0 ! ! A3 A(2,1,27) 107.8491 -DE/DX = 0.0 ! ! A4 A(22,1,26) 109.5338 -DE/DX = 0.0 ! ! A5 A(22,1,27) 108.6219 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4952 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.716 -DE/DX = 0.0 ! ! A9 A(1,2,20) 104.8527 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.7563 -DE/DX = 0.0 ! ! A11 A(3,2,20) 108.3981 -DE/DX = 0.0 ! ! A12 A(16,2,20) 108.3199 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5813 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.9132 -DE/DX = 0.0 ! ! A15 A(2,3,15) 104.5294 -DE/DX = 0.0 ! ! A16 A(4,3,11) 111.4079 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.8126 -DE/DX = 0.0 ! ! A18 A(11,3,15) 106.9302 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.86 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.3777 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.5704 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.0197 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.0606 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.7057 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8623 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.3334 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.091 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.2873 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.5226 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.5203 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.5983 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.4379 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.3419 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.1946 -DE/DX = 0.0 ! ! A35 A(12,11,14) 107.094 -DE/DX = 0.0 ! ! A36 A(13,11,14) 107.9314 -DE/DX = 0.0 ! ! A37 A(2,16,17) 110.6379 -DE/DX = 0.0 ! ! A38 A(2,16,18) 112.4222 -DE/DX = 0.0 ! ! A39 A(2,16,19) 110.0339 -DE/DX = 0.0 ! ! A40 A(17,16,18) 107.5776 -DE/DX = 0.0 ! ! A41 A(17,16,19) 107.8516 -DE/DX = 0.0 ! ! A42 A(18,16,19) 108.1626 -DE/DX = 0.0 ! ! A43 A(2,20,21) 107.2645 -DE/DX = 0.0 ! ! A44 A(1,22,23) 110.6942 -DE/DX = 0.0 ! ! A45 A(1,22,24) 112.1423 -DE/DX = 0.0 ! ! A46 A(1,22,25) 110.2436 -DE/DX = 0.0 ! ! A47 A(23,22,24) 108.1121 -DE/DX = 0.0 ! ! A48 A(23,22,25) 108.1891 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.3107 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 177.8032 -DE/DX = 0.0 ! ! D2 D(22,1,2,16) -56.8999 -DE/DX = 0.0 ! ! D3 D(22,1,2,20) 60.2068 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -58.9561 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 66.3407 -DE/DX = 0.0 ! ! D6 D(26,1,2,20) -176.5525 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 56.4126 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) -178.2906 -DE/DX = 0.0 ! ! D9 D(27,1,2,20) -61.1839 -DE/DX = 0.0 ! ! D10 D(2,1,22,23) -54.4585 -DE/DX = 0.0 ! ! D11 D(2,1,22,24) 66.3716 -DE/DX = 0.0 ! ! D12 D(2,1,22,25) -174.1259 -DE/DX = 0.0 ! ! D13 D(26,1,22,23) -177.2654 -DE/DX = 0.0 ! ! D14 D(26,1,22,24) -56.4353 -DE/DX = 0.0 ! ! D15 D(26,1,22,25) 63.0672 -DE/DX = 0.0 ! ! D16 D(27,1,22,23) 66.5114 -DE/DX = 0.0 ! ! D17 D(27,1,22,24) -172.6585 -DE/DX = 0.0 ! ! D18 D(27,1,22,25) -53.156 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -59.101 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 68.9845 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -174.6567 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 175.0804 -DE/DX = 0.0 ! ! D23 D(16,2,3,11) -56.8341 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 59.5247 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 56.375 -DE/DX = 0.0 ! ! D26 D(20,2,3,11) -175.5395 -DE/DX = 0.0 ! ! D27 D(20,2,3,15) -59.1807 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) -174.531 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) -54.2324 -DE/DX = 0.0 ! ! D30 D(1,2,16,19) 66.3906 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) -48.2774 -DE/DX = 0.0 ! ! D32 D(3,2,16,18) 72.0212 -DE/DX = 0.0 ! ! D33 D(3,2,16,19) -167.3558 -DE/DX = 0.0 ! ! D34 D(20,2,16,17) 70.4754 -DE/DX = 0.0 ! ! D35 D(20,2,16,18) -169.226 -DE/DX = 0.0 ! ! D36 D(20,2,16,19) -48.6031 -DE/DX = 0.0 ! ! D37 D(1,2,20,21) -176.9563 -DE/DX = 0.0 ! ! D38 D(3,2,20,21) 62.6882 -DE/DX = 0.0 ! ! D39 D(16,2,20,21) -57.5473 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -157.3196 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -35.8233 -DE/DX = 0.0 ! ! D42 D(2,3,4,10) 80.2538 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) 73.291 -DE/DX = 0.0 ! ! D44 D(11,3,4,9) -165.2128 -DE/DX = 0.0 ! ! D45 D(11,3,4,10) -49.1357 -DE/DX = 0.0 ! ! D46 D(15,3,4,5) -43.1461 -DE/DX = 0.0 ! ! D47 D(15,3,4,9) 78.3501 -DE/DX = 0.0 ! ! D48 D(15,3,4,10) -165.5728 -DE/DX = 0.0 ! ! D49 D(2,3,11,12) 177.3137 -DE/DX = 0.0 ! ! D50 D(2,3,11,13) -63.552 -DE/DX = 0.0 ! ! D51 D(2,3,11,14) 57.7121 -DE/DX = 0.0 ! ! D52 D(4,3,11,12) -54.0025 -DE/DX = 0.0 ! ! D53 D(4,3,11,13) 65.1318 -DE/DX = 0.0 ! ! D54 D(4,3,11,14) -173.6041 -DE/DX = 0.0 ! ! D55 D(15,3,11,12) 62.3628 -DE/DX = 0.0 ! ! D56 D(15,3,11,13) -178.5029 -DE/DX = 0.0 ! ! D57 D(15,3,11,14) -57.2388 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 178.7499 -DE/DX = 0.0 ! ! D59 D(3,4,5,7) -61.226 -DE/DX = 0.0 ! ! D60 D(3,4,5,8) 59.2561 -DE/DX = 0.0 ! ! D61 D(9,4,5,6) 57.6109 -DE/DX = 0.0 ! ! D62 D(9,4,5,7) 177.635 -DE/DX = 0.0 ! ! D63 D(9,4,5,8) -61.8829 -DE/DX = 0.0 ! ! D64 D(10,4,5,6) -58.5437 -DE/DX = 0.0 ! ! D65 D(10,4,5,7) 61.4804 -DE/DX = 0.0 ! ! 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 15 minutes 28.8 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:01:34 2019.