Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385190/Gau-23819.inp" -scrdir="/scratch/webmo-13362/385190/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23820. 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 (3S,4S)-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 H 3 B10 2 A9 1 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 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 C 16 B18 2 A17 1 D16 0 H 19 B19 16 A18 2 D17 0 H 19 B20 16 A19 2 D18 0 H 19 B21 16 A20 2 D19 0 O 2 B22 1 A21 3 D20 0 H 23 B23 2 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54352 B2 1.56293 B3 1.54824 B4 1.53694 B5 1.11508 B6 1.11437 B7 1.11335 B8 1.11521 B9 1.1134 B10 1.11711 B11 1.54248 B12 1.11224 B13 1.11222 B14 1.11351 B15 1.55051 B16 1.11464 B17 1.11572 B18 1.53662 B19 1.11504 B20 1.11365 B21 1.11413 B22 1.41266 B23 0.94159 B24 1.11232 B25 1.11379 B26 1.11152 A1 111.55369 A2 113.49233 A3 115.06144 A4 110.82986 A5 111.24203 A6 112.33204 A7 109.92372 A8 109.87144 A9 106.61537 A10 112.66843 A11 112.20802 A12 112.75247 A13 111.32449 A14 109.96378 A15 109.16417 A16 109.15848 A17 116.33684 A18 110.73477 A19 112.15598 A20 111.58744 A21 107.1926 A22 107.8332 A23 112.13503 A24 111.0741 A25 112.84534 D1 -58.59707 D2 175.4128 D3 -170.43628 D4 -50.91246 D5 70.93497 D6 -61.40999 D7 56.22171 D8 58.74554 D9 175.63547 D10 -176.83384 D11 -59.7283 D12 62.3677 D13 124.38125 D14 168.54725 D15 -74.34265 D16 48.51349 D17 171.50772 D18 -70.06183 D19 52.05666 D20 -118.87754 D21 -177.25219 D22 177.972 D23 -60.97234 D24 60.87804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 estimate D2E/DX2 ! ! R2 R(1,25) 1.1123 estimate D2E/DX2 ! ! R3 R(1,26) 1.1138 estimate D2E/DX2 ! ! R4 R(1,27) 1.1115 estimate D2E/DX2 ! ! R5 R(2,3) 1.5629 estimate D2E/DX2 ! ! R6 R(2,16) 1.5505 estimate D2E/DX2 ! ! R7 R(2,23) 1.4127 estimate D2E/DX2 ! ! R8 R(3,4) 1.5482 estimate D2E/DX2 ! ! R9 R(3,11) 1.1171 estimate D2E/DX2 ! ! R10 R(3,12) 1.5425 estimate D2E/DX2 ! ! R11 R(4,5) 1.5369 estimate D2E/DX2 ! ! R12 R(4,9) 1.1152 estimate D2E/DX2 ! ! R13 R(4,10) 1.1134 estimate D2E/DX2 ! ! R14 R(5,6) 1.1151 estimate D2E/DX2 ! ! R15 R(5,7) 1.1144 estimate D2E/DX2 ! ! R16 R(5,8) 1.1134 estimate D2E/DX2 ! ! R17 R(12,13) 1.1122 estimate D2E/DX2 ! ! R18 R(12,14) 1.1122 estimate D2E/DX2 ! ! R19 R(12,15) 1.1135 estimate D2E/DX2 ! ! R20 R(16,17) 1.1146 estimate D2E/DX2 ! ! R21 R(16,18) 1.1157 estimate D2E/DX2 ! ! R22 R(16,19) 1.5366 estimate D2E/DX2 ! ! R23 R(19,20) 1.115 estimate D2E/DX2 ! ! R24 R(19,21) 1.1137 estimate D2E/DX2 ! ! R25 R(19,22) 1.1141 estimate D2E/DX2 ! ! R26 R(23,24) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,25) 112.135 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.0741 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.8453 estimate D2E/DX2 ! ! A4 A(25,1,26) 108.0836 estimate D2E/DX2 ! ! A5 A(25,1,27) 104.0343 estimate D2E/DX2 ! ! A6 A(26,1,27) 108.3112 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5537 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.9638 estimate D2E/DX2 ! ! A9 A(1,2,23) 107.1926 estimate D2E/DX2 ! ! A10 A(3,2,16) 111.6058 estimate D2E/DX2 ! ! A11 A(3,2,23) 108.6937 estimate D2E/DX2 ! ! A12 A(16,2,23) 107.6442 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.4923 estimate D2E/DX2 ! ! A14 A(2,3,11) 106.6154 estimate D2E/DX2 ! ! A15 A(2,3,12) 112.6684 estimate D2E/DX2 ! ! A16 A(4,3,11) 106.8379 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.9385 estimate D2E/DX2 ! ! A18 A(11,3,12) 106.8407 estimate D2E/DX2 ! ! A19 A(3,4,5) 115.0614 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.9237 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.8714 estimate D2E/DX2 ! ! A22 A(5,4,9) 108.7655 estimate D2E/DX2 ! ! A23 A(5,4,10) 105.7546 estimate D2E/DX2 ! ! A24 A(9,4,10) 107.1116 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.8299 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.242 estimate D2E/DX2 ! ! A27 A(4,5,8) 112.332 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.4846 estimate D2E/DX2 ! ! A29 A(6,5,8) 106.2073 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.497 estimate D2E/DX2 ! ! A31 A(3,12,13) 112.208 estimate D2E/DX2 ! ! A32 A(3,12,14) 112.7525 estimate D2E/DX2 ! ! A33 A(3,12,15) 111.3245 estimate D2E/DX2 ! ! A34 A(13,12,14) 104.0534 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.7061 estimate D2E/DX2 ! ! A36 A(14,12,15) 108.4094 estimate D2E/DX2 ! ! A37 A(2,16,17) 109.1642 estimate D2E/DX2 ! ! A38 A(2,16,18) 109.1585 estimate D2E/DX2 ! ! A39 A(2,16,19) 116.3368 estimate D2E/DX2 ! ! A40 A(17,16,18) 107.3899 estimate D2E/DX2 ! ! A41 A(17,16,19) 106.1445 estimate D2E/DX2 ! ! A42 A(18,16,19) 108.2818 estimate D2E/DX2 ! ! A43 A(16,19,20) 110.7348 estimate D2E/DX2 ! ! A44 A(16,19,21) 112.156 estimate D2E/DX2 ! ! A45 A(16,19,22) 111.5874 estimate D2E/DX2 ! ! A46 A(20,19,21) 106.192 estimate D2E/DX2 ! ! A47 A(20,19,22) 107.2967 estimate D2E/DX2 ! ! A48 A(21,19,22) 108.6098 estimate D2E/DX2 ! ! A49 A(2,23,24) 107.8332 estimate D2E/DX2 ! ! D1 D(25,1,2,3) 177.972 estimate D2E/DX2 ! ! D2 D(25,1,2,16) -57.6467 estimate D2E/DX2 ! ! D3 D(25,1,2,23) 59.0945 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -60.9723 estimate D2E/DX2 ! ! D5 D(26,1,2,16) 63.4089 estimate D2E/DX2 ! ! D6 D(26,1,2,23) -179.8499 estimate D2E/DX2 ! ! D7 D(27,1,2,3) 60.878 estimate D2E/DX2 ! ! D8 D(27,1,2,16) -174.7407 estimate D2E/DX2 ! ! D9 D(27,1,2,23) -57.9995 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -58.5971 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 58.7455 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 175.6355 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 177.9486 estimate D2E/DX2 ! ! D14 D(16,2,3,11) -64.7088 estimate D2E/DX2 ! ! D15 D(16,2,3,12) 52.1811 estimate D2E/DX2 ! ! D16 D(23,2,3,4) 59.3825 estimate D2E/DX2 ! ! D17 D(23,2,3,11) 176.7251 estimate D2E/DX2 ! ! D18 D(23,2,3,12) -66.385 estimate D2E/DX2 ! ! D19 D(1,2,16,17) 168.5472 estimate D2E/DX2 ! ! D20 D(1,2,16,18) -74.3426 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 48.5135 estimate D2E/DX2 ! ! D22 D(3,2,16,17) -67.1016 estimate D2E/DX2 ! ! D23 D(3,2,16,18) 50.0085 estimate D2E/DX2 ! ! D24 D(3,2,16,19) 172.8646 estimate D2E/DX2 ! ! D25 D(23,2,16,17) 52.089 estimate D2E/DX2 ! ! D26 D(23,2,16,18) 169.1991 estimate D2E/DX2 ! ! D27 D(23,2,16,19) -67.9448 estimate D2E/DX2 ! ! D28 D(1,2,23,24) -177.2522 estimate D2E/DX2 ! ! D29 D(3,2,23,24) 62.0397 estimate D2E/DX2 ! ! D30 D(16,2,23,24) -58.9936 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 175.4128 estimate D2E/DX2 ! ! D32 D(2,3,4,9) -61.41 estimate D2E/DX2 ! ! D33 D(2,3,4,10) 56.2217 estimate D2E/DX2 ! ! D34 D(11,3,4,5) 58.1999 estimate D2E/DX2 ! ! D35 D(11,3,4,9) -178.6229 estimate D2E/DX2 ! ! D36 D(11,3,4,10) -60.9912 estimate D2E/DX2 ! ! D37 D(12,3,4,5) -57.3802 estimate D2E/DX2 ! ! D38 D(12,3,4,9) 65.797 estimate D2E/DX2 ! ! D39 D(12,3,4,10) -176.5713 estimate D2E/DX2 ! ! D40 D(2,3,12,13) -176.8338 estimate D2E/DX2 ! ! D41 D(2,3,12,14) -59.7283 estimate D2E/DX2 ! ! D42 D(2,3,12,15) 62.3677 estimate D2E/DX2 ! ! D43 D(4,3,12,13) 55.5006 estimate D2E/DX2 ! ! D44 D(4,3,12,14) 172.6061 estimate D2E/DX2 ! ! D45 D(4,3,12,15) -65.2979 estimate D2E/DX2 ! ! D46 D(11,3,12,13) -60.0778 estimate D2E/DX2 ! ! D47 D(11,3,12,14) 57.0277 estimate D2E/DX2 ! ! D48 D(11,3,12,15) 179.1237 estimate D2E/DX2 ! ! D49 D(3,4,5,6) -170.4363 estimate D2E/DX2 ! ! D50 D(3,4,5,7) -50.9125 estimate D2E/DX2 ! ! D51 D(3,4,5,8) 70.935 estimate D2E/DX2 ! ! D52 D(9,4,5,6) 65.7718 estimate D2E/DX2 ! ! D53 D(9,4,5,7) -174.7044 estimate D2E/DX2 ! ! D54 D(9,4,5,8) -52.857 estimate D2E/DX2 ! ! D55 D(10,4,5,6) -48.9828 estimate D2E/DX2 ! ! D56 D(10,4,5,7) 70.541 estimate D2E/DX2 ! ! D57 D(10,4,5,8) -167.6116 estimate D2E/DX2 ! ! D58 D(2,16,19,20) 171.5077 estimate D2E/DX2 ! ! D59 D(2,16,19,21) -70.0618 estimate D2E/DX2 ! ! D60 D(2,16,19,22) 52.0567 estimate D2E/DX2 ! ! D61 D(17,16,19,20) 49.864 estimate D2E/DX2 ! ! D62 D(17,16,19,21) 168.2944 estimate D2E/DX2 ! ! D63 D(17,16,19,22) -69.5871 estimate D2E/DX2 ! ! D64 D(18,16,19,20) -65.1801 estimate D2E/DX2 ! ! D65 D(18,16,19,21) 53.2503 estimate D2E/DX2 ! ! D66 D(18,16,19,22) 175.3688 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 1.543525 3 6 0 1.453642 0.000000 2.117704 4 6 0 2.299455 -1.211928 1.656320 5 6 0 3.767890 -1.191349 2.109587 6 1 0 4.350743 -1.995335 1.602343 7 1 0 4.253176 -0.219157 1.862297 8 1 0 3.875727 -1.371954 3.202888 9 1 0 1.828716 -2.159802 2.007924 10 1 0 2.326958 -1.252754 0.544005 11 1 0 1.954776 0.915110 1.718492 12 6 0 1.485167 0.108317 3.656048 13 1 0 2.522893 0.164392 4.052357 14 1 0 1.001993 1.036932 4.031870 15 1 0 0.986955 -0.765440 4.133796 16 6 0 -0.822956 1.202740 2.072910 17 1 0 -0.990748 1.077756 3.167739 18 1 0 -0.234612 2.139986 1.930581 19 6 0 -2.212065 1.406057 1.448220 20 1 0 -2.780162 2.193336 1.996654 21 1 0 -2.150781 1.747608 0.390012 22 1 0 -2.819096 0.472585 1.485944 23 8 0 -0.651743 -1.181725 1.961085 24 1 0 -0.694602 -1.170458 2.901633 25 1 0 -1.029696 -0.036462 -0.419112 26 1 0 0.504297 0.908741 -0.400489 27 1 0 0.498511 -0.894840 -0.431543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543525 0.000000 3 C 2.568608 1.562932 0.000000 4 C 3.082152 2.601728 1.548239 0.000000 5 C 4.479583 3.992084 2.602906 1.536936 0.000000 6 H 5.047557 4.786835 3.555299 2.196457 1.115082 7 H 4.648191 4.270732 2.819690 2.201146 1.114366 8 H 5.211718 4.433622 2.987704 2.214071 1.113352 9 H 3.469972 2.867859 2.194875 1.115207 2.169938 10 H 2.698160 2.825450 2.192852 1.113404 2.128638 11 H 2.758947 2.165454 1.117108 2.155681 2.806689 12 C 3.947676 2.584610 1.542475 2.530815 3.048196 13 H 4.776360 3.561777 2.216575 2.772215 2.676268 14 H 4.281962 2.875949 2.223342 3.519093 4.038638 15 H 4.318362 2.875671 2.206428 2.838996 3.465894 16 C 2.533929 1.550513 2.575168 3.969083 5.177728 17 H 3.489657 2.186598 2.870397 4.283979 5.377096 18 H 2.891665 2.187326 2.732171 4.210944 5.210553 19 C 2.994590 2.622844 3.982790 5.220246 6.553151 20 H 4.065299 3.570063 4.769746 6.124881 7.371963 21 H 2.798590 3.001764 4.362445 5.492449 6.828256 22 H 3.221595 2.859013 4.344969 5.391307 6.822463 23 O 2.380566 1.412657 2.419432 2.967047 4.422137 24 H 3.204983 1.922733 2.568943 3.242977 4.532285 25 H 1.112321 2.216652 3.550174 4.095411 5.544810 26 H 1.113785 2.204386 2.840487 3.456920 4.621894 27 H 1.111522 2.224892 2.865602 2.775449 4.151397 6 7 8 9 10 6 H 0.000000 7 H 1.797749 0.000000 8 H 1.782130 1.807924 0.000000 9 H 2.559720 3.108909 2.497778 0.000000 10 H 2.401502 2.552750 3.079375 1.792775 0.000000 11 H 3.771582 2.567076 3.335287 3.091075 2.493505 12 C 4.105433 3.314612 2.848041 2.824660 3.499420 13 H 3.742730 2.817331 2.216330 3.172297 3.788829 14 H 5.129461 4.105483 3.840350 3.872846 4.377602 15 H 4.385883 4.015760 3.095070 2.678085 3.862600 16 C 6.100515 5.275724 5.475721 4.282789 4.276559 17 H 6.358135 5.557418 5.448385 4.447059 4.829330 18 H 6.183373 5.070548 5.554041 4.769852 4.471568 19 C 7.393489 6.679230 6.917906 5.418167 5.337566 20 H 8.279508 7.436802 7.646382 6.339693 6.329961 21 H 7.599289 6.859042 7.345934 5.807056 5.392220 22 H 7.583586 7.115981 7.153383 5.366944 5.508713 23 O 5.080898 4.999452 4.698537 2.666741 3.299367 24 H 5.274854 5.144482 4.584677 2.853884 3.833406 25 H 6.072281 5.757338 6.242243 4.309246 3.697849 26 H 5.219209 4.521775 5.436215 4.119527 2.980977 27 H 4.493048 4.451489 4.984206 3.052962 2.103097 11 12 13 14 15 11 H 0.000000 12 C 2.150714 0.000000 13 H 2.516597 1.112241 0.000000 14 H 2.504866 1.112216 1.753534 0.000000 15 H 3.097518 1.113512 1.797311 1.805315 0.000000 16 C 2.814985 3.005249 4.023814 2.682435 3.375909 17 H 3.286775 2.703408 3.736637 2.172420 2.870879 18 H 2.517683 3.172153 4.001092 2.676067 3.845501 19 C 4.204360 4.497572 5.544645 4.140250 4.707594 20 H 4.912319 5.029307 6.038619 4.447929 5.245274 21 H 4.394715 5.155035 6.145126 4.869104 5.493334 22 H 4.799976 4.834121 5.934501 4.626116 4.798943 23 O 3.354029 3.017200 4.032836 3.456217 2.753053 24 H 3.573321 2.637385 3.668551 3.004737 2.123652 25 H 3.792349 4.790869 5.714479 5.009110 5.032620 26 H 2.567881 4.249504 4.945364 4.462056 4.857529 27 H 3.165324 4.322987 5.032440 4.889508 4.593217 16 17 18 19 20 16 C 0.000000 17 H 1.114641 0.000000 18 H 1.115722 1.797396 0.000000 19 C 1.536620 2.134511 2.163710 0.000000 20 H 2.194938 2.412045 2.546966 1.115044 0.000000 21 H 2.211820 3.083852 2.489783 1.113650 1.782160 22 H 2.205047 2.556857 3.107649 1.114128 1.795362 23 O 2.393219 2.583833 3.347939 3.065005 3.990297 24 H 2.517007 2.283195 3.480455 3.324685 4.060007 25 H 2.790795 3.756128 3.300021 2.639278 3.724521 26 H 2.822364 3.872464 2.737853 3.323202 4.264288 27 H 3.523975 4.366217 3.915005 4.021798 5.116901 21 22 23 24 25 21 H 0.000000 22 H 1.809253 0.000000 23 O 3.646420 2.767657 0.000000 24 H 4.116285 3.035991 0.941591 0.000000 25 H 2.257082 2.662766 2.668298 3.524994 0.000000 26 H 2.894483 3.846272 3.359094 4.082210 1.801913 27 H 3.830957 4.068553 2.670216 3.550992 1.752822 26 27 26 H 0.000000 27 H 1.803858 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 -0.890867 -1.689441 -0.382724 2 6 0 -0.628426 -0.239036 0.075448 3 6 0 0.791728 0.251146 -0.355415 4 6 0 1.941658 -0.623652 0.200852 5 6 0 3.346920 -0.240585 -0.289733 6 1 0 4.095358 -1.010688 0.010583 7 1 0 3.378301 -0.158506 -1.400629 8 1 0 3.699301 0.721619 0.145634 9 1 0 1.932040 -0.599926 1.315764 10 1 0 1.793014 -1.683692 -0.105560 11 1 0 0.833309 0.170499 -1.468832 12 6 0 1.040958 1.732482 -0.005049 13 1 0 2.031236 2.088735 -0.364928 14 1 0 0.313677 2.418130 -0.492874 15 1 0 0.999731 1.900903 1.094881 16 6 0 -1.742520 0.695757 -0.462180 17 1 0 -1.661707 1.687689 0.039783 18 1 0 -1.586299 0.861070 -1.554472 19 6 0 -3.189529 0.225128 -0.247997 20 1 0 -3.911213 1.027748 -0.527811 21 1 0 -3.443013 -0.655058 -0.881429 22 1 0 -3.381966 -0.036560 0.817726 23 8 0 -0.702967 -0.226789 1.486084 24 1 0 -0.586308 0.662306 1.773302 25 1 0 -1.885142 -2.060717 -0.049815 26 1 0 -0.844214 -1.773563 -1.492347 27 1 0 -0.171894 -2.416472 0.053148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7700837 0.9267440 0.8326721 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 510.3859724611 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= 2.65D-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) = -390.909332157 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -- -19.13230 -10.23717 -10.18744 -10.18216 -10.18131 Alpha occ. eigenvalues -- -10.17740 -10.17609 -10.17528 -10.17323 -1.02345 Alpha occ. eigenvalues -- -0.80480 -0.76629 -0.71707 -0.71147 -0.63949 Alpha occ. eigenvalues -- -0.62710 -0.57205 -0.55342 -0.47924 -0.46361 Alpha occ. eigenvalues -- -0.45560 -0.44710 -0.41916 -0.41238 -0.39032 Alpha occ. eigenvalues -- -0.38076 -0.37469 -0.36852 -0.35776 -0.35488 Alpha occ. eigenvalues -- -0.35184 -0.33534 -0.33077 -0.31696 -0.31415 Alpha occ. eigenvalues -- -0.29409 -0.25505 Alpha virt. eigenvalues -- 0.06623 0.09717 0.10311 0.11548 0.12740 Alpha virt. eigenvalues -- 0.13652 0.14993 0.15493 0.15992 0.16731 Alpha virt. eigenvalues -- 0.16887 0.17084 0.17515 0.18473 0.19983 Alpha virt. eigenvalues -- 0.20547 0.21235 0.21747 0.23567 0.24044 Alpha virt. eigenvalues -- 0.24843 0.26881 0.27185 0.28996 0.30208 Alpha virt. eigenvalues -- 0.30831 0.49559 0.50990 0.52794 0.53049 Alpha virt. eigenvalues -- 0.55103 0.56250 0.58468 0.59502 0.60703 Alpha virt. eigenvalues -- 0.61934 0.62055 0.64838 0.67473 0.67954 Alpha virt. eigenvalues -- 0.68938 0.70938 0.76631 0.76701 0.81558 Alpha virt. eigenvalues -- 0.82157 0.82935 0.84672 0.85820 0.86683 Alpha virt. eigenvalues -- 0.86916 0.87692 0.88455 0.90137 0.90233 Alpha virt. eigenvalues -- 0.90700 0.91260 0.93111 0.93927 0.94288 Alpha virt. eigenvalues -- 0.94526 0.96404 0.97699 0.99435 1.00054 Alpha virt. eigenvalues -- 1.02555 1.03394 1.05529 1.09676 1.11813 Alpha virt. eigenvalues -- 1.14243 1.19873 1.30388 1.30430 1.32761 Alpha virt. eigenvalues -- 1.37983 1.43572 1.46522 1.51528 1.53205 Alpha virt. eigenvalues -- 1.59665 1.62793 1.64498 1.68912 1.74969 Alpha virt. eigenvalues -- 1.75711 1.78085 1.83258 1.84909 1.87885 Alpha virt. eigenvalues -- 1.89837 1.92330 1.94158 1.95509 1.96529 Alpha virt. eigenvalues -- 1.98518 1.99114 2.03010 2.07180 2.07935 Alpha virt. eigenvalues -- 2.08215 2.12331 2.15209 2.17827 2.22663 Alpha virt. eigenvalues -- 2.25374 2.25673 2.28186 2.29731 2.32046 Alpha virt. eigenvalues -- 2.33209 2.33797 2.36654 2.39547 2.47624 Alpha virt. eigenvalues -- 2.48001 2.51986 2.56878 2.62204 2.66889 Alpha virt. eigenvalues -- 2.68170 2.78433 2.83659 2.83752 2.99296 Alpha virt. eigenvalues -- 3.86134 4.11990 4.18635 4.25734 4.29224 Alpha virt. eigenvalues -- 4.40734 4.44529 4.55141 4.70089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192023 0.381039 -0.058191 -0.010056 0.000181 0.000000 2 C 0.381039 4.626630 0.366102 -0.032614 0.003268 -0.000071 3 C -0.058191 0.366102 5.024102 0.379102 -0.036826 0.003639 4 C -0.010056 -0.032614 0.379102 5.015762 0.354344 -0.028184 5 C 0.000181 0.003268 -0.036826 0.354344 5.101106 0.370359 6 H 0.000000 -0.000071 0.003639 -0.028184 0.370359 0.582999 7 H -0.000009 0.000036 -0.004474 -0.036195 0.370835 -0.030567 8 H -0.000004 -0.000049 -0.004847 -0.031759 0.373052 -0.032103 9 H -0.000577 -0.006793 -0.036459 0.367729 -0.039817 -0.001046 10 H 0.002135 -0.005638 -0.035090 0.372708 -0.042637 -0.004823 11 H -0.003357 -0.033835 0.344632 -0.044271 -0.004835 -0.000011 12 C 0.004969 -0.032701 0.354484 -0.056686 -0.005721 0.000230 13 H -0.000088 0.003694 -0.025092 -0.006876 0.002741 -0.000061 14 H 0.000026 -0.005846 -0.027814 0.004909 0.000118 -0.000001 15 H 0.000093 -0.005563 -0.039735 -0.004538 -0.000312 -0.000023 16 C -0.067199 0.373825 -0.057713 0.004628 -0.000070 0.000001 17 H 0.005653 -0.028603 -0.008927 -0.000072 0.000000 0.000000 18 H -0.001486 -0.032227 0.000873 -0.000067 -0.000009 0.000000 19 C -0.008351 -0.028577 0.004296 -0.000095 0.000001 0.000000 20 H 0.000303 0.003536 -0.000076 0.000001 0.000000 0.000000 21 H 0.002345 -0.005810 -0.000046 -0.000002 0.000000 0.000000 22 H -0.001752 -0.005986 0.000373 -0.000001 0.000000 0.000000 23 O -0.056622 0.237140 -0.058807 -0.003850 0.000220 0.000002 24 H 0.008630 -0.025323 -0.007932 -0.000327 -0.000041 0.000000 25 H 0.359882 -0.020794 0.004535 0.000207 -0.000002 0.000000 26 H 0.358991 -0.028692 -0.001189 -0.000105 -0.000033 0.000000 27 H 0.360127 -0.021906 -0.007169 0.000803 -0.000091 0.000007 7 8 9 10 11 12 1 C -0.000009 -0.000004 -0.000577 0.002135 -0.003357 0.004969 2 C 0.000036 -0.000049 -0.006793 -0.005638 -0.033835 -0.032701 3 C -0.004474 -0.004847 -0.036459 -0.035090 0.344632 0.354484 4 C -0.036195 -0.031759 0.367729 0.372708 -0.044271 -0.056686 5 C 0.370835 0.373052 -0.039817 -0.042637 -0.004835 -0.005721 6 H -0.030567 -0.032103 -0.001046 -0.004823 -0.000011 0.000230 7 H 0.587955 -0.031594 0.004929 -0.002845 0.005904 -0.000849 8 H -0.031594 0.582518 -0.005070 0.005042 -0.000140 0.001382 9 H 0.004929 -0.005070 0.596517 -0.033730 0.006260 -0.007055 10 H -0.002845 0.005042 -0.033730 0.606905 -0.003825 0.005422 11 H 0.005904 -0.000140 0.006260 -0.003825 0.660870 -0.045155 12 C -0.000849 0.001382 -0.007055 0.005422 -0.045155 5.174630 13 H 0.000875 0.002612 -0.000031 0.000060 -0.003094 0.370410 14 H -0.000054 -0.000083 -0.000041 -0.000154 -0.003496 0.365956 15 H 0.000112 0.000407 0.005145 -0.000034 0.006352 0.359046 16 C -0.000005 0.000000 0.000307 0.000034 -0.001600 -0.010913 17 H 0.000000 0.000000 -0.000007 0.000000 0.000128 0.001762 18 H 0.000002 0.000000 -0.000013 -0.000006 0.002701 -0.000717 19 C 0.000000 0.000000 -0.000001 -0.000001 -0.000134 0.000286 20 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000001 22 H 0.000000 0.000000 -0.000002 0.000000 -0.000012 -0.000024 23 O -0.000002 0.000001 0.010913 -0.000171 0.004052 -0.005205 24 H 0.000001 -0.000003 -0.000068 0.000021 0.000047 0.006164 25 H 0.000000 0.000000 -0.000040 -0.000084 -0.000100 -0.000126 26 H 0.000004 0.000000 0.000047 0.000290 0.002828 -0.000012 27 H 0.000010 0.000001 0.000921 0.004472 0.000330 -0.000014 13 14 15 16 17 18 1 C -0.000088 0.000026 0.000093 -0.067199 0.005653 -0.001486 2 C 0.003694 -0.005846 -0.005563 0.373825 -0.028603 -0.032227 3 C -0.025092 -0.027814 -0.039735 -0.057713 -0.008927 0.000873 4 C -0.006876 0.004909 -0.004538 0.004628 -0.000072 -0.000067 5 C 0.002741 0.000118 -0.000312 -0.000070 0.000000 -0.000009 6 H -0.000061 -0.000001 -0.000023 0.000001 0.000000 0.000000 7 H 0.000875 -0.000054 0.000112 -0.000005 0.000000 0.000002 8 H 0.002612 -0.000083 0.000407 0.000000 0.000000 0.000000 9 H -0.000031 -0.000041 0.005145 0.000307 -0.000007 -0.000013 10 H 0.000060 -0.000154 -0.000034 0.000034 0.000000 -0.000006 11 H -0.003094 -0.003496 0.006352 -0.001600 0.000128 0.002701 12 C 0.370410 0.365956 0.359046 -0.010913 0.001762 -0.000717 13 H 0.561913 -0.032325 -0.028975 0.000211 0.000035 -0.000050 14 H -0.032325 0.575834 -0.031476 0.003012 0.002086 0.001074 15 H -0.028975 -0.031476 0.603412 -0.000853 0.000566 0.000059 16 C 0.000211 0.003012 -0.000853 5.119182 0.361524 0.345414 17 H 0.000035 0.002086 0.000566 0.361524 0.621160 -0.031720 18 H -0.000050 0.001074 0.000059 0.345414 -0.031720 0.626784 19 C -0.000003 -0.000062 -0.000037 0.356171 -0.044608 -0.038798 20 H 0.000000 0.000006 0.000000 -0.027694 -0.004806 -0.002124 21 H 0.000000 -0.000002 0.000000 -0.031750 0.005013 -0.004748 22 H 0.000000 0.000006 -0.000008 -0.035386 -0.002609 0.005270 23 O 0.000095 0.000064 0.004364 -0.054455 -0.003839 0.004247 24 H -0.000175 -0.000211 0.007325 -0.005951 0.006859 -0.000013 25 H 0.000002 -0.000002 0.000000 -0.009410 0.000008 0.000292 26 H -0.000002 -0.000011 0.000001 -0.000713 -0.000002 0.001400 27 H -0.000002 -0.000001 0.000004 0.005368 -0.000156 -0.000159 19 20 21 22 23 24 1 C -0.008351 0.000303 0.002345 -0.001752 -0.056622 0.008630 2 C -0.028577 0.003536 -0.005810 -0.005986 0.237140 -0.025323 3 C 0.004296 -0.000076 -0.000046 0.000373 -0.058807 -0.007932 4 C -0.000095 0.000001 -0.000002 -0.000001 -0.003850 -0.000327 5 C 0.000001 0.000000 0.000000 0.000000 0.000220 -0.000041 6 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000003 9 H -0.000001 0.000000 0.000000 -0.000002 0.010913 -0.000068 10 H -0.000001 0.000000 0.000000 0.000000 -0.000171 0.000021 11 H -0.000134 -0.000001 -0.000015 -0.000012 0.004052 0.000047 12 C 0.000286 0.000001 -0.000001 -0.000024 -0.005205 0.006164 13 H -0.000003 0.000000 0.000000 0.000000 0.000095 -0.000175 14 H -0.000062 0.000006 -0.000002 0.000006 0.000064 -0.000211 15 H -0.000037 0.000000 0.000000 -0.000008 0.004364 0.007325 16 C 0.356171 -0.027694 -0.031750 -0.035386 -0.054455 -0.005951 17 H -0.044608 -0.004806 0.005013 -0.002609 -0.003839 0.006859 18 H -0.038798 -0.002124 -0.004748 0.005270 0.004247 -0.000013 19 C 5.095921 0.368063 0.374571 0.370815 -0.004841 -0.000277 20 H 0.368063 0.590885 -0.032558 -0.030964 0.000003 -0.000034 21 H 0.374571 -0.032558 0.576879 -0.028758 0.000055 0.000014 22 H 0.370815 -0.030964 -0.028758 0.562575 0.010087 -0.000021 23 O -0.004841 0.000003 0.000055 0.010087 8.320834 0.233263 24 H -0.000277 -0.000034 0.000014 -0.000021 0.233263 0.386755 25 H 0.002776 0.000003 0.001464 0.001828 0.000687 -0.000134 26 H -0.000493 -0.000034 0.000651 0.000105 0.003033 -0.000293 27 H 0.000168 -0.000003 -0.000053 -0.000075 0.000418 -0.000147 25 26 27 1 C 0.359882 0.358991 0.360127 2 C -0.020794 -0.028692 -0.021906 3 C 0.004535 -0.001189 -0.007169 4 C 0.000207 -0.000105 0.000803 5 C -0.000002 -0.000033 -0.000091 6 H 0.000000 0.000000 0.000007 7 H 0.000000 0.000004 0.000010 8 H 0.000000 0.000000 0.000001 9 H -0.000040 0.000047 0.000921 10 H -0.000084 0.000290 0.004472 11 H -0.000100 0.002828 0.000330 12 C -0.000126 -0.000012 -0.000014 13 H 0.000002 -0.000002 -0.000002 14 H -0.000002 -0.000011 -0.000001 15 H 0.000000 0.000001 0.000004 16 C -0.009410 -0.000713 0.005368 17 H 0.000008 -0.000002 -0.000156 18 H 0.000292 0.001400 -0.000159 19 C 0.002776 -0.000493 0.000168 20 H 0.000003 -0.000034 -0.000003 21 H 0.001464 0.000651 -0.000053 22 H 0.001828 0.000105 -0.000075 23 O 0.000687 0.003033 0.000418 24 H -0.000134 -0.000293 -0.000147 25 H 0.563074 -0.028251 -0.031786 26 H -0.028251 0.585122 -0.028161 27 H -0.031786 -0.028161 0.562016 Mulliken charges: 1 1 C -0.468707 2 C 0.325759 3 C -0.071749 4 C -0.244495 5 C -0.445832 6 H 0.139655 7 H 0.135933 8 H 0.140637 9 H 0.137982 10 H 0.131949 11 H 0.109780 12 C -0.479562 13 H 0.154126 14 H 0.148486 15 H 0.124668 16 C -0.265965 17 H 0.120555 18 H 0.124019 19 C -0.446790 20 H 0.135495 21 H 0.142750 22 H 0.154541 23 O -0.641686 24 H 0.391872 25 H 0.155974 26 H 0.135520 27 H 0.155082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022130 2 C 0.325759 3 C 0.038031 4 C 0.025437 5 C -0.029607 12 C -0.052282 16 C -0.021390 19 C -0.014004 23 O -0.249814 Electronic spatial extent (au): = 1604.6432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2142 Y= 1.0910 Z= -0.7661 Tot= 1.3502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6937 YY= -58.7160 ZZ= -60.4132 XY= -0.8533 XZ= 1.0324 YZ= 2.9190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7527 YY= 1.2250 ZZ= -0.4722 XY= -0.8533 XZ= 1.0324 YZ= 2.9190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0059 YYY= -2.2369 ZZZ= 6.1251 XYY= -1.7780 XXY= -0.3280 XXZ= 2.6074 XZZ= -0.0008 YZZ= 5.4013 YYZ= 3.4769 XYZ= -2.0640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1545.3434 YYYY= -452.0323 ZZZZ= -220.0608 XXXY= -3.2946 XXXZ= 1.4254 YYYX= -2.3488 YYYZ= -2.5738 ZZZX= -3.9936 ZZZY= 11.9006 XXYY= -320.7692 XXZZ= -292.6912 YYZZ= -111.9885 XXYZ= -0.3220 YYXZ= -2.0494 ZZXY= -2.4459 N-N= 5.103859724611D+02 E-N=-1.926979008506D+03 KE= 3.867989732114D+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 -0.001661090 -0.005406988 -0.013042254 2 6 0.001231411 0.007307670 -0.002839935 3 6 0.013161734 0.011895592 -0.001330109 4 6 0.000029219 -0.009613797 -0.009087920 5 6 0.009666475 -0.001491792 0.005368011 6 1 -0.006821633 0.008581137 0.004194374 7 1 -0.003803059 -0.009193039 0.003304979 8 1 -0.000182653 0.003745128 -0.010666413 9 1 0.002331302 0.010039934 -0.005219570 10 1 -0.004500486 -0.000289857 0.010837679 11 1 -0.004127509 -0.006973171 0.003164448 12 6 0.000701370 0.007485998 0.011953995 13 1 -0.009871434 -0.004615529 -0.006205579 14 1 0.001552872 -0.010320536 -0.004801990 15 1 0.005316448 0.007399268 -0.002327482 16 6 0.000167340 0.014514039 0.005234389 17 1 0.006165200 0.001524488 -0.009476005 18 1 -0.004568682 -0.008120199 0.004139085 19 6 -0.010801248 0.002227927 -0.006335531 20 1 0.006981374 -0.008292277 -0.004198347 21 1 -0.001200366 -0.005117906 0.010504464 22 1 0.007446253 0.009082565 -0.001326213 23 8 -0.008105787 -0.017871610 -0.031799318 24 1 -0.001935422 0.000261875 0.028893672 25 1 0.009363403 0.002980313 0.008251536 26 1 -0.004864434 -0.009050971 0.004922659 27 1 -0.001670598 0.009311736 0.007887377 ------------------------------------------------------------------- Cartesian Forces: Max 0.031799318 RMS 0.008540735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028954975 RMS 0.005157024 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 --- 0.00277 0.00282 0.01524 0.03099 0.03153 Eigenvalues --- 0.03245 0.04168 0.04640 0.04702 0.04711 Eigenvalues --- 0.04973 0.05167 0.05190 0.05257 0.05273 Eigenvalues --- 0.05289 0.05294 0.05479 0.05490 0.06041 Eigenvalues --- 0.06477 0.08661 0.08855 0.12445 0.12582 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 0.16288 0.16412 Eigenvalues --- 0.16997 0.17603 0.21981 0.22023 0.26580 Eigenvalues --- 0.27608 0.27801 0.28209 0.28301 0.28792 Eigenvalues --- 0.28820 0.31859 0.32002 0.32055 0.32068 Eigenvalues --- 0.32072 0.32114 0.32142 0.32167 0.32203 Eigenvalues --- 0.32217 0.32231 0.32242 0.32248 0.32356 Eigenvalues --- 0.32364 0.32367 0.32439 0.43586 0.59629 RFO step: Lambda=-1.23728544D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03670256 RMS(Int)= 0.00055726 Iteration 2 RMS(Cart)= 0.00074338 RMS(Int)= 0.00017506 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91684 -0.00802 0.00000 -0.02724 -0.02724 2.88960 R2 2.10198 -0.01187 0.00000 -0.03535 -0.03535 2.06663 R3 2.10475 -0.01136 0.00000 -0.03397 -0.03397 2.07078 R4 2.10047 -0.01131 0.00000 -0.03357 -0.03357 2.06690 R5 2.95351 0.00291 0.00000 0.01046 0.01046 2.96397 R6 2.93004 0.00179 0.00000 0.00622 0.00622 2.93626 R7 2.66954 0.01850 0.00000 0.04128 0.04128 2.71082 R8 2.92575 -0.00280 0.00000 -0.00965 -0.00965 2.91610 R9 2.11103 -0.00869 0.00000 -0.02627 -0.02627 2.08476 R10 2.91486 -0.00143 0.00000 -0.00484 -0.00484 2.91002 R11 2.90439 -0.00042 0.00000 -0.00140 -0.00140 2.90298 R12 2.10744 -0.01116 0.00000 -0.03352 -0.03352 2.07391 R13 2.10403 -0.01093 0.00000 -0.03264 -0.03264 2.07139 R14 2.10720 -0.01166 0.00000 -0.03501 -0.03501 2.07219 R15 2.10585 -0.01041 0.00000 -0.03119 -0.03119 2.07465 R16 2.10393 -0.01110 0.00000 -0.03314 -0.03314 2.07079 R17 2.10183 -0.01165 0.00000 -0.03468 -0.03468 2.06715 R18 2.10178 -0.01091 0.00000 -0.03248 -0.03248 2.06931 R19 2.10423 -0.00919 0.00000 -0.02744 -0.02744 2.07679 R20 2.10637 -0.01041 0.00000 -0.03121 -0.03121 2.07516 R21 2.10841 -0.00976 0.00000 -0.02935 -0.02935 2.07906 R22 2.90379 -0.00192 0.00000 -0.00639 -0.00639 2.89740 R23 2.10713 -0.01148 0.00000 -0.03445 -0.03445 2.07267 R24 2.10449 -0.01162 0.00000 -0.03472 -0.03472 2.06977 R25 2.10540 -0.01171 0.00000 -0.03507 -0.03507 2.07033 R26 1.77935 0.02895 0.00000 0.04757 0.04757 1.82692 A1 1.95713 -0.00448 0.00000 -0.02319 -0.02328 1.93385 A2 1.93861 0.00002 0.00000 -0.00478 -0.00494 1.93367 A3 1.96952 -0.00408 0.00000 -0.02156 -0.02166 1.94786 A4 1.88642 0.00187 0.00000 0.00701 0.00687 1.89329 A5 1.81574 0.00577 0.00000 0.04263 0.04260 1.85834 A6 1.89039 0.00156 0.00000 0.00408 0.00392 1.89431 A7 1.94698 -0.00067 0.00000 -0.02018 -0.02013 1.92685 A8 1.91923 0.00265 0.00000 0.00168 0.00153 1.92076 A9 1.87086 -0.00517 0.00000 -0.03999 -0.03961 1.83125 A10 1.94789 -0.00392 0.00000 -0.01720 -0.01793 1.92996 A11 1.89706 0.00436 0.00000 0.04048 0.04007 1.93713 A12 1.87875 0.00286 0.00000 0.03703 0.03690 1.91565 A13 1.98081 -0.00381 0.00000 -0.02466 -0.02464 1.95618 A14 1.86079 0.00087 0.00000 0.00259 0.00260 1.86339 A15 1.96643 0.00065 0.00000 0.00123 0.00128 1.96772 A16 1.86467 0.00061 0.00000 0.00648 0.00639 1.87106 A17 1.91879 0.00264 0.00000 0.01277 0.01269 1.93147 A18 1.86472 -0.00088 0.00000 0.00316 0.00308 1.86781 A19 2.00820 -0.00156 0.00000 -0.00266 -0.00259 2.00561 A20 1.91853 -0.00092 0.00000 -0.01504 -0.01511 1.90343 A21 1.91762 -0.00130 0.00000 -0.01233 -0.01247 1.90515 A22 1.89832 0.00206 0.00000 0.01711 0.01707 1.91538 A23 1.84577 0.00313 0.00000 0.03098 0.03094 1.87671 A24 1.86945 -0.00129 0.00000 -0.01772 -0.01824 1.85121 A25 1.93435 -0.00184 0.00000 -0.00923 -0.00923 1.92512 A26 1.94154 0.00121 0.00000 0.00450 0.00449 1.94603 A27 1.96056 0.00155 0.00000 0.01006 0.01006 1.97063 A28 1.87596 0.00004 0.00000 -0.00185 -0.00185 1.87411 A29 1.85367 0.00083 0.00000 0.00953 0.00954 1.86321 A30 1.89363 -0.00188 0.00000 -0.01342 -0.01343 1.88020 A31 1.95840 -0.00357 0.00000 -0.02012 -0.02013 1.93827 A32 1.96790 -0.00123 0.00000 -0.00144 -0.00140 1.96650 A33 1.94298 0.00265 0.00000 0.00911 0.00907 1.95205 A34 1.81607 0.00413 0.00000 0.03571 0.03577 1.85184 A35 1.87983 -0.00096 0.00000 -0.01605 -0.01614 1.86369 A36 1.89210 -0.00096 0.00000 -0.00644 -0.00644 1.88567 A37 1.90527 -0.00150 0.00000 -0.02098 -0.02088 1.88439 A38 1.90517 0.00164 0.00000 0.00990 0.00992 1.91509 A39 2.03046 -0.00381 0.00000 -0.01203 -0.01199 2.01847 A40 1.87431 -0.00204 0.00000 -0.02298 -0.02321 1.85110 A41 1.85257 0.00385 0.00000 0.02527 0.02513 1.87770 A42 1.88987 0.00192 0.00000 0.01950 0.01943 1.90931 A43 1.93269 -0.00218 0.00000 -0.01002 -0.01004 1.92265 A44 1.95749 0.00139 0.00000 0.00848 0.00850 1.96599 A45 1.94757 -0.00114 0.00000 -0.00971 -0.00974 1.93783 A46 1.85340 0.00125 0.00000 0.01312 0.01313 1.86653 A47 1.87268 0.00161 0.00000 0.00841 0.00835 1.88103 A48 1.89560 -0.00078 0.00000 -0.00919 -0.00918 1.88641 A49 1.88204 0.00065 0.00000 0.00375 0.00375 1.88579 D1 3.10620 0.00246 0.00000 0.02369 0.02393 3.13013 D2 -1.00613 -0.00114 0.00000 -0.01160 -0.01169 -1.01781 D3 1.03139 0.00076 0.00000 0.01079 0.01055 1.04194 D4 -1.06417 0.00177 0.00000 0.01320 0.01347 -1.05069 D5 1.10669 -0.00183 0.00000 -0.02208 -0.02215 1.08455 D6 -3.13897 0.00007 0.00000 0.00031 0.00009 -3.13888 D7 1.06252 0.00089 0.00000 -0.00044 -0.00013 1.06239 D8 -3.04980 -0.00270 0.00000 -0.03573 -0.03575 -3.08555 D9 -1.01228 -0.00081 0.00000 -0.01333 -0.01352 -1.02580 D10 -1.02271 0.00204 0.00000 0.00857 0.00889 -1.01383 D11 1.02530 0.00121 0.00000 0.00436 0.00467 1.02997 D12 3.06542 0.00104 0.00000 0.01048 0.01074 3.07616 D13 3.10579 0.00196 0.00000 0.03388 0.03374 3.13953 D14 -1.12938 0.00113 0.00000 0.02966 0.02952 -1.09986 D15 0.91073 0.00096 0.00000 0.03579 0.03560 0.94633 D16 1.03642 -0.00198 0.00000 -0.02712 -0.02724 1.00918 D17 3.08443 -0.00281 0.00000 -0.03133 -0.03146 3.05298 D18 -1.15864 -0.00298 0.00000 -0.02521 -0.02538 -1.18402 D19 2.94170 0.00111 0.00000 0.04297 0.04302 2.98473 D20 -1.29752 -0.00126 0.00000 0.00907 0.00910 -1.28842 D21 0.84672 -0.00016 0.00000 0.03433 0.03431 0.88103 D22 -1.17114 -0.00061 0.00000 0.00594 0.00609 -1.16506 D23 0.87281 -0.00298 0.00000 -0.02796 -0.02784 0.84498 D24 3.01706 -0.00188 0.00000 -0.00269 -0.00263 3.01443 D25 0.90912 0.00424 0.00000 0.06883 0.06873 0.97785 D26 2.95308 0.00187 0.00000 0.03493 0.03480 2.98788 D27 -1.18586 0.00297 0.00000 0.06019 0.06001 -1.12585 D28 -3.09363 -0.00079 0.00000 0.00213 0.00216 -3.09148 D29 1.08280 0.00056 0.00000 0.02665 0.02760 1.11040 D30 -1.02963 0.00108 0.00000 0.00235 0.00137 -1.02826 D31 3.06153 0.00009 0.00000 0.00273 0.00272 3.06425 D32 -1.07181 0.00094 0.00000 0.01152 0.01145 -1.06035 D33 0.98125 -0.00195 0.00000 -0.02646 -0.02634 0.95491 D34 1.01578 0.00078 0.00000 0.00928 0.00928 1.02506 D35 -3.11756 0.00163 0.00000 0.01807 0.01801 -3.09954 D36 -1.06450 -0.00127 0.00000 -0.01992 -0.01978 -1.08427 D37 -1.00147 0.00013 0.00000 -0.00450 -0.00457 -1.00604 D38 1.14837 0.00099 0.00000 0.00430 0.00417 1.15254 D39 -3.08175 -0.00191 0.00000 -0.03369 -0.03363 -3.11538 D40 -3.08633 -0.00231 0.00000 -0.02309 -0.02307 -3.10940 D41 -1.04246 -0.00029 0.00000 0.00784 0.00782 -1.03464 D42 1.08852 -0.00047 0.00000 0.00514 0.00511 1.09363 D43 0.96867 0.00014 0.00000 -0.00143 -0.00137 0.96730 D44 3.01254 0.00216 0.00000 0.02951 0.02951 3.04206 D45 -1.13966 0.00199 0.00000 0.02681 0.02680 -1.11286 D46 -1.04856 -0.00144 0.00000 -0.01730 -0.01727 -1.06582 D47 0.99532 0.00058 0.00000 0.01364 0.01362 1.00894 D48 3.12630 0.00040 0.00000 0.01094 0.01091 3.13721 D49 -2.97467 0.00018 0.00000 -0.00517 -0.00520 -2.97988 D50 -0.88859 -0.00020 0.00000 -0.01065 -0.01069 -0.89928 D51 1.23805 -0.00065 0.00000 -0.01760 -0.01763 1.22041 D52 1.14793 0.00089 0.00000 0.00308 0.00316 1.15109 D53 -3.04917 0.00051 0.00000 -0.00241 -0.00233 -3.05150 D54 -0.92253 0.00006 0.00000 -0.00936 -0.00927 -0.93180 D55 -0.85491 -0.00017 0.00000 -0.00007 -0.00012 -0.85503 D56 1.23117 -0.00054 0.00000 -0.00556 -0.00561 1.22557 D57 -2.92537 -0.00099 0.00000 -0.01251 -0.01255 -2.93792 D58 2.99337 -0.00130 0.00000 -0.02308 -0.02311 2.97027 D59 -1.22281 -0.00028 0.00000 -0.00771 -0.00776 -1.23057 D60 0.90856 -0.00111 0.00000 -0.02060 -0.02067 0.88789 D61 0.87029 0.00017 0.00000 -0.00748 -0.00735 0.86294 D62 2.93729 0.00119 0.00000 0.00789 0.00800 2.94529 D63 -1.21452 0.00035 0.00000 -0.00500 -0.00491 -1.21943 D64 -1.13761 -0.00031 0.00000 -0.00281 -0.00286 -1.14046 D65 0.92939 0.00071 0.00000 0.01255 0.01249 0.94188 D66 3.06076 -0.00013 0.00000 -0.00034 -0.00042 3.06035 Item Value Threshold Converged? Maximum Force 0.028955 0.000450 NO RMS Force 0.005157 0.000300 NO Maximum Displacement 0.140476 0.001800 NO RMS Displacement 0.036808 0.001200 NO Predicted change in Energy=-6.624856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024887 -0.017229 0.027135 2 6 0 -0.005826 -0.007824 1.555910 3 6 0 1.452877 0.014037 2.131928 4 6 0 2.285132 -1.192632 1.649675 5 6 0 3.757200 -1.180332 2.088713 6 1 0 4.313961 -1.973377 1.575359 7 1 0 4.242536 -0.226840 1.842550 8 1 0 3.883127 -1.351068 3.163793 9 1 0 1.804416 -2.118572 1.990232 10 1 0 2.267636 -1.226901 0.554220 11 1 0 1.937287 0.923197 1.737165 12 6 0 1.484838 0.117140 3.668056 13 1 0 2.513418 0.163020 4.037529 14 1 0 0.987653 1.018695 4.041015 15 1 0 1.014471 -0.753442 4.146196 16 6 0 -0.812494 1.218719 2.065014 17 1 0 -0.951666 1.106598 3.148500 18 1 0 -0.220323 2.135690 1.927488 19 6 0 -2.198350 1.408639 1.437198 20 1 0 -2.754801 2.184457 1.977071 21 1 0 -2.147042 1.723325 0.389357 22 1 0 -2.782301 0.482956 1.486070 23 8 0 -0.683645 -1.218754 1.919236 24 1 0 -0.768939 -1.236943 2.882059 25 1 0 -0.989145 -0.044198 -0.381531 26 1 0 0.530603 0.875685 -0.357252 27 1 0 0.538924 -0.901690 -0.359898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529112 0.000000 3 C 2.543676 1.568467 0.000000 4 C 3.020416 2.580901 1.543135 0.000000 5 C 4.419623 3.977313 2.595822 1.536193 0.000000 6 H 4.961821 4.745981 3.527801 2.175139 1.096555 7 H 4.596545 4.263650 2.814953 2.191206 1.097859 8 H 5.148181 4.417414 2.972267 2.207090 1.095813 9 H 3.381733 2.814404 2.166028 1.097466 2.168722 10 H 2.602124 2.767338 2.166315 1.096130 2.139074 11 H 2.732376 2.162254 1.103206 2.146016 2.803660 12 C 3.925024 2.588215 1.539916 2.535712 3.056369 13 H 4.723191 3.540369 2.185923 2.755314 2.673850 14 H 4.255736 2.866442 2.206895 3.505985 4.039505 15 H 4.299761 2.882106 2.199659 2.835504 3.455146 16 C 2.526207 1.553804 2.566640 3.947455 5.161212 17 H 3.458260 2.161688 2.830006 4.243795 5.341032 18 H 2.882105 2.186031 2.709761 4.175189 5.180992 19 C 2.994021 2.612972 3.969763 5.187809 6.526547 20 H 4.046769 3.541234 4.737009 6.075594 7.330786 21 H 2.806779 2.990407 4.349441 5.453015 6.795522 22 H 3.202964 2.820382 4.309727 5.339779 6.774568 23 O 2.350686 1.434502 2.475831 2.981104 4.444244 24 H 3.204443 1.962587 2.657840 3.293643 4.595491 25 H 1.093616 2.172997 3.504902 4.020645 5.469981 26 H 1.095809 2.174519 2.790886 3.374027 4.541022 27 H 1.093755 2.183133 2.807679 2.678109 4.053472 6 7 8 9 10 6 H 0.000000 7 H 1.768299 0.000000 8 H 1.759548 1.771650 0.000000 9 H 2.547747 3.089480 2.507459 0.000000 10 H 2.405700 2.561278 3.071661 1.752649 0.000000 11 H 3.750320 2.578345 3.315697 3.055169 2.476169 12 C 4.093113 3.325010 2.856870 2.813474 3.480688 13 H 3.724034 2.821307 2.220806 3.146390 3.758421 14 H 5.108451 4.120542 3.843054 3.836048 4.340369 15 H 4.357072 4.000562 3.090544 2.671287 3.833650 16 C 6.058859 5.262362 5.464428 4.241618 4.213165 17 H 6.299829 5.519356 5.423613 4.397647 4.747569 18 H 6.129286 5.050333 5.524874 4.711926 4.402593 19 C 7.339435 6.657635 6.897933 5.363693 5.260300 20 H 8.210746 7.402376 7.613825 6.269186 6.235924 21 H 7.537690 6.836785 7.315212 5.739077 5.312288 22 H 7.509892 7.069598 7.113813 5.297179 5.412377 23 O 5.065942 5.025638 4.735170 2.646727 3.251676 24 H 5.299591 5.216873 4.661987 2.862653 3.826189 25 H 5.972778 5.687739 6.165733 4.210970 3.589016 26 H 5.115265 4.453441 5.347486 4.012338 2.875576 27 H 4.375458 4.361529 4.878733 2.933493 1.982377 11 12 13 14 15 11 H 0.000000 12 C 2.140742 0.000000 13 H 2.490276 1.093888 0.000000 14 H 2.493722 1.095031 1.749328 0.000000 15 H 3.076709 1.098989 1.760271 1.775458 0.000000 16 C 2.784980 3.010142 4.008367 2.680508 3.399785 17 H 3.220489 2.680581 3.699664 2.136649 2.884587 18 H 2.482265 3.164126 3.977064 2.678410 3.846357 19 C 4.174820 4.495616 5.523952 4.133102 4.726043 20 H 4.864567 5.010765 6.007148 4.429992 5.248215 21 H 4.374761 5.149782 6.120752 4.863890 5.499398 22 H 4.746722 4.806595 5.887014 4.585555 4.797961 23 O 3.389748 3.089548 4.076478 3.507330 2.838919 24 H 3.647005 2.744238 3.750850 3.084915 2.238831 25 H 3.740151 4.748239 5.642604 4.959475 5.001781 26 H 2.523410 4.205836 4.873761 4.424263 4.813442 27 H 3.111801 4.261124 4.936557 4.822580 4.533542 16 17 18 19 20 16 C 0.000000 17 H 1.098127 0.000000 18 H 1.100189 1.756349 0.000000 19 C 1.533238 2.138692 2.163696 0.000000 20 H 2.170931 2.405270 2.535432 1.096811 0.000000 21 H 2.200789 3.069552 2.499628 1.095277 1.761491 22 H 2.180977 2.550261 3.080602 1.095571 1.771142 23 O 2.445226 2.643897 3.386301 3.070812 3.984329 24 H 2.588385 2.365706 3.547793 3.336157 4.058156 25 H 2.758940 3.713066 3.267196 2.623107 3.694246 26 H 2.790870 3.813233 2.715058 3.309271 4.237432 27 H 3.493231 4.308589 3.877405 4.007474 5.082751 21 22 23 24 25 21 H 0.000000 22 H 1.773372 0.000000 23 O 3.624623 2.736386 0.000000 24 H 4.108031 2.993404 0.966765 0.000000 25 H 2.249252 2.642202 2.601238 3.481688 0.000000 26 H 2.906150 3.811483 3.323172 4.079847 1.776628 27 H 3.829687 4.044178 2.605697 3.511864 1.752357 26 27 26 H 0.000000 27 H 1.777396 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 -0.852329 -1.657550 -0.420707 2 6 0 -0.626796 -0.230144 0.079123 3 6 0 0.791307 0.282573 -0.352379 4 6 0 1.921967 -0.624034 0.177658 5 6 0 3.332810 -0.242620 -0.295562 6 1 0 4.051795 -1.021529 -0.014858 7 1 0 3.375614 -0.134902 -1.387285 8 1 0 3.692479 0.693372 0.146438 9 1 0 1.888897 -0.633930 1.274581 10 1 0 1.734697 -1.656028 -0.140805 11 1 0 0.824933 0.235810 -1.454080 12 6 0 1.040004 1.749608 0.044231 13 1 0 2.022342 2.088076 -0.297883 14 1 0 0.310952 2.436054 -0.398903 15 1 0 1.018706 1.887748 1.134296 16 6 0 -1.737086 0.708149 -0.469666 17 1 0 -1.639629 1.679052 0.034051 18 1 0 -1.564927 0.901394 -1.538981 19 6 0 -3.177052 0.222792 -0.265352 20 1 0 -3.884825 1.020108 -0.522913 21 1 0 -3.424679 -0.639224 -0.894033 22 1 0 -3.353353 -0.056343 0.779290 23 8 0 -0.728633 -0.318414 1.507281 24 1 0 -0.637643 0.573208 1.869725 25 1 0 -1.835101 -2.025933 -0.113382 26 1 0 -0.791438 -1.701033 -1.513959 27 1 0 -0.116705 -2.351235 -0.003625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7490627 0.9329268 0.8401664 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 511.6861662200 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.015427 0.001976 -0.000875 Ang= -1.79 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) = -390.915617731 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.001376994 -0.002174290 -0.004720914 2 6 0.002061804 0.005313308 -0.001610457 3 6 0.001300982 0.000191710 0.001929701 4 6 0.002256057 -0.001278338 -0.000377185 5 6 0.000389094 -0.001037494 0.000022100 6 1 -0.000153438 0.000193959 -0.000119321 7 1 -0.000203312 0.000001722 0.000000784 8 1 -0.000597396 0.000655621 -0.000155290 9 1 -0.000320161 0.000194474 -0.000205715 10 1 0.000391288 -0.000125927 0.001423391 11 1 -0.001801942 -0.000521929 -0.000012071 12 6 0.000250203 0.001797394 0.001779938 13 1 0.000272921 -0.000940910 -0.000516453 14 1 -0.000596621 -0.000852833 -0.000727783 15 1 -0.000201081 -0.000239139 -0.000231254 16 6 -0.001545630 -0.000435426 0.000969718 17 1 0.000802659 0.000488178 0.000134743 18 1 0.000528774 -0.001544990 -0.000026351 19 6 -0.001759820 0.000766130 0.000167508 20 1 0.000223759 -0.000347554 0.000077761 21 1 0.000486692 -0.000543624 0.000233259 22 1 0.000688785 -0.000219464 -0.000178555 23 8 -0.000708126 -0.001847259 -0.002970194 24 1 -0.000074532 0.000659772 0.003508204 25 1 0.000163791 0.000710161 0.000925405 26 1 0.000045300 0.000071703 -0.000110826 27 1 -0.000523054 0.001065045 0.000789857 ------------------------------------------------------------------- Cartesian Forces: Max 0.005313308 RMS 0.001290281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003488476 RMS 0.000824113 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= -6.29D-03 DEPred=-6.62D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9542D-01 Trust test= 9.49D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00277 0.00282 0.01525 0.03159 0.03167 Eigenvalues --- 0.03220 0.04537 0.04683 0.04701 0.04754 Eigenvalues --- 0.04864 0.05148 0.05209 0.05270 0.05368 Eigenvalues --- 0.05377 0.05466 0.05496 0.05545 0.06064 Eigenvalues --- 0.06598 0.08694 0.08746 0.12463 0.12605 Eigenvalues --- 0.15411 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16235 0.16301 Eigenvalues --- 0.17118 0.17763 0.21929 0.21945 0.26408 Eigenvalues --- 0.27614 0.27790 0.28278 0.28332 0.28778 Eigenvalues --- 0.28830 0.31355 0.31935 0.32059 0.32068 Eigenvalues --- 0.32080 0.32109 0.32125 0.32152 0.32181 Eigenvalues --- 0.32212 0.32225 0.32243 0.32320 0.32338 Eigenvalues --- 0.32360 0.32395 0.33062 0.43198 0.58156 RFO step: Lambda=-1.08390708D-03 EMin= 2.29113879D-03 Quartic linear search produced a step of 0.01238. Iteration 1 RMS(Cart)= 0.07519295 RMS(Int)= 0.00163598 Iteration 2 RMS(Cart)= 0.00280106 RMS(Int)= 0.00004306 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00004302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88960 0.00308 -0.00034 0.00919 0.00885 2.89845 R2 2.06663 -0.00051 -0.00044 -0.00396 -0.00440 2.06223 R3 2.07078 0.00012 -0.00042 -0.00190 -0.00232 2.06846 R4 2.06690 -0.00139 -0.00042 -0.00655 -0.00697 2.05993 R5 2.96397 0.00192 0.00013 0.00797 0.00810 2.97207 R6 2.93626 -0.00069 0.00008 -0.00212 -0.00204 2.93422 R7 2.71082 0.00151 0.00051 0.00625 0.00677 2.71758 R8 2.91610 0.00186 -0.00012 0.00611 0.00599 2.92209 R9 2.08476 -0.00122 -0.00033 -0.00560 -0.00593 2.07883 R10 2.91002 0.00028 -0.00006 0.00068 0.00062 2.91063 R11 2.90298 -0.00062 -0.00002 -0.00225 -0.00227 2.90071 R12 2.07391 -0.00009 -0.00042 -0.00251 -0.00293 2.07098 R13 2.07139 -0.00142 -0.00040 -0.00663 -0.00703 2.06435 R14 2.07219 -0.00016 -0.00043 -0.00284 -0.00328 2.06891 R15 2.07465 -0.00009 -0.00039 -0.00236 -0.00275 2.07191 R16 2.07079 -0.00033 -0.00041 -0.00323 -0.00364 2.06715 R17 2.06715 0.00004 -0.00043 -0.00218 -0.00261 2.06454 R18 2.06931 -0.00068 -0.00040 -0.00429 -0.00469 2.06462 R19 2.07679 0.00017 -0.00034 -0.00129 -0.00163 2.07516 R20 2.07516 -0.00002 -0.00039 -0.00214 -0.00253 2.07263 R21 2.07906 -0.00100 -0.00036 -0.00511 -0.00547 2.07359 R22 2.89740 0.00016 -0.00008 0.00012 0.00004 2.89744 R23 2.07267 -0.00032 -0.00043 -0.00330 -0.00373 2.06894 R24 2.06977 -0.00036 -0.00043 -0.00344 -0.00387 2.06590 R25 2.07033 -0.00019 -0.00043 -0.00294 -0.00337 2.06696 R26 1.82692 0.00349 0.00059 0.00910 0.00968 1.83661 A1 1.93385 -0.00112 -0.00029 -0.00928 -0.00958 1.92427 A2 1.93367 0.00029 -0.00006 0.00097 0.00090 1.93457 A3 1.94786 -0.00020 -0.00027 -0.00147 -0.00174 1.94613 A4 1.89329 0.00019 0.00009 -0.00070 -0.00064 1.89265 A5 1.85834 0.00081 0.00053 0.00893 0.00945 1.86780 A6 1.89431 0.00008 0.00005 0.00201 0.00206 1.89637 A7 1.92685 0.00264 -0.00025 0.02797 0.02773 1.95458 A8 1.92076 -0.00024 0.00002 0.00630 0.00624 1.92700 A9 1.83125 -0.00053 -0.00049 -0.00509 -0.00549 1.82576 A10 1.92996 -0.00110 -0.00022 -0.00669 -0.00724 1.92272 A11 1.93713 -0.00079 0.00050 -0.01001 -0.00962 1.92751 A12 1.91565 0.00005 0.00046 -0.01230 -0.01193 1.90372 A13 1.95618 0.00240 -0.00031 0.01245 0.01210 1.96828 A14 1.86339 -0.00093 0.00003 -0.00856 -0.00861 1.85478 A15 1.96772 -0.00105 0.00002 -0.00940 -0.00938 1.95834 A16 1.87106 0.00021 0.00008 0.01085 0.01094 1.88201 A17 1.93147 -0.00147 0.00016 -0.00739 -0.00719 1.92429 A18 1.86781 0.00086 0.00004 0.00273 0.00273 1.87053 A19 2.00561 -0.00022 -0.00003 -0.00115 -0.00119 2.00442 A20 1.90343 -0.00032 -0.00019 -0.00545 -0.00564 1.89779 A21 1.90515 0.00049 -0.00015 0.00477 0.00461 1.90977 A22 1.91538 0.00032 0.00021 0.00163 0.00183 1.91721 A23 1.87671 -0.00017 0.00038 0.00213 0.00251 1.87922 A24 1.85121 -0.00008 -0.00023 -0.00183 -0.00206 1.84915 A25 1.92512 0.00008 -0.00011 0.00150 0.00139 1.92651 A26 1.94603 -0.00020 0.00006 -0.00224 -0.00219 1.94384 A27 1.97063 -0.00069 0.00012 -0.00394 -0.00383 1.96680 A28 1.87411 0.00010 -0.00002 0.00105 0.00103 1.87515 A29 1.86321 0.00056 0.00012 0.00655 0.00667 1.86988 A30 1.88020 0.00020 -0.00017 -0.00241 -0.00259 1.87761 A31 1.93827 -0.00056 -0.00025 -0.00325 -0.00351 1.93475 A32 1.96650 -0.00048 -0.00002 -0.00189 -0.00192 1.96458 A33 1.95205 -0.00044 0.00011 -0.00499 -0.00490 1.94715 A34 1.85184 0.00111 0.00044 0.01466 0.01510 1.86694 A35 1.86369 0.00027 -0.00020 -0.00177 -0.00200 1.86168 A36 1.88567 0.00023 -0.00008 -0.00178 -0.00188 1.88379 A37 1.88439 0.00018 -0.00026 -0.00093 -0.00119 1.88320 A38 1.91509 -0.00096 0.00012 -0.00983 -0.00971 1.90538 A39 2.01847 -0.00034 -0.00015 -0.00178 -0.00192 2.01655 A40 1.85110 -0.00022 -0.00029 -0.00462 -0.00498 1.84612 A41 1.87770 0.00019 0.00031 0.00580 0.00610 1.88379 A42 1.90931 0.00117 0.00024 0.01118 0.01141 1.92071 A43 1.92265 0.00013 -0.00012 0.00223 0.00211 1.92476 A44 1.96599 -0.00059 0.00011 -0.00383 -0.00375 1.96224 A45 1.93783 -0.00072 -0.00012 -0.00663 -0.00677 1.93106 A46 1.86653 0.00052 0.00016 0.00675 0.00692 1.87345 A47 1.88103 0.00043 0.00010 0.00450 0.00461 1.88564 A48 1.88641 0.00033 -0.00011 -0.00225 -0.00240 1.88401 A49 1.88579 -0.00137 0.00005 -0.00836 -0.00832 1.87748 D1 3.13013 0.00025 0.00030 0.03806 0.03827 -3.11478 D2 -1.01781 0.00048 -0.00014 0.05253 0.05247 -0.96534 D3 1.04194 0.00013 0.00013 0.03839 0.03850 1.08044 D4 -1.05069 -0.00006 0.00017 0.03166 0.03175 -1.01894 D5 1.08455 0.00016 -0.00027 0.04613 0.04595 1.13050 D6 -3.13888 -0.00019 0.00000 0.03199 0.03198 -3.10690 D7 1.06239 0.00011 0.00000 0.03389 0.03381 1.09620 D8 -3.08555 0.00033 -0.00044 0.04836 0.04801 -3.03754 D9 -1.02580 -0.00002 -0.00017 0.03422 0.03404 -0.99176 D10 -1.01383 -0.00067 0.00011 -0.04058 -0.04044 -1.05427 D11 1.02997 0.00033 0.00006 -0.02588 -0.02586 1.00411 D12 3.07616 0.00021 0.00013 -0.03314 -0.03296 3.04320 D13 3.13953 -0.00142 0.00042 -0.06292 -0.06247 3.07706 D14 -1.09986 -0.00042 0.00037 -0.04822 -0.04788 -1.14774 D15 0.94633 -0.00053 0.00044 -0.05548 -0.05498 0.89135 D16 1.00918 -0.00019 -0.00034 -0.03585 -0.03622 0.97296 D17 3.05298 0.00081 -0.00039 -0.02116 -0.02163 3.03134 D18 -1.18402 0.00069 -0.00031 -0.02842 -0.02873 -1.21275 D19 2.98473 -0.00052 0.00053 0.07128 0.07183 3.05656 D20 -1.28842 -0.00119 0.00011 0.06010 0.06025 -1.22817 D21 0.88103 -0.00067 0.00042 0.06567 0.06612 0.94715 D22 -1.16506 0.00192 0.00008 0.10629 0.10630 -1.05876 D23 0.84498 0.00125 -0.00034 0.09511 0.09472 0.93970 D24 3.01443 0.00177 -0.00003 0.10068 0.10059 3.11502 D25 0.97785 0.00023 0.00085 0.08086 0.08173 1.05958 D26 2.98788 -0.00045 0.00043 0.06968 0.07015 3.05803 D27 -1.12585 0.00008 0.00074 0.07525 0.07602 -1.04983 D28 -3.09148 0.00107 0.00003 0.01423 0.01424 -3.07724 D29 1.11040 -0.00136 0.00034 -0.01087 -0.01050 1.09990 D30 -1.02826 0.00052 0.00002 0.01272 0.01273 -1.01553 D31 3.06425 0.00046 0.00003 0.04473 0.04481 3.10906 D32 -1.06035 0.00047 0.00014 0.04175 0.04194 -1.01842 D33 0.95491 0.00047 -0.00033 0.03918 0.03890 0.99381 D34 1.02506 0.00013 0.00011 0.04160 0.04167 1.06673 D35 -3.09954 0.00014 0.00022 0.03862 0.03880 -3.06074 D36 -1.08427 0.00014 -0.00024 0.03605 0.03576 -1.04851 D37 -1.00604 -0.00023 -0.00006 0.03605 0.03600 -0.97004 D38 1.15254 -0.00022 0.00005 0.03307 0.03313 1.18567 D39 -3.11538 -0.00022 -0.00042 0.03051 0.03009 -3.08529 D40 -3.10940 0.00043 -0.00029 -0.00721 -0.00746 -3.11686 D41 -1.03464 0.00114 0.00010 0.00796 0.00808 -1.02656 D42 1.09363 0.00076 0.00006 0.00054 0.00063 1.09426 D43 0.96730 -0.00078 -0.00002 -0.01060 -0.01063 0.95667 D44 3.04206 -0.00008 0.00037 0.00456 0.00491 3.04697 D45 -1.11286 -0.00045 0.00033 -0.00285 -0.00254 -1.11540 D46 -1.06582 -0.00074 -0.00021 -0.02119 -0.02141 -1.08724 D47 1.00894 -0.00004 0.00017 -0.00602 -0.00588 1.00306 D48 3.13721 -0.00041 0.00014 -0.01344 -0.01332 3.12388 D49 -2.97988 -0.00023 -0.00006 -0.02573 -0.02580 -3.00567 D50 -0.89928 -0.00017 -0.00013 -0.02486 -0.02500 -0.92428 D51 1.22041 -0.00055 -0.00022 -0.03248 -0.03270 1.18771 D52 1.15109 0.00010 0.00004 -0.01895 -0.01891 1.13218 D53 -3.05150 0.00016 -0.00003 -0.01808 -0.01811 -3.06961 D54 -0.93180 -0.00022 -0.00011 -0.02570 -0.02581 -0.95761 D55 -0.85503 0.00012 0.00000 -0.01878 -0.01878 -0.87381 D56 1.22557 0.00018 -0.00007 -0.01791 -0.01799 1.20758 D57 -2.93792 -0.00019 -0.00016 -0.02553 -0.02569 -2.96361 D58 2.97027 0.00013 -0.00029 -0.01202 -0.01231 2.95796 D59 -1.23057 0.00048 -0.00010 -0.00445 -0.00456 -1.23513 D60 0.88789 -0.00003 -0.00026 -0.01485 -0.01509 0.87280 D61 0.86294 -0.00001 -0.00009 -0.01399 -0.01407 0.84887 D62 2.94529 0.00034 0.00010 -0.00642 -0.00632 2.93897 D63 -1.21943 -0.00017 -0.00006 -0.01682 -0.01685 -1.23628 D64 -1.14046 -0.00046 -0.00004 -0.01736 -0.01741 -1.15788 D65 0.94188 -0.00011 0.00015 -0.00979 -0.00966 0.93222 D66 3.06035 -0.00062 -0.00001 -0.02019 -0.02020 3.04015 Item Value Threshold Converged? Maximum Force 0.003488 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.245292 0.001800 NO RMS Displacement 0.075145 0.001200 NO Predicted change in Energy=-6.044636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017643 0.030872 -0.034264 2 6 0 0.015464 0.017788 1.499474 3 6 0 1.472915 0.025408 2.090516 4 6 0 2.302936 -1.203489 1.652418 5 6 0 3.749209 -1.221405 2.166394 6 1 0 4.307619 -2.042427 1.705162 7 1 0 4.272157 -0.289588 1.920735 8 1 0 3.810285 -1.358766 3.249903 9 1 0 1.782423 -2.112663 1.974135 10 1 0 2.338137 -1.247862 0.561479 11 1 0 1.963805 0.924100 1.688604 12 6 0 1.477900 0.152465 3.625499 13 1 0 2.500089 0.180677 4.010084 14 1 0 0.981479 1.061772 3.972476 15 1 0 0.985281 -0.704952 4.103046 16 6 0 -0.791721 1.224526 2.050100 17 1 0 -0.841179 1.127215 3.141445 18 1 0 -0.233246 2.149343 1.858076 19 6 0 -2.225238 1.356977 1.522483 20 1 0 -2.772649 2.111688 2.096434 21 1 0 -2.256920 1.659805 0.472511 22 1 0 -2.759667 0.407194 1.615577 23 8 0 -0.662550 -1.200787 1.850833 24 1 0 -0.740668 -1.224345 2.819292 25 1 0 -1.005471 0.052664 -0.413306 26 1 0 0.546916 0.909880 -0.415480 27 1 0 0.489485 -0.863730 -0.440835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533795 0.000000 3 C 2.575371 1.572753 0.000000 4 C 3.096951 2.597583 1.546303 0.000000 5 C 4.509510 3.990142 2.596501 1.534992 0.000000 6 H 5.072284 4.765437 3.529870 2.173788 1.094821 7 H 4.693145 4.288517 2.822021 2.187474 1.096406 8 H 5.205860 4.399951 2.953542 2.201856 1.093887 9 H 3.426785 2.808250 2.163490 1.095916 2.167845 10 H 2.715652 2.806513 2.169742 1.092408 2.137189 11 H 2.748395 2.157128 1.100069 2.154752 2.831810 12 C 3.942208 2.583958 1.540241 2.532261 3.029085 13 H 4.747813 3.535966 2.182644 2.741053 2.631602 14 H 4.248023 2.852863 2.203936 3.501475 4.016860 15 H 4.312203 2.870798 2.195789 2.826717 3.414183 16 C 2.534650 1.552724 2.562830 3.953519 5.159085 17 H 3.467660 2.158873 2.770102 4.187462 5.247705 18 H 2.851633 2.175771 2.734248 4.209038 5.226563 19 C 3.035215 2.610498 3.971407 5.203578 6.538860 20 H 4.081102 3.537563 4.730477 6.078578 7.324550 21 H 2.843216 2.985733 4.381879 5.512070 6.873441 22 H 3.252236 2.804722 4.276222 5.312777 6.732102 23 O 2.352283 1.438082 2.474109 2.972117 4.423079 24 H 3.208331 1.963810 2.644419 3.259687 4.537101 25 H 1.091288 2.168467 3.523104 4.097644 5.557435 26 H 1.094582 2.178375 2.814210 3.438915 4.632832 27 H 1.090068 2.183248 2.857523 2.790296 4.189437 6 7 8 9 10 6 H 0.000000 7 H 1.766401 0.000000 8 H 1.760953 1.767245 0.000000 9 H 2.540451 3.086297 2.511606 0.000000 10 H 2.412095 2.550745 3.067106 1.747082 0.000000 11 H 3.780744 2.618285 3.325451 3.055545 2.475471 12 C 4.063565 3.302955 2.804445 2.819671 3.476945 13 H 3.677230 2.779704 2.159716 3.149530 3.736285 14 H 5.083303 4.106626 3.792527 3.835612 4.337030 15 H 4.310060 3.967186 3.022577 2.673827 3.829839 16 C 6.065908 5.286978 5.412152 4.215308 4.257312 17 H 6.214472 5.444600 5.275223 4.329285 4.733420 18 H 6.181729 5.123570 5.531198 4.716046 4.453558 19 C 7.366650 6.714605 6.840086 5.320126 5.341639 20 H 8.218270 7.444883 7.530575 6.213596 6.305775 21 H 7.636695 6.966084 7.323704 5.727362 5.438473 22 H 7.480320 7.072847 6.996706 5.206613 5.462411 23 O 5.043031 5.018616 4.689201 2.612396 3.266309 24 H 5.234095 5.177798 4.573256 2.805244 3.818025 25 H 6.091489 5.780851 6.213110 4.261557 3.717699 26 H 5.230309 4.557855 5.406604 4.046295 2.969642 27 H 4.535722 4.496138 4.989421 3.010582 2.137687 11 12 13 14 15 11 H 0.000000 12 C 2.140815 0.000000 13 H 2.495906 1.092507 0.000000 14 H 2.489978 1.092550 1.756109 0.000000 15 H 3.072596 1.098129 1.757163 1.771546 0.000000 16 C 2.795328 2.963508 3.970790 2.620355 3.330947 17 H 3.165428 2.561752 3.579740 2.004240 2.759976 18 H 2.521304 3.168490 3.997237 2.670029 3.830365 19 C 4.214624 4.425692 5.468140 4.046312 4.606331 20 H 4.900069 4.923795 5.932337 4.326122 5.107053 21 H 4.453612 5.114908 6.109940 4.805687 5.411536 22 H 4.752232 4.696982 5.783597 4.469856 4.631307 23 O 3.382189 3.092290 4.071006 3.510466 2.834372 24 H 3.634342 2.732694 3.727543 3.085766 2.212847 25 H 3.740858 4.742260 5.645503 4.919487 4.993446 26 H 2.536719 4.215439 4.892058 4.412037 4.818394 27 H 3.147136 4.306355 4.994396 4.840138 4.573607 16 17 18 19 20 16 C 0.000000 17 H 1.096790 0.000000 18 H 1.097294 1.749675 0.000000 19 C 1.533262 2.142299 2.169907 0.000000 20 H 2.171008 2.406618 2.550843 1.094836 0.000000 21 H 2.196602 3.067765 2.500938 1.093229 1.762754 22 H 2.174776 2.554858 3.078423 1.093787 1.771071 23 O 2.436911 2.667804 3.377532 3.015288 3.935140 24 H 2.567339 2.375651 3.544458 3.247904 3.972478 25 H 2.736296 3.717244 3.186152 2.633694 3.696119 26 H 2.823125 3.824363 2.704437 3.411808 4.332847 27 H 3.493860 4.308974 3.858230 4.019438 5.092383 21 22 23 24 25 21 H 0.000000 22 H 1.768725 0.000000 23 O 3.553135 2.653082 0.000000 24 H 4.015560 2.861329 0.971890 0.000000 25 H 2.221192 2.705413 2.610567 3.485766 0.000000 26 H 3.035195 3.912975 3.324740 4.083692 1.773338 27 H 3.839944 4.049823 2.586994 3.503106 1.753690 26 27 26 H 0.000000 27 H 1.774720 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 -0.893830 -1.681242 -0.487313 2 6 0 -0.628123 -0.264106 0.035807 3 6 0 0.797930 0.257236 -0.374227 4 6 0 1.940150 -0.625554 0.179909 5 6 0 3.352400 -0.184991 -0.229546 6 1 0 4.090167 -0.931119 0.082906 7 1 0 3.436988 -0.074671 -1.317103 8 1 0 3.645227 0.766938 0.222859 9 1 0 1.862315 -0.656936 1.272607 10 1 0 1.801954 -1.654321 -0.160527 11 1 0 0.838974 0.210942 -1.472556 12 6 0 1.017783 1.727818 0.027513 13 1 0 2.004239 2.074256 -0.289438 14 1 0 0.283776 2.399795 -0.423427 15 1 0 0.972633 1.859714 1.116756 16 6 0 -1.721946 0.714259 -0.471446 17 1 0 -1.543495 1.690676 -0.004848 18 1 0 -1.593179 0.870969 -1.549832 19 6 0 -3.167895 0.303648 -0.168922 20 1 0 -3.851445 1.129247 -0.392109 21 1 0 -3.490298 -0.555871 -0.762584 22 1 0 -3.282338 0.045387 0.887758 23 8 0 -0.728241 -0.380588 1.465663 24 1 0 -0.624630 0.510073 1.840574 25 1 0 -1.898944 -2.003813 -0.210539 26 1 0 -0.806888 -1.716489 -1.577867 27 1 0 -0.197942 -2.402472 -0.058577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7668188 0.9337106 0.8364702 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 511.6913157513 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008505 -0.000139 0.001052 Ang= -0.98 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -390.915568152 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000900638 0.000475096 0.001269327 2 6 0.000244230 0.001357576 0.000796699 3 6 -0.000852284 -0.000395669 0.000517502 4 6 -0.000455526 0.000641877 0.000713353 5 6 -0.000322749 -0.000103486 -0.000502821 6 1 0.000373636 -0.000652634 -0.000386974 7 1 0.000432635 0.000775426 -0.000309322 8 1 -0.000068268 -0.000289512 0.000545844 9 1 -0.000484825 -0.000600139 0.000290310 10 1 -0.000712350 0.000359877 -0.002401257 11 1 0.000310674 0.000594851 -0.000442499 12 6 0.000800282 0.000398655 0.000459784 13 1 0.000351444 0.000160249 0.000273279 14 1 0.000903754 0.000084648 0.000560691 15 1 -0.000436719 -0.000739493 0.000331982 16 6 -0.001172443 -0.000930057 -0.000311215 17 1 -0.001221715 0.000330527 -0.000456027 18 1 0.000665130 0.000899031 -0.000412225 19 6 0.000563775 0.000006395 0.000317875 20 1 -0.000351770 0.000582948 0.000296876 21 1 0.000005601 0.000371267 -0.000965998 22 1 -0.000132733 -0.000800774 0.000008914 23 8 -0.000455375 -0.001840413 0.001556088 24 1 0.000019520 0.000162429 -0.001258553 25 1 -0.000820957 -0.000094064 -0.000360234 26 1 0.000487587 0.000747639 -0.000279962 27 1 0.001428808 -0.001502249 0.000148561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401257 RMS 0.000725800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005499153 RMS 0.001189482 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.96D-05 DEPred=-6.04D-04 R=-8.20D-02 Trust test=-8.20D-02 RLast= 3.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52356. Iteration 1 RMS(Cart)= 0.03927763 RMS(Int)= 0.00044422 Iteration 2 RMS(Cart)= 0.00077020 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89845 -0.00078 -0.00463 0.00000 -0.00463 2.89382 R2 2.06223 0.00090 0.00230 0.00000 0.00230 2.06454 R3 2.06846 0.00093 0.00121 0.00000 0.00121 2.06967 R4 2.05993 0.00180 0.00365 0.00000 0.00365 2.06358 R5 2.97207 -0.00027 -0.00424 0.00000 -0.00424 2.96783 R6 2.93422 0.00068 0.00107 0.00000 0.00107 2.93529 R7 2.71758 0.00170 -0.00354 0.00000 -0.00354 2.71404 R8 2.92209 -0.00018 -0.00313 0.00000 -0.00313 2.91895 R9 2.07883 0.00079 0.00310 0.00000 0.00310 2.08193 R10 2.91063 0.00161 -0.00032 0.00000 -0.00032 2.91031 R11 2.90071 0.00017 0.00119 0.00000 0.00119 2.90190 R12 2.07098 0.00081 0.00153 0.00000 0.00153 2.07252 R13 2.06435 0.00236 0.00368 0.00000 0.00368 2.06803 R14 2.06891 0.00084 0.00172 0.00000 0.00172 2.07063 R15 2.07191 0.00094 0.00144 0.00000 0.00144 2.07334 R16 2.06715 0.00057 0.00191 0.00000 0.00191 2.06905 R17 2.06454 0.00043 0.00137 0.00000 0.00137 2.06591 R18 2.06462 -0.00016 0.00245 0.00000 0.00245 2.06707 R19 2.07516 0.00091 0.00085 0.00000 0.00085 2.07601 R20 2.07263 -0.00043 0.00132 0.00000 0.00132 2.07396 R21 2.07359 0.00117 0.00286 0.00000 0.00286 2.07645 R22 2.89744 0.00005 -0.00002 0.00000 -0.00002 2.89742 R23 2.06894 0.00073 0.00195 0.00000 0.00195 2.07089 R24 2.06590 0.00103 0.00203 0.00000 0.00203 2.06793 R25 2.06696 0.00076 0.00176 0.00000 0.00176 2.06872 R26 1.83661 -0.00125 -0.00507 0.00000 -0.00507 1.83154 A1 1.92427 0.00039 0.00501 0.00000 0.00502 1.92929 A2 1.93457 0.00010 -0.00047 0.00000 -0.00047 1.93410 A3 1.94613 -0.00135 0.00091 0.00000 0.00091 1.94703 A4 1.89265 0.00001 0.00033 0.00000 0.00034 1.89299 A5 1.86780 0.00055 -0.00495 0.00000 -0.00495 1.86285 A6 1.89637 0.00035 -0.00108 0.00000 -0.00108 1.89529 A7 1.95458 -0.00400 -0.01452 0.00000 -0.01452 1.94005 A8 1.92700 -0.00040 -0.00327 0.00000 -0.00325 1.92375 A9 1.82576 0.00131 0.00287 0.00000 0.00285 1.82861 A10 1.92272 0.00418 0.00379 0.00000 0.00387 1.92659 A11 1.92751 -0.00030 0.00504 0.00000 0.00506 1.93257 A12 1.90372 -0.00096 0.00624 0.00000 0.00627 1.90999 A13 1.96828 -0.00550 -0.00634 0.00000 -0.00633 1.96196 A14 1.85478 0.00022 0.00451 0.00000 0.00453 1.85931 A15 1.95834 0.00454 0.00491 0.00000 0.00491 1.96325 A16 1.88201 0.00091 -0.00573 0.00000 -0.00573 1.87627 A17 1.92429 0.00113 0.00376 0.00000 0.00375 1.92804 A18 1.87053 -0.00129 -0.00143 0.00000 -0.00142 1.86911 A19 2.00442 0.00180 0.00062 0.00000 0.00062 2.00504 A20 1.89779 -0.00052 0.00295 0.00000 0.00295 1.90074 A21 1.90977 -0.00122 -0.00242 0.00000 -0.00242 1.90735 A22 1.91721 -0.00033 -0.00096 0.00000 -0.00095 1.91626 A23 1.87922 -0.00014 -0.00131 0.00000 -0.00131 1.87791 A24 1.84915 0.00029 0.00108 0.00000 0.00108 1.85023 A25 1.92651 -0.00011 -0.00073 0.00000 -0.00073 1.92578 A26 1.94384 0.00000 0.00115 0.00000 0.00115 1.94499 A27 1.96680 -0.00011 0.00200 0.00000 0.00201 1.96881 A28 1.87515 0.00003 -0.00054 0.00000 -0.00054 1.87460 A29 1.86988 0.00003 -0.00349 0.00000 -0.00349 1.86639 A30 1.87761 0.00016 0.00136 0.00000 0.00136 1.87897 A31 1.93475 -0.00007 0.00184 0.00000 0.00184 1.93660 A32 1.96458 0.00097 0.00100 0.00000 0.00101 1.96559 A33 1.94715 -0.00019 0.00257 0.00000 0.00257 1.94972 A34 1.86694 -0.00069 -0.00791 0.00000 -0.00791 1.85904 A35 1.86168 0.00004 0.00105 0.00000 0.00106 1.86274 A36 1.88379 -0.00012 0.00098 0.00000 0.00099 1.88477 A37 1.88320 0.00105 0.00062 0.00000 0.00063 1.88383 A38 1.90538 0.00005 0.00508 0.00000 0.00508 1.91046 A39 2.01655 -0.00079 0.00100 0.00000 0.00100 2.01755 A40 1.84612 0.00005 0.00261 0.00000 0.00263 1.84874 A41 1.88379 -0.00045 -0.00319 0.00000 -0.00319 1.88060 A42 1.92071 0.00017 -0.00597 0.00000 -0.00597 1.91474 A43 1.92476 0.00011 -0.00111 0.00000 -0.00111 1.92365 A44 1.96224 -0.00003 0.00196 0.00000 0.00197 1.96421 A45 1.93106 -0.00032 0.00355 0.00000 0.00355 1.93461 A46 1.87345 -0.00006 -0.00362 0.00000 -0.00362 1.86983 A47 1.88564 0.00018 -0.00241 0.00000 -0.00241 1.88322 A48 1.88401 0.00013 0.00126 0.00000 0.00127 1.88528 A49 1.87748 -0.00015 0.00435 0.00000 0.00435 1.88183 D1 -3.11478 -0.00154 -0.02004 0.00000 -0.02002 -3.13480 D2 -0.96534 0.00074 -0.02747 0.00000 -0.02749 -0.99283 D3 1.08044 0.00014 -0.02016 0.00000 -0.02015 1.06029 D4 -1.01894 -0.00121 -0.01663 0.00000 -0.01661 -1.03555 D5 1.13050 0.00107 -0.02406 0.00000 -0.02408 1.10642 D6 -3.10690 0.00047 -0.01675 0.00000 -0.01674 -3.12364 D7 1.09620 -0.00162 -0.01770 0.00000 -0.01768 1.07852 D8 -3.03754 0.00065 -0.02514 0.00000 -0.02516 -3.06270 D9 -0.99176 0.00006 -0.01782 0.00000 -0.01782 -1.00958 D10 -1.05427 0.00165 0.02117 0.00000 0.02117 -1.03310 D11 1.00411 -0.00015 0.01354 0.00000 0.01355 1.01766 D12 3.04320 0.00085 0.01725 0.00000 0.01724 3.06044 D13 3.07706 0.00195 0.03271 0.00000 0.03270 3.10976 D14 -1.14774 0.00016 0.02507 0.00000 0.02507 -1.12267 D15 0.89135 0.00116 0.02879 0.00000 0.02877 0.92012 D16 0.97296 0.00062 0.01896 0.00000 0.01897 0.99193 D17 3.03134 -0.00117 0.01133 0.00000 0.01135 3.04269 D18 -1.21275 -0.00017 0.01504 0.00000 0.01504 -1.19771 D19 3.05656 0.00050 -0.03761 0.00000 -0.03761 3.01895 D20 -1.22817 0.00113 -0.03155 0.00000 -0.03156 -1.25973 D21 0.94715 0.00081 -0.03462 0.00000 -0.03463 0.91253 D22 -1.05876 -0.00195 -0.05565 0.00000 -0.05564 -1.11440 D23 0.93970 -0.00132 -0.04959 0.00000 -0.04958 0.89012 D24 3.11502 -0.00164 -0.05266 0.00000 -0.05265 3.06237 D25 1.05958 -0.00031 -0.04279 0.00000 -0.04279 1.01678 D26 3.05803 0.00033 -0.03673 0.00000 -0.03674 3.02130 D27 -1.04983 0.00001 -0.03980 0.00000 -0.03981 -1.08964 D28 -3.07724 -0.00123 -0.00745 0.00000 -0.00745 -3.08469 D29 1.09990 0.00292 0.00550 0.00000 0.00550 1.10539 D30 -1.01553 -0.00146 -0.00667 0.00000 -0.00667 -1.02220 D31 3.10906 -0.00200 -0.02346 0.00000 -0.02347 3.08559 D32 -1.01842 -0.00155 -0.02196 0.00000 -0.02197 -1.04038 D33 0.99381 -0.00215 -0.02037 0.00000 -0.02038 0.97344 D34 1.06673 0.00032 -0.02182 0.00000 -0.02181 1.04493 D35 -3.06074 0.00076 -0.02032 0.00000 -0.02031 -3.08105 D36 -1.04851 0.00017 -0.01872 0.00000 -0.01871 -1.06722 D37 -0.97004 0.00072 -0.01885 0.00000 -0.01885 -0.98889 D38 1.18567 0.00116 -0.01734 0.00000 -0.01735 1.16832 D39 -3.08529 0.00057 -0.01575 0.00000 -0.01575 -3.10104 D40 -3.11686 -0.00172 0.00390 0.00000 0.00389 -3.11296 D41 -1.02656 -0.00199 -0.00423 0.00000 -0.00424 -1.03080 D42 1.09426 -0.00159 -0.00033 0.00000 -0.00034 1.09392 D43 0.95667 0.00120 0.00556 0.00000 0.00557 0.96224 D44 3.04697 0.00093 -0.00257 0.00000 -0.00257 3.04440 D45 -1.11540 0.00133 0.00133 0.00000 0.00133 -1.11406 D46 -1.08724 0.00024 0.01121 0.00000 0.01121 -1.07602 D47 1.00306 -0.00003 0.00308 0.00000 0.00308 1.00614 D48 3.12388 0.00037 0.00698 0.00000 0.00698 3.13086 D49 -3.00567 0.00028 0.01351 0.00000 0.01351 -2.99217 D50 -0.92428 0.00025 0.01309 0.00000 0.01309 -0.91119 D51 1.18771 0.00038 0.01712 0.00000 0.01712 1.20483 D52 1.13218 -0.00009 0.00990 0.00000 0.00990 1.14208 D53 -3.06961 -0.00012 0.00948 0.00000 0.00948 -3.06013 D54 -0.95761 0.00001 0.01351 0.00000 0.01351 -0.94410 D55 -0.87381 -0.00019 0.00983 0.00000 0.00983 -0.86398 D56 1.20758 -0.00022 0.00942 0.00000 0.00942 1.21700 D57 -2.96361 -0.00009 0.01345 0.00000 0.01345 -2.95016 D58 2.95796 0.00031 0.00644 0.00000 0.00644 2.96440 D59 -1.23513 0.00029 0.00239 0.00000 0.00239 -1.23274 D60 0.87280 0.00021 0.00790 0.00000 0.00789 0.88070 D61 0.84887 -0.00019 0.00737 0.00000 0.00736 0.85624 D62 2.93897 -0.00021 0.00331 0.00000 0.00331 2.94228 D63 -1.23628 -0.00029 0.00882 0.00000 0.00882 -1.22747 D64 -1.15788 -0.00009 0.00912 0.00000 0.00912 -1.14876 D65 0.93222 -0.00010 0.00506 0.00000 0.00507 0.93729 D66 3.04015 -0.00018 0.01057 0.00000 0.01057 3.05073 Item Value Threshold Converged? Maximum Force 0.005499 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.128376 0.001800 NO RMS Displacement 0.039343 0.001200 NO Predicted change in Energy=-2.540427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021462 0.005607 -0.002222 2 6 0 0.004364 0.004330 1.529025 3 6 0 1.462510 0.019469 2.112189 4 6 0 2.293918 -1.197875 1.650928 5 6 0 3.754265 -1.200224 2.125809 6 1 0 4.312325 -2.006748 1.637228 7 1 0 4.257560 -0.256907 1.879595 8 1 0 3.849155 -1.355313 3.205503 9 1 0 1.794002 -2.115902 1.982775 10 1 0 2.301605 -1.236802 0.557291 11 1 0 1.949982 0.923685 1.714025 12 6 0 1.481540 0.133927 3.647882 13 1 0 2.507151 0.171381 4.024541 14 1 0 0.984608 1.039208 4.008478 15 1 0 1.000554 -0.730432 4.125807 16 6 0 -0.802587 1.221597 2.057987 17 1 0 -0.898883 1.116158 3.146148 18 1 0 -0.225728 2.142347 1.894174 19 6 0 -2.212342 1.384554 1.477566 20 1 0 -2.764684 2.150406 2.033731 21 1 0 -2.200682 1.693900 0.427964 22 1 0 -2.773409 0.447195 1.548113 23 8 0 -0.673549 -1.210259 1.886657 24 1 0 -0.755421 -1.231012 2.852177 25 1 0 -0.997240 0.001972 -0.396943 26 1 0 0.538515 0.892007 -0.384936 27 1 0 0.515447 -0.883912 -0.398700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531343 0.000000 3 C 2.558817 1.570509 0.000000 4 C 3.057014 2.588863 1.544644 0.000000 5 C 4.462776 3.983574 2.596147 1.535621 0.000000 6 H 5.014866 4.755488 3.528822 2.174496 1.095729 7 H 4.642702 4.275608 2.818295 2.189430 1.097167 8 H 5.176180 4.409265 2.963348 2.204598 1.094895 9 H 3.403369 2.811420 2.164820 1.096728 2.168307 10 H 2.656255 2.786035 2.167949 1.094357 2.138178 11 H 2.739993 2.159830 1.101712 2.150183 2.817089 12 C 3.933390 2.586194 1.540071 2.534063 3.043344 13 H 4.735077 3.538283 2.184363 2.748521 2.653634 14 H 4.252258 2.859989 2.205487 3.503837 4.028709 15 H 4.305927 2.876725 2.197821 2.831310 3.435640 16 C 2.530247 1.553290 2.564901 3.950681 5.160884 17 H 3.463032 2.160348 2.801424 4.217156 5.297028 18 H 2.867591 2.181145 2.721082 4.191046 5.202574 19 C 3.013494 2.611791 3.971239 5.196669 6.534654 20 H 4.062989 3.539491 4.734577 6.078402 7.330205 21 H 2.823705 2.988178 4.365697 5.482648 6.835205 22 H 3.226428 2.812919 4.294664 5.328660 6.757088 23 O 2.351432 1.436208 2.475044 2.976840 4.434279 24 H 3.206301 1.963179 2.651510 3.277585 4.567913 25 H 1.092507 2.170845 3.513747 4.057724 5.512382 26 H 1.095225 2.176357 2.801913 3.404965 4.585010 27 H 1.091998 2.183186 2.831534 2.731759 4.118633 6 7 8 9 10 6 H 0.000000 7 H 1.767395 0.000000 8 H 1.760221 1.769554 0.000000 9 H 2.544261 3.087981 2.509424 0.000000 10 H 2.408750 2.556256 3.069524 1.749995 0.000000 11 H 3.764837 2.597331 3.320420 3.055429 2.475758 12 C 4.079039 3.314495 2.831807 2.816371 3.478959 13 H 3.701642 2.801456 2.191481 3.147865 3.747939 14 H 5.096506 4.113912 3.818917 3.835793 4.338824 15 H 4.334724 3.984694 3.058098 2.672391 3.831899 16 C 6.063132 5.274741 5.440217 4.229283 4.234599 17 H 6.259877 5.484375 5.353088 4.364777 4.741490 18 H 6.154261 5.084929 5.527918 4.713793 4.426434 19 C 7.355114 6.686977 6.872727 5.344083 5.300390 20 H 8.217250 7.425014 7.576673 6.243846 6.270594 21 H 7.587909 6.900853 7.322086 5.734940 5.373670 22 H 7.499160 7.073907 7.060759 5.255439 5.438138 23 O 5.055249 5.022426 4.713305 2.630254 3.258751 24 H 5.268768 5.198536 4.619784 2.835216 3.822557 25 H 6.030281 5.732588 6.189295 4.235503 3.650685 26 H 5.170451 4.503265 5.376061 4.028625 2.920292 27 H 4.452196 4.425740 4.932150 2.970509 2.056407 11 12 13 14 15 11 H 0.000000 12 C 2.140784 0.000000 13 H 2.492966 1.093230 0.000000 14 H 2.491948 1.093849 1.752575 0.000000 15 H 3.074769 1.098579 1.758794 1.773597 0.000000 16 C 2.789928 2.987981 3.990571 2.651744 3.367138 17 H 3.194378 2.623534 3.642149 2.072938 2.824445 18 H 2.500261 3.166072 3.986452 2.674343 3.838856 19 C 4.194431 4.463083 5.498408 4.092099 4.670016 20 H 4.882124 4.970121 5.972614 4.380819 5.181991 21 H 4.413071 5.134214 6.116954 4.836814 5.458878 22 H 4.750262 4.755182 5.838928 4.530625 4.719545 23 O 3.386212 3.090819 4.073859 3.508804 2.836662 24 H 3.641059 2.738649 3.739722 3.085228 2.226244 25 H 3.740570 4.745775 5.644376 4.940781 4.998287 26 H 2.529601 4.210416 4.882449 4.418456 4.815869 27 H 3.128723 4.283008 4.964432 4.831327 4.553026 16 17 18 19 20 16 C 0.000000 17 H 1.097490 0.000000 18 H 1.098810 1.753180 0.000000 19 C 1.533249 2.140416 2.166668 0.000000 20 H 2.170967 2.405900 2.542802 1.095870 0.000000 21 H 2.198799 3.068712 2.500264 1.094301 1.762097 22 H 2.178028 2.552464 3.079607 1.094721 1.771110 23 O 2.441296 2.655053 3.382391 3.044387 3.960877 24 H 2.578420 2.369853 3.546532 3.294443 4.017584 25 H 2.748101 3.715452 3.228879 2.627126 3.694294 26 H 2.806253 3.819019 2.709568 3.358382 4.283065 27 H 3.493665 4.308892 3.868443 4.013370 5.087540 21 22 23 24 25 21 H 0.000000 22 H 1.771165 0.000000 23 O 3.590830 2.696512 0.000000 24 H 4.064566 2.930739 0.969207 0.000000 25 H 2.234136 2.671375 2.605592 3.483605 0.000000 26 H 2.967665 3.860489 3.323966 4.081712 1.775063 27 H 3.834820 4.047035 2.596742 3.507674 1.753001 26 27 26 H 0.000000 27 H 1.776122 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 -0.871899 -1.668731 -0.454110 2 6 0 -0.627328 -0.246546 0.058322 3 6 0 0.794544 0.270886 -0.362445 4 6 0 1.930945 -0.624842 0.178102 5 6 0 3.343025 -0.214503 -0.264371 6 1 0 4.071479 -0.978059 0.030517 7 1 0 3.405711 -0.104589 -1.354217 8 1 0 3.670812 0.729071 0.183981 9 1 0 1.876366 -0.645929 1.273268 10 1 0 1.767104 -1.655228 -0.152165 11 1 0 0.831724 0.225521 -1.462594 12 6 0 1.029337 1.739269 0.038231 13 1 0 2.013685 2.081993 -0.291543 14 1 0 0.297801 2.419222 -0.407888 15 1 0 0.996629 1.873329 1.128109 16 6 0 -1.729934 0.711537 -0.469924 17 1 0 -1.593560 1.685253 0.017687 18 1 0 -1.577770 0.888136 -1.543722 19 6 0 -3.174112 0.261535 -0.219518 20 1 0 -3.870625 1.072708 -0.459936 21 1 0 -3.457622 -0.599212 -0.832896 22 1 0 -3.321466 -0.008161 0.831179 23 8 0 -0.728383 -0.349732 1.487250 24 1 0 -0.631459 0.541096 1.856565 25 1 0 -1.865711 -2.015866 -0.161868 26 1 0 -0.798455 -1.706940 -1.546201 27 1 0 -0.155051 -2.376124 -0.031991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7592272 0.9330462 0.8381347 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 511.6679314154 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= 2.66D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004566 -0.000047 0.000460 Ang= -0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003936 0.000095 -0.000593 Ang= 0.46 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -390.915875543 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 -0.000263883 -0.000905655 -0.001820053 2 6 0.001197193 0.003467215 -0.000493629 3 6 0.000250197 -0.000109478 0.001241619 4 6 0.000903813 -0.000349941 0.000120968 5 6 0.000044270 -0.000588903 -0.000211259 6 1 0.000099969 -0.000203344 -0.000256710 7 1 0.000089721 0.000377738 -0.000152621 8 1 -0.000346591 0.000206751 0.000168635 9 1 -0.000381196 -0.000184633 0.000038288 10 1 -0.000255503 0.000134952 -0.000454976 11 1 -0.000801638 0.000008622 -0.000223295 12 6 0.000449996 0.001141720 0.001124153 13 1 0.000313592 -0.000420662 -0.000140437 14 1 0.000060860 -0.000391302 -0.000122379 15 1 -0.000309286 -0.000482032 0.000035276 16 6 -0.001350707 -0.000699665 0.000351342 17 1 -0.000063273 0.000402615 -0.000096483 18 1 0.000616811 -0.000394212 -0.000200636 19 6 -0.000648578 0.000368592 0.000279375 20 1 -0.000047673 0.000095220 0.000172041 21 1 0.000291619 -0.000101415 -0.000344887 22 1 0.000281582 -0.000505771 -0.000094327 23 8 -0.000617084 -0.001801481 -0.000790829 24 1 -0.000020707 0.000420226 0.001218642 25 1 -0.000272341 0.000297542 0.000316893 26 1 0.000244492 0.000403184 -0.000191509 27 1 0.000534345 -0.000185886 0.000526801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467215 RMS 0.000680712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575357 RMS 0.000459451 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00230 0.00230 0.00231 0.00274 Eigenvalues --- 0.00281 0.00378 0.01521 0.03145 0.03185 Eigenvalues --- 0.03239 0.03927 0.04699 0.04719 0.04804 Eigenvalues --- 0.04884 0.05171 0.05217 0.05277 0.05381 Eigenvalues --- 0.05391 0.05495 0.05502 0.05548 0.06429 Eigenvalues --- 0.07086 0.08617 0.08828 0.12366 0.12486 Eigenvalues --- 0.15089 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16055 0.16156 0.16680 Eigenvalues --- 0.17269 0.21621 0.21917 0.24901 0.26879 Eigenvalues --- 0.27629 0.27819 0.28110 0.28776 0.28819 Eigenvalues --- 0.29973 0.31653 0.31970 0.32058 0.32068 Eigenvalues --- 0.32087 0.32125 0.32152 0.32170 0.32201 Eigenvalues --- 0.32216 0.32230 0.32288 0.32333 0.32347 Eigenvalues --- 0.32382 0.32665 0.34455 0.43506 0.58074 RFO step: Lambda=-3.81505955D-04 EMin= 2.10590608D-03 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.04545870 RMS(Int)= 0.00067276 Iteration 2 RMS(Cart)= 0.00125882 RMS(Int)= 0.00002182 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89382 0.00117 0.00000 0.00783 0.00782 2.90164 R2 2.06454 0.00014 0.00000 -0.00081 -0.00081 2.06373 R3 2.06967 0.00051 0.00000 0.00109 0.00109 2.07077 R4 2.06358 0.00020 0.00000 -0.00163 -0.00163 2.06195 R5 2.96783 0.00053 0.00000 0.00495 0.00495 2.97278 R6 2.93529 -0.00015 0.00000 -0.00139 -0.00139 2.93390 R7 2.71404 0.00158 0.00000 0.00566 0.00566 2.71970 R8 2.91895 0.00079 0.00000 0.00523 0.00523 2.92419 R9 2.08193 -0.00027 0.00000 -0.00277 -0.00277 2.07916 R10 2.91031 0.00088 0.00000 0.00339 0.00339 2.91371 R11 2.90190 -0.00025 0.00000 -0.00171 -0.00171 2.90019 R12 2.07252 0.00034 0.00000 0.00035 0.00035 2.07287 R13 2.06803 0.00045 0.00000 -0.00090 -0.00090 2.06713 R14 2.07063 0.00032 0.00000 0.00016 0.00016 2.07079 R15 2.07334 0.00040 0.00000 0.00057 0.00057 2.07392 R16 2.06905 0.00010 0.00000 -0.00066 -0.00066 2.06839 R17 2.06591 0.00023 0.00000 0.00015 0.00015 2.06605 R18 2.06707 -0.00039 0.00000 -0.00259 -0.00259 2.06449 R19 2.07601 0.00053 0.00000 0.00134 0.00134 2.07736 R20 2.07396 -0.00013 0.00000 -0.00097 -0.00097 2.07299 R21 2.07645 0.00002 0.00000 -0.00165 -0.00165 2.07480 R22 2.89742 0.00009 0.00000 0.00041 0.00041 2.89783 R23 2.07089 0.00018 0.00000 -0.00044 -0.00044 2.07045 R24 2.06793 0.00030 0.00000 -0.00012 -0.00011 2.06782 R25 2.06872 0.00028 0.00000 0.00002 0.00002 2.06874 R26 1.83154 0.00121 0.00000 0.00513 0.00513 1.83667 A1 1.92929 -0.00038 0.00000 -0.00517 -0.00518 1.92411 A2 1.93410 0.00021 0.00000 0.00118 0.00118 1.93528 A3 1.94703 -0.00083 0.00000 -0.00559 -0.00559 1.94144 A4 1.89299 0.00010 0.00000 0.00041 0.00041 1.89340 A5 1.86285 0.00073 0.00000 0.00856 0.00856 1.87141 A6 1.89529 0.00022 0.00000 0.00107 0.00106 1.89636 A7 1.94005 -0.00066 0.00000 0.00835 0.00824 1.94830 A8 1.92375 -0.00009 0.00000 0.00532 0.00519 1.92894 A9 1.82861 0.00034 0.00000 -0.00469 -0.00464 1.82397 A10 1.92659 0.00130 0.00000 0.00958 0.00947 1.93606 A11 1.93257 -0.00049 0.00000 -0.01073 -0.01068 1.92189 A12 1.90999 -0.00048 0.00000 -0.00889 -0.00885 1.90114 A13 1.96196 -0.00155 0.00000 -0.00581 -0.00582 1.95614 A14 1.85931 -0.00033 0.00000 -0.00960 -0.00960 1.84971 A15 1.96325 0.00156 0.00000 0.00617 0.00617 1.96942 A16 1.87627 0.00054 0.00000 0.00505 0.00501 1.88128 A17 1.92804 -0.00001 0.00000 -0.00165 -0.00164 1.92640 A18 1.86911 -0.00020 0.00000 0.00620 0.00621 1.87532 A19 2.00504 0.00073 0.00000 0.00331 0.00331 2.00835 A20 1.90074 -0.00040 0.00000 -0.00420 -0.00421 1.89653 A21 1.90735 -0.00037 0.00000 -0.00128 -0.00128 1.90607 A22 1.91626 0.00000 0.00000 0.00260 0.00260 1.91886 A23 1.87791 -0.00010 0.00000 0.00076 0.00076 1.87866 A24 1.85023 0.00010 0.00000 -0.00151 -0.00152 1.84871 A25 1.92578 0.00000 0.00000 0.00122 0.00122 1.92700 A26 1.94499 -0.00010 0.00000 -0.00199 -0.00199 1.94300 A27 1.96881 -0.00044 0.00000 -0.00443 -0.00443 1.96437 A28 1.87460 0.00007 0.00000 0.00106 0.00106 1.87566 A29 1.86639 0.00032 0.00000 0.00527 0.00527 1.87166 A30 1.87897 0.00019 0.00000 -0.00065 -0.00066 1.87831 A31 1.93660 -0.00032 0.00000 -0.00297 -0.00298 1.93362 A32 1.96559 0.00018 0.00000 0.00130 0.00130 1.96688 A33 1.94972 -0.00033 0.00000 -0.00502 -0.00503 1.94469 A34 1.85904 0.00028 0.00000 0.00896 0.00896 1.86799 A35 1.86274 0.00016 0.00000 -0.00129 -0.00131 1.86143 A36 1.88477 0.00006 0.00000 -0.00045 -0.00045 1.88432 A37 1.88383 0.00054 0.00000 0.00456 0.00457 1.88840 A38 1.91046 -0.00048 0.00000 -0.01027 -0.01025 1.90021 A39 2.01755 -0.00058 0.00000 -0.00341 -0.00341 2.01415 A40 1.84874 -0.00011 0.00000 -0.00144 -0.00146 1.84729 A41 1.88060 -0.00006 0.00000 0.00292 0.00291 1.88351 A42 1.91474 0.00072 0.00000 0.00796 0.00793 1.92267 A43 1.92365 0.00013 0.00000 0.00296 0.00297 1.92662 A44 1.96421 -0.00033 0.00000 -0.00409 -0.00411 1.96009 A45 1.93461 -0.00054 0.00000 -0.00658 -0.00659 1.92802 A46 1.86983 0.00025 0.00000 0.00535 0.00536 1.87518 A47 1.88322 0.00031 0.00000 0.00454 0.00454 1.88777 A48 1.88528 0.00024 0.00000 -0.00152 -0.00156 1.88372 A49 1.88183 -0.00080 0.00000 -0.00815 -0.00815 1.87369 D1 -3.13480 -0.00060 -0.00001 -0.00157 -0.00158 -3.13638 D2 -0.99283 0.00055 -0.00001 0.02006 0.02006 -0.97277 D3 1.06029 0.00012 -0.00001 0.00965 0.00964 1.06993 D4 -1.03555 -0.00059 -0.00001 -0.00369 -0.00370 -1.03925 D5 1.10642 0.00056 -0.00001 0.01795 0.01795 1.12437 D6 -3.12364 0.00013 -0.00001 0.00753 0.00753 -3.11612 D7 1.07852 -0.00073 -0.00001 -0.00532 -0.00534 1.07318 D8 -3.06270 0.00042 -0.00001 0.01631 0.01631 -3.04639 D9 -1.00958 -0.00001 -0.00001 0.00589 0.00589 -1.00369 D10 -1.03310 0.00055 0.00001 0.07195 0.07197 -0.96113 D11 1.01766 0.00014 0.00000 0.06893 0.06900 1.08665 D12 3.06044 0.00055 0.00001 0.07389 0.07392 3.13436 D13 3.10976 0.00021 0.00001 0.05274 0.05270 -3.12073 D14 -1.12267 -0.00020 0.00001 0.04972 0.04973 -1.07294 D15 0.92012 0.00021 0.00001 0.05468 0.05465 0.97477 D16 0.99193 0.00027 0.00001 0.06466 0.06465 1.05658 D17 3.04269 -0.00014 0.00000 0.06165 0.06168 3.10437 D18 -1.19771 0.00027 0.00000 0.06660 0.06660 -1.13111 D19 3.01895 0.00007 -0.00001 0.03296 0.03293 3.05188 D20 -1.25973 -0.00001 -0.00001 0.02837 0.02833 -1.23140 D21 0.91253 0.00013 -0.00001 0.02802 0.02801 0.94053 D22 -1.11440 0.00007 -0.00002 0.05372 0.05372 -1.06067 D23 0.89012 -0.00001 -0.00002 0.04913 0.04912 0.93924 D24 3.06237 0.00012 -0.00002 0.04878 0.04880 3.11117 D25 1.01678 -0.00001 -0.00001 0.04068 0.04066 1.05744 D26 3.02130 -0.00009 -0.00001 0.03609 0.03606 3.05735 D27 -1.08964 0.00005 -0.00001 0.03574 0.03573 -1.05390 D28 -3.08469 -0.00015 0.00000 0.00772 0.00773 -3.07696 D29 1.10539 0.00069 0.00000 0.00614 0.00616 1.11156 D30 -1.02220 -0.00030 0.00000 0.00705 0.00702 -1.01518 D31 3.08559 -0.00070 -0.00001 -0.01041 -0.01043 3.07516 D32 -1.04038 -0.00048 -0.00001 -0.00791 -0.00793 -1.04832 D33 0.97344 -0.00079 -0.00001 -0.01271 -0.01273 0.96071 D34 1.04493 0.00025 -0.00001 0.00142 0.00143 1.04635 D35 -3.08105 0.00046 -0.00001 0.00393 0.00393 -3.07712 D36 -1.06722 0.00015 -0.00001 -0.00088 -0.00087 -1.06809 D37 -0.98889 0.00018 -0.00001 -0.00800 -0.00801 -0.99690 D38 1.16832 0.00039 -0.00001 -0.00550 -0.00551 1.16281 D39 -3.10104 0.00009 -0.00001 -0.01030 -0.01030 -3.11135 D40 -3.11296 -0.00063 0.00000 -0.03305 -0.03306 3.13717 D41 -1.03080 -0.00037 0.00000 -0.02281 -0.02282 -1.05361 D42 1.09392 -0.00040 0.00000 -0.02614 -0.02616 1.06776 D43 0.96224 0.00023 0.00000 -0.02878 -0.02877 0.93347 D44 3.04440 0.00049 0.00000 -0.01853 -0.01853 3.02587 D45 -1.11406 0.00046 0.00000 -0.02187 -0.02187 -1.13594 D46 -1.07602 -0.00029 0.00000 -0.03747 -0.03745 -1.11348 D47 1.00614 -0.00004 0.00000 -0.02723 -0.02721 0.97893 D48 3.13086 -0.00006 0.00000 -0.03056 -0.03056 3.10031 D49 -2.99217 0.00002 0.00000 -0.01870 -0.01869 -3.01086 D50 -0.91119 0.00004 0.00000 -0.01785 -0.01785 -0.92904 D51 1.20483 -0.00010 0.00001 -0.02330 -0.02329 1.18154 D52 1.14208 0.00001 0.00000 -0.01761 -0.01761 1.12447 D53 -3.06013 0.00003 0.00000 -0.01677 -0.01677 -3.07690 D54 -0.94410 -0.00010 0.00000 -0.02222 -0.02221 -0.96631 D55 -0.86398 -0.00005 0.00000 -0.01758 -0.01758 -0.88156 D56 1.21700 -0.00002 0.00000 -0.01674 -0.01674 1.20026 D57 -2.95016 -0.00016 0.00000 -0.02219 -0.02218 -2.97234 D58 2.96440 0.00020 0.00000 -0.01181 -0.01180 2.95260 D59 -1.23274 0.00038 0.00000 -0.00569 -0.00569 -1.23843 D60 0.88070 0.00007 0.00000 -0.01518 -0.01516 0.86554 D61 0.85624 -0.00008 0.00000 -0.01764 -0.01763 0.83861 D62 2.94228 0.00010 0.00000 -0.01152 -0.01152 2.93076 D63 -1.22747 -0.00020 0.00000 -0.02101 -0.02098 -1.24845 D64 -1.14876 -0.00029 0.00000 -0.02165 -0.02166 -1.17042 D65 0.93729 -0.00011 0.00000 -0.01553 -0.01555 0.92174 D66 3.05073 -0.00042 0.00000 -0.02502 -0.02501 3.02571 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.171923 0.001800 NO RMS Displacement 0.045339 0.001200 NO Predicted change in Energy=-2.040181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030700 -0.020435 0.000498 2 6 0 0.008733 0.026132 1.535117 3 6 0 1.462562 0.028290 2.136044 4 6 0 2.300684 -1.172250 1.635302 5 6 0 3.760955 -1.187835 2.107227 6 1 0 4.315947 -1.988923 1.606175 7 1 0 4.265833 -0.241673 1.874171 8 1 0 3.851991 -1.355218 3.185062 9 1 0 1.799944 -2.100269 1.937394 10 1 0 2.305777 -1.176356 0.541442 11 1 0 1.940771 0.948597 1.768766 12 6 0 1.473194 0.084962 3.676832 13 1 0 2.497810 0.080404 4.058232 14 1 0 0.989865 0.982829 4.068927 15 1 0 0.970358 -0.789260 4.114244 16 6 0 -0.798043 1.256527 2.030767 17 1 0 -0.868038 1.202437 3.124171 18 1 0 -0.226228 2.167859 1.811758 19 6 0 -2.221024 1.378446 1.472399 20 1 0 -2.778028 2.151981 2.012592 21 1 0 -2.229360 1.648437 0.412023 22 1 0 -2.758175 0.431009 1.583156 23 8 0 -0.685116 -1.173857 1.922291 24 1 0 -0.775167 -1.157291 2.889890 25 1 0 -0.988275 -0.015749 -0.392313 26 1 0 0.564844 0.844343 -0.408935 27 1 0 0.511922 -0.930779 -0.360442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535483 0.000000 3 C 2.571607 1.573130 0.000000 4 C 3.025242 2.588281 1.547413 0.000000 5 C 4.440263 3.984997 2.600462 1.534714 0.000000 6 H 4.981615 4.755796 3.534362 2.174647 1.095815 7 H 4.636372 4.278969 2.828389 2.187428 1.097470 8 H 5.150278 4.404666 2.953625 2.200406 1.094547 9 H 3.347761 2.809243 2.164266 1.096913 2.169549 10 H 2.608591 2.776649 2.169087 1.093879 2.137606 11 H 2.777439 2.153672 1.100246 2.155306 2.827007 12 C 3.950612 2.595198 1.541867 2.536369 3.052462 13 H 4.749949 3.544652 2.183864 2.734702 2.647714 14 H 4.298681 2.880639 2.206949 3.505017 4.029764 15 H 4.289168 2.870798 2.196344 2.839296 3.460407 16 C 2.537605 1.552555 2.574876 3.956951 5.173511 17 H 3.472820 2.162755 2.790468 4.230446 5.308027 18 H 2.852246 2.172263 2.744983 4.191986 5.219733 19 C 3.032099 2.608544 3.978964 5.194077 6.540098 20 H 4.081283 3.537407 4.744250 6.081626 7.343135 21 H 2.839429 2.983668 4.384908 5.474851 6.841201 22 H 3.238276 2.796786 4.275803 5.307091 6.737534 23 O 2.352884 1.439203 2.470500 2.999561 4.449938 24 H 3.207873 1.962243 2.642219 3.321909 4.603249 25 H 1.092077 2.170430 3.521524 4.033109 5.493330 26 H 1.095803 2.181300 2.819355 3.355398 4.547081 27 H 1.091136 2.182206 2.838305 2.690906 4.087993 6 7 8 9 10 6 H 0.000000 7 H 1.768394 0.000000 8 H 1.763441 1.769091 0.000000 9 H 2.540153 3.088525 2.514493 0.000000 10 H 2.415514 2.547865 3.067816 1.748761 0.000000 11 H 3.781128 2.614147 3.311528 3.056771 2.480923 12 C 4.082875 3.339926 2.823939 2.812053 3.480630 13 H 3.687861 2.828385 2.158064 3.120946 3.739537 14 H 5.095025 4.128961 3.799927 3.834730 4.340145 15 H 4.350008 4.022180 3.080178 2.673132 3.833810 16 C 6.071748 5.283177 5.456778 4.245743 4.215531 17 H 6.273977 5.477643 5.368797 4.408450 4.733101 18 H 6.160557 5.097877 5.561466 4.726317 4.382753 19 C 7.354527 6.698172 6.876601 5.337214 5.280684 20 H 8.224156 7.440747 7.591593 6.248608 6.251974 21 H 7.582706 6.920832 7.327654 5.710941 5.344499 22 H 7.476617 7.062144 7.032141 5.225830 5.414093 23 O 5.076898 5.038172 4.713048 2.652167 3.294266 24 H 5.315918 5.223191 4.640786 2.903042 3.873989 25 H 6.001845 5.726573 6.166033 4.188905 3.615202 26 H 5.114571 4.482111 5.344176 3.962508 2.831481 27 H 4.411107 4.422693 4.889459 2.882145 2.022775 11 12 13 14 15 11 H 0.000000 12 C 2.145975 0.000000 13 H 2.511117 1.093309 0.000000 14 H 2.489203 1.092479 1.757380 0.000000 15 H 3.076217 1.099289 1.758568 1.772776 0.000000 16 C 2.768495 3.039838 4.044321 2.725000 3.413702 17 H 3.129051 2.652461 3.668837 2.095852 2.885619 18 H 2.486831 3.271849 4.101768 2.824534 3.934185 19 C 4.194417 4.492201 5.535236 4.148286 4.675811 20 H 4.875925 5.011502 6.025823 4.448870 5.207517 21 H 4.440779 5.178063 6.172496 4.917255 5.466901 22 H 4.731008 4.733679 5.820164 4.531156 4.668771 23 O 3.379891 3.053088 4.033167 3.473458 2.773656 24 H 3.614969 2.686559 3.689078 3.014231 2.163643 25 H 3.765572 4.756776 5.654148 4.981251 4.974296 26 H 2.578066 4.253852 4.927022 4.500119 4.826204 27 H 3.179181 4.272629 4.948831 4.848674 4.500335 16 17 18 19 20 16 C 0.000000 17 H 1.096977 0.000000 18 H 1.097935 1.751110 0.000000 19 C 1.533464 2.142405 2.171991 0.000000 20 H 2.173133 2.405266 2.559740 1.095636 0.000000 21 H 2.196040 3.067224 2.498318 1.094241 1.765337 22 H 2.173466 2.557821 3.078906 1.094731 1.773853 23 O 2.435423 2.669223 3.374887 3.012585 3.930602 24 H 2.562252 2.373148 3.538407 3.244956 3.966407 25 H 2.743391 3.723452 3.194806 2.634503 3.699438 26 H 2.824801 3.829389 2.703510 3.403784 4.329955 27 H 3.495454 4.312474 3.855499 4.020052 5.094946 21 22 23 24 25 21 H 0.000000 22 H 1.770121 0.000000 23 O 3.554004 2.643517 0.000000 24 H 4.015795 2.857021 0.971921 0.000000 25 H 2.226380 2.689725 2.605861 3.481578 0.000000 26 H 3.021277 3.896374 3.327183 4.084656 1.775447 27 H 3.842354 4.040492 2.588988 3.503222 1.757522 26 27 26 H 0.000000 27 H 1.776572 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 -0.849270 -1.694650 -0.378848 2 6 0 -0.628880 -0.236751 0.049716 3 6 0 0.797093 0.280825 -0.366760 4 6 0 1.926680 -0.627331 0.175249 5 6 0 3.343494 -0.237185 -0.267212 6 1 0 4.065301 -0.999799 0.046196 7 1 0 3.410573 -0.149066 -1.359080 8 1 0 3.670273 0.714873 0.162711 9 1 0 1.868182 -0.644545 1.270466 10 1 0 1.749066 -1.656215 -0.150977 11 1 0 0.826978 0.234920 -1.465642 12 6 0 1.044465 1.746907 0.041608 13 1 0 2.044648 2.070048 -0.259288 14 1 0 0.333475 2.437940 -0.417171 15 1 0 0.986654 1.875243 1.131849 16 6 0 -1.741912 0.675805 -0.532374 17 1 0 -1.601777 1.686485 -0.129576 18 1 0 -1.598391 0.763019 -1.617389 19 6 0 -3.179049 0.239613 -0.222715 20 1 0 -3.885800 1.029632 -0.499825 21 1 0 -3.465887 -0.663669 -0.769678 22 1 0 -3.295632 0.037254 0.846815 23 8 0 -0.747379 -0.260737 1.483831 24 1 0 -0.673121 0.656605 1.796242 25 1 0 -1.846273 -2.028649 -0.083787 26 1 0 -0.754672 -1.800961 -1.465372 27 1 0 -0.130296 -2.360621 0.100880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7606398 0.9316490 0.8361958 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 511.4080313899 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= 2.69D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.016781 0.001105 -0.000348 Ang= 1.93 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) = -390.915940672 A.U. after 10 cycles NFock= 10 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 0.000214815 0.000853522 0.001177789 2 6 -0.000380470 -0.000518501 0.000780305 3 6 -0.000593506 -0.000365616 -0.000917867 4 6 -0.000081781 0.000363849 0.000232446 5 6 -0.000370976 0.000207829 -0.000073219 6 1 0.000048195 -0.000171465 0.000018421 7 1 0.000122046 0.000156803 -0.000103431 8 1 0.000322867 -0.000281314 0.000215605 9 1 -0.000204816 -0.000234926 0.000224599 10 1 0.000331731 0.000277420 -0.000374497 11 1 0.000811644 0.000501842 -0.000023138 12 6 -0.000663058 -0.000554327 -0.000840716 13 1 -0.000189689 0.000464719 0.000147737 14 1 -0.000216418 0.000742206 0.000284148 15 1 0.000268663 -0.000070615 -0.000056202 16 6 0.001151856 -0.000096855 -0.000331709 17 1 0.000105509 -0.000051506 0.000372489 18 1 0.000051108 0.000833612 -0.000208494 19 6 0.000306100 -0.000229699 0.000034228 20 1 -0.000061393 0.000154332 -0.000044536 21 1 -0.000079661 0.000266384 -0.000251130 22 1 -0.000096333 -0.000103029 0.000051863 23 8 -0.000421796 -0.001849626 0.001449212 24 1 -0.000150084 -0.000100257 -0.001546904 25 1 -0.000228352 0.000021798 -0.000107451 26 1 0.000200773 0.000162877 -0.000003155 27 1 -0.000196974 -0.000379460 -0.000106396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849626 RMS 0.000499457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001875389 RMS 0.000405238 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 3 2 4 5 DE= -6.51D-05 DEPred=-2.04D-04 R= 3.19D-01 Trust test= 3.19D-01 RLast= 2.59D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00202 0.00230 0.00231 0.00257 0.00280 Eigenvalues --- 0.00283 0.00423 0.01507 0.03153 0.03192 Eigenvalues --- 0.03221 0.04651 0.04690 0.04712 0.04719 Eigenvalues --- 0.04994 0.05204 0.05278 0.05309 0.05417 Eigenvalues --- 0.05427 0.05497 0.05535 0.05558 0.06531 Eigenvalues --- 0.07089 0.08577 0.08861 0.12361 0.12528 Eigenvalues --- 0.14753 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16040 0.16097 0.16226 0.16749 Eigenvalues --- 0.17958 0.21624 0.22015 0.26503 0.26588 Eigenvalues --- 0.27678 0.27822 0.28481 0.28774 0.28821 Eigenvalues --- 0.30051 0.31832 0.31995 0.32066 0.32084 Eigenvalues --- 0.32100 0.32115 0.32159 0.32168 0.32206 Eigenvalues --- 0.32226 0.32241 0.32289 0.32343 0.32369 Eigenvalues --- 0.32517 0.32611 0.34758 0.42019 0.59067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.87049570D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62663 0.37337 Iteration 1 RMS(Cart)= 0.01205742 RMS(Int)= 0.00014778 Iteration 2 RMS(Cart)= 0.00015743 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90164 -0.00099 -0.00292 0.00041 -0.00252 2.89913 R2 2.06373 0.00026 0.00030 0.00045 0.00076 2.06448 R3 2.07077 0.00022 -0.00041 0.00109 0.00068 2.07145 R4 2.06195 0.00026 0.00061 0.00042 0.00103 2.06298 R5 2.97278 -0.00087 -0.00185 -0.00058 -0.00243 2.97036 R6 2.93390 -0.00021 0.00052 -0.00087 -0.00035 2.93355 R7 2.71970 0.00188 -0.00211 0.00498 0.00287 2.72257 R8 2.92419 -0.00019 -0.00195 0.00137 -0.00058 2.92361 R9 2.07916 0.00078 0.00103 0.00076 0.00180 2.08096 R10 2.91371 -0.00046 -0.00127 0.00062 -0.00064 2.91306 R11 2.90019 0.00013 0.00064 -0.00030 0.00034 2.90053 R12 2.07287 0.00035 -0.00013 0.00106 0.00093 2.07379 R13 2.06713 0.00038 0.00034 0.00104 0.00138 2.06851 R14 2.07079 0.00015 -0.00006 0.00059 0.00053 2.07132 R15 2.07392 0.00022 -0.00021 0.00089 0.00068 2.07459 R16 2.06839 0.00027 0.00025 0.00048 0.00072 2.06912 R17 2.06605 -0.00012 -0.00006 -0.00004 -0.00009 2.06596 R18 2.06449 0.00081 0.00097 0.00066 0.00163 2.06611 R19 2.07736 -0.00009 -0.00050 0.00055 0.00005 2.07741 R20 2.07299 0.00037 0.00036 0.00036 0.00073 2.07371 R21 2.07480 0.00076 0.00062 0.00121 0.00182 2.07662 R22 2.89783 0.00001 -0.00015 0.00019 0.00003 2.89786 R23 2.07045 0.00012 0.00017 0.00030 0.00046 2.07091 R24 2.06782 0.00030 0.00004 0.00084 0.00088 2.06869 R25 2.06874 0.00014 -0.00001 0.00052 0.00052 2.06926 R26 1.83667 -0.00152 -0.00192 0.00002 -0.00190 1.83477 A1 1.92411 -0.00001 0.00193 -0.00179 0.00014 1.92425 A2 1.93528 -0.00008 -0.00044 0.00041 -0.00003 1.93525 A3 1.94144 0.00004 0.00209 -0.00269 -0.00061 1.94084 A4 1.89340 0.00006 -0.00015 0.00062 0.00046 1.89386 A5 1.87141 -0.00011 -0.00319 0.00243 -0.00076 1.87064 A6 1.89636 0.00011 -0.00040 0.00120 0.00080 1.89716 A7 1.94830 0.00046 -0.00308 -0.00093 -0.00399 1.94431 A8 1.92894 -0.00009 -0.00194 -0.00132 -0.00324 1.92570 A9 1.82397 -0.00043 0.00173 -0.00126 0.00047 1.82444 A10 1.93606 -0.00109 -0.00354 -0.00052 -0.00405 1.93201 A11 1.92189 0.00039 0.00399 0.00045 0.00442 1.92631 A12 1.90114 0.00084 0.00330 0.00370 0.00700 1.90814 A13 1.95614 0.00056 0.00217 -0.00200 0.00017 1.95631 A14 1.84971 0.00044 0.00358 -0.00177 0.00182 1.85152 A15 1.96942 -0.00138 -0.00230 -0.00068 -0.00299 1.96643 A16 1.88128 -0.00047 -0.00187 0.00048 -0.00137 1.87991 A17 1.92640 0.00086 0.00061 0.00349 0.00410 1.93050 A18 1.87532 -0.00003 -0.00232 0.00040 -0.00192 1.87340 A19 2.00835 0.00052 -0.00124 0.00311 0.00188 2.01023 A20 1.89653 -0.00019 0.00157 -0.00152 0.00005 1.89659 A21 1.90607 -0.00013 0.00048 -0.00235 -0.00187 1.90420 A22 1.91886 -0.00011 -0.00097 0.00144 0.00047 1.91933 A23 1.87866 -0.00032 -0.00028 -0.00172 -0.00200 1.87666 A24 1.84871 0.00022 0.00057 0.00085 0.00142 1.85013 A25 1.92700 -0.00013 -0.00046 -0.00064 -0.00109 1.92591 A26 1.94300 -0.00003 0.00074 -0.00050 0.00024 1.94324 A27 1.96437 0.00044 0.00165 0.00023 0.00189 1.96627 A28 1.87566 0.00002 -0.00039 0.00008 -0.00031 1.87535 A29 1.87166 -0.00025 -0.00197 0.00032 -0.00164 1.87001 A30 1.87831 -0.00007 0.00025 0.00054 0.00079 1.87911 A31 1.93362 0.00026 0.00111 -0.00049 0.00062 1.93424 A32 1.96688 -0.00008 -0.00048 0.00035 -0.00013 1.96675 A33 1.94469 0.00000 0.00188 -0.00125 0.00064 1.94532 A34 1.86799 -0.00028 -0.00334 0.00054 -0.00280 1.86519 A35 1.86143 -0.00005 0.00049 -0.00020 0.00029 1.86172 A36 1.88432 0.00014 0.00017 0.00113 0.00129 1.88562 A37 1.88840 -0.00012 -0.00171 0.00205 0.00034 1.88874 A38 1.90021 0.00033 0.00383 -0.00227 0.00155 1.90176 A39 2.01415 -0.00006 0.00127 -0.00179 -0.00051 2.01363 A40 1.84729 -0.00001 0.00054 -0.00016 0.00039 1.84768 A41 1.88351 0.00018 -0.00109 0.00168 0.00060 1.88412 A42 1.92267 -0.00032 -0.00296 0.00070 -0.00225 1.92042 A43 1.92662 0.00000 -0.00111 0.00089 -0.00022 1.92639 A44 1.96009 0.00010 0.00154 -0.00117 0.00037 1.96047 A45 1.92802 0.00003 0.00246 -0.00213 0.00034 1.92835 A46 1.87518 -0.00015 -0.00200 0.00076 -0.00124 1.87394 A47 1.88777 -0.00001 -0.00170 0.00175 0.00005 1.88782 A48 1.88372 0.00002 0.00058 0.00008 0.00067 1.88440 A49 1.87369 0.00037 0.00304 -0.00158 0.00146 1.87515 D1 -3.13638 0.00058 0.00059 0.02643 0.02702 -3.10936 D2 -0.97277 -0.00056 -0.00749 0.02412 0.01663 -0.95614 D3 1.06993 0.00014 -0.00360 0.02713 0.02353 1.09346 D4 -1.03925 0.00059 0.00138 0.02629 0.02768 -1.01157 D5 1.12437 -0.00055 -0.00670 0.02399 0.01728 1.14165 D6 -3.11612 0.00016 -0.00281 0.02699 0.02418 -3.09194 D7 1.07318 0.00070 0.00199 0.02627 0.02826 1.10144 D8 -3.04639 -0.00044 -0.00609 0.02396 0.01787 -3.02852 D9 -1.00369 0.00026 -0.00220 0.02697 0.02477 -0.97892 D10 -0.96113 -0.00010 -0.02687 0.01918 -0.00769 -0.96882 D11 1.08665 -0.00010 -0.02576 0.01763 -0.00815 1.07850 D12 3.13436 -0.00061 -0.02760 0.01664 -0.01096 3.12340 D13 -3.12073 0.00047 -0.01968 0.02195 0.00228 -3.11845 D14 -1.07294 0.00048 -0.01857 0.02039 0.00182 -1.07112 D15 0.97477 -0.00003 -0.02040 0.01941 -0.00099 0.97378 D16 1.05658 -0.00012 -0.02414 0.01735 -0.00678 1.04980 D17 3.10437 -0.00012 -0.02303 0.01579 -0.00724 3.09713 D18 -1.13111 -0.00063 -0.02487 0.01481 -0.01006 -1.14116 D19 3.05188 0.00006 -0.01230 0.01649 0.00419 3.05607 D20 -1.23140 0.00016 -0.01058 0.01620 0.00563 -1.22577 D21 0.94053 -0.00004 -0.01046 0.01396 0.00350 0.94403 D22 -1.06067 -0.00019 -0.02006 0.01397 -0.00609 -1.06677 D23 0.93924 -0.00009 -0.01834 0.01368 -0.00465 0.93459 D24 3.11117 -0.00029 -0.01822 0.01144 -0.00678 3.10438 D25 1.05744 0.00015 -0.01518 0.01662 0.00144 1.05889 D26 3.05735 0.00025 -0.01346 0.01634 0.00288 3.06024 D27 -1.05390 0.00005 -0.01334 0.01410 0.00076 -1.05315 D28 -3.07696 0.00027 -0.00288 0.00789 0.00500 -3.07196 D29 1.11156 -0.00022 -0.00230 0.00948 0.00719 1.11874 D30 -1.01518 0.00034 -0.00262 0.00746 0.00484 -1.01034 D31 3.07516 0.00040 0.00389 0.00080 0.00470 3.07985 D32 -1.04832 0.00047 0.00296 0.00374 0.00671 -1.04161 D33 0.96071 0.00056 0.00475 0.00267 0.00743 0.96814 D34 1.04635 -0.00017 -0.00053 0.00377 0.00323 1.04958 D35 -3.07712 -0.00009 -0.00147 0.00671 0.00524 -3.07187 D36 -1.06809 -0.00001 0.00032 0.00564 0.00596 -1.06213 D37 -0.99690 -0.00033 0.00299 0.00109 0.00408 -0.99282 D38 1.16281 -0.00026 0.00206 0.00404 0.00610 1.16891 D39 -3.11135 -0.00017 0.00385 0.00296 0.00681 -3.10453 D40 3.13717 0.00044 0.01234 0.01808 0.03042 -3.11560 D41 -1.05361 0.00021 0.00852 0.01866 0.02718 -1.02643 D42 1.06776 0.00033 0.00977 0.01946 0.02923 1.09700 D43 0.93347 0.00008 0.01074 0.01849 0.02924 0.96270 D44 3.02587 -0.00015 0.00692 0.01908 0.02600 3.05187 D45 -1.13594 -0.00003 0.00817 0.01988 0.02805 -1.10789 D46 -1.11348 0.00019 0.01398 0.01579 0.02976 -1.08371 D47 0.97893 -0.00005 0.01016 0.01637 0.02653 1.00546 D48 3.10031 0.00008 0.01141 0.01717 0.02858 3.12889 D49 -3.01086 0.00004 0.00698 -0.00291 0.00407 -3.00679 D50 -0.92904 -0.00004 0.00667 -0.00355 0.00312 -0.92592 D51 1.18154 0.00015 0.00870 -0.00304 0.00566 1.18720 D52 1.12447 0.00000 0.00657 -0.00434 0.00224 1.12671 D53 -3.07690 -0.00008 0.00626 -0.00498 0.00129 -3.07561 D54 -0.96631 0.00011 0.00829 -0.00447 0.00382 -0.96249 D55 -0.88156 -0.00003 0.00656 -0.00516 0.00141 -0.88015 D56 1.20026 -0.00011 0.00625 -0.00579 0.00046 1.20072 D57 -2.97234 0.00009 0.00828 -0.00528 0.00299 -2.96935 D58 2.95260 -0.00003 0.00441 -0.00626 -0.00186 2.95074 D59 -1.23843 -0.00015 0.00213 -0.00547 -0.00334 -1.24178 D60 0.86554 -0.00004 0.00566 -0.00764 -0.00199 0.86355 D61 0.83861 0.00003 0.00658 -0.00899 -0.00241 0.83620 D62 2.93076 -0.00009 0.00430 -0.00819 -0.00389 2.92687 D63 -1.24845 0.00003 0.00783 -0.01037 -0.00254 -1.25099 D64 -1.17042 0.00011 0.00809 -0.01010 -0.00201 -1.17243 D65 0.92174 -0.00001 0.00581 -0.00931 -0.00349 0.91824 D66 3.02571 0.00010 0.00934 -0.01149 -0.00214 3.02357 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.078425 0.001800 NO RMS Displacement 0.012069 0.001200 NO Predicted change in Energy=-7.452076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030844 -0.020055 0.004355 2 6 0 0.006489 0.019457 1.537805 3 6 0 1.460646 0.026587 2.134526 4 6 0 2.300367 -1.172944 1.634992 5 6 0 3.760704 -1.189517 2.107263 6 1 0 4.315537 -1.988574 1.602197 7 1 0 4.265632 -0.242148 1.877560 8 1 0 3.853752 -1.362979 3.184353 9 1 0 1.798919 -2.101872 1.934887 10 1 0 2.307911 -1.173854 0.540408 11 1 0 1.937993 0.947147 1.763928 12 6 0 1.470510 0.091962 3.674633 13 1 0 2.494730 0.121904 4.055809 14 1 0 0.961675 0.978625 4.062331 15 1 0 0.994899 -0.794521 4.117845 16 6 0 -0.795782 1.252748 2.032984 17 1 0 -0.866365 1.199464 3.126776 18 1 0 -0.222015 2.163785 1.813019 19 6 0 -2.217800 1.379570 1.473208 20 1 0 -2.773184 2.153968 2.014327 21 1 0 -2.224611 1.652919 0.413201 22 1 0 -2.758104 0.433328 1.581518 23 8 0 -0.686311 -1.184702 1.919518 24 1 0 -0.782269 -1.171376 2.885591 25 1 0 -0.987230 0.008576 -0.390880 26 1 0 0.585211 0.834898 -0.399762 27 1 0 0.492289 -0.940040 -0.359603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534152 0.000000 3 C 2.565957 1.571846 0.000000 4 C 3.023055 2.587111 1.547107 0.000000 5 C 4.438661 3.984975 2.601906 1.534893 0.000000 6 H 4.978630 4.754391 3.534777 2.174222 1.096095 7 H 4.635909 4.280674 2.829522 2.188033 1.097828 8 H 5.150772 4.407231 2.959728 2.202190 1.094929 9 H 3.344698 2.805444 2.164399 1.097404 2.170415 10 H 2.608379 2.777650 2.167979 1.094611 2.136794 11 H 2.769259 2.154634 1.101196 2.154698 2.829397 12 C 3.944125 2.591263 1.541525 2.539446 3.056767 13 H 4.743960 3.541494 2.183974 2.752229 2.668211 14 H 4.281468 2.864544 2.207211 3.509034 4.044464 15 H 4.295346 2.880299 2.196519 2.830550 3.442112 16 C 2.533510 1.552368 2.570067 3.953291 5.170274 17 H 3.470118 2.163127 2.788401 4.228703 5.306261 18 H 2.846815 2.173959 2.739038 4.186629 5.214716 19 C 3.028676 2.607976 3.974779 5.191852 6.537946 20 H 4.077859 3.536918 4.739780 6.078911 7.340247 21 H 2.837794 2.985086 4.380529 5.472997 6.839099 22 H 3.235928 2.795742 4.274238 5.307645 6.738315 23 O 2.353415 1.440721 2.474445 3.000223 4.450979 24 H 3.207524 1.963861 2.651393 3.326657 4.609200 25 H 1.092476 2.169659 3.517115 4.038370 5.497182 26 H 1.096165 2.180374 2.800423 3.333678 4.524067 27 H 1.091682 2.181008 2.844778 2.702184 4.102463 6 7 8 9 10 6 H 0.000000 7 H 1.768705 0.000000 8 H 1.762904 1.770202 0.000000 9 H 2.541040 3.089746 2.515843 0.000000 10 H 2.412826 2.547298 3.068524 1.750674 0.000000 11 H 3.781181 2.616341 3.320305 3.056973 2.476386 12 C 4.088741 3.339732 2.834973 2.819127 3.482370 13 H 3.713445 2.830795 2.193458 3.150816 3.751258 14 H 5.109297 4.144833 3.823358 3.836204 4.341597 15 H 4.333692 4.002710 3.060653 2.668506 3.829615 16 C 6.067728 5.279846 5.457641 4.242118 4.212967 17 H 6.272164 5.475051 5.371121 4.407172 4.732649 18 H 6.154340 5.092313 5.561519 4.721743 4.377202 19 C 7.351566 6.695398 6.878469 5.335505 5.279408 20 H 8.220734 7.436734 7.593034 6.246809 6.250150 21 H 7.579427 6.918011 7.329490 5.709884 5.343275 22 H 7.476793 7.062349 7.036508 5.226717 5.415852 23 O 5.075962 5.041023 4.716330 2.649115 3.296579 24 H 5.320014 5.230765 4.649588 2.903825 3.879318 25 H 6.006688 5.727236 6.172403 4.198310 3.622622 26 H 5.088729 4.460013 5.325402 3.943132 2.808327 27 H 4.423269 4.441855 4.902850 2.884756 2.039895 11 12 13 14 15 11 H 0.000000 12 C 2.144918 0.000000 13 H 2.498740 1.093260 0.000000 14 H 2.497367 1.093340 1.756209 0.000000 15 H 3.076322 1.099315 1.758742 1.774326 0.000000 16 C 2.763929 3.029605 4.024685 2.698526 3.427024 17 H 3.128169 2.643424 3.649822 2.065373 2.902154 18 H 2.479566 3.259248 4.071865 2.804484 3.942674 19 C 4.188331 4.484176 5.519011 4.119875 4.694913 20 H 4.869734 5.001742 6.003986 4.418702 5.226551 21 H 4.432815 5.169859 6.155061 4.891139 5.484487 22 H 4.727643 4.730627 5.814754 4.504280 4.693144 23 O 3.384666 3.059767 4.048454 3.462295 2.794880 24 H 3.625754 2.700671 3.712237 3.008083 2.195176 25 H 3.752471 4.751403 5.648887 4.956845 4.990231 26 H 2.554246 4.235139 4.899667 4.480252 4.819920 27 H 3.187620 4.277500 4.963200 4.843046 4.507919 16 17 18 19 20 16 C 0.000000 17 H 1.097361 0.000000 18 H 1.098900 1.752444 0.000000 19 C 1.533483 2.143151 2.171088 0.000000 20 H 2.173170 2.405115 2.559118 1.095881 0.000000 21 H 2.196677 3.068214 2.496170 1.094706 1.765102 22 H 2.173932 2.559973 3.078932 1.095004 1.774303 23 O 2.442544 2.678458 3.382200 3.019957 3.938369 24 H 2.569727 2.384559 3.547900 3.250061 3.972500 25 H 2.731251 3.715740 3.176106 2.620831 3.684747 26 H 2.828426 3.830986 2.704432 3.414902 4.341266 27 H 3.491693 4.310250 3.855418 4.010532 5.086428 21 22 23 24 25 21 H 0.000000 22 H 1.771152 0.000000 23 O 3.561945 2.650395 0.000000 24 H 4.021157 2.860001 0.970918 0.000000 25 H 2.209417 2.684542 2.617710 3.488489 0.000000 26 H 3.037296 3.906979 3.327855 4.085179 1.776361 27 H 3.834346 4.027300 2.577470 3.494181 1.757790 26 27 26 H 0.000000 27 H 1.777823 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 -0.847655 -1.689035 -0.388924 2 6 0 -0.628159 -0.236823 0.054387 3 6 0 0.795262 0.281845 -0.364609 4 6 0 1.926675 -0.627018 0.171498 5 6 0 3.343789 -0.233431 -0.267564 6 1 0 4.064508 -1.000285 0.038902 7 1 0 3.411200 -0.135700 -1.358953 8 1 0 3.673765 0.713623 0.171839 9 1 0 1.867276 -0.652651 1.266993 10 1 0 1.750804 -1.653867 -0.164391 11 1 0 0.823986 0.239005 -1.464597 12 6 0 1.037398 1.748238 0.044490 13 1 0 2.024096 2.085511 -0.283982 14 1 0 0.306201 2.434020 -0.391913 15 1 0 1.009646 1.870916 1.136587 16 6 0 -1.738783 0.678535 -0.527402 17 1 0 -1.600250 1.687747 -0.119357 18 1 0 -1.593356 0.770761 -1.612726 19 6 0 -3.176862 0.239947 -0.225510 20 1 0 -3.882821 1.032080 -0.499555 21 1 0 -3.462724 -0.659060 -0.780895 22 1 0 -3.297265 0.029839 0.842381 23 8 0 -0.745351 -0.275375 1.489816 24 1 0 -0.676263 0.637912 1.812020 25 1 0 -1.853028 -2.019385 -0.117632 26 1 0 -0.729727 -1.788323 -1.474195 27 1 0 -0.143233 -2.362688 0.102758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7559488 0.9321492 0.8372218 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 511.4090625735 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= 2.68D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002736 0.000005 -0.000390 Ang= -0.32 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) = -390.916020468 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000167298 0.000233967 0.000199264 2 6 0.000187922 0.000066104 0.000012835 3 6 -0.000274684 -0.000271680 -0.000205511 4 6 -0.000037084 0.000203299 0.000021207 5 6 -0.000215990 0.000126093 0.000106207 6 1 -0.000008961 -0.000020739 0.000036596 7 1 -0.000001399 -0.000030407 -0.000000866 8 1 0.000040764 -0.000006845 0.000130079 9 1 -0.000010069 0.000021817 0.000075317 10 1 0.000087733 0.000137612 0.000000809 11 1 0.000205140 0.000084008 0.000015447 12 6 -0.000081119 -0.000451711 -0.000315181 13 1 0.000148670 0.000111972 0.000051068 14 1 0.000125215 0.000113029 0.000083728 15 1 0.000013636 0.000027886 -0.000094127 16 6 0.000275255 -0.000158883 0.000042520 17 1 -0.000152024 0.000087901 -0.000050889 18 1 0.000003172 0.000042649 -0.000031043 19 6 -0.000010553 -0.000042152 0.000044175 20 1 -0.000026317 0.000005242 -0.000063785 21 1 -0.000081856 0.000100971 0.000061090 22 1 -0.000045382 0.000039346 -0.000019414 23 8 0.000122321 -0.000259200 0.000566779 24 1 -0.000084243 0.000060910 -0.000490362 25 1 0.000120380 -0.000068929 -0.000229835 26 1 -0.000011144 -0.000053635 0.000049112 27 1 -0.000122085 -0.000098626 0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566779 RMS 0.000152995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518018 RMS 0.000122431 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 3 2 4 5 6 DE= -7.98D-05 DEPred=-7.45D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.2426D-01 3.4991D-01 Trust test= 1.07D+00 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00137 0.00230 0.00247 0.00267 0.00279 Eigenvalues --- 0.00291 0.00435 0.01464 0.03156 0.03185 Eigenvalues --- 0.03267 0.04507 0.04691 0.04718 0.04927 Eigenvalues --- 0.05058 0.05193 0.05264 0.05335 0.05420 Eigenvalues --- 0.05441 0.05501 0.05549 0.05554 0.06512 Eigenvalues --- 0.07032 0.08649 0.08823 0.12349 0.12547 Eigenvalues --- 0.15073 0.15918 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16042 0.16093 0.16176 0.16709 Eigenvalues --- 0.19150 0.21935 0.23330 0.26188 0.26672 Eigenvalues --- 0.27646 0.28133 0.28614 0.28801 0.29016 Eigenvalues --- 0.29983 0.31809 0.32015 0.32054 0.32068 Eigenvalues --- 0.32083 0.32127 0.32158 0.32169 0.32206 Eigenvalues --- 0.32216 0.32244 0.32291 0.32333 0.32377 Eigenvalues --- 0.32479 0.33059 0.34656 0.42126 0.58602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.08610937D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90427 0.01000 0.08573 Iteration 1 RMS(Cart)= 0.02146464 RMS(Int)= 0.00022090 Iteration 2 RMS(Cart)= 0.00035188 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89913 -0.00003 -0.00043 0.00001 -0.00042 2.89870 R2 2.06448 -0.00003 0.00000 -0.00001 -0.00001 2.06447 R3 2.07145 -0.00007 -0.00016 0.00025 0.00009 2.07154 R4 2.06298 0.00003 0.00004 0.00016 0.00021 2.06319 R5 2.97036 -0.00004 -0.00019 -0.00040 -0.00060 2.96976 R6 2.93355 0.00009 0.00015 -0.00016 0.00000 2.93355 R7 2.72257 0.00017 -0.00076 0.00358 0.00282 2.72539 R8 2.92361 -0.00052 -0.00039 -0.00108 -0.00147 2.92213 R9 2.08096 0.00016 0.00007 0.00078 0.00084 2.08180 R10 2.91306 -0.00029 -0.00023 -0.00064 -0.00087 2.91220 R11 2.90053 -0.00010 0.00011 -0.00054 -0.00043 2.90010 R12 2.07379 0.00001 -0.00012 0.00047 0.00035 2.07414 R13 2.06851 0.00000 -0.00005 0.00047 0.00041 2.06893 R14 2.07132 0.00000 -0.00006 0.00016 0.00009 2.07141 R15 2.07459 -0.00002 -0.00011 0.00029 0.00017 2.07477 R16 2.06912 0.00012 -0.00001 0.00049 0.00047 2.06959 R17 2.06596 0.00016 0.00000 0.00030 0.00030 2.06626 R18 2.06611 0.00006 0.00007 0.00037 0.00044 2.06655 R19 2.07741 -0.00007 -0.00012 -0.00003 -0.00015 2.07726 R20 2.07371 -0.00004 0.00001 -0.00011 -0.00009 2.07362 R21 2.07662 0.00004 -0.00003 0.00068 0.00065 2.07727 R22 2.89786 0.00015 -0.00004 0.00058 0.00055 2.89841 R23 2.07091 -0.00001 -0.00001 -0.00004 -0.00005 2.07087 R24 2.06869 -0.00004 -0.00007 0.00019 0.00011 2.06881 R25 2.06926 -0.00001 -0.00005 0.00009 0.00003 2.06929 R26 1.83477 -0.00047 -0.00026 -0.00050 -0.00076 1.83401 A1 1.92425 0.00037 0.00043 0.00122 0.00165 1.92590 A2 1.93525 -0.00007 -0.00010 0.00000 -0.00010 1.93515 A3 1.94084 -0.00009 0.00054 -0.00266 -0.00212 1.93872 A4 1.89386 -0.00010 -0.00008 0.00031 0.00023 1.89409 A5 1.87064 -0.00019 -0.00066 0.00020 -0.00045 1.87019 A6 1.89716 0.00007 -0.00017 0.00099 0.00082 1.89798 A7 1.94431 0.00007 -0.00032 -0.00049 -0.00081 1.94350 A8 1.92570 0.00001 -0.00014 -0.00053 -0.00066 1.92504 A9 1.82444 -0.00003 0.00035 -0.00101 -0.00066 1.82378 A10 1.93201 -0.00008 -0.00042 -0.00080 -0.00122 1.93079 A11 1.92631 -0.00004 0.00049 -0.00008 0.00041 1.92673 A12 1.90814 0.00008 0.00009 0.00299 0.00308 1.91122 A13 1.95631 0.00035 0.00048 0.00056 0.00104 1.95735 A14 1.85152 -0.00001 0.00065 0.00141 0.00205 1.85358 A15 1.96643 0.00006 -0.00024 0.00017 -0.00007 1.96636 A16 1.87991 -0.00003 -0.00030 -0.00058 -0.00087 1.87903 A17 1.93050 -0.00044 -0.00025 -0.00133 -0.00158 1.92891 A18 1.87340 0.00007 -0.00035 -0.00017 -0.00052 1.87288 A19 2.01023 -0.00035 -0.00046 -0.00019 -0.00066 2.00957 A20 1.89659 0.00008 0.00036 -0.00163 -0.00127 1.89532 A21 1.90420 0.00010 0.00029 -0.00056 -0.00027 1.90393 A22 1.91933 0.00005 -0.00027 0.00010 -0.00017 1.91916 A23 1.87666 0.00014 0.00013 0.00053 0.00066 1.87732 A24 1.85013 0.00001 -0.00001 0.00197 0.00197 1.85210 A25 1.92591 -0.00001 0.00000 -0.00053 -0.00053 1.92538 A26 1.94324 0.00000 0.00015 -0.00025 -0.00010 1.94314 A27 1.96627 0.00005 0.00020 0.00048 0.00068 1.96694 A28 1.87535 0.00000 -0.00006 0.00004 -0.00002 1.87532 A29 1.87001 -0.00002 -0.00029 0.00008 -0.00021 1.86980 A30 1.87911 -0.00002 -0.00002 0.00019 0.00018 1.87928 A31 1.93424 -0.00004 0.00020 -0.00100 -0.00081 1.93343 A32 1.96675 0.00011 -0.00010 0.00089 0.00079 1.96754 A33 1.94532 -0.00008 0.00037 -0.00087 -0.00049 1.94483 A34 1.86519 -0.00011 -0.00050 -0.00082 -0.00132 1.86387 A35 1.86172 0.00007 0.00008 0.00031 0.00040 1.86212 A36 1.88562 0.00005 -0.00009 0.00150 0.00142 1.88703 A37 1.88874 0.00003 -0.00042 0.00191 0.00149 1.89022 A38 1.90176 -0.00009 0.00073 -0.00140 -0.00067 1.90109 A39 2.01363 0.00028 0.00034 0.00023 0.00057 2.01420 A40 1.84768 0.00005 0.00009 -0.00035 -0.00027 1.84741 A41 1.88412 -0.00020 -0.00031 -0.00046 -0.00077 1.88335 A42 1.92042 -0.00009 -0.00046 0.00008 -0.00038 1.92004 A43 1.92639 0.00002 -0.00023 0.00036 0.00013 1.92652 A44 1.96047 0.00010 0.00032 -0.00004 0.00028 1.96075 A45 1.92835 0.00007 0.00053 -0.00067 -0.00014 1.92822 A46 1.87394 -0.00011 -0.00034 -0.00058 -0.00092 1.87302 A47 1.88782 -0.00005 -0.00039 0.00076 0.00037 1.88819 A48 1.88440 -0.00004 0.00007 0.00020 0.00027 1.88467 A49 1.87515 0.00000 0.00056 -0.00095 -0.00040 1.87475 D1 -3.10936 -0.00001 -0.00245 0.02476 0.02231 -3.08705 D2 -0.95614 -0.00006 -0.00331 0.02302 0.01971 -0.93643 D3 1.09346 0.00002 -0.00308 0.02571 0.02263 1.11609 D4 -1.01157 0.00006 -0.00233 0.02595 0.02362 -0.98795 D5 1.14165 0.00001 -0.00319 0.02421 0.02102 1.16267 D6 -3.09194 0.00009 -0.00296 0.02690 0.02394 -3.06800 D7 1.10144 0.00004 -0.00225 0.02540 0.02315 1.12460 D8 -3.02852 -0.00001 -0.00311 0.02366 0.02055 -3.00797 D9 -0.97892 0.00007 -0.00288 0.02635 0.02347 -0.95545 D10 -0.96882 -0.00010 -0.00543 0.02625 0.02082 -0.94800 D11 1.07850 0.00005 -0.00514 0.02671 0.02157 1.10008 D12 3.12340 0.00017 -0.00529 0.02746 0.02217 -3.13761 D13 -3.11845 -0.00010 -0.00474 0.02784 0.02311 -3.09534 D14 -1.07112 0.00004 -0.00444 0.02830 0.02386 -1.04726 D15 0.97378 0.00016 -0.00459 0.02905 0.02446 0.99824 D16 1.04980 -0.00011 -0.00489 0.02467 0.01978 1.06957 D17 3.09713 0.00003 -0.00459 0.02512 0.02053 3.11765 D18 -1.14116 0.00015 -0.00475 0.02587 0.02113 -1.12004 D19 3.05607 -0.00004 -0.00322 0.00848 0.00526 3.06133 D20 -1.22577 -0.00001 -0.00297 0.00835 0.00538 -1.22038 D21 0.94403 0.00001 -0.00274 0.00749 0.00475 0.94879 D22 -1.06677 0.00000 -0.00402 0.00694 0.00291 -1.06385 D23 0.93459 0.00003 -0.00377 0.00680 0.00304 0.93762 D24 3.10438 0.00005 -0.00353 0.00594 0.00241 3.10679 D25 1.05889 -0.00005 -0.00362 0.00830 0.00467 1.06356 D26 3.06024 -0.00002 -0.00337 0.00816 0.00480 3.06504 D27 -1.05315 0.00000 -0.00314 0.00731 0.00417 -1.04898 D28 -3.07196 0.00009 -0.00114 0.01010 0.00896 -3.06300 D29 1.11874 0.00004 -0.00122 0.01130 0.01009 1.12883 D30 -1.01034 0.00012 -0.00107 0.01039 0.00932 -1.00102 D31 3.07985 0.00017 0.00044 0.03164 0.03208 3.11194 D32 -1.04161 0.00004 0.00004 0.03034 0.03038 -1.01122 D33 0.96814 0.00015 0.00038 0.03150 0.03188 1.00002 D34 1.04958 0.00000 -0.00043 0.02997 0.02954 1.07913 D35 -3.07187 -0.00012 -0.00084 0.02868 0.02784 -3.04403 D36 -1.06213 -0.00001 -0.00050 0.02984 0.02934 -1.03279 D37 -0.99282 0.00017 0.00030 0.03125 0.03155 -0.96127 D38 1.16891 0.00005 -0.00011 0.02995 0.02984 1.19875 D39 -3.10453 0.00016 0.00023 0.03111 0.03135 -3.07319 D40 -3.11560 0.00006 -0.00008 0.00461 0.00454 -3.11106 D41 -1.02643 -0.00004 -0.00065 0.00348 0.00283 -1.02360 D42 1.09700 0.00004 -0.00056 0.00544 0.00488 1.10188 D43 0.96270 -0.00011 -0.00033 0.00480 0.00446 0.96717 D44 3.05187 -0.00020 -0.00090 0.00366 0.00276 3.05463 D45 -1.10789 -0.00012 -0.00081 0.00562 0.00481 -1.10308 D46 -1.08371 0.00012 0.00036 0.00631 0.00668 -1.07703 D47 1.00546 0.00003 -0.00021 0.00518 0.00497 1.01043 D48 3.12889 0.00011 -0.00012 0.00714 0.00702 3.13591 D49 -3.00679 -0.00005 0.00121 -0.00860 -0.00739 -3.01418 D50 -0.92592 -0.00006 0.00123 -0.00907 -0.00783 -0.93376 D51 1.18720 -0.00005 0.00146 -0.00866 -0.00720 1.18000 D52 1.12671 0.00006 0.00130 -0.00638 -0.00508 1.12163 D53 -3.07561 0.00006 0.00131 -0.00684 -0.00552 -3.08113 D54 -0.96249 0.00007 0.00154 -0.00643 -0.00489 -0.96738 D55 -0.88015 -0.00006 0.00137 -0.00906 -0.00769 -0.88783 D56 1.20072 -0.00006 0.00139 -0.00952 -0.00813 1.19259 D57 -2.96935 -0.00005 0.00161 -0.00911 -0.00749 -2.97684 D58 2.95074 0.00002 0.00119 -0.00841 -0.00722 2.94352 D59 -1.24178 -0.00004 0.00081 -0.00892 -0.00812 -1.24989 D60 0.86355 0.00003 0.00149 -0.00916 -0.00767 0.85588 D61 0.83620 -0.00005 0.00174 -0.01068 -0.00894 0.82726 D62 2.92687 -0.00011 0.00136 -0.01120 -0.00984 2.91703 D63 -1.25099 -0.00005 0.00204 -0.01144 -0.00939 -1.26039 D64 -1.17243 0.00005 0.00205 -0.01005 -0.00800 -1.18042 D65 0.91824 -0.00001 0.00167 -0.01056 -0.00889 0.90935 D66 3.02357 0.00005 0.00235 -0.01080 -0.00845 3.01512 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.095819 0.001800 NO RMS Displacement 0.021433 0.001200 NO Predicted change in Energy=-2.284964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023074 -0.035869 0.007853 2 6 0 0.003941 0.018570 1.540694 3 6 0 1.460306 0.031078 2.131079 4 6 0 2.307715 -1.156098 1.617621 5 6 0 3.757394 -1.187911 2.120235 6 1 0 4.319411 -1.979442 1.611172 7 1 0 4.270705 -0.238382 1.919398 8 1 0 3.827637 -1.382905 3.195624 9 1 0 1.798143 -2.090967 1.884181 10 1 0 2.337926 -1.127677 0.523577 11 1 0 1.930876 0.958962 1.768850 12 6 0 1.476282 0.079909 3.671290 13 1 0 2.502203 0.118682 4.047517 14 1 0 0.959602 0.956630 4.071668 15 1 0 1.014146 -0.817553 4.106392 16 6 0 -0.793361 1.259158 2.025556 17 1 0 -0.857026 1.221532 3.120372 18 1 0 -0.219496 2.166440 1.789220 19 6 0 -2.219342 1.381593 1.474153 20 1 0 -2.771979 2.158623 2.014258 21 1 0 -2.233547 1.649669 0.412813 22 1 0 -2.757866 0.435342 1.591085 23 8 0 -0.688272 -1.183335 1.935972 24 1 0 -0.788303 -1.156915 2.900960 25 1 0 -0.994558 0.011904 -0.386658 26 1 0 0.596581 0.801860 -0.405650 27 1 0 0.462242 -0.970543 -0.346441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533927 0.000000 3 C 2.564802 1.571531 0.000000 4 C 3.010955 2.587110 1.546327 0.000000 5 C 4.442354 3.984956 2.600512 1.534667 0.000000 6 H 4.980624 4.756080 3.533691 2.173673 1.096143 7 H 4.662337 4.291237 2.831212 2.187830 1.097920 8 H 5.143062 4.395859 2.955817 2.202657 1.095179 9 H 3.300743 2.790571 2.162906 1.097587 2.170230 10 H 2.610853 2.792113 2.167255 1.094830 2.137249 11 H 2.780379 2.156264 1.101643 2.153685 2.840546 12 C 3.942841 2.590558 1.541067 2.537036 3.035887 13 H 4.742241 3.540550 2.183107 2.750869 2.645204 14 H 4.286809 2.863402 2.207541 3.507617 4.029241 15 H 4.288506 2.881392 2.195699 2.825229 3.406963 16 C 2.532743 1.552366 2.568722 3.951778 5.167832 17 H 3.470362 2.164201 2.786739 4.234026 5.300808 18 H 2.842934 2.173714 2.738316 4.177978 5.213146 19 C 3.031116 2.608687 3.974324 5.191792 6.537671 20 H 4.080905 3.536923 4.738390 6.078486 7.337795 21 H 2.845588 2.989809 4.383701 5.472381 6.845329 22 H 3.234547 2.793531 4.271768 5.309755 6.735248 23 O 2.353792 1.442213 2.475733 3.012977 4.449485 24 H 3.207047 1.964622 2.657120 3.351461 4.612359 25 H 1.092472 2.170652 3.516493 4.035637 5.505008 26 H 1.096214 2.180143 2.788391 3.294724 4.508883 27 H 1.091791 2.179373 2.852628 2.701433 4.121865 6 7 8 9 10 6 H 0.000000 7 H 1.768803 0.000000 8 H 1.763005 1.770592 0.000000 9 H 2.538457 3.089801 2.517951 0.000000 10 H 2.415501 2.544562 3.069888 1.752294 0.000000 11 H 3.790010 2.632698 3.334326 3.054994 2.463830 12 C 4.070429 3.313492 2.809795 2.830204 3.479768 13 H 3.693256 2.789979 2.176524 3.171477 3.741463 14 H 5.095377 4.125981 3.803485 3.843968 4.339707 15 H 4.301266 3.965294 3.010789 2.678517 3.832119 16 C 6.066356 5.281918 5.450062 4.237831 4.214010 17 H 6.270520 5.465100 5.360487 4.421622 4.740237 18 H 6.149935 5.095293 5.563731 4.712260 4.358149 19 C 7.353272 6.703974 6.868177 5.326066 5.288546 20 H 8.220333 7.440029 7.582413 6.241951 6.255640 21 H 7.586024 6.938287 7.326561 5.693137 5.350167 22 H 7.477930 7.068416 7.017793 5.217793 5.435964 23 O 5.080961 5.048234 4.692545 2.647402 3.340035 24 H 5.331871 5.234571 4.630853 2.931893 3.927609 25 H 6.016231 5.753566 6.166992 4.168687 3.637667 26 H 5.065833 4.470698 5.308681 3.880145 2.760228 27 H 4.441607 4.491601 4.903279 2.831194 2.073599 11 12 13 14 15 11 H 0.000000 12 C 2.144451 0.000000 13 H 2.494957 1.093418 0.000000 14 H 2.499270 1.093572 1.755665 0.000000 15 H 3.075794 1.099237 1.759067 1.775361 0.000000 16 C 2.752723 3.041439 4.031099 2.711269 3.451042 17 H 3.109334 2.655399 3.655174 2.067674 2.937923 18 H 2.466276 3.281991 4.086669 2.839627 3.974339 19 C 4.182077 4.492152 5.523598 4.127149 4.713849 20 H 4.859656 5.011440 6.009368 4.427463 5.250657 21 H 4.433772 5.181183 6.162980 4.905479 5.502475 22 H 4.721238 4.730920 5.814006 4.499400 4.703679 23 O 3.387817 3.048345 4.041411 3.443274 2.782579 24 H 3.626644 2.692859 3.710683 2.982080 2.194779 25 H 3.755169 4.751486 5.648065 4.958620 4.991031 26 H 2.556066 4.232792 4.891710 4.494676 4.812004 27 H 3.217815 4.274797 4.965352 4.845725 4.489513 16 17 18 19 20 16 C 0.000000 17 H 1.097311 0.000000 18 H 1.099244 1.752502 0.000000 19 C 1.533772 2.142792 2.171321 0.000000 20 H 2.173498 2.401806 2.562396 1.095855 0.000000 21 H 2.197174 3.067407 2.493582 1.094765 1.764531 22 H 2.174101 2.563202 3.078844 1.095022 1.774534 23 O 2.446393 2.686013 3.385599 3.022633 3.939118 24 H 2.569779 2.389535 3.550239 3.244638 3.964090 25 H 2.723031 3.712327 3.158669 2.615103 3.678591 26 H 2.837574 3.836917 2.710261 3.434992 4.363939 27 H 3.489194 4.308649 3.855707 4.004747 5.081808 21 22 23 24 25 21 H 0.000000 22 H 1.771391 0.000000 23 O 3.568445 2.649959 0.000000 24 H 4.019518 2.851357 0.970519 0.000000 25 H 2.203752 2.683286 2.630022 3.495299 0.000000 26 H 3.065663 3.920919 3.327919 4.085141 1.776546 27 H 3.835265 4.012433 2.564834 3.484855 1.757579 26 27 26 H 0.000000 27 H 1.778473 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 -0.849739 -1.691388 -0.369491 2 6 0 -0.629832 -0.234401 0.056846 3 6 0 0.793452 0.277909 -0.369195 4 6 0 1.923462 -0.640551 0.151034 5 6 0 3.342437 -0.225665 -0.260769 6 1 0 4.065106 -0.994301 0.036683 7 1 0 3.422508 -0.101945 -1.348754 8 1 0 3.660102 0.713285 0.204934 9 1 0 1.852377 -0.697683 1.244826 10 1 0 1.756494 -1.657721 -0.217934 11 1 0 0.815478 0.244128 -1.470099 12 6 0 1.048724 1.738767 0.049875 13 1 0 2.033488 2.072815 -0.288082 14 1 0 0.317343 2.433493 -0.372424 15 1 0 1.035286 1.851141 1.143271 16 6 0 -1.738874 0.674127 -0.538504 17 1 0 -1.598862 1.689891 -0.147719 18 1 0 -1.593752 0.748053 -1.625616 19 6 0 -3.178261 0.244063 -0.229206 20 1 0 -3.881742 1.036505 -0.508578 21 1 0 -3.469723 -0.658211 -0.776436 22 1 0 -3.296666 0.043577 0.840775 23 8 0 -0.746218 -0.257379 1.494171 24 1 0 -0.685119 0.659902 1.805246 25 1 0 -1.862324 -2.012931 -0.114978 26 1 0 -0.708762 -1.807646 -1.450368 27 1 0 -0.159693 -2.360492 0.148334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7612970 0.9315752 0.8374111 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 511.4444156856 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= 2.68D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001651 0.000129 0.000690 Ang= 0.21 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) = -390.916042434 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 -0.000102841 0.000021178 0.000066702 2 6 0.000129537 -0.000168541 -0.000184189 3 6 -0.000050601 -0.000029222 0.000073981 4 6 -0.000109818 -0.000100397 -0.000046739 5 6 0.000124776 -0.000102279 -0.000022208 6 1 0.000020905 0.000039623 -0.000003787 7 1 -0.000000775 -0.000053822 0.000056602 8 1 -0.000032424 -0.000061419 -0.000187089 9 1 0.000065552 0.000024446 0.000018655 10 1 0.000003624 0.000061197 -0.000040719 11 1 -0.000106046 -0.000076631 0.000035947 12 6 -0.000151956 -0.000145469 0.000030887 13 1 -0.000129751 0.000185100 0.000084140 14 1 -0.000058174 -0.000018344 0.000021098 15 1 -0.000014532 0.000076019 -0.000041461 16 6 0.000107041 -0.000089749 0.000154068 17 1 0.000002747 0.000016203 0.000047527 18 1 -0.000111486 -0.000212882 0.000030012 19 6 0.000050464 -0.000034765 -0.000005621 20 1 -0.000028599 -0.000015088 -0.000013058 21 1 -0.000052360 0.000005503 0.000078848 22 1 -0.000083735 0.000068528 -0.000011448 23 8 0.000488363 0.000780744 0.000116732 24 1 -0.000102439 0.000065843 -0.000095005 25 1 0.000123065 -0.000070268 -0.000218192 26 1 -0.000067794 -0.000098571 0.000010162 27 1 0.000087255 -0.000066935 0.000044154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780744 RMS 0.000134189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884281 RMS 0.000161898 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 3 2 4 5 6 7 DE= -2.20D-05 DEPred=-2.28D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.8848D-01 4.1331D-01 Trust test= 9.61D-01 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00044 0.00239 0.00264 0.00271 0.00280 Eigenvalues --- 0.00364 0.00456 0.01411 0.03165 0.03203 Eigenvalues --- 0.03309 0.04679 0.04718 0.04806 0.04978 Eigenvalues --- 0.05103 0.05193 0.05300 0.05351 0.05437 Eigenvalues --- 0.05499 0.05535 0.05541 0.05641 0.06687 Eigenvalues --- 0.07400 0.08693 0.08873 0.12388 0.12544 Eigenvalues --- 0.15336 0.15798 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16022 0.16055 0.16161 0.16554 0.17046 Eigenvalues --- 0.19699 0.22252 0.24001 0.26109 0.27041 Eigenvalues --- 0.27773 0.28350 0.28682 0.28815 0.29730 Eigenvalues --- 0.30812 0.31812 0.32017 0.32067 0.32084 Eigenvalues --- 0.32104 0.32153 0.32167 0.32177 0.32211 Eigenvalues --- 0.32235 0.32271 0.32326 0.32367 0.32435 Eigenvalues --- 0.32908 0.33901 0.35479 0.50185 0.58816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.94900933D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09559 0.43345 -0.32127 -0.20777 Iteration 1 RMS(Cart)= 0.04823621 RMS(Int)= 0.00099374 Iteration 2 RMS(Cart)= 0.00127940 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 0.00010 0.00025 -0.00009 0.00016 2.89886 R2 2.06447 -0.00003 0.00023 -0.00026 -0.00003 2.06445 R3 2.07154 -0.00012 0.00060 -0.00039 0.00021 2.07175 R4 2.06319 0.00008 0.00023 0.00024 0.00047 2.06365 R5 2.96976 -0.00041 -0.00031 -0.00197 -0.00228 2.96749 R6 2.93355 -0.00005 -0.00048 -0.00018 -0.00065 2.93289 R7 2.72539 -0.00088 0.00296 0.00147 0.00443 2.72982 R8 2.92213 0.00028 0.00064 -0.00091 -0.00027 2.92187 R9 2.08180 -0.00012 0.00046 0.00053 0.00099 2.08279 R10 2.91220 0.00008 0.00028 -0.00093 -0.00065 2.91154 R11 2.90010 0.00005 -0.00022 -0.00040 -0.00062 2.89948 R12 2.07414 -0.00005 0.00060 0.00014 0.00074 2.07488 R13 2.06893 0.00005 0.00058 0.00035 0.00093 2.06986 R14 2.07141 -0.00001 0.00032 -0.00006 0.00026 2.07167 R15 2.07477 -0.00005 0.00049 -0.00009 0.00040 2.07517 R16 2.06959 -0.00018 0.00029 -0.00006 0.00024 2.06982 R17 2.06626 -0.00008 0.00001 0.00006 0.00007 2.06634 R18 2.06655 0.00002 0.00037 0.00049 0.00085 2.06741 R19 2.07726 -0.00008 0.00029 -0.00053 -0.00023 2.07702 R20 2.07362 0.00005 0.00017 -0.00004 0.00014 2.07375 R21 2.07727 -0.00024 0.00068 -0.00009 0.00059 2.07786 R22 2.89841 0.00008 0.00015 0.00094 0.00109 2.89950 R23 2.07087 0.00000 0.00015 -0.00018 -0.00004 2.07083 R24 2.06881 -0.00008 0.00045 -0.00027 0.00019 2.06899 R25 2.06929 -0.00002 0.00028 -0.00014 0.00014 2.06943 R26 1.83401 -0.00008 -0.00001 -0.00087 -0.00088 1.83314 A1 1.92590 0.00038 -0.00084 0.00445 0.00361 1.92951 A2 1.93515 0.00002 0.00022 -0.00006 0.00016 1.93531 A3 1.93872 -0.00019 -0.00168 -0.00381 -0.00549 1.93323 A4 1.89409 -0.00014 0.00035 0.00003 0.00038 1.89447 A5 1.87019 -0.00009 0.00133 -0.00109 0.00025 1.87044 A6 1.89798 0.00002 0.00073 0.00047 0.00119 1.89917 A7 1.94350 -0.00015 -0.00048 0.00027 -0.00022 1.94327 A8 1.92504 0.00036 -0.00070 0.00310 0.00238 1.92743 A9 1.82378 0.00004 -0.00078 -0.00046 -0.00124 1.82254 A10 1.93079 -0.00002 -0.00029 -0.00208 -0.00239 1.92840 A11 1.92673 -0.00002 0.00016 -0.00169 -0.00152 1.92520 A12 1.91122 -0.00022 0.00216 0.00101 0.00317 1.91439 A13 1.95735 -0.00029 -0.00102 0.00022 -0.00079 1.95656 A14 1.85358 0.00015 -0.00084 0.00200 0.00116 1.85474 A15 1.96636 -0.00034 -0.00031 -0.00288 -0.00318 1.96317 A16 1.87903 -0.00008 0.00023 -0.00041 -0.00018 1.87885 A17 1.92891 0.00060 0.00168 0.00101 0.00268 1.93160 A18 1.87288 -0.00004 0.00022 0.00019 0.00042 1.87330 A19 2.00957 0.00056 0.00162 0.00136 0.00298 2.01255 A20 1.89532 -0.00010 -0.00097 -0.00110 -0.00207 1.89325 A21 1.90393 -0.00024 -0.00128 -0.00168 -0.00296 1.90097 A22 1.91916 -0.00021 0.00077 -0.00065 0.00013 1.91929 A23 1.87732 -0.00015 -0.00084 -0.00011 -0.00094 1.87638 A24 1.85210 0.00010 0.00063 0.00229 0.00291 1.85501 A25 1.92538 0.00001 -0.00038 -0.00063 -0.00100 1.92438 A26 1.94314 0.00006 -0.00029 0.00036 0.00006 1.94320 A27 1.96694 -0.00004 0.00014 0.00055 0.00070 1.96764 A28 1.87532 -0.00004 0.00005 -0.00020 -0.00015 1.87518 A29 1.86980 -0.00001 0.00020 -0.00048 -0.00027 1.86953 A30 1.87928 0.00001 0.00030 0.00035 0.00065 1.87993 A31 1.93343 0.00019 -0.00037 0.00036 -0.00001 1.93342 A32 1.96754 -0.00004 0.00027 0.00018 0.00045 1.96800 A33 1.94483 -0.00003 -0.00076 -0.00066 -0.00142 1.94341 A34 1.86387 -0.00011 0.00025 -0.00218 -0.00193 1.86194 A35 1.86212 0.00001 -0.00008 0.00130 0.00122 1.86334 A36 1.88703 -0.00002 0.00073 0.00102 0.00175 1.88878 A37 1.89022 -0.00006 0.00127 0.00118 0.00245 1.89268 A38 1.90109 -0.00011 -0.00138 -0.00109 -0.00246 1.89863 A39 2.01420 0.00026 -0.00093 0.00206 0.00113 2.01533 A40 1.84741 0.00004 -0.00012 -0.00072 -0.00084 1.84657 A41 1.88335 -0.00011 0.00085 -0.00162 -0.00077 1.88257 A42 1.92004 -0.00004 0.00042 -0.00002 0.00039 1.92043 A43 1.92652 -0.00001 0.00051 -0.00010 0.00042 1.92694 A44 1.96075 0.00006 -0.00063 0.00083 0.00020 1.96095 A45 1.92822 0.00012 -0.00120 0.00065 -0.00056 1.92766 A46 1.87302 -0.00004 0.00037 -0.00147 -0.00110 1.87191 A47 1.88819 -0.00008 0.00101 -0.00024 0.00077 1.88896 A48 1.88467 -0.00006 0.00006 0.00024 0.00029 1.88496 A49 1.87475 -0.00002 -0.00096 -0.00062 -0.00157 1.87318 D1 -3.08705 -0.00011 0.01610 0.01681 0.03291 -3.05414 D2 -0.93643 0.00001 0.01485 0.01652 0.03138 -0.90506 D3 1.11609 -0.00005 0.01661 0.01895 0.03556 1.15165 D4 -0.98795 -0.00003 0.01613 0.01974 0.03587 -0.95208 D5 1.16267 0.00010 0.01488 0.01946 0.03434 1.19701 D6 -3.06800 0.00004 0.01664 0.02188 0.03853 -3.02947 D7 1.12460 -0.00012 0.01606 0.01772 0.03377 1.15837 D8 -3.00797 0.00000 0.01481 0.01743 0.03224 -2.97572 D9 -0.95545 -0.00005 0.01657 0.01986 0.03643 -0.91902 D10 -0.94800 0.00034 0.01288 0.04633 0.05921 -0.88879 D11 1.10008 0.00018 0.01209 0.04718 0.05927 1.15935 D12 -3.13761 0.00004 0.01168 0.04709 0.05877 -3.07884 D13 -3.09534 0.00000 0.01437 0.04365 0.05801 -3.03733 D14 -1.04726 -0.00016 0.01358 0.04450 0.05807 -0.98918 D15 0.99824 -0.00030 0.01317 0.04441 0.05757 1.05581 D16 1.06957 0.00030 0.01173 0.04489 0.05662 1.12620 D17 3.11765 0.00014 0.01095 0.04574 0.05669 -3.10884 D18 -1.12004 0.00000 0.01054 0.04565 0.05619 -1.06385 D19 3.06133 0.00007 0.00956 0.02111 0.03067 3.09200 D20 -1.22038 0.00003 0.00938 0.02032 0.02970 -1.19069 D21 0.94879 0.00009 0.00813 0.02093 0.02906 0.97785 D22 -1.06385 0.00012 0.00822 0.02216 0.03038 -1.03347 D23 0.93762 0.00008 0.00803 0.02138 0.02941 0.96703 D24 3.10679 0.00013 0.00678 0.02199 0.02877 3.13556 D25 1.06356 -0.00006 0.00966 0.01936 0.02902 1.09258 D26 3.06504 -0.00010 0.00948 0.01858 0.02805 3.09308 D27 -1.04898 -0.00005 0.00822 0.01919 0.02741 -1.02157 D28 -3.06300 -0.00009 0.00511 0.01431 0.01942 -3.04358 D29 1.12883 0.00007 0.00605 0.01512 0.02117 1.15001 D30 -1.00102 0.00025 0.00491 0.01816 0.02307 -0.97795 D31 3.11194 0.00004 0.00338 0.03939 0.04277 -3.12848 D32 -1.01122 0.00009 0.00481 0.03864 0.04344 -0.96778 D33 1.00002 0.00003 0.00433 0.03986 0.04419 1.04421 D34 1.07913 0.00007 0.00483 0.03708 0.04191 1.12103 D35 -3.04403 0.00012 0.00625 0.03633 0.04258 -3.00145 D36 -1.03279 0.00006 0.00578 0.03755 0.04333 -0.98946 D37 -0.96127 -0.00017 0.00351 0.03653 0.04004 -0.92123 D38 1.19875 -0.00012 0.00493 0.03579 0.04072 1.23947 D39 -3.07319 -0.00017 0.00446 0.03700 0.04147 -3.03172 D40 -3.11106 0.00005 0.00966 0.02390 0.03356 -3.07750 D41 -1.02360 0.00001 0.00991 0.02149 0.03139 -0.99221 D42 1.10188 -0.00007 0.01050 0.02246 0.03295 1.13483 D43 0.96717 0.00022 0.00992 0.02503 0.03495 1.00211 D44 3.05463 0.00018 0.01017 0.02261 0.03278 3.08741 D45 -1.10308 0.00010 0.01075 0.02359 0.03434 -1.06874 D46 -1.07703 0.00001 0.00860 0.02486 0.03346 -1.04357 D47 1.01043 -0.00002 0.00885 0.02244 0.03130 1.04172 D48 3.13591 -0.00010 0.00944 0.02341 0.03285 -3.11442 D49 -3.01418 0.00008 -0.00244 0.00222 -0.00021 -3.01439 D50 -0.93376 0.00008 -0.00281 0.00180 -0.00101 -0.93477 D51 1.18000 0.00011 -0.00253 0.00290 0.00037 1.18037 D52 1.12163 -0.00004 -0.00296 0.00320 0.00024 1.12186 D53 -3.08113 -0.00004 -0.00333 0.00277 -0.00056 -3.08170 D54 -0.96738 -0.00001 -0.00306 0.00387 0.00081 -0.96657 D55 -0.88783 0.00003 -0.00364 0.00088 -0.00276 -0.89059 D56 1.19259 0.00003 -0.00401 0.00046 -0.00356 1.18903 D57 -2.97684 0.00006 -0.00374 0.00156 -0.00218 -2.97902 D58 2.94352 0.00000 -0.00413 -0.00859 -0.01271 2.93081 D59 -1.24989 -0.00002 -0.00373 -0.00997 -0.01370 -1.26359 D60 0.85588 0.00002 -0.00494 -0.00865 -0.01358 0.84229 D61 0.82726 -0.00002 -0.00579 -0.01027 -0.01606 0.81120 D62 2.91703 -0.00004 -0.00539 -0.01165 -0.01704 2.89999 D63 -1.26039 0.00001 -0.00660 -0.01033 -0.01693 -1.27731 D64 -1.18042 0.00002 -0.00633 -0.00851 -0.01484 -1.19527 D65 0.90935 0.00000 -0.00593 -0.00989 -0.01583 0.89352 D66 3.01512 0.00004 -0.00714 -0.00857 -0.01571 2.99940 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.180152 0.001800 NO RMS Displacement 0.048285 0.001200 NO Predicted change in Energy=-3.383171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020575 -0.073770 0.015230 2 6 0 0.002655 0.022286 1.546128 3 6 0 1.458395 0.039543 2.134727 4 6 0 2.321190 -1.120732 1.586977 5 6 0 3.755193 -1.184415 2.128994 6 1 0 4.329153 -1.950741 1.595003 7 1 0 4.276809 -0.227770 1.992448 8 1 0 3.794341 -1.436228 3.194239 9 1 0 1.801467 -2.066475 1.789494 10 1 0 2.384494 -1.032345 0.497063 11 1 0 1.916221 0.984059 1.798487 12 6 0 1.470904 0.046339 3.675383 13 1 0 2.493555 0.123793 4.054639 14 1 0 0.914172 0.887246 4.099425 15 1 0 1.051275 -0.884129 4.083047 16 6 0 -0.782149 1.281677 2.000862 17 1 0 -0.818365 1.290926 3.097609 18 1 0 -0.212654 2.176983 1.712539 19 6 0 -2.222228 1.384943 1.481502 20 1 0 -2.764427 2.174970 2.013228 21 1 0 -2.263713 1.624545 0.413984 22 1 0 -2.753721 0.440217 1.637192 23 8 0 -0.696673 -1.167395 1.973152 24 1 0 -0.811524 -1.105620 2.934401 25 1 0 -0.992597 0.004278 -0.385839 26 1 0 0.630325 0.726941 -0.419504 27 1 0 0.421762 -1.036768 -0.307618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534013 0.000000 3 C 2.563676 1.570326 0.000000 4 C 2.976466 2.585298 1.546184 0.000000 5 C 4.432708 3.984645 2.602574 1.534341 0.000000 6 H 4.958079 4.755398 3.534655 2.172762 1.096281 7 H 4.695598 4.304663 2.834636 2.187746 1.098134 8 H 5.118955 4.384109 2.959242 2.202953 1.095304 9 H 3.207875 2.767287 2.161527 1.097978 2.170330 10 H 2.595986 2.808192 2.165306 1.095323 2.136618 11 H 2.809356 2.156484 1.102167 2.153807 2.862400 12 C 3.938858 2.586515 1.540721 2.538992 3.020604 13 H 4.740411 3.536597 2.182824 2.769099 2.647876 14 H 4.289839 2.845759 2.207899 3.510566 4.030606 15 H 4.273892 2.890874 2.194281 2.810522 3.349577 16 C 2.534627 1.552020 2.565317 3.946338 5.165801 17 H 3.473798 2.165783 2.770692 4.237324 5.289893 18 H 2.828630 2.171813 2.745778 4.160656 5.216919 19 C 3.050895 2.609811 3.972881 5.189622 6.538379 20 H 4.099398 3.536803 4.733607 6.075101 7.335142 21 H 2.874239 2.997567 4.396280 5.471179 6.859938 22 H 3.254483 2.789367 4.260282 5.309784 6.726608 23 O 2.354552 1.444559 2.475302 3.042829 4.454625 24 H 3.206034 1.965289 2.665222 3.410231 4.637865 25 H 1.092458 2.173326 3.515943 4.017317 5.502625 26 H 1.096325 2.180417 2.771698 3.209188 4.462390 27 H 1.092038 2.175688 2.863233 2.684095 4.131663 6 7 8 9 10 6 H 0.000000 7 H 1.768992 0.000000 8 H 1.763038 1.771284 0.000000 9 H 2.537798 3.090201 2.518346 0.000000 10 H 2.414668 2.542513 3.070106 1.754915 0.000000 11 H 3.804826 2.660551 3.366489 3.052705 2.445173 12 C 4.060283 3.283368 2.797831 2.851286 3.478494 13 H 3.704446 2.748859 2.205900 3.226010 3.742312 14 H 5.097882 4.121886 3.809629 3.853251 4.338628 15 H 4.251178 3.899421 2.935848 2.687213 3.828671 16 C 6.061242 5.279352 5.454852 4.234368 4.200445 17 H 6.266034 5.430343 5.359456 4.454978 4.734843 18 H 6.138398 5.100634 5.595242 4.697824 4.303760 19 C 7.352569 6.715608 6.862330 5.310110 5.294742 20 H 8.216769 7.439933 7.579774 6.235969 6.252761 21 H 7.592323 6.978614 7.334724 5.660508 5.354606 22 H 7.475665 7.071122 6.987314 5.201581 5.465308 23 O 5.100545 5.061501 4.661816 2.661349 3.419162 24 H 5.379105 5.248717 4.625020 3.010278 4.020014 25 H 6.005569 5.785908 6.148723 4.102059 3.641270 26 H 4.990947 4.475023 5.267773 3.748923 2.648073 27 H 4.441061 4.561378 4.878203 2.713257 2.121285 11 12 13 14 15 11 H 0.000000 12 C 2.144846 0.000000 13 H 2.482660 1.093458 0.000000 14 H 2.511532 1.094024 1.754799 0.000000 15 H 3.075301 1.099113 1.759797 1.776749 0.000000 16 C 2.722265 3.066974 4.035955 2.727094 3.519609 17 H 3.043000 2.669003 3.639633 2.041636 3.032739 18 H 2.441836 3.350637 4.126087 2.937751 4.072742 19 C 4.169885 4.499356 5.518165 4.115608 4.757367 20 H 4.834547 5.023133 6.001756 4.420695 5.310538 21 H 4.449597 5.203348 6.175616 4.921894 5.544783 22 H 4.704268 4.707103 5.786025 4.440255 4.713183 23 O 3.389170 3.011500 4.022103 3.367107 2.754490 24 H 3.619067 2.661868 3.699992 2.882156 2.199651 25 H 3.767289 4.750171 5.646715 4.953079 4.993758 26 H 2.576649 4.235315 4.883992 4.530672 4.800595 27 H 3.279150 4.258886 4.966741 4.833873 4.438189 16 17 18 19 20 16 C 0.000000 17 H 1.097384 0.000000 18 H 1.099558 1.752257 0.000000 19 C 1.534349 2.142772 2.172348 0.000000 20 H 2.174294 2.396784 2.569429 1.095835 0.000000 21 H 2.197903 3.066297 2.489635 1.094863 1.763877 22 H 2.174260 2.569460 3.078808 1.095094 1.775073 23 O 2.450720 2.706021 3.389256 3.013879 3.930473 24 H 2.563503 2.402107 3.553460 3.209970 3.927425 25 H 2.715213 3.717557 3.119640 2.627773 3.688741 26 H 2.856744 3.845370 2.712719 3.490537 4.420330 27 H 3.486211 4.307162 3.848599 4.007033 5.084622 21 22 23 24 25 21 H 0.000000 22 H 1.771716 0.000000 23 O 3.561116 2.632249 0.000000 24 H 3.989381 2.800803 0.970055 0.000000 25 H 2.209235 2.717398 2.650514 3.505517 0.000000 26 H 3.142587 3.970387 3.327797 4.084836 1.776866 27 H 3.849035 4.005928 2.543594 3.469354 1.757926 26 27 26 H 0.000000 27 H 1.779519 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 -0.832811 -1.706024 -0.310804 2 6 0 -0.630667 -0.231001 0.058844 3 6 0 0.789797 0.277730 -0.376358 4 6 0 1.918832 -0.655564 0.118545 5 6 0 3.341867 -0.216924 -0.251278 6 1 0 4.062707 -0.995742 0.023796 7 1 0 3.439029 -0.045274 -1.331553 8 1 0 3.648369 0.701428 0.260949 9 1 0 1.830296 -0.761491 1.207808 10 1 0 1.762660 -1.655248 -0.300950 11 1 0 0.800065 0.259450 -1.478325 12 6 0 1.054599 1.731124 0.061076 13 1 0 2.022444 2.078023 -0.311199 14 1 0 0.303440 2.430593 -0.317595 15 1 0 1.085835 1.820025 1.156142 16 6 0 -1.740871 0.644920 -0.580669 17 1 0 -1.595207 1.682616 -0.254758 18 1 0 -1.602353 0.651432 -1.671448 19 6 0 -3.180437 0.241031 -0.236067 20 1 0 -3.881484 1.024488 -0.545234 21 1 0 -3.484901 -0.683448 -0.737429 22 1 0 -3.287877 0.091740 0.843470 23 8 0 -0.755014 -0.200326 1.497714 24 1 0 -0.723221 0.729997 1.770649 25 1 0 -1.853557 -2.021992 -0.083413 26 1 0 -0.646617 -1.870406 -1.378624 27 1 0 -0.161374 -2.345323 0.266272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7653516 0.9315582 0.8379998 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 511.5218615095 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= 2.66D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008620 0.000645 -0.000553 Ang= 0.99 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) = -390.916059264 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000167868 0.000017609 0.000163521 2 6 -0.000512578 -0.000968217 -0.000329929 3 6 0.000331214 0.000234933 0.000284505 4 6 -0.000233614 -0.000146295 -0.000193764 5 6 0.000320651 -0.000120355 0.000038186 6 1 0.000013822 0.000126144 0.000012990 7 1 -0.000032567 -0.000167457 0.000114810 8 1 -0.000181647 0.000073612 -0.000231044 9 1 0.000273020 0.000060999 0.000030017 10 1 -0.000119478 -0.000161461 0.000097130 11 1 -0.000233658 -0.000330843 0.000100396 12 6 0.000064317 -0.000288752 0.000270483 13 1 -0.000055466 0.000095304 0.000044391 14 1 -0.000013636 -0.000243523 -0.000029563 15 1 -0.000053727 0.000223090 -0.000074176 16 6 -0.000113033 0.000196783 0.000094634 17 1 0.000055550 -0.000027319 -0.000038683 18 1 -0.000350289 -0.000404001 0.000156718 19 6 0.000262921 -0.000132311 -0.000148967 20 1 -0.000002920 -0.000028661 0.000012548 21 1 -0.000003009 -0.000196456 0.000051240 22 1 -0.000119324 0.000195702 -0.000053186 23 8 0.001029877 0.002011267 -0.000578565 24 1 -0.000109589 -0.000025880 0.000401680 25 1 -0.000045791 0.000044357 -0.000090037 26 1 -0.000192765 -0.000178681 -0.000034518 27 1 0.000189586 0.000140410 -0.000070818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011267 RMS 0.000332026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131863 RMS 0.000234086 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 3 5 6 7 8 DE= -1.68D-05 DEPred=-3.38D-05 R= 4.97D-01 Trust test= 4.97D-01 RLast= 2.80D-01 DXMaxT set to 4.13D-01 ITU= 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00069 0.00240 0.00260 0.00270 0.00291 Eigenvalues --- 0.00388 0.00451 0.01406 0.03172 0.03213 Eigenvalues --- 0.03314 0.04682 0.04708 0.04800 0.05043 Eigenvalues --- 0.05091 0.05225 0.05297 0.05351 0.05450 Eigenvalues --- 0.05504 0.05534 0.05552 0.05656 0.06687 Eigenvalues --- 0.07383 0.08706 0.08942 0.12463 0.12556 Eigenvalues --- 0.15425 0.15750 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16049 0.16104 0.16278 0.16853 0.17354 Eigenvalues --- 0.19918 0.22771 0.24562 0.26437 0.27214 Eigenvalues --- 0.27922 0.28255 0.28705 0.28848 0.29660 Eigenvalues --- 0.30738 0.31754 0.31999 0.32062 0.32074 Eigenvalues --- 0.32103 0.32149 0.32169 0.32184 0.32216 Eigenvalues --- 0.32228 0.32263 0.32329 0.32396 0.32535 Eigenvalues --- 0.32959 0.34288 0.34343 0.53970 0.60971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22607457D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74466 -0.20514 0.30735 0.12626 0.02686 Iteration 1 RMS(Cart)= 0.01224101 RMS(Int)= 0.00008064 Iteration 2 RMS(Cart)= 0.00010989 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89886 0.00002 0.00033 -0.00058 -0.00025 2.89862 R2 2.06445 0.00008 -0.00008 0.00039 0.00031 2.06476 R3 2.07175 -0.00023 -0.00023 -0.00016 -0.00039 2.07136 R4 2.06365 -0.00003 -0.00033 0.00020 -0.00013 2.06352 R5 2.96749 0.00026 0.00109 0.00020 0.00129 2.96878 R6 2.93289 -0.00017 0.00026 -0.00054 -0.00028 2.93262 R7 2.72982 -0.00213 -0.00302 -0.00076 -0.00378 2.72604 R8 2.92187 0.00032 0.00070 -0.00021 0.00048 2.92235 R9 2.08279 -0.00041 -0.00084 0.00005 -0.00079 2.08200 R10 2.91154 0.00020 0.00057 -0.00022 0.00036 2.91190 R11 2.89948 0.00009 0.00035 -0.00002 0.00033 2.89982 R12 2.07488 -0.00018 -0.00050 0.00011 -0.00039 2.07448 R13 2.06986 -0.00012 -0.00062 0.00022 -0.00040 2.06946 R14 2.07167 -0.00009 -0.00019 0.00004 -0.00015 2.07152 R15 2.07517 -0.00017 -0.00030 -0.00004 -0.00034 2.07483 R16 2.06982 -0.00025 -0.00037 0.00004 -0.00033 2.06949 R17 2.06634 -0.00002 -0.00015 0.00021 0.00006 2.06640 R18 2.06741 -0.00019 -0.00060 0.00024 -0.00036 2.06705 R19 2.07702 -0.00021 0.00008 -0.00042 -0.00033 2.07669 R20 2.07375 -0.00004 -0.00008 0.00007 -0.00001 2.07374 R21 2.07786 -0.00055 -0.00069 -0.00027 -0.00096 2.07691 R22 2.89950 -0.00009 -0.00055 0.00006 -0.00049 2.89901 R23 2.07083 -0.00001 -0.00003 0.00009 0.00006 2.07089 R24 2.06899 -0.00010 -0.00023 0.00014 -0.00009 2.06890 R25 2.06943 -0.00011 -0.00013 -0.00005 -0.00018 2.06925 R26 1.83314 0.00042 0.00072 -0.00034 0.00039 1.83353 A1 1.92951 0.00005 -0.00156 0.00066 -0.00090 1.92861 A2 1.93531 0.00014 -0.00002 0.00032 0.00030 1.93561 A3 1.93323 0.00007 0.00262 -0.00053 0.00209 1.93532 A4 1.89447 -0.00012 -0.00029 -0.00046 -0.00074 1.89373 A5 1.87044 0.00001 0.00003 0.00016 0.00019 1.87062 A6 1.89917 -0.00016 -0.00083 -0.00017 -0.00100 1.89817 A7 1.94327 0.00009 0.00082 0.00136 0.00219 1.94546 A8 1.92743 -0.00026 0.00005 -0.00185 -0.00180 1.92563 A9 1.82254 0.00026 0.00067 0.00013 0.00080 1.82334 A10 1.92840 0.00046 0.00154 0.00075 0.00229 1.93069 A11 1.92520 -0.00031 -0.00019 -0.00088 -0.00108 1.92413 A12 1.91439 -0.00028 -0.00306 0.00044 -0.00263 1.91176 A13 1.95656 -0.00008 -0.00015 0.00074 0.00059 1.95715 A14 1.85474 -0.00004 -0.00126 0.00106 -0.00020 1.85454 A15 1.96317 0.00001 0.00114 -0.00088 0.00026 1.96343 A16 1.87885 0.00003 0.00052 -0.00020 0.00033 1.87918 A17 1.93160 0.00002 -0.00054 -0.00095 -0.00149 1.93011 A18 1.87330 0.00006 0.00026 0.00033 0.00059 1.87389 A19 2.01255 0.00004 -0.00083 -0.00028 -0.00111 2.01144 A20 1.89325 0.00013 0.00122 -0.00022 0.00100 1.89424 A21 1.90097 -0.00003 0.00120 0.00032 0.00152 1.90249 A22 1.91929 -0.00018 -0.00010 -0.00126 -0.00136 1.91794 A23 1.87638 0.00005 0.00022 0.00059 0.00082 1.87719 A24 1.85501 -0.00003 -0.00183 0.00098 -0.00084 1.85416 A25 1.92438 0.00010 0.00063 0.00013 0.00077 1.92514 A26 1.94320 0.00014 0.00005 0.00040 0.00045 1.94365 A27 1.96764 -0.00028 -0.00066 -0.00056 -0.00122 1.96642 A28 1.87518 -0.00008 0.00007 -0.00010 -0.00003 1.87515 A29 1.86953 0.00010 0.00028 0.00014 0.00042 1.86994 A30 1.87993 0.00002 -0.00035 -0.00001 -0.00036 1.87957 A31 1.93342 0.00010 0.00036 0.00021 0.00057 1.93399 A32 1.96800 0.00001 -0.00050 0.00027 -0.00023 1.96777 A33 1.94341 -0.00002 0.00063 -0.00043 0.00020 1.94361 A34 1.86194 -0.00004 0.00129 -0.00103 0.00025 1.86220 A35 1.86334 0.00004 -0.00051 0.00084 0.00034 1.86368 A36 1.88878 -0.00009 -0.00128 0.00015 -0.00113 1.88765 A37 1.89268 0.00010 -0.00149 0.00166 0.00017 1.89285 A38 1.89863 0.00013 0.00097 -0.00012 0.00085 1.89948 A39 2.01533 -0.00036 -0.00038 -0.00126 -0.00163 2.01369 A40 1.84657 -0.00006 0.00032 0.00011 0.00042 1.84700 A41 1.88257 0.00016 0.00038 0.00087 0.00126 1.88383 A42 1.92043 0.00005 0.00021 -0.00109 -0.00088 1.91955 A43 1.92694 -0.00003 -0.00021 0.00007 -0.00014 1.92680 A44 1.96095 -0.00002 -0.00013 0.00002 -0.00011 1.96084 A45 1.92766 0.00025 0.00033 0.00073 0.00106 1.92872 A46 1.87191 0.00006 0.00075 -0.00018 0.00057 1.87249 A47 1.88896 -0.00013 -0.00050 -0.00022 -0.00071 1.88825 A48 1.88496 -0.00015 -0.00026 -0.00046 -0.00072 1.88424 A49 1.87318 0.00013 0.00058 0.00054 0.00112 1.87430 D1 -3.05414 -0.00023 -0.02277 0.00508 -0.01769 -3.07183 D2 -0.90506 0.00025 -0.02017 0.00568 -0.01450 -0.91955 D3 1.15165 -0.00006 -0.02336 0.00536 -0.01800 1.13365 D4 -0.95208 -0.00026 -0.02417 0.00515 -0.01902 -0.97110 D5 1.19701 0.00022 -0.02158 0.00575 -0.01583 1.18118 D6 -3.02947 -0.00009 -0.02476 0.00543 -0.01934 -3.04881 D7 1.15837 -0.00031 -0.02347 0.00480 -0.01868 1.13970 D8 -2.97572 0.00016 -0.02087 0.00539 -0.01548 -2.99120 D9 -0.91902 -0.00015 -0.02406 0.00507 -0.01899 -0.93801 D10 -0.88879 0.00000 -0.02546 0.01593 -0.00953 -0.89832 D11 1.15935 -0.00003 -0.02567 0.01673 -0.00894 1.15041 D12 -3.07884 0.00004 -0.02552 0.01731 -0.00821 -3.08705 D13 -3.03733 -0.00006 -0.02722 0.01682 -0.01040 -3.04772 D14 -0.98918 -0.00008 -0.02743 0.01762 -0.00981 -0.99899 D15 1.05581 -0.00002 -0.02728 0.01820 -0.00908 1.04673 D16 1.12620 0.00019 -0.02426 0.01636 -0.00790 1.11830 D17 -3.10884 0.00016 -0.02447 0.01717 -0.00731 -3.11616 D18 -1.06385 0.00022 -0.02433 0.01774 -0.00658 -1.07043 D19 3.09200 -0.00008 -0.01178 0.00227 -0.00951 3.08249 D20 -1.19069 -0.00003 -0.01168 0.00320 -0.00848 -1.19916 D21 0.97785 -0.00013 -0.01090 0.00073 -0.01017 0.96768 D22 -1.03347 0.00017 -0.00961 0.00323 -0.00638 -1.03985 D23 0.96703 0.00023 -0.00952 0.00417 -0.00535 0.96169 D24 3.13556 0.00013 -0.00873 0.00170 -0.00703 3.12853 D25 1.09258 -0.00009 -0.01088 0.00291 -0.00797 1.08461 D26 3.09308 -0.00004 -0.01078 0.00384 -0.00694 3.08615 D27 -1.02157 -0.00013 -0.00999 0.00137 -0.00862 -1.03019 D28 -3.04358 0.00015 -0.01006 0.00744 -0.00262 -3.04620 D29 1.15001 0.00005 -0.01132 0.00621 -0.00511 1.14489 D30 -0.97795 -0.00015 -0.01111 0.00556 -0.00555 -0.98350 D31 -3.12848 0.00000 -0.02613 0.00909 -0.01704 3.13766 D32 -0.96778 -0.00010 -0.02590 0.00706 -0.01884 -0.98662 D33 1.04421 -0.00008 -0.02676 0.00827 -0.01849 1.02572 D34 1.12103 0.00008 -0.02484 0.00751 -0.01732 1.10371 D35 -3.00145 -0.00002 -0.02460 0.00548 -0.01912 -3.02057 D36 -0.98946 0.00000 -0.02547 0.00669 -0.01878 -1.00823 D37 -0.92123 -0.00003 -0.02516 0.00775 -0.01741 -0.93864 D38 1.23947 -0.00013 -0.02492 0.00572 -0.01920 1.22027 D39 -3.03172 -0.00011 -0.02579 0.00693 -0.01886 -3.05058 D40 -3.07750 0.00002 -0.01443 0.01326 -0.00117 -3.07867 D41 -0.99221 0.00005 -0.01287 0.01227 -0.00060 -0.99281 D42 1.13483 -0.00008 -0.01444 0.01234 -0.00209 1.13274 D43 1.00211 0.00011 -0.01468 0.01370 -0.00098 1.00113 D44 3.08741 0.00013 -0.01312 0.01271 -0.00041 3.08699 D45 -1.06874 0.00000 -0.01469 0.01279 -0.00191 -1.07064 D46 -1.04357 0.00002 -0.01517 0.01427 -0.00090 -1.04448 D47 1.04172 0.00004 -0.01361 0.01327 -0.00034 1.04138 D48 -3.11442 -0.00008 -0.01518 0.01335 -0.00183 -3.11625 D49 -3.01439 0.00002 0.00334 -0.00099 0.00235 -3.01204 D50 -0.93477 0.00007 0.00387 -0.00077 0.00310 -0.93166 D51 1.18037 0.00001 0.00298 -0.00088 0.00210 1.18246 D52 1.12186 -0.00005 0.00241 0.00052 0.00293 1.12480 D53 -3.08170 0.00001 0.00294 0.00074 0.00368 -3.07801 D54 -0.96657 -0.00006 0.00206 0.00062 0.00268 -0.96389 D55 -0.89059 0.00005 0.00450 -0.00031 0.00419 -0.88640 D56 1.18903 0.00011 0.00503 -0.00009 0.00494 1.19397 D57 -2.97902 0.00004 0.00415 -0.00021 0.00394 -2.97509 D58 2.93081 0.00005 0.00717 0.00697 0.01414 2.94494 D59 -1.26359 0.00009 0.00790 0.00679 0.01469 -1.24890 D60 0.84229 0.00007 0.00771 0.00673 0.01444 0.85673 D61 0.81120 0.00004 0.00906 0.00500 0.01406 0.82526 D62 2.89999 0.00008 0.00979 0.00483 0.01462 2.91461 D63 -1.27731 0.00005 0.00960 0.00476 0.01436 -1.26295 D64 -1.19527 -0.00001 0.00836 0.00497 0.01333 -1.18194 D65 0.89352 0.00003 0.00909 0.00479 0.01389 0.90741 D66 2.99940 0.00001 0.00890 0.00473 0.01363 3.01303 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.051887 0.001800 NO RMS Displacement 0.012247 0.001200 NO Predicted change in Energy=-1.171597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019308 -0.065042 0.015285 2 6 0 0.003303 0.023086 1.546549 3 6 0 1.459103 0.036103 2.136927 4 6 0 2.318216 -1.129876 1.594805 5 6 0 3.758296 -1.182091 2.122236 6 1 0 4.330069 -1.952166 1.591466 7 1 0 4.274896 -0.225284 1.970091 8 1 0 3.808367 -1.421272 3.189752 9 1 0 1.804647 -2.074330 1.816952 10 1 0 2.368640 -1.058168 0.503206 11 1 0 1.920875 0.977332 1.798247 12 6 0 1.470400 0.046644 3.677759 13 1 0 2.492937 0.119831 4.058260 14 1 0 0.917168 0.891030 4.098968 15 1 0 1.044961 -0.880052 4.087516 16 6 0 -0.784087 1.278917 2.006137 17 1 0 -0.828390 1.279081 3.102621 18 1 0 -0.213490 2.176460 1.729099 19 6 0 -2.219455 1.385651 1.475321 20 1 0 -2.762217 2.180682 1.999022 21 1 0 -2.251623 1.619502 0.406258 22 1 0 -2.757148 0.444616 1.631414 23 8 0 -0.695944 -1.165941 1.968739 24 1 0 -0.807623 -1.110417 2.930950 25 1 0 -0.996448 -0.001842 -0.382293 26 1 0 0.613321 0.748409 -0.417060 27 1 0 0.436357 -1.018505 -0.315438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533882 0.000000 3 C 2.566048 1.571009 0.000000 4 C 2.985587 2.586595 1.546440 0.000000 5 C 4.434757 3.985454 2.602019 1.534516 0.000000 6 H 4.962685 4.756526 3.534570 2.173413 1.096200 7 H 4.685826 4.299719 2.832816 2.188086 1.097955 8 H 5.125774 4.389168 2.958280 2.202116 1.095127 9 H 3.235842 2.777970 2.162340 1.097770 2.169340 10 H 2.596868 2.802230 2.166502 1.095113 2.137232 11 H 2.807393 2.156622 1.101749 2.153971 2.853803 12 C 3.941048 2.587467 1.540910 2.538048 3.027196 13 H 4.743276 3.537842 2.183425 2.767834 2.654115 14 H 4.289137 2.846633 2.207759 3.509677 4.034515 15 H 4.277764 2.890886 2.194458 2.810195 3.363887 16 C 2.532817 1.551874 2.567799 3.949147 5.167522 17 H 3.472304 2.165777 2.776721 4.240013 5.296811 18 H 2.831198 2.171944 2.746820 4.166464 5.216273 19 C 3.041098 2.608124 3.973763 5.189664 6.537990 20 H 4.088443 3.536672 4.736853 6.077333 7.337610 21 H 2.854414 2.988896 4.389972 5.463987 6.849280 22 H 3.252742 2.793739 4.266052 5.314103 6.733357 23 O 2.353624 1.442559 2.473343 3.037481 4.456914 24 H 3.205889 1.964433 2.661396 3.399491 4.637540 25 H 1.092622 2.172684 3.518187 4.020992 5.502113 26 H 1.096119 2.180362 2.783088 3.237626 4.479478 27 H 1.091970 2.177027 2.858724 2.683809 4.123627 6 7 8 9 10 6 H 0.000000 7 H 1.768763 0.000000 8 H 1.763104 1.770766 0.000000 9 H 2.538410 3.089426 2.515146 0.000000 10 H 2.414694 2.545439 3.069558 1.754024 0.000000 11 H 3.798543 2.649005 3.354432 3.053932 2.453749 12 C 4.065165 3.294734 2.803394 2.841277 3.479257 13 H 3.708544 2.766755 2.204464 3.211160 3.747204 14 H 5.100904 4.129481 3.812145 3.845592 4.340006 15 H 4.262819 3.917229 2.955556 2.675609 3.825065 16 C 6.063533 5.277994 5.457343 4.240472 4.202434 17 H 6.271701 5.439601 5.366471 4.453223 4.737160 18 H 6.140718 5.096278 5.590395 4.706359 4.316599 19 C 7.351923 6.709434 6.866785 5.318043 5.288466 20 H 8.218701 7.437100 7.587126 6.244559 6.249264 21 H 7.581570 6.960191 7.329231 5.664608 5.340987 22 H 7.481631 7.071994 7.001138 5.214354 5.459388 23 O 5.101107 5.059060 4.673851 2.664801 3.398687 24 H 5.375746 5.247734 4.633678 2.999013 3.998164 25 H 6.005936 5.776738 6.153091 4.120439 3.636447 26 H 5.014130 4.478135 5.284404 3.791823 2.681745 27 H 4.434975 4.537315 4.880474 2.744826 2.098921 11 12 13 14 15 11 H 0.000000 12 C 2.145152 0.000000 13 H 2.483993 1.093489 0.000000 14 H 2.511612 1.093833 1.754837 0.000000 15 H 3.075362 1.098937 1.759902 1.775723 0.000000 16 C 2.729651 3.065213 4.036530 2.724824 3.512648 17 H 3.057924 2.670977 3.645314 2.047014 3.023461 18 H 2.449123 3.341987 4.120614 2.923525 4.060553 19 C 4.172929 4.500967 5.520916 4.119051 4.755353 20 H 4.839391 5.028650 6.008677 4.428414 5.312673 21 H 4.445195 5.199044 6.172276 4.920165 5.537770 22 H 4.711212 4.713605 5.792966 4.448450 4.716271 23 O 3.386802 3.013993 4.023465 3.372112 2.757117 24 H 3.617515 2.661936 3.698382 2.888765 2.196083 25 H 3.771513 4.750970 5.648816 4.953873 4.991773 26 H 2.582574 4.242005 4.894544 4.528485 4.809303 27 H 3.264173 4.260213 4.965337 4.833683 4.446973 16 17 18 19 20 16 C 0.000000 17 H 1.097378 0.000000 18 H 1.099052 1.752128 0.000000 19 C 1.534092 2.143484 2.171101 0.000000 20 H 2.173989 2.402187 2.562984 1.095868 0.000000 21 H 2.197561 3.067874 2.492809 1.094814 1.764236 22 H 2.174728 2.565324 3.078802 1.095000 1.774566 23 O 2.446732 2.698399 3.385533 3.012502 3.933228 24 H 2.562176 2.395746 3.549788 3.215973 3.939575 25 H 2.718463 3.716669 3.133050 2.621376 3.681306 26 H 2.847117 3.840351 2.707202 3.465805 4.391254 27 H 3.486738 4.308319 3.848407 4.005012 5.081574 21 22 23 24 25 21 H 0.000000 22 H 1.771135 0.000000 23 O 3.552489 2.637469 0.000000 24 H 3.988943 2.812040 0.970260 0.000000 25 H 2.196824 2.711901 2.640603 3.498882 0.000000 26 H 3.105569 3.955831 3.327304 4.084543 1.776357 27 H 3.834731 4.016146 2.553686 3.477783 1.758125 26 27 26 H 0.000000 27 H 1.778660 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 -0.838364 -1.702962 -0.314907 2 6 0 -0.630480 -0.229887 0.058762 3 6 0 0.791898 0.277789 -0.373874 4 6 0 1.920481 -0.651842 0.129680 5 6 0 3.342341 -0.224591 -0.258278 6 1 0 4.062900 -1.001519 0.022492 7 1 0 3.431667 -0.068954 -1.341469 8 1 0 3.655264 0.700254 0.237751 9 1 0 1.840987 -0.737509 1.221211 10 1 0 1.757724 -1.658687 -0.269125 11 1 0 0.805884 0.254441 -1.475286 12 6 0 1.055233 1.733110 0.058675 13 1 0 2.024711 2.078764 -0.310586 14 1 0 0.305613 2.430789 -0.325751 15 1 0 1.080844 1.826951 1.153299 16 6 0 -1.740869 0.649191 -0.575722 17 1 0 -1.598514 1.684293 -0.240259 18 1 0 -1.600983 0.665459 -1.665715 19 6 0 -3.179325 0.236689 -0.237894 20 1 0 -3.883890 1.014189 -0.554136 21 1 0 -3.474178 -0.692038 -0.737038 22 1 0 -3.293128 0.090783 0.841358 23 8 0 -0.754881 -0.201496 1.495667 24 1 0 -0.717061 0.727904 1.771695 25 1 0 -1.855364 -2.019648 -0.071509 26 1 0 -0.671643 -1.861860 -1.386556 27 1 0 -0.157276 -2.346631 0.245637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7667176 0.9312618 0.8377061 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 511.5433844428 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= 2.67D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000154 0.000267 Ang= 0.05 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) = -390.916078089 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000038013 -0.000091329 -0.000001784 2 6 -0.000292438 -0.000592584 -0.000067204 3 6 0.000118177 0.000085028 -0.000013585 4 6 -0.000126917 -0.000048128 -0.000105941 5 6 0.000169906 -0.000039441 0.000053441 6 1 -0.000005222 0.000060794 0.000011250 7 1 -0.000012531 -0.000058888 0.000052639 8 1 -0.000088521 0.000012198 -0.000108364 9 1 0.000052126 0.000021074 -0.000016457 10 1 -0.000001510 -0.000018922 0.000082942 11 1 -0.000074811 -0.000128328 0.000040313 12 6 -0.000025645 -0.000100013 0.000124026 13 1 -0.000056347 0.000051661 0.000004474 14 1 -0.000022529 -0.000072485 0.000007554 15 1 -0.000025205 0.000061814 -0.000060711 16 6 0.000023762 0.000200675 -0.000032826 17 1 -0.000007375 -0.000002870 -0.000014723 18 1 -0.000134373 -0.000107480 0.000082680 19 6 0.000028239 0.000012920 0.000042057 20 1 0.000003839 -0.000014248 0.000007606 21 1 -0.000013505 -0.000027237 0.000129276 22 1 -0.000048881 0.000079019 -0.000044225 23 8 0.000472828 0.000757474 -0.000241475 24 1 -0.000069306 0.000003968 0.000144035 25 1 0.000146563 -0.000053684 -0.000019738 26 1 -0.000022429 -0.000057198 -0.000019215 27 1 0.000050116 0.000066208 -0.000036045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757474 RMS 0.000143744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850750 RMS 0.000101604 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 3 4 5 6 7 8 9 DE= -1.88D-05 DEPred=-1.17D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 6.9510D-01 2.8661D-01 Trust test= 1.61D+00 RLast= 9.55D-02 DXMaxT set to 4.13D-01 ITU= 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00053 0.00223 0.00259 0.00271 0.00304 Eigenvalues --- 0.00337 0.00420 0.01417 0.03184 0.03302 Eigenvalues --- 0.03333 0.04694 0.04732 0.04795 0.05007 Eigenvalues --- 0.05095 0.05234 0.05289 0.05346 0.05456 Eigenvalues --- 0.05502 0.05505 0.05549 0.05571 0.06918 Eigenvalues --- 0.07320 0.08604 0.08922 0.12329 0.12537 Eigenvalues --- 0.15203 0.15627 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16048 0.16110 0.16256 0.16749 0.17375 Eigenvalues --- 0.19931 0.23627 0.24534 0.26851 0.27470 Eigenvalues --- 0.28185 0.28648 0.28787 0.29017 0.29920 Eigenvalues --- 0.30690 0.31867 0.32010 0.32046 0.32081 Eigenvalues --- 0.32104 0.32157 0.32159 0.32170 0.32230 Eigenvalues --- 0.32255 0.32288 0.32335 0.32410 0.32630 Eigenvalues --- 0.33138 0.34028 0.36360 0.42796 0.58986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.47250321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58289 0.12183 -0.88688 0.00888 0.17327 Iteration 1 RMS(Cart)= 0.03581552 RMS(Int)= 0.00051418 Iteration 2 RMS(Cart)= 0.00063959 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89862 0.00008 0.00048 -0.00075 -0.00026 2.89835 R2 2.06476 -0.00013 0.00003 -0.00003 0.00000 2.06476 R3 2.07136 -0.00006 -0.00021 0.00013 -0.00009 2.07128 R4 2.06352 -0.00002 0.00004 0.00014 0.00018 2.06371 R5 2.96878 -0.00005 -0.00032 0.00052 0.00020 2.96897 R6 2.93262 0.00024 -0.00056 0.00111 0.00055 2.93317 R7 2.72604 -0.00085 -0.00009 -0.00184 -0.00193 2.72411 R8 2.92235 0.00006 0.00046 -0.00038 0.00009 2.92243 R9 2.08200 -0.00015 -0.00023 -0.00009 -0.00032 2.08169 R10 2.91190 0.00006 0.00002 0.00006 0.00008 2.91198 R11 2.89982 0.00006 -0.00022 0.00036 0.00014 2.89996 R12 2.07448 -0.00005 0.00007 0.00020 0.00027 2.07475 R13 2.06946 -0.00008 0.00011 0.00002 0.00013 2.06959 R14 2.07152 -0.00005 -0.00001 0.00000 -0.00002 2.07150 R15 2.07483 -0.00006 -0.00006 0.00002 -0.00004 2.07479 R16 2.06949 -0.00012 -0.00024 0.00001 -0.00023 2.06926 R17 2.06640 -0.00004 0.00005 0.00009 0.00014 2.06653 R18 2.06705 -0.00004 0.00003 0.00028 0.00030 2.06735 R19 2.07669 -0.00008 -0.00034 -0.00037 -0.00071 2.07598 R20 2.07374 -0.00001 -0.00002 0.00007 0.00005 2.07380 R21 2.07691 -0.00018 -0.00057 -0.00010 -0.00067 2.07624 R22 2.89901 -0.00001 0.00038 -0.00034 0.00004 2.89905 R23 2.07089 -0.00001 -0.00006 0.00021 0.00015 2.07104 R24 2.06890 -0.00014 -0.00010 -0.00013 -0.00022 2.06867 R25 2.06925 -0.00004 -0.00010 -0.00003 -0.00013 2.06912 R26 1.83353 0.00016 0.00007 -0.00009 -0.00001 1.83352 A1 1.92861 0.00009 0.00169 -0.00076 0.00094 1.92955 A2 1.93561 0.00004 0.00031 0.00059 0.00090 1.93651 A3 1.93532 0.00002 -0.00216 0.00095 -0.00121 1.93411 A4 1.89373 -0.00004 -0.00029 -0.00010 -0.00039 1.89334 A5 1.87062 -0.00005 0.00050 0.00000 0.00050 1.87112 A6 1.89817 -0.00006 -0.00004 -0.00073 -0.00077 1.89740 A7 1.94546 -0.00006 0.00196 -0.00009 0.00187 1.94734 A8 1.92563 0.00022 0.00131 -0.00109 0.00022 1.92585 A9 1.82334 0.00001 -0.00037 0.00055 0.00018 1.82352 A10 1.93069 -0.00007 0.00057 -0.00070 -0.00012 1.93057 A11 1.92413 -0.00002 -0.00254 -0.00027 -0.00281 1.92132 A12 1.91176 -0.00009 -0.00107 0.00171 0.00064 1.91240 A13 1.95715 0.00003 -0.00043 0.00145 0.00101 1.95817 A14 1.85454 0.00003 0.00001 0.00139 0.00140 1.85594 A15 1.96343 -0.00015 -0.00156 -0.00101 -0.00257 1.96086 A16 1.87918 -0.00004 0.00046 -0.00059 -0.00013 1.87905 A17 1.93011 0.00009 0.00060 -0.00143 -0.00083 1.92927 A18 1.87389 0.00004 0.00107 0.00029 0.00135 1.87524 A19 2.01144 0.00000 0.00124 -0.00152 -0.00028 2.01116 A20 1.89424 0.00004 -0.00066 0.00030 -0.00036 1.89388 A21 1.90249 -0.00001 -0.00082 0.00102 0.00019 1.90268 A22 1.91794 -0.00004 -0.00075 -0.00093 -0.00168 1.91626 A23 1.87719 0.00002 0.00004 0.00073 0.00077 1.87796 A24 1.85416 -0.00001 0.00095 0.00060 0.00155 1.85571 A25 1.92514 0.00004 0.00003 0.00042 0.00045 1.92559 A26 1.94365 0.00005 0.00028 0.00049 0.00077 1.94442 A27 1.96642 -0.00012 -0.00067 -0.00125 -0.00192 1.96451 A28 1.87515 -0.00003 -0.00006 -0.00001 -0.00007 1.87507 A29 1.86994 0.00004 0.00038 0.00040 0.00078 1.87072 A30 1.87957 0.00002 0.00008 -0.00002 0.00006 1.87963 A31 1.93399 0.00003 0.00036 -0.00006 0.00031 1.93430 A32 1.96777 0.00002 0.00007 0.00060 0.00066 1.96844 A33 1.94361 -0.00006 -0.00090 -0.00067 -0.00157 1.94204 A34 1.86220 -0.00002 -0.00049 -0.00068 -0.00117 1.86103 A35 1.86368 0.00004 0.00093 0.00079 0.00172 1.86540 A36 1.88765 -0.00001 0.00009 0.00004 0.00013 1.88777 A37 1.89285 -0.00009 0.00150 -0.00005 0.00145 1.89430 A38 1.89948 -0.00004 -0.00139 0.00178 0.00040 1.89988 A39 2.01369 0.00029 -0.00017 0.00028 0.00011 2.01380 A40 1.84700 0.00003 -0.00036 -0.00029 -0.00065 1.84634 A41 1.88383 -0.00012 0.00022 -0.00061 -0.00039 1.88345 A42 1.91955 -0.00009 0.00022 -0.00118 -0.00096 1.91859 A43 1.92680 -0.00004 0.00023 -0.00032 -0.00010 1.92670 A44 1.96084 0.00002 -0.00004 -0.00012 -0.00016 1.96068 A45 1.92872 0.00012 0.00019 0.00118 0.00137 1.93009 A46 1.87249 0.00000 -0.00006 -0.00009 -0.00015 1.87233 A47 1.88825 -0.00005 0.00005 -0.00021 -0.00015 1.88809 A48 1.88424 -0.00006 -0.00038 -0.00049 -0.00087 1.88337 A49 1.87430 0.00004 -0.00064 0.00129 0.00066 1.87495 D1 -3.07183 -0.00006 0.00413 -0.00217 0.00196 -3.06987 D2 -0.91955 -0.00003 0.00719 -0.00391 0.00328 -0.91627 D3 1.13365 -0.00001 0.00637 -0.00213 0.00424 1.13788 D4 -0.97110 -0.00002 0.00509 -0.00241 0.00269 -0.96842 D5 1.18118 0.00001 0.00815 -0.00415 0.00401 1.18519 D6 -3.04881 0.00002 0.00733 -0.00237 0.00496 -3.04385 D7 1.13970 -0.00006 0.00380 -0.00229 0.00151 1.14120 D8 -2.99120 -0.00003 0.00686 -0.00403 0.00283 -2.98838 D9 -0.93801 -0.00002 0.00604 -0.00226 0.00378 -0.93422 D10 -0.89832 0.00013 0.03371 0.01148 0.04519 -0.85313 D11 1.15041 0.00011 0.03404 0.01240 0.04644 1.19684 D12 -3.08705 0.00010 0.03449 0.01305 0.04754 -3.03951 D13 -3.04772 -0.00007 0.03022 0.01345 0.04367 -3.00405 D14 -0.99899 -0.00009 0.03055 0.01436 0.04491 -0.95408 D15 1.04673 -0.00010 0.03100 0.01502 0.04602 1.09275 D16 1.11830 0.00009 0.03287 0.01194 0.04481 1.16311 D17 -3.11616 0.00008 0.03320 0.01285 0.04605 -3.07010 D18 -1.07043 0.00007 0.03365 0.01351 0.04716 -1.02327 D19 3.08249 0.00005 0.01439 0.00839 0.02278 3.10526 D20 -1.19916 0.00002 0.01403 0.00895 0.02298 -1.17618 D21 0.96768 0.00008 0.01308 0.00903 0.02211 0.98979 D22 -1.03985 0.00008 0.01822 0.00702 0.02524 -1.01461 D23 0.96169 0.00005 0.01786 0.00759 0.02545 0.98713 D24 3.12853 0.00011 0.01691 0.00766 0.02457 -3.13008 D25 1.08461 -0.00004 0.01471 0.00737 0.02207 1.10669 D26 3.08615 -0.00007 0.01435 0.00793 0.02228 3.10843 D27 -1.03019 -0.00001 0.01340 0.00801 0.02140 -1.00879 D28 -3.04620 -0.00008 0.00966 0.00307 0.01273 -3.03347 D29 1.14489 -0.00001 0.00886 0.00299 0.01184 1.15674 D30 -0.98350 0.00015 0.01048 0.00291 0.01340 -0.97011 D31 3.13766 0.00006 0.01355 0.00919 0.02274 -3.12278 D32 -0.98662 0.00004 0.01294 0.00711 0.02005 -0.96657 D33 1.02572 0.00005 0.01327 0.00852 0.02179 1.04751 D34 1.10371 0.00003 0.01350 0.00706 0.02055 1.12426 D35 -3.02057 0.00002 0.01288 0.00498 0.01786 -3.00271 D36 -1.00823 0.00003 0.01322 0.00638 0.01960 -0.98863 D37 -0.93864 -0.00004 0.01162 0.00784 0.01946 -0.91917 D38 1.22027 -0.00006 0.01101 0.00576 0.01677 1.23704 D39 -3.05058 -0.00005 0.01134 0.00717 0.01851 -3.03207 D40 -3.07867 0.00003 0.01687 0.01087 0.02774 -3.05093 D41 -0.99281 0.00004 0.01655 0.01036 0.02692 -0.96589 D42 1.13274 -0.00001 0.01605 0.01035 0.02640 1.15914 D43 1.00113 0.00003 0.01818 0.01085 0.02903 1.03016 D44 3.08699 0.00004 0.01785 0.01035 0.02820 3.11519 D45 -1.07064 0.00000 0.01735 0.01033 0.02769 -1.04296 D46 -1.04448 0.00001 0.01668 0.01217 0.02885 -1.01562 D47 1.04138 0.00002 0.01636 0.01167 0.02803 1.06941 D48 -3.11625 -0.00003 0.01586 0.01166 0.02751 -3.08874 D49 -3.01204 0.00002 0.00186 -0.00015 0.00171 -3.01033 D50 -0.93166 0.00004 0.00198 0.00043 0.00241 -0.92926 D51 1.18246 0.00002 0.00181 -0.00013 0.00169 1.18415 D52 1.12480 -0.00001 0.00241 0.00131 0.00373 1.12852 D53 -3.07801 0.00001 0.00253 0.00189 0.00443 -3.07359 D54 -0.96389 -0.00001 0.00236 0.00134 0.00370 -0.96019 D55 -0.88640 0.00001 0.00165 0.00069 0.00235 -0.88405 D56 1.19397 0.00003 0.00177 0.00127 0.00305 1.19702 D57 -2.97509 0.00001 0.00160 0.00072 0.00232 -2.97276 D58 2.94494 -0.00004 0.00092 0.00335 0.00427 2.94921 D59 -1.24890 -0.00005 0.00097 0.00294 0.00391 -1.24499 D60 0.85673 -0.00003 0.00059 0.00306 0.00364 0.86037 D61 0.82526 -0.00002 -0.00108 0.00369 0.00261 0.82788 D62 2.91461 -0.00003 -0.00102 0.00328 0.00225 2.91686 D63 -1.26295 -0.00001 -0.00141 0.00340 0.00199 -1.26096 D64 -1.18194 0.00006 -0.00089 0.00499 0.00410 -1.17783 D65 0.90741 0.00004 -0.00083 0.00458 0.00374 0.91115 D66 3.01303 0.00006 -0.00122 0.00470 0.00348 3.01651 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.122093 0.001800 NO RMS Displacement 0.035836 0.001200 NO Predicted change in Energy=-1.760806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015910 -0.091412 0.020756 2 6 0 0.002567 0.027398 1.549831 3 6 0 1.458143 0.039588 2.141053 4 6 0 2.328300 -1.106631 1.574812 5 6 0 3.758739 -1.175675 2.126215 6 1 0 4.342022 -1.925344 1.579027 7 1 0 4.276492 -0.213461 2.018832 8 1 0 3.787811 -1.452912 3.185144 9 1 0 1.812925 -2.058620 1.757872 10 1 0 2.397531 -0.998238 0.487210 11 1 0 1.912958 0.991853 1.825119 12 6 0 1.465020 0.013119 3.681762 13 1 0 2.483109 0.114686 4.067844 14 1 0 0.880632 0.826421 4.122050 15 1 0 1.071660 -0.938006 4.065770 16 6 0 -0.774886 1.298199 1.985552 17 1 0 -0.798186 1.334051 3.082124 18 1 0 -0.209953 2.185905 1.669377 19 6 0 -2.220211 1.390656 1.479596 20 1 0 -2.750654 2.205171 1.985849 21 1 0 -2.272736 1.587512 0.404028 22 1 0 -2.757907 0.457660 1.677775 23 8 0 -0.703325 -1.147435 1.996503 24 1 0 -0.823813 -1.066836 2.955868 25 1 0 -0.999187 -0.025316 -0.378037 26 1 0 0.618536 0.705982 -0.429115 27 1 0 0.422940 -1.055959 -0.290023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533742 0.000000 3 C 2.567656 1.571112 0.000000 4 C 2.965284 2.587601 1.546485 0.000000 5 C 4.429149 3.986030 2.601889 1.534591 0.000000 6 H 4.950430 4.758668 3.534626 2.173795 1.096191 7 H 4.707416 4.306322 2.832325 2.188689 1.097933 8 H 5.108255 4.381054 2.957200 2.200739 1.095005 9 H 3.180683 2.769865 2.162215 1.097910 2.168286 10 H 2.590759 2.813707 2.166732 1.095181 2.137922 11 H 2.833369 2.157672 1.101581 2.153787 2.862821 12 C 3.938758 2.585363 1.540952 2.537386 3.015643 13 H 4.744309 3.535689 2.183739 2.780429 2.657478 14 H 4.290778 2.832975 2.208388 3.510107 4.034260 15 H 4.265381 2.899124 2.193079 2.795076 3.322463 16 C 2.533141 1.552167 2.568016 3.947363 5.166585 17 H 3.473712 2.167135 2.766274 4.243092 5.289429 18 H 2.820486 2.172236 2.758931 4.158421 5.221058 19 C 3.053683 2.608476 3.974066 5.189842 6.538503 20 H 4.097531 3.537376 4.735801 6.077232 7.336349 21 H 2.864190 2.987277 4.396906 5.458816 6.854183 22 H 3.277385 2.796733 4.261982 5.322321 6.733169 23 O 2.352883 1.441538 2.470194 3.061084 4.464038 24 H 3.204913 1.963974 2.663723 3.441615 4.658321 25 H 1.092623 2.173238 3.519729 4.006872 5.498405 26 H 1.096074 2.180853 2.784741 3.197590 4.464440 27 H 1.092066 2.176106 2.860419 2.666566 4.120691 6 7 8 9 10 6 H 0.000000 7 H 1.768690 0.000000 8 H 1.763505 1.770686 0.000000 9 H 2.538913 3.088993 2.510809 0.000000 10 H 2.415085 2.547987 3.068950 1.755208 0.000000 11 H 3.804070 2.660188 3.367732 3.052854 2.446482 12 C 4.056633 3.274301 2.791278 2.848595 3.478158 13 H 3.716381 2.742690 2.222334 3.241663 3.750582 14 H 5.101019 4.127559 3.811147 3.844733 4.340787 15 H 4.225399 3.871159 2.901398 2.670514 3.816760 16 C 6.061290 5.272822 5.461304 4.244625 4.193195 17 H 6.269346 5.410891 5.367415 4.481269 4.731360 18 H 6.134412 5.099732 5.614326 4.702751 4.281970 19 C 7.353138 6.713503 6.862296 5.314238 5.292938 20 H 8.217828 7.431800 7.587582 6.249651 6.245923 21 H 7.581280 6.981653 7.328643 5.640904 5.338953 22 H 7.489823 7.074567 6.983471 5.218293 5.487771 23 O 5.122007 5.066693 4.655801 2.686767 3.451888 24 H 5.414663 5.255416 4.633433 3.061245 4.059069 25 H 5.997392 5.797686 6.135929 4.074850 3.637708 26 H 4.982054 4.496495 5.269534 3.721895 2.628468 27 H 4.428135 4.570610 4.853526 2.670442 2.122836 11 12 13 14 15 11 H 0.000000 12 C 2.146088 0.000000 13 H 2.474734 1.093563 0.000000 14 H 2.523679 1.093995 1.754263 0.000000 15 H 3.074518 1.098560 1.760782 1.775630 0.000000 16 C 2.709999 3.089618 4.043659 2.743709 3.568986 17 H 3.007900 2.688221 3.636673 2.039011 3.102600 18 H 2.440649 3.402386 4.158747 3.008850 4.140538 19 C 4.166716 4.508667 5.518002 4.112925 4.790343 20 H 4.821540 5.045108 6.008086 4.432893 5.368027 21 H 4.460307 5.214698 6.181490 4.934235 5.565212 22 H 4.703621 4.695391 5.770469 4.398799 4.723980 23 O 3.383912 2.981392 4.004592 3.304992 2.734282 24 H 3.606482 2.632866 3.683507 2.801703 2.200295 25 H 3.790662 4.749290 5.649056 4.950753 4.986866 26 H 2.615114 4.253928 4.903968 4.560296 4.807495 27 H 3.299623 4.243104 4.960414 4.818633 4.405416 16 17 18 19 20 16 C 0.000000 17 H 1.097406 0.000000 18 H 1.098698 1.751436 0.000000 19 C 1.534113 2.143235 2.170156 0.000000 20 H 2.173995 2.402665 2.560407 1.095946 0.000000 21 H 2.197379 3.067693 2.492841 1.094695 1.764105 22 H 2.175685 2.565301 3.078794 1.094931 1.774474 23 O 2.446705 2.710230 3.385496 3.001673 3.928312 24 H 2.556814 2.404341 3.551367 3.188820 3.919142 25 H 2.718190 3.723036 3.115172 2.635655 3.691973 26 H 2.850081 3.838017 2.698191 3.488616 4.408067 27 H 3.486415 4.309835 3.840506 4.012945 5.087855 21 22 23 24 25 21 H 0.000000 22 H 1.770420 0.000000 23 O 3.532557 2.626637 0.000000 24 H 3.956871 2.774586 0.970255 0.000000 25 H 2.198811 2.748222 2.642938 3.497204 0.000000 26 H 3.135391 3.987608 3.326573 4.084282 1.776072 27 H 3.838791 4.034980 2.550499 3.477114 1.758527 26 27 26 H 0.000000 27 H 1.778212 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 -0.828339 -1.713370 -0.263656 2 6 0 -0.631465 -0.227233 0.060382 3 6 0 0.790857 0.276108 -0.377844 4 6 0 1.918841 -0.662009 0.111243 5 6 0 3.341905 -0.221264 -0.257001 6 1 0 4.063282 -1.002841 0.008307 7 1 0 3.438042 -0.037138 -1.335106 8 1 0 3.647271 0.691549 0.265071 9 1 0 1.833602 -0.771321 1.200367 10 1 0 1.761427 -1.659952 -0.311547 11 1 0 0.798688 0.262218 -1.479310 12 6 0 1.062287 1.726035 0.067768 13 1 0 2.017879 2.081818 -0.327382 14 1 0 0.298463 2.426770 -0.282042 15 1 0 1.121417 1.802192 1.162088 16 6 0 -1.742890 0.623254 -0.610905 17 1 0 -1.595837 1.673845 -0.329952 18 1 0 -1.610492 0.583962 -1.700889 19 6 0 -3.180743 0.233628 -0.244470 20 1 0 -3.884838 0.994968 -0.599022 21 1 0 -3.480308 -0.719632 -0.691587 22 1 0 -3.290938 0.145619 0.841341 23 8 0 -0.763875 -0.150233 1.493759 24 1 0 -0.744972 0.788769 1.737298 25 1 0 -1.845818 -2.027777 -0.019301 26 1 0 -0.650007 -1.909637 -1.327166 27 1 0 -0.148587 -2.332439 0.325666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7727883 0.9307055 0.8378036 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 511.6305688769 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008368 0.000377 -0.000232 Ang= 0.96 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) = -390.916085462 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 -0.000007757 -0.000078406 -0.000046780 2 6 -0.000164963 -0.000320505 0.000039852 3 6 0.000117825 0.000151337 -0.000046133 4 6 -0.000007524 -0.000013274 -0.000012453 5 6 0.000103432 -0.000030461 0.000048312 6 1 -0.000032395 0.000036950 0.000023610 7 1 -0.000031964 -0.000032501 0.000007539 8 1 0.000001891 0.000012189 -0.000038563 9 1 0.000029285 0.000009444 -0.000022867 10 1 -0.000026352 -0.000032614 0.000060263 11 1 -0.000015726 -0.000037828 0.000016463 12 6 -0.000023056 -0.000038725 0.000119088 13 1 -0.000073629 0.000009979 -0.000027867 14 1 -0.000097417 0.000016570 -0.000010074 15 1 -0.000003137 0.000017514 -0.000074561 16 6 0.000033589 0.000155306 0.000014404 17 1 0.000090809 -0.000004402 0.000075415 18 1 0.000037552 -0.000069623 -0.000007868 19 6 -0.000046037 0.000035070 0.000037225 20 1 0.000044686 -0.000029876 -0.000017692 21 1 -0.000013916 -0.000024281 0.000029970 22 1 0.000002077 0.000046450 -0.000048154 23 8 0.000093561 0.000169882 -0.000276429 24 1 -0.000007355 -0.000051986 0.000129046 25 1 0.000036460 -0.000003909 0.000063343 26 1 -0.000001679 0.000010766 -0.000001379 27 1 -0.000038262 0.000096935 -0.000033708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320505 RMS 0.000075173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351514 RMS 0.000076903 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 5 6 7 8 9 10 DE= -7.37D-06 DEPred=-1.76D-05 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.87D-01 DXMaxT set to 4.13D-01 ITU= 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00064 0.00209 0.00256 0.00281 0.00306 Eigenvalues --- 0.00329 0.00428 0.01445 0.03192 0.03309 Eigenvalues --- 0.03342 0.04697 0.04731 0.04766 0.05016 Eigenvalues --- 0.05114 0.05249 0.05311 0.05351 0.05461 Eigenvalues --- 0.05499 0.05504 0.05542 0.05568 0.06933 Eigenvalues --- 0.07231 0.08704 0.08915 0.12349 0.12551 Eigenvalues --- 0.15121 0.15576 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16023 Eigenvalues --- 0.16047 0.16118 0.16275 0.17041 0.17450 Eigenvalues --- 0.19958 0.23738 0.24631 0.26785 0.27570 Eigenvalues --- 0.28106 0.28653 0.28812 0.29285 0.30264 Eigenvalues --- 0.30819 0.31870 0.31998 0.32055 0.32092 Eigenvalues --- 0.32097 0.32150 0.32158 0.32181 0.32227 Eigenvalues --- 0.32255 0.32297 0.32336 0.32405 0.32588 Eigenvalues --- 0.33282 0.34351 0.38109 0.41140 0.59236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.60270509D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88270 -0.03430 0.05137 -0.13115 0.23138 Iteration 1 RMS(Cart)= 0.00926777 RMS(Int)= 0.00004315 Iteration 2 RMS(Cart)= 0.00005994 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89835 0.00001 0.00015 -0.00019 -0.00004 2.89831 R2 2.06476 -0.00005 -0.00004 -0.00001 -0.00005 2.06471 R3 2.07128 0.00000 0.00003 -0.00003 -0.00001 2.07127 R4 2.06371 -0.00009 -0.00010 -0.00006 -0.00015 2.06355 R5 2.96897 -0.00002 0.00015 0.00011 0.00025 2.96923 R6 2.93317 0.00003 0.00004 0.00016 0.00021 2.93338 R7 2.72411 -0.00018 -0.00030 -0.00055 -0.00085 2.72326 R8 2.92243 0.00003 0.00028 -0.00042 -0.00014 2.92229 R9 2.08169 -0.00004 -0.00014 0.00001 -0.00013 2.08156 R10 2.91198 0.00000 0.00020 -0.00012 0.00008 2.91206 R11 2.89996 0.00005 0.00009 0.00011 0.00020 2.90016 R12 2.07475 -0.00003 -0.00013 -0.00001 -0.00014 2.07461 R13 2.06959 -0.00006 -0.00014 0.00001 -0.00013 2.06946 R14 2.07150 -0.00005 -0.00002 -0.00009 -0.00011 2.07139 R15 2.07479 -0.00004 -0.00002 -0.00008 -0.00011 2.07468 R16 2.06926 -0.00005 -0.00006 0.00001 -0.00004 2.06922 R17 2.06653 -0.00007 -0.00010 0.00002 -0.00009 2.06645 R18 2.06735 0.00006 -0.00017 0.00019 0.00002 2.06737 R19 2.07598 -0.00005 0.00019 -0.00021 -0.00002 2.07596 R20 2.07380 0.00007 0.00000 0.00011 0.00012 2.07391 R21 2.07624 -0.00004 0.00001 -0.00008 -0.00007 2.07617 R22 2.89905 0.00002 -0.00017 0.00014 -0.00002 2.89903 R23 2.07104 -0.00005 -0.00001 -0.00008 -0.00009 2.07095 R24 2.06867 -0.00004 0.00000 -0.00003 -0.00004 2.06864 R25 2.06912 -0.00004 0.00002 -0.00010 -0.00008 2.06904 R26 1.83352 0.00013 0.00020 -0.00005 0.00016 1.83367 A1 1.92955 -0.00009 -0.00072 0.00001 -0.00071 1.92884 A2 1.93651 0.00001 -0.00014 0.00013 -0.00001 1.93650 A3 1.93411 0.00009 0.00087 0.00023 0.00109 1.93520 A4 1.89334 0.00003 0.00007 -0.00006 0.00001 1.89335 A5 1.87112 -0.00001 -0.00001 -0.00030 -0.00031 1.87081 A6 1.89740 -0.00003 -0.00007 -0.00003 -0.00010 1.89730 A7 1.94734 0.00024 -0.00034 0.00082 0.00048 1.94781 A8 1.92585 0.00006 0.00016 -0.00049 -0.00033 1.92552 A9 1.82352 -0.00015 0.00013 -0.00014 0.00000 1.82352 A10 1.93057 -0.00035 0.00019 -0.00128 -0.00109 1.92947 A11 1.92132 0.00006 0.00055 0.00011 0.00066 1.92198 A12 1.91240 0.00016 -0.00071 0.00109 0.00038 1.91278 A13 1.95817 0.00022 -0.00037 0.00094 0.00057 1.95874 A14 1.85594 0.00001 -0.00073 0.00054 -0.00019 1.85575 A15 1.96086 -0.00030 0.00060 -0.00081 -0.00021 1.96065 A16 1.87905 -0.00007 0.00019 -0.00007 0.00012 1.87916 A17 1.92927 0.00006 0.00042 -0.00082 -0.00040 1.92888 A18 1.87524 0.00007 -0.00017 0.00028 0.00011 1.87535 A19 2.01116 -0.00003 0.00006 -0.00064 -0.00058 2.01057 A20 1.89388 0.00002 0.00039 0.00007 0.00046 1.89434 A21 1.90268 0.00001 0.00011 0.00021 0.00031 1.90300 A22 1.91626 0.00001 0.00043 -0.00038 0.00005 1.91631 A23 1.87796 0.00001 -0.00027 0.00057 0.00030 1.87826 A24 1.85571 -0.00002 -0.00080 0.00024 -0.00056 1.85515 A25 1.92559 -0.00001 0.00005 0.00003 0.00008 1.92567 A26 1.94442 -0.00003 -0.00014 -0.00008 -0.00022 1.94420 A27 1.96451 0.00002 0.00018 -0.00003 0.00015 1.96465 A28 1.87507 0.00001 0.00003 0.00000 0.00003 1.87511 A29 1.87072 0.00000 -0.00008 0.00012 0.00004 1.87076 A30 1.87963 0.00000 -0.00006 -0.00002 -0.00008 1.87955 A31 1.93430 0.00002 0.00006 0.00007 0.00013 1.93444 A32 1.96844 -0.00005 -0.00027 0.00009 -0.00018 1.96825 A33 1.94204 -0.00008 0.00041 -0.00064 -0.00023 1.94181 A34 1.86103 0.00003 0.00060 -0.00027 0.00033 1.86136 A35 1.86540 0.00004 -0.00047 0.00062 0.00015 1.86555 A36 1.88777 0.00004 -0.00035 0.00018 -0.00017 1.88760 A37 1.89430 -0.00007 -0.00079 0.00042 -0.00036 1.89393 A38 1.89988 -0.00010 0.00023 -0.00082 -0.00060 1.89928 A39 2.01380 0.00014 -0.00001 0.00047 0.00046 2.01426 A40 1.84634 0.00002 0.00016 -0.00007 0.00009 1.84643 A41 1.88345 0.00000 0.00011 0.00020 0.00031 1.88376 A42 1.91859 0.00001 0.00030 -0.00021 0.00008 1.91867 A43 1.92670 -0.00004 -0.00004 -0.00018 -0.00021 1.92648 A44 1.96068 0.00003 -0.00005 0.00022 0.00018 1.96086 A45 1.93009 0.00004 -0.00023 0.00054 0.00031 1.93039 A46 1.87233 0.00001 0.00025 -0.00021 0.00004 1.87238 A47 1.88809 0.00000 -0.00004 -0.00005 -0.00008 1.88801 A48 1.88337 -0.00004 0.00012 -0.00037 -0.00025 1.88312 A49 1.87495 0.00008 0.00000 0.00062 0.00062 1.87558 D1 -3.06987 0.00011 -0.00601 -0.00059 -0.00660 -3.07647 D2 -0.91627 -0.00012 -0.00589 -0.00202 -0.00791 -0.92418 D3 1.13788 0.00001 -0.00657 -0.00106 -0.00762 1.13026 D4 -0.96842 0.00009 -0.00649 -0.00057 -0.00706 -0.97548 D5 1.18519 -0.00014 -0.00638 -0.00199 -0.00837 1.17682 D6 -3.04385 -0.00001 -0.00705 -0.00103 -0.00809 -3.05193 D7 1.14120 0.00012 -0.00609 -0.00036 -0.00645 1.13475 D8 -2.98838 -0.00011 -0.00597 -0.00179 -0.00776 -2.99614 D9 -0.93422 0.00002 -0.00665 -0.00083 -0.00748 -0.94170 D10 -0.85313 -0.00003 -0.01461 0.00358 -0.01103 -0.86415 D11 1.19684 0.00002 -0.01502 0.00434 -0.01069 1.18615 D12 -3.03951 -0.00005 -0.01535 0.00457 -0.01078 -3.05029 D13 -3.00405 -0.00002 -0.01471 0.00456 -0.01015 -3.01420 D14 -0.95408 0.00002 -0.01512 0.00531 -0.00981 -0.96389 D15 1.09275 -0.00005 -0.01545 0.00555 -0.00991 1.08285 D16 1.16311 -0.00003 -0.01431 0.00397 -0.01034 1.15277 D17 -3.07010 0.00001 -0.01473 0.00472 -0.01001 -3.08011 D18 -1.02327 -0.00005 -0.01505 0.00495 -0.01010 -1.03337 D19 3.10526 0.00001 -0.00552 0.00428 -0.00124 3.10402 D20 -1.17618 -0.00007 -0.00563 0.00399 -0.00165 -1.17783 D21 0.98979 -0.00004 -0.00506 0.00338 -0.00168 0.98811 D22 -1.01461 0.00011 -0.00571 0.00408 -0.00163 -1.01624 D23 0.98713 0.00004 -0.00582 0.00379 -0.00204 0.98510 D24 -3.13008 0.00007 -0.00526 0.00318 -0.00207 -3.13215 D25 1.10669 0.00006 -0.00537 0.00410 -0.00127 1.10542 D26 3.10843 -0.00001 -0.00548 0.00381 -0.00167 3.10675 D27 -1.00879 0.00002 -0.00492 0.00320 -0.00171 -1.01050 D28 -3.03347 0.00003 -0.00512 0.00110 -0.00401 -3.03748 D29 1.15674 -0.00020 -0.00507 0.00016 -0.00491 1.15183 D30 -0.97011 0.00010 -0.00520 0.00098 -0.00422 -0.97433 D31 -3.12278 0.00007 -0.01179 0.00029 -0.01150 -3.13428 D32 -0.96657 0.00008 -0.01088 -0.00061 -0.01149 -0.97806 D33 1.04751 0.00007 -0.01156 -0.00017 -0.01173 1.03578 D34 1.12426 -0.00002 -0.01082 -0.00085 -0.01167 1.11259 D35 -3.00271 -0.00001 -0.00991 -0.00175 -0.01165 -3.01437 D36 -0.98863 -0.00002 -0.01059 -0.00131 -0.01190 -1.00053 D37 -0.91917 -0.00010 -0.01096 -0.00070 -0.01165 -0.93083 D38 1.23704 -0.00010 -0.01004 -0.00160 -0.01164 1.22540 D39 -3.03207 -0.00010 -0.01072 -0.00116 -0.01189 -3.04395 D40 -3.05093 0.00009 -0.00749 0.00462 -0.00287 -3.05380 D41 -0.96589 0.00011 -0.00687 0.00439 -0.00248 -0.96837 D42 1.15914 0.00007 -0.00721 0.00421 -0.00300 1.15614 D43 1.03016 -0.00002 -0.00779 0.00463 -0.00316 1.02700 D44 3.11519 0.00000 -0.00717 0.00440 -0.00277 3.11242 D45 -1.04296 -0.00004 -0.00751 0.00422 -0.00329 -1.04625 D46 -1.01562 -0.00002 -0.00815 0.00500 -0.00315 -1.01877 D47 1.06941 0.00000 -0.00752 0.00477 -0.00276 1.06665 D48 -3.08874 -0.00004 -0.00787 0.00459 -0.00328 -3.09202 D49 -3.01033 0.00001 0.00117 -0.00196 -0.00079 -3.01111 D50 -0.92926 0.00000 0.00116 -0.00199 -0.00083 -0.93009 D51 1.18415 0.00000 0.00111 -0.00210 -0.00099 1.18316 D52 1.12852 0.00000 0.00027 -0.00128 -0.00101 1.12751 D53 -3.07359 -0.00001 0.00026 -0.00132 -0.00106 -3.07465 D54 -0.96019 -0.00001 0.00021 -0.00143 -0.00122 -0.96140 D55 -0.88405 0.00001 0.00114 -0.00168 -0.00054 -0.88459 D56 1.19702 0.00000 0.00113 -0.00172 -0.00059 1.19643 D57 -2.97276 0.00000 0.00108 -0.00183 -0.00074 -2.97351 D58 2.94921 0.00001 0.00030 0.00204 0.00234 2.95156 D59 -1.24499 0.00001 0.00056 0.00180 0.00237 -1.24262 D60 0.86037 0.00001 0.00052 0.00186 0.00239 0.86276 D61 0.82788 0.00001 0.00124 0.00103 0.00227 0.83015 D62 2.91686 0.00001 0.00150 0.00079 0.00229 2.91916 D63 -1.26096 0.00001 0.00146 0.00085 0.00231 -1.25865 D64 -1.17783 -0.00001 0.00084 0.00112 0.00195 -1.17588 D65 0.91115 -0.00001 0.00110 0.00088 0.00198 0.91313 D66 3.01651 -0.00002 0.00106 0.00094 0.00200 3.01851 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.039938 0.001800 NO RMS Displacement 0.009267 0.001200 NO Predicted change in Energy=-1.381852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017144 -0.084948 0.018028 2 6 0 0.002789 0.025825 1.547676 3 6 0 1.457856 0.036732 2.140530 4 6 0 2.325949 -1.114485 1.581509 5 6 0 3.760307 -1.174022 2.124067 6 1 0 4.341343 -1.929371 1.582451 7 1 0 4.275289 -0.212264 2.001001 8 1 0 3.797205 -1.437694 3.186188 9 1 0 1.813952 -2.065325 1.779006 10 1 0 2.387301 -1.019049 0.492290 11 1 0 1.915471 0.986237 1.820590 12 6 0 1.462610 0.017569 3.681400 13 1 0 2.480672 0.115170 4.068444 14 1 0 0.881927 0.836118 4.116867 15 1 0 1.063196 -0.929482 4.069181 16 6 0 -0.774983 1.294599 1.989087 17 1 0 -0.800104 1.323987 3.085874 18 1 0 -0.208433 2.183395 1.679052 19 6 0 -2.219194 1.391430 1.480809 20 1 0 -2.748969 2.204959 1.989238 21 1 0 -2.269574 1.592384 0.405918 22 1 0 -2.759116 0.458799 1.674376 23 8 0 -0.702948 -1.151105 1.987575 24 1 0 -0.821132 -1.077838 2.947898 25 1 0 -0.998666 -0.024621 -0.379786 26 1 0 0.613179 0.719711 -0.427657 27 1 0 0.431367 -1.044354 -0.298821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533721 0.000000 3 C 2.568166 1.571247 0.000000 4 C 2.972373 2.588150 1.546412 0.000000 5 C 4.430886 3.986326 2.601437 1.534698 0.000000 6 H 4.954595 4.758892 3.534333 2.173903 1.096131 7 H 4.698956 4.303073 2.831853 2.188584 1.097875 8 H 5.114296 4.384541 2.956330 2.200921 1.094982 9 H 3.201789 2.776100 2.162440 1.097836 2.168360 10 H 2.591354 2.809181 2.166849 1.095111 2.138190 11 H 2.828483 2.157597 1.101513 2.153760 2.856963 12 C 3.939566 2.585328 1.540996 2.537014 3.020693 13 H 4.744986 3.535839 2.183840 2.778640 2.660843 14 H 4.289137 2.833761 2.208307 3.509714 4.036953 15 H 4.268408 2.897423 2.192948 2.795941 3.334319 16 C 2.532922 1.552277 2.567244 3.947859 5.165382 17 H 3.473424 2.167006 2.765698 4.240456 5.287955 18 H 2.820509 2.171862 2.756383 4.160363 5.217392 19 C 3.052971 2.608938 3.973807 5.191154 6.538330 20 H 4.096429 3.537765 4.735133 6.077808 7.335283 21 H 2.862339 2.986864 4.395756 5.461501 6.853066 22 H 3.278227 2.798507 4.263602 5.323696 6.735815 23 O 2.352517 1.441089 2.470511 3.056214 4.465400 24 H 3.205102 1.964062 2.662311 3.431105 4.655914 25 H 1.092595 2.172686 3.519980 4.010928 5.498929 26 H 1.096070 2.180824 2.788463 3.214748 4.472352 27 H 1.091986 2.176812 2.858821 2.670205 4.119349 6 7 8 9 10 6 H 0.000000 7 H 1.768617 0.000000 8 H 1.763464 1.770568 0.000000 9 H 2.538666 3.088899 2.511449 0.000000 10 H 2.415661 2.547864 3.069231 1.754725 0.000000 11 H 3.800307 2.652865 3.358753 3.053533 2.451158 12 C 4.059959 3.284467 2.795239 2.842708 3.478513 13 H 3.717850 2.757205 2.218789 3.231192 3.752872 14 H 5.102819 4.134114 3.812511 3.840916 4.341124 15 H 4.234366 3.887070 2.917665 2.664334 3.815157 16 C 6.061034 5.270297 5.459248 4.246859 4.194450 17 H 6.267303 5.412635 5.363972 4.475335 4.730332 18 H 6.133892 5.093780 5.606147 4.706554 4.289742 19 C 7.353822 6.709750 6.863623 5.320183 5.292199 20 H 8.217706 7.428547 7.586436 6.252982 6.246307 21 H 7.582296 6.973971 7.329195 5.651495 5.339806 22 H 7.491884 7.073886 6.990537 5.224471 5.483336 23 O 5.120028 5.066008 4.665853 2.685904 3.435542 24 H 5.407467 5.255410 4.638461 3.047148 4.040731 25 H 5.999512 5.789469 6.141117 4.090926 3.635131 26 H 4.995736 4.491994 5.277528 3.750685 2.648980 27 H 4.428357 4.556016 4.860953 2.696532 2.110017 11 12 13 14 15 11 H 0.000000 12 C 2.146162 0.000000 13 H 2.476097 1.093517 0.000000 14 H 2.522625 1.094006 1.754451 0.000000 15 H 3.074494 1.098550 1.760835 1.775522 0.000000 16 C 2.713305 3.082459 4.039069 2.735508 3.556998 17 H 3.014857 2.679786 3.631828 2.032287 3.084947 18 H 2.442169 3.390071 4.149462 2.991150 4.125501 19 C 4.168343 4.503973 5.514838 4.107812 4.781253 20 H 4.823975 5.038402 6.003288 4.425374 5.355697 21 H 4.459071 5.209417 6.177468 4.926971 5.557577 22 H 4.706520 4.695296 5.771051 4.400605 4.719373 23 O 3.384114 2.987387 4.008604 3.315836 2.738880 24 H 3.608354 2.636933 3.685214 2.816048 2.197720 25 H 3.788889 4.748988 5.649078 4.949483 4.986316 26 H 2.611823 4.254279 4.905908 4.553952 4.810811 27 H 3.289037 4.246563 4.961567 4.820527 4.414956 16 17 18 19 20 16 C 0.000000 17 H 1.097468 0.000000 18 H 1.098662 1.751515 0.000000 19 C 1.534101 2.143502 2.170177 0.000000 20 H 2.173793 2.403497 2.559493 1.095898 0.000000 21 H 2.197476 3.068151 2.493686 1.094675 1.764079 22 H 2.175865 2.564879 3.079000 1.094891 1.774350 23 O 2.446765 2.709572 3.385058 3.003381 3.930569 24 H 2.559279 2.405876 3.552606 3.194403 3.925856 25 H 2.720649 3.724106 3.120676 2.637556 3.694167 26 H 2.845724 3.835025 2.693630 3.480774 4.399021 27 H 3.487192 4.310651 3.839230 4.015670 5.089970 21 22 23 24 25 21 H 0.000000 22 H 1.770213 0.000000 23 O 3.533085 2.630154 0.000000 24 H 3.961027 2.781886 0.970339 0.000000 25 H 2.201646 2.748174 2.638335 3.494891 0.000000 26 H 3.125167 3.982335 3.326482 4.084459 1.776053 27 H 3.839808 4.041307 2.554539 3.480095 1.758239 26 27 26 H 0.000000 27 H 1.778083 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 -0.830127 -1.712637 -0.274407 2 6 0 -0.631067 -0.229204 0.060408 3 6 0 0.791421 0.276304 -0.375259 4 6 0 1.920728 -0.657529 0.118714 5 6 0 3.342256 -0.221396 -0.261212 6 1 0 4.064714 -0.999987 0.009627 7 1 0 3.433185 -0.049778 -1.341771 8 1 0 3.650319 0.697343 0.248692 9 1 0 1.840786 -0.755338 1.209257 10 1 0 1.760630 -1.659921 -0.292197 11 1 0 0.801925 0.260038 -1.476602 12 6 0 1.058258 1.727846 0.068016 13 1 0 2.015361 2.084170 -0.322838 14 1 0 0.294953 2.426290 -0.287499 15 1 0 1.111210 1.806732 1.162449 16 6 0 -1.741270 0.627454 -0.605288 17 1 0 -1.593408 1.675633 -0.315641 18 1 0 -1.607029 0.596649 -1.695283 19 6 0 -3.180024 0.236133 -0.244289 20 1 0 -3.882891 0.999936 -0.595821 21 1 0 -3.479112 -0.714288 -0.697676 22 1 0 -3.292903 0.141585 0.840656 23 8 0 -0.763356 -0.162439 1.493858 24 1 0 -0.739436 0.774488 1.745162 25 1 0 -1.845876 -2.028516 -0.024930 26 1 0 -0.660061 -1.900006 -1.340868 27 1 0 -0.146575 -2.337351 0.304319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7702299 0.9308135 0.8377971 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 511.6071214778 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= 2.66D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001606 -0.000045 -0.000090 Ang= -0.18 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) = -390.916087537 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 0.000007413 -0.000029318 -0.000060763 2 6 -0.000068126 -0.000109047 0.000056148 3 6 0.000027893 0.000049390 -0.000063506 4 6 0.000019055 0.000012997 -0.000002304 5 6 0.000031841 -0.000008754 0.000024501 6 1 -0.000009894 0.000007922 0.000014370 7 1 -0.000019850 -0.000001971 0.000007260 8 1 -0.000005030 -0.000010139 -0.000025130 9 1 -0.000038042 0.000000451 -0.000037486 10 1 0.000058452 0.000001125 0.000069963 11 1 -0.000007725 -0.000008785 -0.000002005 12 6 -0.000008653 0.000042987 0.000078932 13 1 -0.000045266 -0.000025158 -0.000006818 14 1 0.000026438 -0.000048386 0.000010901 15 1 0.000011489 -0.000023240 -0.000012290 16 6 -0.000018510 0.000081702 0.000001868 17 1 -0.000026625 0.000014124 -0.000055426 18 1 0.000022361 -0.000008187 0.000004490 19 6 -0.000008488 0.000023692 0.000026825 20 1 0.000017090 -0.000010004 -0.000004443 21 1 0.000015473 -0.000004351 0.000010838 22 1 0.000015217 0.000002033 -0.000019838 23 8 0.000000172 -0.000008048 -0.000102286 24 1 0.000009928 -0.000000752 0.000037536 25 1 0.000012374 0.000024150 0.000045772 26 1 0.000028130 -0.000000109 0.000016446 27 1 -0.000047117 0.000035675 -0.000013555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109047 RMS 0.000034333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090162 RMS 0.000028067 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -2.08D-06 DEPred=-1.38D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 6.9510D-01 1.6203D-01 Trust test= 1.50D+00 RLast= 5.40D-02 DXMaxT set to 4.13D-01 ITU= 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00058 0.00239 0.00261 0.00292 0.00316 Eigenvalues --- 0.00348 0.00441 0.01448 0.03169 0.03303 Eigenvalues --- 0.03346 0.04685 0.04735 0.04750 0.05039 Eigenvalues --- 0.05137 0.05252 0.05307 0.05352 0.05447 Eigenvalues --- 0.05506 0.05533 0.05544 0.05607 0.06999 Eigenvalues --- 0.07284 0.08702 0.08869 0.12409 0.12569 Eigenvalues --- 0.14707 0.15484 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16034 0.16047 Eigenvalues --- 0.16076 0.16142 0.16450 0.16741 0.17489 Eigenvalues --- 0.20176 0.22767 0.24897 0.25651 0.27513 Eigenvalues --- 0.28182 0.28653 0.28883 0.29329 0.30241 Eigenvalues --- 0.30850 0.31884 0.31987 0.32062 0.32083 Eigenvalues --- 0.32115 0.32150 0.32170 0.32213 0.32244 Eigenvalues --- 0.32263 0.32334 0.32354 0.32420 0.32722 Eigenvalues --- 0.33427 0.35222 0.35371 0.42816 0.59268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.10619909D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87263 0.31403 -0.03329 0.00366 -0.15703 Iteration 1 RMS(Cart)= 0.02017631 RMS(Int)= 0.00015976 Iteration 2 RMS(Cart)= 0.00019578 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89831 0.00000 -0.00006 -0.00010 -0.00015 2.89816 R2 2.06471 -0.00002 0.00005 -0.00010 -0.00005 2.06465 R3 2.07127 0.00000 -0.00004 -0.00002 -0.00006 2.07121 R4 2.06355 -0.00004 0.00011 -0.00025 -0.00014 2.06341 R5 2.96923 0.00008 -0.00016 0.00054 0.00038 2.96961 R6 2.93338 0.00006 -0.00007 0.00029 0.00022 2.93360 R7 2.72326 -0.00002 -0.00014 -0.00051 -0.00065 2.72261 R8 2.92229 0.00000 0.00007 -0.00002 0.00005 2.92234 R9 2.08156 -0.00001 -0.00001 -0.00017 -0.00017 2.08138 R10 2.91206 0.00006 -0.00004 0.00030 0.00025 2.91232 R11 2.90016 0.00000 -0.00005 0.00016 0.00011 2.90027 R12 2.07461 0.00001 0.00012 -0.00002 0.00011 2.07471 R13 2.06946 -0.00007 0.00013 -0.00024 -0.00011 2.06935 R14 2.07139 -0.00002 0.00003 -0.00017 -0.00014 2.07125 R15 2.07468 -0.00001 0.00002 -0.00011 -0.00010 2.07459 R16 2.06922 -0.00003 -0.00005 -0.00017 -0.00023 2.06899 R17 2.06645 -0.00004 0.00006 -0.00022 -0.00016 2.06628 R18 2.06737 -0.00004 0.00013 -0.00005 0.00008 2.06745 R19 2.07596 0.00000 -0.00022 -0.00018 -0.00039 2.07556 R20 2.07391 -0.00006 0.00001 -0.00008 -0.00007 2.07385 R21 2.07617 0.00000 -0.00017 -0.00014 -0.00031 2.07586 R22 2.89903 -0.00004 0.00011 -0.00009 0.00001 2.89905 R23 2.07095 -0.00002 0.00004 -0.00016 -0.00012 2.07083 R24 2.06864 -0.00002 -0.00002 -0.00009 -0.00012 2.06852 R25 2.06904 -0.00001 -0.00002 -0.00015 -0.00017 2.06888 R26 1.83367 0.00005 -0.00010 0.00029 0.00019 1.83387 A1 1.92884 -0.00008 0.00069 -0.00110 -0.00041 1.92843 A2 1.93650 -0.00001 0.00024 0.00018 0.00042 1.93692 A3 1.93520 0.00005 -0.00091 0.00064 -0.00027 1.93494 A4 1.89335 0.00004 -0.00013 0.00011 -0.00002 1.89333 A5 1.87081 0.00001 0.00020 0.00010 0.00030 1.87111 A6 1.89730 0.00000 -0.00010 0.00008 -0.00002 1.89728 A7 1.94781 0.00008 0.00059 0.00122 0.00181 1.94962 A8 1.92552 -0.00005 0.00018 -0.00105 -0.00087 1.92466 A9 1.82352 -0.00004 -0.00004 -0.00039 -0.00042 1.82310 A10 1.92947 -0.00005 0.00009 -0.00132 -0.00123 1.92825 A11 1.92198 0.00000 -0.00101 0.00037 -0.00064 1.92134 A12 1.91278 0.00006 0.00017 0.00125 0.00142 1.91419 A13 1.95874 0.00009 0.00008 0.00104 0.00112 1.95986 A14 1.85575 -0.00002 0.00044 0.00003 0.00047 1.85622 A15 1.96065 -0.00002 -0.00091 -0.00082 -0.00173 1.95892 A16 1.87916 -0.00002 -0.00002 -0.00002 -0.00004 1.87912 A17 1.92888 -0.00007 0.00009 -0.00067 -0.00058 1.92830 A18 1.87535 0.00003 0.00039 0.00048 0.00087 1.87622 A19 2.01057 -0.00003 0.00032 -0.00039 -0.00007 2.01050 A20 1.89434 -0.00001 -0.00030 0.00014 -0.00015 1.89419 A21 1.90300 0.00003 -0.00024 0.00022 -0.00002 1.90298 A22 1.91631 0.00003 -0.00051 0.00012 -0.00038 1.91593 A23 1.87826 -0.00003 0.00008 0.00000 0.00009 1.87835 A24 1.85515 0.00000 0.00069 -0.00008 0.00060 1.85575 A25 1.92567 0.00001 0.00003 0.00010 0.00013 1.92580 A26 1.94420 -0.00003 0.00025 -0.00024 0.00001 1.94421 A27 1.96465 0.00001 -0.00045 -0.00013 -0.00059 1.96407 A28 1.87511 0.00001 -0.00005 0.00008 0.00003 1.87514 A29 1.87076 0.00000 0.00016 0.00021 0.00038 1.87114 A30 1.87955 0.00001 0.00007 0.00001 0.00008 1.87963 A31 1.93444 -0.00001 0.00013 -0.00001 0.00012 1.93455 A32 1.96825 0.00005 0.00018 0.00035 0.00053 1.96879 A33 1.94181 -0.00002 -0.00046 -0.00078 -0.00124 1.94058 A34 1.86136 -0.00001 -0.00052 0.00013 -0.00040 1.86096 A35 1.86555 0.00000 0.00055 0.00026 0.00080 1.86635 A36 1.88760 0.00000 0.00015 0.00009 0.00024 1.88784 A37 1.89393 0.00003 0.00073 0.00054 0.00127 1.89520 A38 1.89928 -0.00002 -0.00011 -0.00095 -0.00106 1.89822 A39 2.01426 -0.00001 -0.00011 0.00005 -0.00006 2.01420 A40 1.84643 0.00000 -0.00020 -0.00008 -0.00028 1.84616 A41 1.88376 -0.00002 -0.00004 0.00035 0.00031 1.88406 A42 1.91867 0.00002 -0.00026 0.00011 -0.00016 1.91851 A43 1.92648 -0.00001 0.00005 -0.00010 -0.00005 1.92643 A44 1.96086 -0.00001 -0.00004 -0.00004 -0.00008 1.96078 A45 1.93039 -0.00001 0.00029 0.00022 0.00052 1.93091 A46 1.87238 0.00001 -0.00012 0.00020 0.00008 1.87246 A47 1.88801 0.00001 -0.00001 0.00020 0.00019 1.88820 A48 1.88312 0.00000 -0.00020 -0.00048 -0.00067 1.88245 A49 1.87558 -0.00002 -0.00003 0.00041 0.00038 1.87595 D1 -3.07647 0.00004 0.00366 0.00429 0.00795 -3.06852 D2 -0.92418 -0.00001 0.00432 0.00270 0.00702 -0.91715 D3 1.13026 0.00001 0.00458 0.00344 0.00803 1.13829 D4 -0.97548 0.00003 0.00412 0.00381 0.00793 -0.96755 D5 1.17682 -0.00002 0.00478 0.00222 0.00700 1.18382 D6 -3.05193 0.00001 0.00504 0.00297 0.00801 -3.04393 D7 1.13475 0.00005 0.00354 0.00446 0.00801 1.14276 D8 -2.99614 0.00000 0.00421 0.00288 0.00708 -2.98906 D9 -0.94170 0.00003 0.00447 0.00362 0.00809 -0.93362 D10 -0.86415 -0.00002 0.01768 0.00703 0.02470 -0.83945 D11 1.18615 0.00000 0.01797 0.00759 0.02556 1.21171 D12 -3.05029 0.00002 0.01822 0.00774 0.02596 -3.02433 D13 -3.01420 0.00002 0.01696 0.00846 0.02542 -2.98878 D14 -0.96389 0.00004 0.01725 0.00903 0.02627 -0.93762 D15 1.08285 0.00006 0.01750 0.00918 0.02668 1.10952 D16 1.15277 -0.00002 0.01736 0.00751 0.02487 1.17764 D17 -3.08011 0.00000 0.01765 0.00807 0.02573 -3.05438 D18 -1.03337 0.00002 0.01790 0.00823 0.02613 -1.00724 D19 3.10402 -0.00003 0.00777 0.00399 0.01176 3.11578 D20 -1.17783 -0.00002 0.00786 0.00368 0.01154 -1.16629 D21 0.98811 -0.00001 0.00734 0.00309 0.01044 0.99854 D22 -1.01624 0.00000 0.00871 0.00389 0.01260 -1.00364 D23 0.98510 0.00001 0.00881 0.00358 0.01239 0.99748 D24 -3.13215 0.00002 0.00829 0.00299 0.01128 -3.12087 D25 1.10542 0.00001 0.00762 0.00433 0.01194 1.11736 D26 3.10675 0.00001 0.00771 0.00402 0.01173 3.11848 D27 -1.01050 0.00003 0.00719 0.00343 0.01063 -0.99987 D28 -3.03748 0.00003 0.00554 -0.00012 0.00542 -3.03206 D29 1.15183 -0.00004 0.00538 -0.00153 0.00384 1.15567 D30 -0.97433 -0.00002 0.00581 -0.00095 0.00486 -0.96947 D31 -3.13428 0.00001 0.00981 0.00139 0.01121 -3.12308 D32 -0.97806 0.00003 0.00914 0.00139 0.01053 -0.96753 D33 1.03578 0.00004 0.00967 0.00149 0.01116 1.04693 D34 1.11259 -0.00001 0.00925 0.00078 0.01002 1.12262 D35 -3.01437 0.00001 0.00857 0.00078 0.00935 -3.00502 D36 -1.00053 0.00002 0.00910 0.00087 0.00997 -0.99056 D37 -0.93083 0.00000 0.00874 0.00058 0.00932 -0.92151 D38 1.22540 0.00002 0.00806 0.00058 0.00864 1.23404 D39 -3.04395 0.00003 0.00859 0.00068 0.00927 -3.03469 D40 -3.05380 0.00001 0.01064 0.00526 0.01589 -3.03791 D41 -0.96837 0.00002 0.01018 0.00565 0.01583 -0.95255 D42 1.15614 0.00004 0.01016 0.00545 0.01561 1.17176 D43 1.02700 -0.00004 0.01116 0.00503 0.01618 1.04318 D44 3.11242 -0.00003 0.01070 0.00542 0.01612 3.12854 D45 -1.04625 -0.00001 0.01069 0.00522 0.01590 -1.03034 D46 -1.01877 0.00000 0.01090 0.00513 0.01604 -1.00274 D47 1.06665 0.00001 0.01045 0.00553 0.01597 1.08262 D48 -3.09202 0.00002 0.01043 0.00532 0.01576 -3.07626 D49 -3.01111 0.00000 0.00075 -0.00017 0.00058 -3.01054 D50 -0.93009 0.00000 0.00087 -0.00017 0.00071 -0.92938 D51 1.18316 0.00000 0.00082 -0.00042 0.00040 1.18356 D52 1.12751 0.00000 0.00131 -0.00018 0.00114 1.12865 D53 -3.07465 0.00000 0.00144 -0.00017 0.00127 -3.07338 D54 -0.96140 0.00000 0.00138 -0.00043 0.00096 -0.96044 D55 -0.88459 0.00001 0.00072 -0.00014 0.00057 -0.88402 D56 1.19643 0.00001 0.00084 -0.00014 0.00070 1.19713 D57 -2.97351 0.00000 0.00079 -0.00039 0.00040 -2.97311 D58 2.95156 0.00001 0.00067 0.00254 0.00321 2.95477 D59 -1.24262 0.00001 0.00053 0.00270 0.00323 -1.23939 D60 0.86276 0.00000 0.00046 0.00222 0.00268 0.86544 D61 0.83015 -0.00001 -0.00017 0.00155 0.00138 0.83153 D62 2.91916 0.00000 -0.00031 0.00170 0.00140 2.92055 D63 -1.25865 -0.00001 -0.00038 0.00122 0.00085 -1.25780 D64 -1.17588 0.00000 0.00023 0.00139 0.00162 -1.17426 D65 0.91313 0.00000 0.00009 0.00155 0.00164 0.91477 D66 3.01851 -0.00001 0.00002 0.00107 0.00109 3.01960 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.072771 0.001800 NO RMS Displacement 0.020177 0.001200 NO Predicted change in Energy=-2.974252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013119 -0.100378 0.021764 2 6 0 0.001568 0.026557 1.550099 3 6 0 1.456688 0.037784 2.143350 4 6 0 2.332194 -1.101402 1.571320 5 6 0 3.761721 -1.168060 2.125832 6 1 0 4.349501 -1.911769 1.575603 7 1 0 4.275521 -0.203071 2.025711 8 1 0 3.788866 -1.451408 3.183046 9 1 0 1.820548 -2.056684 1.747448 10 1 0 2.403177 -0.985975 0.484685 11 1 0 1.909451 0.993711 1.836204 12 6 0 1.458756 -0.002141 3.683962 13 1 0 2.473571 0.112103 4.074719 14 1 0 0.859839 0.797609 4.129651 15 1 0 1.078708 -0.962877 4.056660 16 6 0 -0.769309 1.304293 1.977954 17 1 0 -0.783437 1.353684 3.074183 18 1 0 -0.203697 2.185732 1.646529 19 6 0 -2.218098 1.395957 1.481870 20 1 0 -2.740291 2.220955 1.979413 21 1 0 -2.278224 1.576047 0.403849 22 1 0 -2.759276 0.469151 1.698091 23 8 0 -0.708273 -1.142623 2.002745 24 1 0 -0.829435 -1.057057 2.961782 25 1 0 -1.002393 -0.031818 -0.375399 26 1 0 0.618336 0.692081 -0.433226 27 1 0 0.415306 -1.068044 -0.285055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533641 0.000000 3 C 2.569845 1.571448 0.000000 4 C 2.963322 2.589316 1.546438 0.000000 5 C 4.429341 3.987146 2.601450 1.534756 0.000000 6 H 4.949723 4.760491 3.534325 2.173992 1.096056 7 H 4.711095 4.306461 2.831548 2.188604 1.097824 8 H 5.106393 4.381156 2.955962 2.200468 1.094862 9 H 3.173628 2.772639 2.162389 1.097891 2.168174 10 H 2.590551 2.815680 2.166816 1.095052 2.138261 11 H 2.843465 2.158068 1.101421 2.153688 2.861476 12 C 3.938428 2.584104 1.541131 2.536637 3.015093 13 H 4.746094 3.534377 2.183978 2.785604 2.663890 14 H 4.289295 2.825816 2.208836 3.509862 4.037334 15 H 4.261427 2.902078 2.192019 2.786993 3.311911 16 C 2.532188 1.552392 2.566411 3.946142 5.163781 17 H 3.473624 2.168025 2.759747 4.241839 5.283656 18 H 2.813036 2.171052 2.759963 4.152306 5.215573 19 C 3.057656 2.608990 3.973191 5.191335 6.538127 20 H 4.099055 3.538006 4.733683 6.077393 7.333692 21 H 2.864724 2.985341 4.397918 5.457808 6.853925 22 H 3.289469 2.800009 4.261301 5.329706 6.736974 23 O 2.351800 1.440745 2.469856 3.071199 4.471761 24 H 3.204502 1.964086 2.663619 3.454164 4.667960 25 H 1.092567 2.172300 3.520798 4.006643 5.499453 26 H 1.096037 2.181033 2.787415 3.189372 4.459795 27 H 1.091910 2.176493 2.864346 2.668651 4.125636 6 7 8 9 10 6 H 0.000000 7 H 1.768536 0.000000 8 H 1.763551 1.770481 0.000000 9 H 2.538923 3.088721 2.510294 0.000000 10 H 2.415652 2.548209 3.068862 1.755119 0.000000 11 H 3.803100 2.658286 3.365233 3.052980 2.447351 12 C 4.055645 3.274803 2.789392 2.846424 3.477821 13 H 3.723003 2.746779 2.229272 3.247501 3.754874 14 H 5.103100 4.134587 3.812262 3.839902 4.341526 15 H 4.213564 3.862858 2.889087 2.660677 3.809693 16 C 6.058643 5.265428 5.461053 4.249313 4.188060 17 H 6.265459 5.395909 5.365291 4.491278 4.725888 18 H 6.125860 5.090536 5.615179 4.701685 4.266779 19 C 7.354128 6.709675 6.861859 5.319955 5.293785 20 H 8.216302 7.422915 7.587153 6.257257 6.242907 21 H 7.580541 6.981924 7.327960 5.639319 5.337228 22 H 7.497899 7.074431 6.983681 5.230398 5.499151 23 O 5.133723 5.071635 4.659691 2.701040 3.465569 24 H 5.428941 5.259857 4.640385 3.081602 4.073186 25 H 5.998615 5.800950 6.134650 4.071309 3.639789 26 H 4.973632 4.496962 5.265380 3.708957 2.616121 27 H 4.433036 4.581383 4.853411 2.661425 2.133276 11 12 13 14 15 11 H 0.000000 12 C 2.146871 0.000000 13 H 2.471115 1.093431 0.000000 14 H 2.529829 1.094048 1.754157 0.000000 15 H 3.073888 1.098341 1.761122 1.775540 0.000000 16 C 2.700427 3.095402 4.041536 2.746025 3.588349 17 H 2.985601 2.690264 3.626388 2.030662 3.130383 18 H 2.433575 3.420771 4.166990 3.037086 4.167377 19 C 4.162213 4.508120 5.512069 4.103957 4.802350 20 H 4.811106 5.047737 6.001827 4.428361 5.388552 21 H 4.464009 5.216785 6.180451 4.933053 5.572984 22 H 4.700132 4.685894 5.758344 4.372455 4.726909 23 O 3.382918 2.970389 3.998943 3.278294 2.728401 24 H 3.601953 2.621109 3.676331 2.767192 2.201962 25 H 3.797595 4.747267 5.648591 4.944829 4.984074 26 H 2.628359 4.259048 4.909159 4.570482 4.807276 27 H 3.314067 4.240051 4.963550 4.813304 4.393364 16 17 18 19 20 16 C 0.000000 17 H 1.097433 0.000000 18 H 1.098496 1.751171 0.000000 19 C 1.534109 2.143712 2.169947 0.000000 20 H 2.173716 2.404155 2.558586 1.095836 0.000000 21 H 2.197380 3.068309 2.493918 1.094613 1.764034 22 H 2.176178 2.565145 3.079008 1.094803 1.774351 23 O 2.447803 2.717569 3.385179 2.999212 3.929797 24 H 2.558810 2.413798 3.554872 3.183677 3.919411 25 H 2.716209 3.723866 3.105420 2.639305 3.693294 26 H 2.848535 3.834659 2.689259 3.494052 4.408930 27 H 3.486044 4.311175 3.834219 4.015985 5.089511 21 22 23 24 25 21 H 0.000000 22 H 1.769658 0.000000 23 O 3.523121 2.626261 0.000000 24 H 3.946549 2.765956 0.970440 0.000000 25 H 2.195496 2.763506 2.641205 3.495398 0.000000 26 H 3.141998 4.000059 3.325656 4.084312 1.775989 27 H 3.836783 4.046455 2.549905 3.477276 1.758350 26 27 26 H 0.000000 27 H 1.777981 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 -0.826621 -1.717203 -0.244953 2 6 0 -0.631691 -0.227454 0.062788 3 6 0 0.790864 0.275424 -0.376413 4 6 0 1.920297 -0.663175 0.108235 5 6 0 3.342110 -0.220403 -0.263081 6 1 0 4.065013 -1.001511 -0.001129 7 1 0 3.434954 -0.034351 -1.341034 8 1 0 3.647390 0.691926 0.259589 9 1 0 1.838372 -0.774190 1.197423 10 1 0 1.762344 -1.660453 -0.315588 11 1 0 0.797113 0.264955 -1.477767 12 6 0 1.062462 1.723774 0.074809 13 1 0 2.011095 2.086142 -0.330625 14 1 0 0.291207 2.423846 -0.259865 15 1 0 1.135241 1.791736 1.168627 16 6 0 -1.741087 0.613425 -0.624294 17 1 0 -1.591075 1.669138 -0.364823 18 1 0 -1.608049 0.551612 -1.712951 19 6 0 -3.180144 0.234758 -0.251175 20 1 0 -3.882181 0.988606 -0.624961 21 1 0 -3.480487 -0.728327 -0.675956 22 1 0 -3.293017 0.171998 0.835983 23 8 0 -0.769105 -0.134865 1.493973 24 1 0 -0.753000 0.806769 1.728111 25 1 0 -1.845096 -2.028155 -0.000571 26 1 0 -0.644690 -1.925885 -1.305447 27 1 0 -0.149429 -2.329813 0.353701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7720918 0.9303188 0.8379148 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 511.6300529587 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004505 0.000256 0.000019 Ang= 0.52 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) = -390.916086657 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.000052037 0.000042481 -0.000006649 2 6 0.000063874 0.000006992 0.000074184 3 6 -0.000026594 -0.000026877 -0.000046219 4 6 -0.000001090 0.000062474 0.000049780 5 6 -0.000053759 0.000015624 -0.000006601 6 1 0.000007448 -0.000030109 -0.000002691 7 1 -0.000001832 0.000025538 -0.000006370 8 1 0.000017198 -0.000015695 0.000049461 9 1 -0.000020001 -0.000031864 -0.000000632 10 1 -0.000027542 -0.000001091 -0.000062479 11 1 0.000022780 0.000021628 -0.000005162 12 6 -0.000036081 -0.000022173 -0.000026955 13 1 0.000022369 -0.000012747 0.000014051 14 1 -0.000049204 0.000030337 0.000021633 15 1 0.000008453 -0.000028399 -0.000006686 16 6 -0.000024380 0.000029152 -0.000034923 17 1 0.000016544 0.000001051 0.000020294 18 1 0.000040603 0.000049870 -0.000036841 19 6 0.000016399 0.000032750 0.000059815 20 1 -0.000010407 0.000014853 0.000007582 21 1 -0.000003077 0.000032249 -0.000016570 22 1 -0.000001093 -0.000034466 0.000005559 23 8 -0.000118583 -0.000121117 0.000028016 24 1 0.000036128 -0.000034466 -0.000061934 25 1 0.000005327 -0.000005420 -0.000007558 26 1 0.000011926 0.000038658 -0.000016162 27 1 0.000052556 -0.000039233 0.000014059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121117 RMS 0.000036213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156887 RMS 0.000034567 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= 8.80D-07 DEPred=-2.97D-06 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.05D-01 DXMaxT set to 2.07D-01 ITU= -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00031 0.00236 0.00255 0.00292 0.00324 Eigenvalues --- 0.00359 0.00481 0.01429 0.03182 0.03354 Eigenvalues --- 0.03388 0.04638 0.04712 0.04745 0.05012 Eigenvalues --- 0.05143 0.05274 0.05317 0.05363 0.05461 Eigenvalues --- 0.05501 0.05539 0.05550 0.05565 0.07092 Eigenvalues --- 0.07246 0.08691 0.08911 0.12409 0.12575 Eigenvalues --- 0.15306 0.15503 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16030 0.16053 Eigenvalues --- 0.16096 0.16168 0.16501 0.16759 0.17656 Eigenvalues --- 0.20282 0.24137 0.24913 0.25891 0.27713 Eigenvalues --- 0.28464 0.28716 0.28900 0.30049 0.30223 Eigenvalues --- 0.30874 0.31885 0.32017 0.32061 0.32087 Eigenvalues --- 0.32113 0.32156 0.32192 0.32216 0.32252 Eigenvalues --- 0.32265 0.32332 0.32390 0.32616 0.33022 Eigenvalues --- 0.33564 0.35270 0.36031 0.43215 0.59586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.32933360D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83616 0.62861 -0.24450 -0.34703 0.12676 Iteration 1 RMS(Cart)= 0.00595422 RMS(Int)= 0.00001803 Iteration 2 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 0.00001 -0.00002 -0.00005 -0.00007 2.89809 R2 2.06465 0.00000 -0.00005 0.00015 0.00009 2.06474 R3 2.07121 0.00003 0.00004 0.00003 0.00007 2.07128 R4 2.06341 0.00005 0.00001 0.00010 0.00011 2.06352 R5 2.96961 -0.00012 -0.00006 0.00002 -0.00005 2.96956 R6 2.93360 0.00008 0.00022 0.00003 0.00024 2.93384 R7 2.72261 0.00016 -0.00023 0.00007 -0.00017 2.72245 R8 2.92234 -0.00007 -0.00012 -0.00018 -0.00029 2.92205 R9 2.08138 0.00003 0.00000 0.00006 0.00005 2.08144 R10 2.91232 -0.00001 -0.00003 0.00014 0.00011 2.91243 R11 2.90027 -0.00002 0.00006 -0.00006 0.00000 2.90027 R12 2.07471 0.00004 0.00003 0.00012 0.00014 2.07486 R13 2.06935 0.00006 0.00004 0.00008 0.00011 2.06946 R14 2.07125 0.00003 -0.00001 0.00006 0.00005 2.07129 R15 2.07459 0.00003 0.00000 0.00005 0.00005 2.07463 R16 2.06899 0.00005 0.00001 0.00009 0.00010 2.06909 R17 2.06628 0.00003 0.00001 0.00006 0.00007 2.06636 R18 2.06745 0.00006 0.00011 0.00005 0.00016 2.06761 R19 2.07556 0.00001 -0.00006 -0.00001 -0.00007 2.07549 R20 2.07385 0.00002 0.00008 -0.00007 0.00001 2.07386 R21 2.07586 0.00007 -0.00001 0.00010 0.00010 2.07595 R22 2.89905 -0.00001 0.00006 -0.00012 -0.00006 2.89898 R23 2.07083 0.00002 0.00000 0.00004 0.00004 2.07087 R24 2.06852 0.00002 -0.00004 0.00012 0.00008 2.06860 R25 2.06888 0.00004 -0.00001 0.00008 0.00007 2.06895 R26 1.83387 -0.00006 -0.00001 -0.00009 -0.00010 1.83377 A1 1.92843 0.00002 0.00006 -0.00022 -0.00017 1.92827 A2 1.93692 0.00001 0.00009 0.00011 0.00019 1.93712 A3 1.93494 -0.00006 0.00002 -0.00013 -0.00011 1.93483 A4 1.89333 -0.00001 0.00002 -0.00001 0.00001 1.89334 A5 1.87111 0.00002 -0.00011 0.00015 0.00004 1.87116 A6 1.89728 0.00001 -0.00008 0.00011 0.00003 1.89731 A7 1.94962 -0.00005 0.00006 0.00018 0.00024 1.94986 A8 1.92466 0.00009 0.00026 -0.00078 -0.00051 1.92414 A9 1.82310 -0.00004 0.00001 -0.00016 -0.00015 1.82295 A10 1.92825 -0.00008 -0.00063 -0.00006 -0.00068 1.92756 A11 1.92134 0.00004 -0.00007 0.00020 0.00013 1.92147 A12 1.91419 0.00004 0.00042 0.00063 0.00105 1.91524 A13 1.95986 -0.00001 0.00023 0.00023 0.00046 1.96032 A14 1.85622 0.00000 0.00017 0.00004 0.00021 1.85643 A15 1.95892 -0.00002 -0.00041 0.00002 -0.00039 1.95852 A16 1.87912 0.00000 -0.00001 -0.00001 -0.00002 1.87910 A17 1.92830 0.00002 -0.00008 -0.00054 -0.00062 1.92767 A18 1.87622 0.00000 0.00013 0.00030 0.00043 1.87666 A19 2.01050 -0.00004 -0.00018 -0.00023 -0.00041 2.01009 A20 1.89419 0.00000 0.00003 -0.00003 0.00000 1.89419 A21 1.90298 0.00001 0.00000 0.00022 0.00022 1.90320 A22 1.91593 0.00002 -0.00011 0.00004 -0.00007 1.91586 A23 1.87835 0.00002 0.00019 0.00002 0.00022 1.87856 A24 1.85575 -0.00001 0.00009 -0.00001 0.00008 1.85583 A25 1.92580 0.00000 0.00002 0.00005 0.00007 1.92586 A26 1.94421 -0.00003 0.00001 -0.00025 -0.00024 1.94398 A27 1.96407 0.00004 -0.00010 0.00015 0.00004 1.96411 A28 1.87514 0.00001 0.00000 0.00007 0.00007 1.87521 A29 1.87114 -0.00001 0.00008 -0.00004 0.00004 1.87117 A30 1.87963 0.00000 0.00001 0.00002 0.00003 1.87966 A31 1.93455 0.00000 0.00004 -0.00001 0.00002 1.93458 A32 1.96879 0.00000 0.00000 0.00031 0.00031 1.96910 A33 1.94058 -0.00001 -0.00027 -0.00022 -0.00049 1.94008 A34 1.86096 0.00001 -0.00007 -0.00007 -0.00014 1.86082 A35 1.86635 0.00000 0.00027 -0.00012 0.00015 1.86650 A36 1.88784 0.00001 0.00005 0.00010 0.00016 1.88800 A37 1.89520 -0.00004 -0.00008 0.00044 0.00036 1.89556 A38 1.89822 -0.00004 -0.00012 -0.00038 -0.00050 1.89771 A39 2.01420 0.00011 0.00045 -0.00026 0.00020 2.01439 A40 1.84616 0.00002 -0.00011 0.00014 0.00002 1.84618 A41 1.88406 -0.00004 -0.00015 0.00005 -0.00010 1.88396 A42 1.91851 -0.00001 -0.00004 0.00007 0.00003 1.91854 A43 1.92643 0.00000 -0.00009 0.00010 0.00000 1.92644 A44 1.96078 0.00001 0.00007 -0.00001 0.00007 1.96085 A45 1.93091 -0.00003 0.00023 -0.00013 0.00010 1.93100 A46 1.87246 -0.00001 -0.00010 0.00007 -0.00003 1.87243 A47 1.88820 0.00001 -0.00001 0.00005 0.00004 1.88824 A48 1.88245 0.00001 -0.00010 -0.00008 -0.00018 1.88226 A49 1.87595 0.00001 0.00023 0.00005 0.00028 1.87624 D1 -3.06852 0.00001 -0.00169 0.00122 -0.00048 -3.06900 D2 -0.91715 -0.00006 -0.00227 0.00071 -0.00156 -0.91871 D3 1.13829 0.00000 -0.00164 0.00098 -0.00066 1.13762 D4 -0.96755 0.00002 -0.00158 0.00113 -0.00045 -0.96800 D5 1.18382 -0.00005 -0.00215 0.00062 -0.00153 1.18229 D6 -3.04393 0.00002 -0.00153 0.00089 -0.00064 -3.04456 D7 1.14276 0.00001 -0.00161 0.00126 -0.00036 1.14240 D8 -2.98906 -0.00006 -0.00218 0.00075 -0.00144 -2.99049 D9 -0.93362 0.00000 -0.00156 0.00102 -0.00054 -0.93416 D10 -0.83945 0.00002 0.00199 0.00335 0.00534 -0.83411 D11 1.21171 0.00002 0.00221 0.00348 0.00568 1.21740 D12 -3.02433 0.00001 0.00225 0.00387 0.00612 -3.01821 D13 -2.98878 0.00000 0.00206 0.00427 0.00632 -2.98246 D14 -0.93762 -0.00001 0.00227 0.00440 0.00667 -0.93095 D15 1.10952 -0.00001 0.00231 0.00479 0.00710 1.11663 D16 1.17764 -0.00003 0.00199 0.00339 0.00537 1.18301 D17 -3.05438 -0.00003 0.00221 0.00352 0.00572 -3.04866 D18 -1.00724 -0.00003 0.00225 0.00391 0.00616 -1.00108 D19 3.11578 0.00005 0.00372 0.00493 0.00864 3.12442 D20 -1.16629 0.00003 0.00348 0.00512 0.00860 -1.15769 D21 0.99854 0.00006 0.00367 0.00471 0.00837 1.00692 D22 -1.00364 0.00000 0.00354 0.00457 0.00811 -0.99552 D23 0.99748 -0.00002 0.00331 0.00476 0.00807 1.00555 D24 -3.12087 0.00001 0.00349 0.00435 0.00784 -3.11303 D25 1.11736 0.00003 0.00332 0.00519 0.00852 1.12588 D26 3.11848 0.00001 0.00309 0.00539 0.00847 3.12695 D27 -0.99987 0.00004 0.00327 0.00498 0.00825 -0.99163 D28 -3.03206 -0.00008 0.00038 -0.00094 -0.00056 -3.03262 D29 1.15567 -0.00002 0.00035 -0.00116 -0.00082 1.15485 D30 -0.96947 0.00002 0.00090 -0.00163 -0.00073 -0.97020 D31 -3.12308 -0.00001 -0.00001 -0.00058 -0.00059 -3.12367 D32 -0.96753 0.00000 -0.00026 -0.00071 -0.00097 -0.96850 D33 1.04693 -0.00001 -0.00014 -0.00062 -0.00076 1.04617 D34 1.12262 0.00000 -0.00034 -0.00075 -0.00109 1.12153 D35 -3.00502 0.00000 -0.00059 -0.00088 -0.00147 -3.00649 D36 -0.99056 -0.00001 -0.00047 -0.00079 -0.00125 -0.99181 D37 -0.92151 -0.00002 -0.00045 -0.00080 -0.00125 -0.92276 D38 1.23404 -0.00002 -0.00070 -0.00093 -0.00163 1.23241 D39 -3.03469 -0.00003 -0.00057 -0.00084 -0.00142 -3.03610 D40 -3.03791 0.00000 0.00232 0.00290 0.00522 -3.03269 D41 -0.95255 0.00000 0.00226 0.00301 0.00527 -0.94727 D42 1.17176 0.00001 0.00213 0.00321 0.00534 1.17709 D43 1.04318 0.00001 0.00240 0.00300 0.00540 1.04858 D44 3.12854 0.00002 0.00234 0.00312 0.00545 3.13399 D45 -1.03034 0.00002 0.00221 0.00331 0.00551 -1.02483 D46 -1.00274 -0.00001 0.00238 0.00314 0.00552 -0.99722 D47 1.08262 0.00000 0.00232 0.00325 0.00557 1.08819 D48 -3.07626 0.00000 0.00219 0.00344 0.00563 -3.07063 D49 -3.01054 0.00000 -0.00038 -0.00125 -0.00163 -3.01216 D50 -0.92938 -0.00001 -0.00036 -0.00128 -0.00165 -0.93103 D51 1.18356 -0.00001 -0.00042 -0.00133 -0.00175 1.18181 D52 1.12865 0.00000 -0.00021 -0.00107 -0.00128 1.12737 D53 -3.07338 0.00000 -0.00019 -0.00111 -0.00130 -3.07468 D54 -0.96044 0.00000 -0.00025 -0.00115 -0.00140 -0.96184 D55 -0.88402 -0.00001 -0.00036 -0.00110 -0.00145 -0.88548 D56 1.19713 -0.00001 -0.00034 -0.00113 -0.00148 1.19566 D57 -2.97311 -0.00001 -0.00040 -0.00118 -0.00157 -2.97469 D58 2.95477 -0.00002 -0.00029 0.00100 0.00071 2.95547 D59 -1.23939 -0.00002 -0.00043 0.00114 0.00071 -1.23868 D60 0.86544 -0.00001 -0.00036 0.00095 0.00059 0.86603 D61 0.83153 -0.00001 -0.00038 0.00057 0.00019 0.83172 D62 2.92055 -0.00001 -0.00052 0.00072 0.00020 2.92075 D63 -1.25780 0.00000 -0.00045 0.00052 0.00008 -1.25772 D64 -1.17426 0.00000 -0.00014 0.00035 0.00021 -1.17406 D65 0.91477 0.00000 -0.00028 0.00049 0.00021 0.91498 D66 3.01960 0.00001 -0.00021 0.00030 0.00009 3.01968 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.026405 0.001800 NO RMS Displacement 0.005957 0.001200 NO Predicted change in Energy=-1.441234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014093 -0.102968 0.021423 2 6 0 0.001471 0.026963 1.549459 3 6 0 1.455952 0.037193 2.144227 4 6 0 2.333109 -1.099481 1.570157 5 6 0 3.762110 -1.165474 2.126105 6 1 0 4.351132 -1.908234 1.575875 7 1 0 4.275046 -0.199869 2.027227 8 1 0 3.788421 -1.449610 3.183181 9 1 0 1.822508 -2.055862 1.743801 10 1 0 2.404909 -0.981536 0.483786 11 1 0 1.908594 0.994399 1.840807 12 6 0 1.455874 -0.008456 3.684740 13 1 0 2.469399 0.110456 4.077551 14 1 0 0.851439 0.785917 4.132800 15 1 0 1.081109 -0.973024 4.052745 16 6 0 -0.766701 1.307789 1.973391 17 1 0 -0.774515 1.364821 3.069320 18 1 0 -0.202481 2.186591 1.632556 19 6 0 -2.218277 1.396882 1.485151 20 1 0 -2.737043 2.225776 1.979839 21 1 0 -2.284669 1.569315 0.406201 22 1 0 -2.758838 0.471972 1.711001 23 8 0 -0.710708 -1.140124 2.003551 24 1 0 -0.832282 -1.053098 2.962353 25 1 0 -1.001145 -0.034117 -0.376523 26 1 0 0.620482 0.687909 -0.434845 27 1 0 0.415447 -1.071773 -0.283087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533603 0.000000 3 C 2.570000 1.571422 0.000000 4 C 2.961326 2.589563 1.546282 0.000000 5 C 4.427894 3.987083 2.600981 1.534757 0.000000 6 H 4.948254 4.760802 3.534088 2.174059 1.096081 7 H 4.710453 4.306176 2.831462 2.188455 1.097849 8 H 5.104480 4.380674 2.954729 2.200539 1.094913 9 H 3.170291 2.773464 2.162309 1.097966 2.168180 10 H 2.588758 2.815891 2.166885 1.095111 2.138466 11 H 2.846667 2.158225 1.101450 2.153554 2.860414 12 C 3.937964 2.583789 1.541189 2.536008 3.014425 13 H 4.746184 3.533962 2.184075 2.787391 2.665941 14 H 4.288903 2.823491 2.209173 3.509588 4.038162 15 H 4.259939 2.903796 2.191686 2.783296 3.307075 16 C 2.531808 1.552521 2.565888 3.945423 5.162410 17 H 3.473613 2.168409 2.755608 4.240000 5.279490 18 H 2.807977 2.170828 2.762629 4.151069 5.215161 19 C 3.061948 2.609232 3.972793 5.191740 6.537699 20 H 4.102096 3.538285 4.732665 6.077138 7.332186 21 H 2.868604 2.985352 4.400042 5.459041 6.855704 22 H 3.297632 2.800613 4.259245 5.330780 6.736193 23 O 2.351566 1.440657 2.469875 3.074785 4.474569 24 H 3.204398 1.964165 2.663471 3.458332 4.671229 25 H 1.092615 2.172183 3.520879 4.005223 5.498337 26 H 1.096073 2.181167 2.788020 3.185575 4.456829 27 H 1.091968 2.176425 2.864317 2.666966 4.124699 6 7 8 9 10 6 H 0.000000 7 H 1.768621 0.000000 8 H 1.763636 1.770561 0.000000 9 H 2.538490 3.088686 2.510810 0.000000 10 H 2.416446 2.547670 3.069190 1.755279 0.000000 11 H 3.802823 2.657277 3.362870 3.053017 2.447887 12 C 4.054502 3.275930 2.787340 2.844914 3.477593 13 H 3.724837 2.749635 2.230140 3.249276 3.756561 14 H 5.103348 4.138392 3.811196 3.837446 4.341941 15 H 4.207440 3.860275 2.883194 2.655829 3.806571 16 C 6.057477 5.262617 5.460400 4.250983 4.185575 17 H 6.262230 5.388161 5.362310 4.494730 4.722194 18 H 6.124230 5.089126 5.617267 4.702272 4.260890 19 C 7.354533 6.708703 6.860484 5.321304 5.294662 20 H 8.215561 7.419931 7.585392 6.259204 6.242171 21 H 7.582568 6.984811 7.328570 5.639147 5.339008 22 H 7.499020 7.072968 6.980429 5.232566 5.503001 23 O 5.137619 5.073695 4.661488 2.706147 3.470145 24 H 5.433356 5.261868 4.642939 3.088416 4.077723 25 H 5.997586 5.800317 6.133111 4.068936 3.638535 26 H 4.969980 4.495085 5.262598 3.704003 2.610577 27 H 4.432271 4.581951 4.851260 2.656412 2.134057 11 12 13 14 15 11 H 0.000000 12 C 2.147268 0.000000 13 H 2.469591 1.093469 0.000000 14 H 2.532641 1.094133 1.754164 0.000000 15 H 3.073785 1.098302 1.761219 1.775678 0.000000 16 C 2.696849 3.098556 4.041465 2.748413 3.597252 17 H 2.974143 2.690588 3.621179 2.027276 3.142609 18 H 2.433378 3.432176 4.174599 3.053499 4.181876 19 C 4.161676 4.506944 5.509059 4.099570 4.805720 20 H 4.808072 5.047675 5.998500 4.425566 5.395141 21 H 4.469013 5.218221 6.181281 4.933196 5.575772 22 H 4.698372 4.678701 5.750279 4.358643 4.724084 23 O 3.382812 2.966673 3.997313 3.268584 2.727220 24 H 3.600349 2.617017 3.674047 2.754421 2.203731 25 H 3.800129 4.746731 5.648394 4.943533 4.983547 26 H 2.632824 4.260726 4.910567 4.574530 4.807218 27 H 3.318054 4.237544 4.963018 4.810526 4.387744 16 17 18 19 20 16 C 0.000000 17 H 1.097440 0.000000 18 H 1.098548 1.751234 0.000000 19 C 1.534076 2.143611 2.169977 0.000000 20 H 2.173704 2.404106 2.558544 1.095856 0.000000 21 H 2.197432 3.068319 2.494089 1.094657 1.764063 22 H 2.176246 2.565101 3.079128 1.094839 1.774423 23 O 2.448739 2.722993 3.385701 2.996315 3.928852 24 H 2.560495 2.420974 3.558173 3.178916 3.917201 25 H 2.716205 3.725886 3.099324 2.644806 3.697689 26 H 2.847477 3.831892 2.682809 3.499654 4.412336 27 H 3.485898 4.311802 3.829943 4.019630 5.092432 21 22 23 24 25 21 H 0.000000 22 H 1.769605 0.000000 23 O 3.517093 2.622837 0.000000 24 H 3.939593 2.757415 0.970389 0.000000 25 H 2.197973 2.775494 2.640523 3.494987 0.000000 26 H 3.150259 4.008876 3.325590 4.084432 1.776062 27 H 3.839413 4.054087 2.549826 3.477076 1.758463 26 27 26 H 0.000000 27 H 1.778075 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 -0.824068 -1.719304 -0.238635 2 6 0 -0.631735 -0.228008 0.062996 3 6 0 0.790731 0.275310 -0.375899 4 6 0 1.920652 -0.662926 0.107819 5 6 0 3.341861 -0.219101 -0.264556 6 1 0 4.065762 -0.999077 -0.001882 7 1 0 3.433890 -0.034402 -1.342837 8 1 0 3.646356 0.694326 0.256757 9 1 0 1.839660 -0.773893 1.197156 10 1 0 1.762865 -1.660342 -0.315892 11 1 0 0.797066 0.265934 -1.477291 12 6 0 1.062038 1.723117 0.077433 13 1 0 2.008006 2.088178 -0.331896 14 1 0 0.287952 2.422910 -0.251514 15 1 0 1.140223 1.788046 1.171024 16 6 0 -1.740675 0.607885 -0.631161 17 1 0 -1.588121 1.666129 -0.383733 18 1 0 -1.609407 0.533604 -1.719305 19 6 0 -3.179930 0.236526 -0.251653 20 1 0 -3.880965 0.987551 -0.632981 21 1 0 -3.482989 -0.730736 -0.664974 22 1 0 -3.291391 0.186248 0.836336 23 8 0 -0.771924 -0.129628 1.493437 24 1 0 -0.757066 0.812864 1.723967 25 1 0 -1.842450 -2.030587 0.005926 26 1 0 -0.640574 -1.932433 -1.298013 27 1 0 -0.146677 -2.328291 0.363587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7717349 0.9303031 0.8380451 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 511.6349572628 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001209 0.000109 -0.000139 Ang= 0.14 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) = -390.916087079 A.U. after 9 cycles NFock= 9 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 0.000020179 0.000016389 -0.000036215 2 6 0.000095754 0.000119960 0.000002335 3 6 -0.000050094 -0.000039776 -0.000000744 4 6 0.000028896 0.000013103 0.000032081 5 6 -0.000031092 0.000000687 -0.000014790 6 1 0.000004644 -0.000013264 0.000003144 7 1 -0.000000334 0.000007091 0.000003816 8 1 0.000010990 -0.000010677 0.000008895 9 1 -0.000008531 -0.000010038 -0.000010702 10 1 -0.000004052 -0.000008903 -0.000016466 11 1 -0.000003628 0.000011786 0.000008075 12 6 -0.000012787 0.000004067 -0.000016583 13 1 0.000000467 -0.000012782 0.000008422 14 1 -0.000026344 -0.000003230 0.000015101 15 1 -0.000000046 -0.000015778 0.000003141 16 6 -0.000027574 -0.000005156 0.000017426 17 1 0.000010798 0.000016522 -0.000001520 18 1 0.000024562 0.000006305 -0.000014621 19 6 -0.000000638 0.000003748 0.000014968 20 1 -0.000000241 0.000008447 -0.000002391 21 1 -0.000003541 0.000007704 -0.000011624 22 1 0.000010755 -0.000000304 -0.000011498 23 8 -0.000094861 -0.000104749 0.000022808 24 1 0.000036677 -0.000018576 -0.000009196 25 1 0.000001146 0.000017770 -0.000000375 26 1 0.000000937 0.000015393 0.000001337 27 1 0.000017958 -0.000005737 0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119960 RMS 0.000027782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133707 RMS 0.000015722 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -4.22D-07 DEPred=-1.44D-06 R= 2.93D-01 Trust test= 2.93D-01 RLast= 3.57D-02 DXMaxT set to 2.07D-01 ITU= 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00021 0.00231 0.00259 0.00289 0.00322 Eigenvalues --- 0.00364 0.00474 0.01364 0.03197 0.03362 Eigenvalues --- 0.03500 0.04658 0.04743 0.04751 0.04986 Eigenvalues --- 0.05153 0.05280 0.05325 0.05381 0.05466 Eigenvalues --- 0.05500 0.05533 0.05556 0.05569 0.07099 Eigenvalues --- 0.07194 0.08673 0.08927 0.12352 0.12587 Eigenvalues --- 0.15261 0.15586 0.15850 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16020 0.16026 0.16083 Eigenvalues --- 0.16099 0.16151 0.16562 0.16868 0.17946 Eigenvalues --- 0.20532 0.24452 0.24874 0.27138 0.27728 Eigenvalues --- 0.28678 0.28810 0.28898 0.30298 0.30753 Eigenvalues --- 0.31130 0.31886 0.32013 0.32060 0.32093 Eigenvalues --- 0.32106 0.32162 0.32207 0.32219 0.32261 Eigenvalues --- 0.32268 0.32333 0.32394 0.32686 0.33359 Eigenvalues --- 0.34254 0.35451 0.37292 0.43658 0.59655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.23799585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76348 -0.45752 -0.04613 -0.21567 -0.04416 Iteration 1 RMS(Cart)= 0.01307639 RMS(Int)= 0.00007673 Iteration 2 RMS(Cart)= 0.00010406 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00002 -0.00012 0.00012 0.00000 2.89809 R2 2.06474 0.00000 0.00004 0.00002 0.00006 2.06480 R3 2.07128 0.00000 0.00003 -0.00002 0.00000 2.07128 R4 2.06352 0.00001 0.00001 0.00003 0.00004 2.06356 R5 2.96956 -0.00006 0.00015 -0.00020 -0.00005 2.96951 R6 2.93384 0.00001 0.00033 0.00002 0.00035 2.93418 R7 2.72245 0.00013 -0.00063 0.00045 -0.00018 2.72227 R8 2.92205 0.00001 -0.00024 0.00002 -0.00022 2.92183 R9 2.08144 0.00001 -0.00006 0.00004 -0.00002 2.08142 R10 2.91243 0.00000 0.00019 -0.00003 0.00016 2.91258 R11 2.90027 -0.00001 0.00009 -0.00010 0.00000 2.90027 R12 2.07486 0.00001 0.00012 0.00004 0.00016 2.07501 R13 2.06946 0.00002 0.00002 0.00002 0.00004 2.06950 R14 2.07129 0.00001 -0.00004 0.00003 -0.00001 2.07129 R15 2.07463 0.00001 -0.00002 0.00003 0.00000 2.07464 R16 2.06909 0.00001 -0.00002 0.00003 0.00001 2.06910 R17 2.06636 0.00001 -0.00001 0.00005 0.00004 2.06640 R18 2.06761 0.00002 0.00017 0.00006 0.00023 2.06784 R19 2.07549 0.00001 -0.00021 -0.00001 -0.00022 2.07527 R20 2.07386 0.00000 0.00002 -0.00005 -0.00003 2.07384 R21 2.07595 0.00002 -0.00007 0.00005 -0.00002 2.07593 R22 2.89898 0.00000 -0.00005 0.00005 0.00001 2.89899 R23 2.07087 0.00000 -0.00002 0.00001 -0.00002 2.07085 R24 2.06860 0.00001 0.00001 0.00003 0.00004 2.06864 R25 2.06895 0.00000 -0.00002 -0.00005 -0.00007 2.06887 R26 1.83377 -0.00001 0.00003 -0.00003 0.00000 1.83377 A1 1.92827 -0.00001 -0.00039 0.00000 -0.00039 1.92788 A2 1.93712 0.00000 0.00032 0.00000 0.00031 1.93743 A3 1.93483 -0.00002 0.00007 -0.00014 -0.00008 1.93475 A4 1.89334 0.00000 -0.00002 -0.00009 -0.00011 1.89323 A5 1.87116 0.00001 0.00007 0.00013 0.00020 1.87135 A6 1.89731 0.00001 -0.00004 0.00011 0.00007 1.89738 A7 1.94986 0.00001 0.00094 0.00025 0.00119 1.95105 A8 1.92414 -0.00001 -0.00073 -0.00038 -0.00112 1.92302 A9 1.82295 0.00000 -0.00024 0.00006 -0.00018 1.82277 A10 1.92756 0.00000 -0.00119 0.00005 -0.00113 1.92643 A11 1.92147 -0.00001 -0.00005 -0.00035 -0.00040 1.92107 A12 1.91524 0.00002 0.00136 0.00038 0.00174 1.91698 A13 1.96032 0.00000 0.00089 0.00035 0.00124 1.96156 A14 1.85643 -0.00001 0.00031 -0.00016 0.00015 1.85658 A15 1.95852 -0.00001 -0.00100 -0.00004 -0.00104 1.95748 A16 1.87910 0.00000 -0.00001 0.00005 0.00005 1.87915 A17 1.92767 0.00001 -0.00079 -0.00021 -0.00100 1.92667 A18 1.87666 0.00000 0.00069 0.00000 0.00069 1.87734 A19 2.01009 0.00001 -0.00050 0.00001 -0.00049 2.00961 A20 1.89419 -0.00001 0.00006 -0.00005 0.00001 1.89420 A21 1.90320 0.00000 0.00025 0.00010 0.00035 1.90355 A22 1.91586 0.00001 -0.00023 0.00008 -0.00015 1.91571 A23 1.87856 -0.00001 0.00030 -0.00010 0.00021 1.87877 A24 1.85583 0.00000 0.00017 -0.00005 0.00012 1.85595 A25 1.92586 0.00000 0.00013 0.00002 0.00015 1.92601 A26 1.94398 -0.00001 -0.00020 -0.00008 -0.00028 1.94370 A27 1.96411 0.00002 -0.00019 0.00015 -0.00004 1.96407 A28 1.87521 0.00000 0.00007 0.00001 0.00007 1.87528 A29 1.87117 -0.00001 0.00019 -0.00008 0.00011 1.87128 A30 1.87966 0.00000 0.00003 -0.00003 0.00000 1.87966 A31 1.93458 0.00000 0.00010 -0.00004 0.00007 1.93464 A32 1.96910 0.00001 0.00038 0.00020 0.00058 1.96968 A33 1.94008 0.00000 -0.00088 -0.00009 -0.00097 1.93911 A34 1.86082 0.00000 -0.00019 0.00000 -0.00020 1.86063 A35 1.86650 -0.00001 0.00047 -0.00005 0.00042 1.86692 A36 1.88800 -0.00001 0.00015 -0.00003 0.00013 1.88813 A37 1.89556 0.00001 0.00063 0.00054 0.00116 1.89672 A38 1.89771 -0.00002 -0.00085 -0.00048 -0.00132 1.89639 A39 2.01439 0.00000 0.00025 -0.00012 0.00013 2.01452 A40 1.84618 0.00000 -0.00007 -0.00007 -0.00015 1.84603 A41 1.88396 0.00000 0.00008 0.00018 0.00025 1.88421 A42 1.91854 0.00001 -0.00005 -0.00002 -0.00007 1.91848 A43 1.92644 0.00000 -0.00007 0.00008 0.00001 1.92644 A44 1.96085 0.00001 0.00007 0.00008 0.00015 1.96100 A45 1.93100 -0.00001 0.00037 -0.00008 0.00029 1.93129 A46 1.87243 -0.00001 0.00000 -0.00005 -0.00005 1.87238 A47 1.88824 0.00001 0.00006 0.00011 0.00017 1.88841 A48 1.88226 0.00000 -0.00045 -0.00014 -0.00059 1.88167 A49 1.87624 -0.00001 0.00052 -0.00014 0.00038 1.87662 D1 -3.06900 0.00000 0.00044 0.00146 0.00190 -3.06709 D2 -0.91871 -0.00001 -0.00095 0.00143 0.00048 -0.91823 D3 1.13762 0.00001 0.00016 0.00172 0.00188 1.13950 D4 -0.96800 0.00000 0.00037 0.00135 0.00171 -0.96629 D5 1.18229 -0.00001 -0.00102 0.00131 0.00029 1.18258 D6 -3.04456 0.00001 0.00008 0.00160 0.00168 -3.04288 D7 1.14240 0.00000 0.00057 0.00139 0.00196 1.14436 D8 -2.99049 -0.00001 -0.00082 0.00136 0.00054 -2.98995 D9 -0.93416 0.00001 0.00028 0.00165 0.00193 -0.93223 D10 -0.83411 0.00000 0.01076 0.00340 0.01416 -0.81996 D11 1.21740 0.00000 0.01143 0.00355 0.01499 1.23238 D12 -3.01821 -0.00001 0.01191 0.00343 0.01534 -3.00287 D13 -2.98246 0.00001 0.01190 0.00368 0.01557 -2.96689 D14 -0.93095 0.00001 0.01256 0.00383 0.01640 -0.91455 D15 1.11663 0.00001 0.01304 0.00371 0.01676 1.13339 D16 1.18301 0.00000 0.01100 0.00340 0.01440 1.19741 D17 -3.04866 0.00000 0.01167 0.00356 0.01523 -3.03343 D18 -1.00108 -0.00001 0.01215 0.00343 0.01559 -0.98550 D19 3.12442 0.00002 0.01088 0.00358 0.01446 3.13888 D20 -1.15769 0.00001 0.01068 0.00352 0.01420 -1.14349 D21 1.00692 0.00001 0.01013 0.00302 0.01315 1.02006 D22 -0.99552 0.00001 0.01074 0.00367 0.01441 -0.98112 D23 1.00555 0.00001 0.01054 0.00361 0.01415 1.01970 D24 -3.11303 0.00001 0.00999 0.00311 0.01310 -3.09993 D25 1.12588 0.00001 0.01080 0.00351 0.01431 1.14019 D26 3.12695 0.00000 0.01061 0.00345 0.01406 3.14101 D27 -0.99163 0.00000 0.01005 0.00295 0.01300 -0.97862 D28 -3.03262 -0.00002 0.00075 -0.00149 -0.00074 -3.03337 D29 1.15485 -0.00002 -0.00020 -0.00164 -0.00184 1.15301 D30 -0.97020 -0.00003 0.00042 -0.00173 -0.00130 -0.97150 D31 -3.12367 -0.00001 0.00099 -0.00149 -0.00050 -3.12417 D32 -0.96850 0.00000 0.00038 -0.00141 -0.00103 -0.96953 D33 1.04617 -0.00001 0.00075 -0.00144 -0.00070 1.04548 D34 1.12153 -0.00001 0.00011 -0.00152 -0.00141 1.12012 D35 -3.00649 0.00000 -0.00050 -0.00144 -0.00194 -3.00843 D36 -0.99181 0.00000 -0.00013 -0.00148 -0.00161 -0.99342 D37 -0.92276 -0.00002 -0.00027 -0.00144 -0.00171 -0.92447 D38 1.23241 0.00000 -0.00088 -0.00136 -0.00225 1.23016 D39 -3.03610 -0.00001 -0.00052 -0.00139 -0.00191 -3.03802 D40 -3.03269 0.00001 0.00933 0.00261 0.01194 -3.02075 D41 -0.94727 0.00001 0.00941 0.00271 0.01213 -0.93515 D42 1.17709 0.00001 0.00924 0.00276 0.01199 1.18908 D43 1.04858 0.00000 0.00953 0.00234 0.01187 1.06045 D44 3.13399 0.00001 0.00962 0.00244 0.01206 -3.13713 D45 -1.02483 0.00001 0.00944 0.00248 0.01193 -1.01290 D46 -0.99722 -0.00001 0.00957 0.00239 0.01196 -0.98526 D47 1.08819 0.00000 0.00966 0.00249 0.01215 1.10034 D48 -3.07063 0.00000 0.00948 0.00253 0.01202 -3.05861 D49 -3.01216 0.00000 -0.00120 -0.00079 -0.00199 -3.01415 D50 -0.93103 0.00000 -0.00115 -0.00082 -0.00198 -0.93301 D51 1.18181 0.00000 -0.00140 -0.00081 -0.00221 1.17960 D52 1.12737 0.00000 -0.00073 -0.00080 -0.00153 1.12584 D53 -3.07468 -0.00001 -0.00068 -0.00084 -0.00152 -3.07620 D54 -0.96184 0.00000 -0.00093 -0.00082 -0.00175 -0.96359 D55 -0.88548 0.00000 -0.00097 -0.00073 -0.00171 -0.88718 D56 1.19566 0.00000 -0.00093 -0.00077 -0.00169 1.19396 D57 -2.97469 0.00000 -0.00117 -0.00075 -0.00192 -2.97661 D58 2.95547 0.00001 0.00232 0.00064 0.00296 2.95843 D59 -1.23868 0.00001 0.00232 0.00069 0.00301 -1.23567 D60 0.86603 0.00001 0.00205 0.00051 0.00256 0.86859 D61 0.83172 0.00000 0.00127 -0.00011 0.00117 0.83289 D62 2.92075 0.00000 0.00127 -0.00006 0.00121 2.92196 D63 -1.25772 -0.00001 0.00101 -0.00024 0.00077 -1.25696 D64 -1.17406 -0.00001 0.00134 -0.00010 0.00124 -1.17282 D65 0.91498 0.00000 0.00134 -0.00006 0.00128 0.91626 D66 3.01968 -0.00001 0.00107 -0.00024 0.00083 3.02052 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.052601 0.001800 NO RMS Displacement 0.013084 0.001200 NO Predicted change in Energy=-1.176066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013974 -0.110569 0.022211 2 6 0 0.000859 0.027559 1.549524 3 6 0 1.454260 0.035901 2.146887 4 6 0 2.335946 -1.093992 1.566714 5 6 0 3.763809 -1.159098 2.125679 6 1 0 4.356179 -1.897488 1.573172 7 1 0 4.274202 -0.191552 2.032787 8 1 0 3.788333 -1.448322 3.181422 9 1 0 1.828055 -2.053216 1.732990 10 1 0 2.409755 -0.968573 0.481292 11 1 0 1.905463 0.996583 1.852481 12 6 0 1.450022 -0.023384 3.687012 13 1 0 2.460515 0.106424 4.084220 14 1 0 0.832880 0.758081 4.140708 15 1 0 1.087831 -0.996635 4.044241 16 6 0 -0.761573 1.314980 1.964413 17 1 0 -0.758358 1.387788 3.059417 18 1 0 -0.198986 2.187606 1.605524 19 6 0 -2.217638 1.400186 1.489003 20 1 0 -2.729560 2.237961 1.975775 21 1 0 -2.294326 1.555991 0.408186 22 1 0 -2.758314 0.480261 1.733941 23 8 0 -0.715829 -1.134496 2.009095 24 1 0 -0.837364 -1.042714 2.967457 25 1 0 -1.000736 -0.038201 -0.376544 26 1 0 0.624841 0.674512 -0.438079 27 1 0 0.410197 -1.083232 -0.276737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533602 0.000000 3 C 2.571017 1.571396 0.000000 4 C 2.957053 2.590522 1.546166 0.000000 5 C 4.425523 3.987469 2.600479 1.534756 0.000000 6 H 4.945028 4.761846 3.533876 2.174164 1.096077 7 H 4.711530 4.306160 2.831400 2.188255 1.097850 8 H 5.100587 4.380215 2.953148 2.200514 1.094918 9 H 3.160938 2.775235 2.162277 1.098049 2.168132 10 H 2.585864 2.817123 2.167059 1.095134 2.138637 11 H 2.855417 2.158311 1.101439 2.153482 2.859205 12 C 3.937081 2.582930 1.541272 2.535100 3.013507 13 H 4.746849 3.532820 2.184212 2.791837 2.671331 14 H 4.288028 2.817829 2.209747 3.509250 4.040578 15 H 4.256173 2.907593 2.190971 2.775862 3.296685 16 C 2.530972 1.552704 2.565006 3.944102 5.160054 17 H 3.473643 2.169426 2.748815 4.238173 5.273376 18 H 2.798900 2.169994 2.766971 4.146839 5.212939 19 C 3.068216 2.609500 3.972017 5.192503 6.537048 20 H 4.105970 3.538750 4.731035 6.076890 7.329824 21 H 2.873091 2.984398 4.402914 5.459306 6.857295 22 H 3.311296 2.802139 4.256026 5.334578 6.736398 23 O 2.351329 1.440562 2.469433 3.083938 4.481223 24 H 3.204394 1.964341 2.662383 3.469093 4.678988 25 H 1.092647 2.171923 3.521391 4.003048 5.497128 26 H 1.096074 2.181391 2.788872 3.174064 4.448382 27 H 1.091987 2.176383 2.866440 2.665884 4.126024 6 7 8 9 10 6 H 0.000000 7 H 1.768667 0.000000 8 H 1.763708 1.770566 0.000000 9 H 2.537953 3.088577 2.511284 0.000000 10 H 2.417364 2.546970 3.069420 1.755441 0.000000 11 H 3.802587 2.656144 3.359888 3.053120 2.448735 12 C 4.052942 3.277306 2.784560 2.842769 3.477228 13 H 3.730224 2.754384 2.235035 3.254587 3.760224 14 H 5.104697 4.145822 3.810926 3.832868 4.342718 15 H 4.195213 3.853189 2.870747 2.646918 3.800378 16 C 6.055114 5.256743 5.460641 4.254936 4.179903 17 H 6.257831 5.373541 5.360113 4.504381 4.715517 18 H 6.118706 5.084521 5.621578 4.702096 4.246280 19 C 7.355053 6.706214 6.859298 5.324767 5.295212 20 H 8.214117 7.413397 7.584537 6.264583 6.239223 21 H 7.583728 6.988476 7.329085 5.636977 5.339209 22 H 7.503036 7.070850 6.976620 5.239588 5.511551 23 O 5.147567 5.078397 4.664796 2.718754 3.482957 24 H 5.444957 5.265566 4.648373 3.106361 4.090268 25 H 5.996238 5.801151 6.130477 4.063554 3.637709 26 H 4.958145 4.491445 5.254988 3.688057 2.594396 27 H 4.433503 4.589066 4.848089 2.643897 2.141492 11 12 13 14 15 11 H 0.000000 12 C 2.147851 0.000000 13 H 2.465994 1.093490 0.000000 14 H 2.538366 1.094254 1.754151 0.000000 15 H 3.073313 1.098186 1.761419 1.775764 0.000000 16 C 2.688305 3.106399 4.041787 2.754755 3.617948 17 H 2.950538 2.694851 3.612929 2.024292 3.172344 18 H 2.430685 3.455473 4.189057 3.087952 4.212200 19 C 4.158722 4.506609 5.504006 4.092615 4.816650 20 H 4.799964 5.050833 5.993819 4.423568 5.414207 21 H 4.476288 5.221616 6.182474 4.934349 5.583528 22 H 4.693768 4.666716 5.735830 4.332019 4.723510 23 O 3.381892 2.956499 3.991891 3.244091 2.722869 24 H 3.595136 2.605557 3.666563 2.721966 2.206346 25 H 3.805958 4.745410 5.647972 4.939815 4.982374 26 H 2.643934 4.264312 4.913615 4.584273 4.806068 27 H 3.330919 4.232709 4.963571 4.804469 4.374648 16 17 18 19 20 16 C 0.000000 17 H 1.097426 0.000000 18 H 1.098536 1.751117 0.000000 19 C 1.534079 2.143794 2.169922 0.000000 20 H 2.173705 2.404727 2.558012 1.095846 0.000000 21 H 2.197558 3.068635 2.494595 1.094679 1.764043 22 H 2.176430 2.565213 3.079233 1.094800 1.774492 23 O 2.450311 2.732563 3.386201 2.991744 3.928064 24 H 2.563311 2.433524 3.563335 3.171552 3.914929 25 H 2.714476 3.728005 3.086359 2.651428 3.701776 26 H 2.846808 3.828117 2.672912 3.509976 4.418492 27 H 3.485287 4.312933 3.822616 4.023769 5.095312 21 22 23 24 25 21 H 0.000000 22 H 1.769211 0.000000 23 O 3.506178 2.618185 0.000000 24 H 3.927579 2.744278 0.970388 0.000000 25 H 2.197868 2.795001 2.640891 3.495436 0.000000 26 H 3.164602 4.025064 3.325442 4.084676 1.776020 27 H 3.840451 4.065317 2.548645 3.476038 1.758631 26 27 26 H 0.000000 27 H 1.778136 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 -0.819937 -1.723180 -0.220831 2 6 0 -0.631966 -0.228082 0.064274 3 6 0 0.790477 0.275066 -0.374799 4 6 0 1.921364 -0.663520 0.105598 5 6 0 3.341549 -0.218194 -0.268879 6 1 0 4.066825 -0.997148 -0.006981 7 1 0 3.431591 -0.033832 -1.347386 8 1 0 3.645589 0.695893 0.251554 9 1 0 1.842584 -0.775675 1.195060 10 1 0 1.763306 -1.660556 -0.318965 11 1 0 0.795852 0.268468 -1.476206 12 6 0 1.062268 1.721469 0.082984 13 1 0 2.002019 2.092046 -0.335657 14 1 0 0.282042 2.420814 -0.232540 15 1 0 1.153205 1.779822 1.175842 16 6 0 -1.739897 0.596071 -0.645761 17 1 0 -1.583831 1.659361 -0.423497 18 1 0 -1.610593 0.496027 -1.732064 19 6 0 -3.179573 0.237653 -0.255544 20 1 0 -3.879264 0.980816 -0.654317 21 1 0 -3.485632 -0.738721 -0.644574 22 1 0 -3.289993 0.213848 0.833413 23 8 0 -0.777503 -0.113813 1.492903 24 1 0 -0.764926 0.831152 1.713207 25 1 0 -1.839173 -2.033107 0.022029 26 1 0 -0.630600 -1.948689 -1.276612 27 1 0 -0.144685 -2.323708 0.392224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7711456 0.9300570 0.8382413 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 511.6354178517 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= 2.64D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003171 0.000215 -0.000187 Ang= 0.36 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) = -390.916086095 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000004240 0.000003422 0.000005695 2 6 0.000129660 0.000166660 -0.000021034 3 6 -0.000056849 -0.000043161 0.000005490 4 6 0.000022407 0.000003436 0.000017623 5 6 -0.000030202 0.000003915 -0.000013801 6 1 0.000006999 -0.000010541 0.000000347 7 1 0.000004336 0.000002234 0.000008171 8 1 0.000004249 -0.000010938 0.000003387 9 1 -0.000001786 -0.000006142 -0.000006331 10 1 -0.000001506 -0.000004016 -0.000012561 11 1 0.000005423 0.000007708 0.000011502 12 6 0.000009116 -0.000001076 -0.000022141 13 1 -0.000003552 -0.000008211 0.000012494 14 1 -0.000016838 -0.000011471 0.000010629 15 1 -0.000001776 -0.000008395 0.000017604 16 6 -0.000022265 -0.000038693 0.000004305 17 1 0.000005855 0.000014821 -0.000008479 18 1 0.000009319 0.000007543 -0.000002859 19 6 0.000011163 -0.000017640 0.000004259 20 1 -0.000000049 0.000011572 0.000000342 21 1 0.000004336 0.000003373 -0.000019586 22 1 0.000003583 0.000001002 -0.000006951 23 8 -0.000118003 -0.000091433 0.000024950 24 1 0.000036624 -0.000002985 -0.000014397 25 1 -0.000010188 0.000021197 -0.000011118 26 1 -0.000002272 0.000013492 0.000007316 27 1 0.000016456 -0.000005672 0.000005146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166660 RMS 0.000032208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120955 RMS 0.000015961 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= 9.84D-07 DEPred=-1.18D-06 R=-8.36D-01 Trust test=-8.36D-01 RLast= 7.28D-02 DXMaxT set to 1.03D-01 ITU= -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00005 0.00233 0.00254 0.00288 0.00316 Eigenvalues --- 0.00367 0.00480 0.01294 0.03229 0.03372 Eigenvalues --- 0.03506 0.04692 0.04743 0.04823 0.05077 Eigenvalues --- 0.05157 0.05285 0.05326 0.05384 0.05470 Eigenvalues --- 0.05505 0.05529 0.05552 0.05585 0.07125 Eigenvalues --- 0.07594 0.08713 0.08934 0.12372 0.12562 Eigenvalues --- 0.15219 0.15653 0.15890 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16024 0.16030 0.16095 Eigenvalues --- 0.16120 0.16335 0.16595 0.17049 0.17997 Eigenvalues --- 0.20502 0.24521 0.24823 0.27514 0.27732 Eigenvalues --- 0.28696 0.28809 0.28903 0.30394 0.30975 Eigenvalues --- 0.31522 0.31891 0.32010 0.32060 0.32102 Eigenvalues --- 0.32106 0.32162 0.32211 0.32224 0.32254 Eigenvalues --- 0.32263 0.32343 0.32408 0.32650 0.33364 Eigenvalues --- 0.34880 0.36094 0.39374 0.44975 0.59722 Eigenvalue 1 is 5.32D-05 Eigenvector: D15 D14 D18 D13 D12 1 0.23468 0.23000 0.22162 0.21971 0.21875 D17 D11 D16 D10 D22 1 0.21694 0.21407 0.20665 0.20378 0.18863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.06549123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42533 0.31557 -0.32787 -0.22029 -0.19274 Iteration 1 RMS(Cart)= 0.02029502 RMS(Int)= 0.00018234 Iteration 2 RMS(Cart)= 0.00024314 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 -0.00001 -0.00012 -0.00002 -0.00014 2.89794 R2 2.06480 0.00002 0.00006 0.00006 0.00012 2.06492 R3 2.07128 0.00000 0.00002 -0.00002 0.00001 2.07129 R4 2.06356 0.00001 0.00001 0.00004 0.00005 2.06361 R5 2.96951 -0.00003 0.00015 -0.00015 0.00000 2.96951 R6 2.93418 -0.00004 0.00046 -0.00010 0.00036 2.93454 R7 2.72227 0.00012 -0.00063 0.00036 -0.00027 2.72200 R8 2.92183 0.00002 -0.00032 0.00000 -0.00032 2.92151 R9 2.08142 0.00001 -0.00006 0.00004 -0.00003 2.08139 R10 2.91258 0.00001 0.00027 -0.00001 0.00026 2.91284 R11 2.90027 -0.00001 0.00008 -0.00008 0.00000 2.90027 R12 2.07501 0.00000 0.00019 0.00004 0.00023 2.07524 R13 2.06950 0.00001 0.00003 0.00004 0.00007 2.06957 R14 2.07129 0.00001 -0.00005 0.00004 -0.00001 2.07128 R15 2.07464 0.00001 -0.00002 0.00003 0.00000 2.07464 R16 2.06910 0.00000 -0.00003 0.00003 0.00000 2.06910 R17 2.06640 0.00000 -0.00001 0.00006 0.00005 2.06645 R18 2.06784 0.00001 0.00025 0.00009 0.00034 2.06818 R19 2.07527 0.00001 -0.00031 -0.00003 -0.00034 2.07493 R20 2.07384 -0.00001 -0.00001 -0.00002 -0.00003 2.07381 R21 2.07593 0.00001 -0.00008 0.00002 -0.00006 2.07587 R22 2.89899 -0.00001 -0.00004 0.00002 -0.00003 2.89896 R23 2.07085 0.00001 -0.00005 0.00003 -0.00001 2.07083 R24 2.06864 0.00002 0.00002 0.00005 0.00008 2.06872 R25 2.06887 0.00000 -0.00006 -0.00003 -0.00009 2.06878 R26 1.83377 -0.00001 0.00004 -0.00005 -0.00001 1.83376 A1 1.92788 0.00000 -0.00059 0.00009 -0.00050 1.92737 A2 1.93743 -0.00001 0.00045 -0.00005 0.00039 1.93782 A3 1.93475 -0.00002 -0.00001 -0.00012 -0.00013 1.93462 A4 1.89323 0.00000 -0.00005 -0.00014 -0.00019 1.89304 A5 1.87135 0.00001 0.00018 0.00015 0.00033 1.87168 A6 1.89738 0.00001 0.00002 0.00007 0.00010 1.89748 A7 1.95105 0.00000 0.00152 0.00041 0.00193 1.95298 A8 1.92302 -0.00003 -0.00128 -0.00042 -0.00170 1.92132 A9 1.82277 0.00001 -0.00036 -0.00006 -0.00042 1.82235 A10 1.92643 0.00004 -0.00171 0.00019 -0.00151 1.92492 A11 1.92107 -0.00001 -0.00021 -0.00027 -0.00048 1.92059 A12 1.91698 -0.00001 0.00217 0.00012 0.00230 1.91928 A13 1.96156 -0.00001 0.00144 0.00044 0.00187 1.96344 A14 1.85658 0.00000 0.00037 -0.00005 0.00032 1.85690 A15 1.95748 0.00001 -0.00149 -0.00006 -0.00155 1.95593 A16 1.87915 0.00000 0.00001 -0.00007 -0.00006 1.87909 A17 1.92667 0.00001 -0.00120 -0.00022 -0.00142 1.92526 A18 1.87734 -0.00001 0.00099 -0.00005 0.00094 1.87829 A19 2.00961 0.00001 -0.00065 -0.00011 -0.00076 2.00885 A20 1.89420 0.00000 0.00003 0.00001 0.00004 1.89425 A21 1.90355 0.00000 0.00037 0.00011 0.00047 1.90402 A22 1.91571 0.00000 -0.00026 -0.00005 -0.00031 1.91540 A23 1.87877 -0.00001 0.00034 0.00003 0.00037 1.87914 A24 1.85595 0.00000 0.00025 0.00002 0.00027 1.85622 A25 1.92601 0.00000 0.00018 0.00005 0.00023 1.92625 A26 1.94370 0.00000 -0.00033 0.00001 -0.00032 1.94338 A27 1.96407 0.00001 -0.00020 0.00002 -0.00018 1.96390 A28 1.87528 0.00000 0.00010 -0.00001 0.00009 1.87537 A29 1.87128 -0.00001 0.00024 -0.00004 0.00020 1.87149 A30 1.87966 0.00000 0.00004 -0.00004 -0.00001 1.87965 A31 1.93464 0.00001 0.00012 0.00003 0.00015 1.93480 A32 1.96968 0.00000 0.00066 0.00010 0.00077 1.97045 A33 1.93911 0.00002 -0.00133 0.00000 -0.00134 1.93777 A34 1.86063 0.00000 -0.00029 -0.00005 -0.00034 1.86029 A35 1.86692 -0.00001 0.00065 0.00002 0.00067 1.86760 A36 1.88813 -0.00002 0.00024 -0.00011 0.00013 1.88825 A37 1.89672 0.00003 0.00121 0.00052 0.00173 1.89845 A38 1.89639 0.00001 -0.00149 -0.00028 -0.00177 1.89461 A39 2.01452 -0.00005 0.00026 -0.00024 0.00003 2.01455 A40 1.84603 -0.00001 -0.00014 -0.00011 -0.00025 1.84579 A41 1.88421 0.00002 0.00022 0.00020 0.00042 1.88463 A42 1.91848 0.00002 -0.00006 -0.00007 -0.00013 1.91835 A43 1.92644 0.00000 -0.00006 0.00003 -0.00002 1.92642 A44 1.96100 0.00000 0.00012 0.00001 0.00013 1.96112 A45 1.93129 0.00000 0.00047 0.00005 0.00052 1.93182 A46 1.87238 0.00000 0.00000 -0.00003 -0.00003 1.87235 A47 1.88841 0.00000 0.00016 0.00008 0.00024 1.88865 A48 1.88167 0.00000 -0.00071 -0.00014 -0.00086 1.88082 A49 1.87662 -0.00003 0.00065 -0.00022 0.00043 1.87705 D1 -3.06709 -0.00001 0.00247 0.00017 0.00264 -3.06445 D2 -0.91823 0.00002 0.00043 0.00041 0.00083 -0.91739 D3 1.13950 0.00000 0.00215 0.00031 0.00247 1.14196 D4 -0.96629 -0.00001 0.00231 0.00002 0.00233 -0.96396 D5 1.18258 0.00001 0.00027 0.00025 0.00052 1.18310 D6 -3.04288 -0.00001 0.00199 0.00016 0.00215 -3.04073 D7 1.14436 -0.00002 0.00263 0.00000 0.00263 1.14699 D8 -2.98995 0.00001 0.00059 0.00023 0.00082 -2.98913 D9 -0.93223 -0.00001 0.00232 0.00014 0.00245 -0.92977 D10 -0.81996 0.00000 0.01805 0.00456 0.02261 -0.79735 D11 1.23238 0.00000 0.01908 0.00468 0.02376 1.25614 D12 -3.00287 -0.00001 0.01970 0.00455 0.02425 -2.97861 D13 -2.96689 0.00002 0.01985 0.00467 0.02452 -2.94237 D14 -0.91455 0.00001 0.02088 0.00479 0.02567 -0.88888 D15 1.13339 0.00001 0.02150 0.00466 0.02617 1.15955 D16 1.19741 0.00001 0.01839 0.00456 0.02295 1.22036 D17 -3.03343 0.00000 0.01941 0.00469 0.02410 -3.00933 D18 -0.98550 0.00000 0.02004 0.00456 0.02460 -0.96090 D19 3.13888 0.00000 0.01717 0.00396 0.02113 -3.12318 D20 -1.14349 0.00000 0.01686 0.00395 0.02081 -1.12268 D21 1.02006 -0.00001 0.01578 0.00346 0.01924 1.03930 D22 -0.98112 0.00000 0.01703 0.00432 0.02136 -0.95976 D23 1.01970 0.00001 0.01672 0.00432 0.02104 1.04074 D24 -3.09993 0.00000 0.01564 0.00382 0.01947 -3.08046 D25 1.14019 0.00001 0.01709 0.00420 0.02129 1.16148 D26 3.14101 0.00001 0.01678 0.00419 0.02097 -3.12121 D27 -0.97862 0.00000 0.01570 0.00370 0.01940 -0.95922 D28 -3.03337 -0.00001 0.00073 -0.00115 -0.00041 -3.03378 D29 1.15301 -0.00001 -0.00075 -0.00146 -0.00221 1.15080 D30 -0.97150 -0.00004 0.00010 -0.00161 -0.00152 -0.97302 D31 -3.12417 -0.00002 0.00176 -0.00110 0.00066 -3.12350 D32 -0.96953 -0.00001 0.00098 -0.00123 -0.00025 -0.96978 D33 1.04548 -0.00001 0.00149 -0.00114 0.00034 1.04582 D34 1.12012 0.00000 0.00049 -0.00124 -0.00075 1.11937 D35 -3.00843 0.00000 -0.00030 -0.00137 -0.00167 -3.01009 D36 -0.99342 0.00000 0.00021 -0.00128 -0.00107 -0.99449 D37 -0.92447 0.00000 -0.00005 -0.00102 -0.00107 -0.92554 D38 1.23016 0.00000 -0.00084 -0.00115 -0.00199 1.22818 D39 -3.03802 0.00000 -0.00033 -0.00106 -0.00139 -3.03940 D40 -3.02075 0.00000 0.01496 0.00387 0.01883 -3.00192 D41 -0.93515 0.00001 0.01512 0.00389 0.01902 -0.91613 D42 1.18908 0.00000 0.01493 0.00382 0.01875 1.20784 D43 1.06045 0.00000 0.01512 0.00351 0.01863 1.07908 D44 -3.13713 0.00001 0.01529 0.00353 0.01882 -3.11831 D45 -1.01290 0.00000 0.01509 0.00346 0.01855 -0.99435 D46 -0.98526 0.00000 0.01519 0.00374 0.01893 -0.96633 D47 1.10034 0.00000 0.01536 0.00377 0.01912 1.11947 D48 -3.05861 0.00000 0.01516 0.00369 0.01885 -3.03976 D49 -3.01415 0.00000 -0.00197 -0.00043 -0.00239 -3.01655 D50 -0.93301 0.00000 -0.00193 -0.00040 -0.00233 -0.93534 D51 1.17960 0.00000 -0.00226 -0.00043 -0.00269 1.17691 D52 1.12584 0.00000 -0.00132 -0.00033 -0.00165 1.12419 D53 -3.07620 0.00000 -0.00129 -0.00030 -0.00159 -3.07779 D54 -0.96359 0.00000 -0.00162 -0.00033 -0.00195 -0.96554 D55 -0.88718 0.00000 -0.00167 -0.00034 -0.00201 -0.88919 D56 1.19396 0.00000 -0.00164 -0.00031 -0.00195 1.19201 D57 -2.97661 0.00000 -0.00197 -0.00034 -0.00231 -2.97892 D58 2.95843 0.00001 0.00356 0.00127 0.00483 2.96326 D59 -1.23567 0.00001 0.00360 0.00126 0.00485 -1.23082 D60 0.86859 0.00001 0.00309 0.00112 0.00421 0.87280 D61 0.83289 0.00000 0.00165 0.00060 0.00225 0.83513 D62 2.92196 0.00000 0.00168 0.00059 0.00227 2.92423 D63 -1.25696 0.00000 0.00118 0.00045 0.00163 -1.25533 D64 -1.17282 0.00000 0.00172 0.00066 0.00238 -1.17044 D65 0.91626 0.00000 0.00176 0.00064 0.00240 0.91866 D66 3.02052 -0.00001 0.00125 0.00051 0.00176 3.02228 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.082514 0.001800 NO RMS Displacement 0.020313 0.001200 NO Predicted change in Energy=-1.828260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013101 -0.122829 0.023907 2 6 0 -0.000128 0.028528 1.549888 3 6 0 1.451796 0.034152 2.150869 4 6 0 2.340580 -1.084785 1.560827 5 6 0 3.766213 -1.149628 2.125494 6 1 0 4.364142 -1.880302 1.568742 7 1 0 4.272856 -0.179084 2.044040 8 1 0 3.787016 -1.448579 3.178606 9 1 0 1.836579 -2.048319 1.714313 10 1 0 2.418271 -0.946595 0.477194 11 1 0 1.900515 1.000169 1.870517 12 6 0 1.441701 -0.046370 3.690139 13 1 0 2.447106 0.100655 4.094271 14 1 0 0.804916 0.714417 4.152192 15 1 0 1.099714 -1.032576 4.030813 16 6 0 -0.753807 1.325792 1.950573 17 1 0 -0.733997 1.422486 3.043537 18 1 0 -0.194080 2.188604 1.564598 19 6 0 -2.216358 1.405351 1.494535 20 1 0 -2.718015 2.256601 1.968429 21 1 0 -2.308472 1.535451 0.411482 22 1 0 -2.757008 0.493719 1.768590 23 8 0 -0.723837 -1.125410 2.018371 24 1 0 -0.845492 -1.025561 2.975906 25 1 0 -1.000901 -0.045434 -0.375875 26 1 0 0.630474 0.653221 -0.442979 27 1 0 0.401550 -1.101319 -0.266188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533526 0.000000 3 C 2.572636 1.571398 0.000000 4 C 2.950363 2.592007 1.545997 0.000000 5 C 4.422311 3.988069 2.599713 1.534758 0.000000 6 H 4.940323 4.763490 3.533520 2.174330 1.096073 7 H 4.714829 4.306470 2.831124 2.188031 1.097851 8 H 5.094328 4.379159 2.950930 2.200394 1.094920 9 H 3.144846 2.777376 2.162250 1.098168 2.167995 10 H 2.582422 2.819608 2.167286 1.095168 2.138940 11 H 2.869394 2.158549 1.101424 2.153276 2.857879 12 C 3.935480 2.581696 1.541407 2.533823 3.011420 13 H 4.747862 3.531011 2.184462 2.799099 2.679429 14 H 4.286104 2.809008 2.210544 3.508642 4.043693 15 H 4.250137 2.913860 2.189990 2.764653 3.279353 16 C 2.529563 1.552892 2.563813 3.941829 5.156440 17 H 3.473372 2.170868 2.738981 4.235311 5.264073 18 H 2.785565 2.168815 2.773857 4.139999 5.209829 19 C 3.077103 2.609671 3.970682 5.193347 6.535838 20 H 4.111185 3.539265 4.728624 6.076214 7.326136 21 H 2.879202 2.982488 4.406697 5.458966 6.859248 22 H 3.331298 2.804393 4.251043 5.340435 6.736496 23 O 2.350773 1.440418 2.468910 3.098653 4.491393 24 H 3.204123 1.964503 2.661054 3.486690 4.691099 25 H 1.092710 2.171539 3.522286 3.999570 5.495586 26 H 1.096078 2.181610 2.790317 3.156005 4.436234 27 H 1.092013 2.176243 2.869578 2.664225 4.128369 6 7 8 9 10 6 H 0.000000 7 H 1.768723 0.000000 8 H 1.763837 1.770564 0.000000 9 H 2.537321 3.088398 2.511583 0.000000 10 H 2.418616 2.546285 3.069704 1.755741 0.000000 11 H 3.802320 2.654948 3.356539 3.053157 2.449349 12 C 4.050221 3.277604 2.779993 2.840355 3.476652 13 H 3.738651 2.759541 2.243642 3.264205 3.765742 14 H 5.106355 4.155630 3.810426 3.826263 4.343672 15 H 4.175753 3.839862 2.849721 2.634553 3.791331 16 C 6.051300 5.247926 5.461160 4.260345 4.170931 17 H 6.250956 5.350944 5.357315 4.518980 4.704833 18 H 6.110106 5.078320 5.628788 4.700798 4.223304 19 C 7.355542 6.702409 6.857224 5.329393 5.295886 20 H 8.211617 7.403415 7.583424 6.272259 6.234234 21 H 7.584879 6.994194 7.329146 5.632248 5.339191 22 H 7.509107 7.067356 6.970288 5.250327 5.525008 23 O 5.163289 5.085580 4.668873 2.738601 3.504289 24 H 5.463604 5.270899 4.656196 3.135466 4.111197 25 H 5.994328 5.803996 6.125954 4.053607 3.637383 26 H 4.940247 4.488312 5.243778 3.661546 2.569503 27 H 4.435754 4.601595 4.842373 2.622690 2.154929 11 12 13 14 15 11 H 0.000000 12 C 2.148668 0.000000 13 H 2.460278 1.093516 0.000000 14 H 2.547161 1.094434 1.754094 0.000000 15 H 3.072493 1.098006 1.761734 1.775845 0.000000 16 C 2.675418 3.119162 4.042554 2.765958 3.650320 17 H 2.914615 2.703571 3.601485 2.024533 3.219401 18 H 2.427610 3.491248 4.211251 3.141156 4.258183 19 C 4.153815 4.506614 5.496249 4.082723 4.834515 20 H 4.787382 5.056797 5.987134 4.422465 5.444921 21 H 4.486745 5.226427 6.183615 4.935605 5.595539 22 H 4.686085 4.649000 5.713676 4.291569 4.724567 23 O 3.380409 2.940866 3.983400 3.205502 2.717329 24 H 3.586923 2.588474 3.655175 2.671146 2.212850 25 H 3.815466 4.743288 5.647327 4.933735 4.980556 26 H 2.661887 4.269682 4.918549 4.598889 4.803844 27 H 3.350919 4.224613 4.964136 4.793922 4.353892 16 17 18 19 20 16 C 0.000000 17 H 1.097411 0.000000 18 H 1.098506 1.750916 0.000000 19 C 1.534066 2.144084 2.169793 0.000000 20 H 2.173669 2.405812 2.556941 1.095839 0.000000 21 H 2.197667 3.069111 2.495383 1.094721 1.764048 22 H 2.176758 2.565281 3.079422 1.094751 1.774601 23 O 2.452323 2.746424 3.386627 2.984422 3.926479 24 H 2.566822 2.451518 3.570291 3.159599 3.910747 25 H 2.711767 3.730738 3.067136 2.660929 3.707237 26 H 2.845642 3.822217 2.658507 3.524785 4.426974 27 H 3.484215 4.314318 3.811843 4.029514 5.099101 21 22 23 24 25 21 H 0.000000 22 H 1.768652 0.000000 23 O 3.489032 2.611083 0.000000 24 H 3.908371 2.723916 0.970383 0.000000 25 H 2.197469 2.823708 2.641122 3.495602 0.000000 26 H 3.185253 4.048643 3.325046 4.084796 1.775953 27 H 3.841356 4.081784 2.546819 3.474482 1.758919 26 27 26 H 0.000000 27 H 1.778222 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 -0.814073 -1.728484 -0.192541 2 6 0 -0.632362 -0.227920 0.066283 3 6 0 0.790131 0.274585 -0.373369 4 6 0 1.922266 -0.665123 0.101319 5 6 0 3.341065 -0.216905 -0.274971 6 1 0 4.068269 -0.994871 -0.015514 7 1 0 3.428593 -0.030896 -1.353403 8 1 0 3.644201 0.697123 0.246096 9 1 0 1.846349 -0.780501 1.190767 10 1 0 1.764014 -1.660987 -0.326003 11 1 0 0.793831 0.272496 -1.474785 12 6 0 1.063331 1.718654 0.091348 13 1 0 1.993023 2.097752 -0.341936 14 1 0 0.273885 2.417228 -0.202852 15 1 0 1.174529 1.766941 1.182641 16 6 0 -1.738637 0.577613 -0.667710 17 1 0 -1.577377 1.647431 -0.483874 18 1 0 -1.612398 0.438594 -1.750046 19 6 0 -3.178828 0.239175 -0.261917 20 1 0 -3.876646 0.969247 -0.687249 21 1 0 -3.489051 -0.750106 -0.613340 22 1 0 -3.287796 0.256014 0.827268 23 8 0 -0.786302 -0.088732 1.491671 24 1 0 -0.777625 0.859937 1.695619 25 1 0 -1.834571 -2.036219 0.048081 26 1 0 -0.616105 -1.973330 -1.242420 27 1 0 -0.142072 -2.315566 0.436937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7705972 0.9296619 0.8385505 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 511.6432485095 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004926 0.000337 -0.000235 Ang= 0.57 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) = -390.916085284 A.U. after 10 cycles NFock= 10 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 -0.000006527 0.000000060 0.000021645 2 6 0.000154632 0.000203635 -0.000055263 3 6 -0.000062799 -0.000063139 0.000009121 4 6 0.000016601 -0.000006077 0.000008958 5 6 -0.000028245 0.000006435 -0.000017979 6 1 0.000008679 -0.000008703 -0.000000732 7 1 0.000008456 -0.000002511 0.000009872 8 1 0.000002292 -0.000009431 -0.000000834 9 1 0.000012270 -0.000004120 0.000000037 10 1 -0.000012075 -0.000001873 -0.000016357 11 1 0.000004631 0.000001066 0.000017142 12 6 0.000022448 -0.000012323 -0.000034423 13 1 -0.000007011 0.000000794 0.000014234 14 1 -0.000037399 -0.000006699 -0.000000308 15 1 -0.000009675 0.000008794 0.000027352 16 6 -0.000018823 -0.000064619 -0.000004282 17 1 0.000029414 0.000020518 0.000010646 18 1 -0.000004101 0.000015362 0.000016820 19 6 0.000012116 -0.000027956 0.000002266 20 1 -0.000000311 0.000013328 -0.000000880 21 1 0.000011870 -0.000000540 -0.000027414 22 1 0.000000540 0.000010495 -0.000003866 23 8 -0.000131021 -0.000102728 0.000048628 24 1 0.000039218 0.000009299 -0.000019749 25 1 -0.000014548 0.000017742 -0.000016223 26 1 -0.000012198 0.000011241 0.000007696 27 1 0.000021567 -0.000008049 0.000003891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203635 RMS 0.000039546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131626 RMS 0.000020289 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= 8.11D-07 DEPred=-1.83D-06 R=-4.43D-01 Trust test=-4.43D-01 RLast= 1.12D-01 DXMaxT set to 5.17D-02 ITU= -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00004 0.00186 0.00245 0.00294 0.00320 Eigenvalues --- 0.00366 0.00437 0.01172 0.03241 0.03341 Eigenvalues --- 0.03466 0.04702 0.04748 0.04835 0.04977 Eigenvalues --- 0.05162 0.05260 0.05325 0.05381 0.05471 Eigenvalues --- 0.05495 0.05541 0.05552 0.05618 0.07071 Eigenvalues --- 0.07564 0.08561 0.08937 0.11949 0.12537 Eigenvalues --- 0.14436 0.15557 0.15891 0.15998 0.16000 Eigenvalues --- 0.16001 0.16012 0.16024 0.16033 0.16095 Eigenvalues --- 0.16135 0.16429 0.16647 0.17355 0.18065 Eigenvalues --- 0.20698 0.24668 0.24810 0.27234 0.27575 Eigenvalues --- 0.28518 0.28869 0.28896 0.30154 0.30844 Eigenvalues --- 0.31478 0.31537 0.31934 0.32050 0.32080 Eigenvalues --- 0.32103 0.32160 0.32207 0.32227 0.32230 Eigenvalues --- 0.32274 0.32349 0.32400 0.32622 0.33247 Eigenvalues --- 0.34225 0.35720 0.36690 0.42199 0.59353 Eigenvalue 1 is 4.28D-05 Eigenvector: D15 D14 D18 D13 D17 1 0.23286 0.22926 0.22138 0.21871 0.21779 D12 D11 D16 D10 D22 1 0.21718 0.21358 0.20724 0.20303 0.18659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.46577220D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.06556 2.11125 -0.37476 -0.43039 -0.37167 Iteration 1 RMS(Cart)= 0.01302965 RMS(Int)= 0.00007461 Iteration 2 RMS(Cart)= 0.00009888 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89794 -0.00002 0.00002 -0.00011 -0.00009 2.89786 R2 2.06492 0.00002 0.00001 0.00006 0.00008 2.06500 R3 2.07129 -0.00001 0.00003 -0.00002 0.00000 2.07129 R4 2.06361 0.00002 0.00003 0.00000 0.00003 2.06364 R5 2.96951 -0.00006 0.00004 -0.00003 0.00001 2.96952 R6 2.93454 -0.00005 0.00035 -0.00013 0.00022 2.93476 R7 2.72200 0.00013 -0.00033 0.00016 -0.00017 2.72182 R8 2.92151 0.00003 -0.00018 -0.00001 -0.00019 2.92133 R9 2.08139 0.00000 -0.00002 0.00000 -0.00002 2.08137 R10 2.91284 0.00000 0.00013 0.00003 0.00016 2.91300 R11 2.90027 -0.00001 0.00004 -0.00004 0.00000 2.90027 R12 2.07524 0.00000 0.00012 0.00002 0.00014 2.07538 R13 2.06957 0.00002 0.00004 0.00000 0.00004 2.06961 R14 2.07128 0.00001 -0.00002 0.00001 0.00000 2.07127 R15 2.07464 0.00001 0.00000 0.00000 0.00000 2.07464 R16 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R17 2.06645 0.00000 0.00000 0.00003 0.00003 2.06648 R18 2.06818 0.00002 0.00011 0.00010 0.00021 2.06839 R19 2.07493 0.00000 -0.00015 -0.00007 -0.00022 2.07472 R20 2.07381 0.00001 -0.00002 -0.00001 -0.00003 2.07378 R21 2.07587 0.00000 -0.00001 -0.00003 -0.00004 2.07583 R22 2.89896 -0.00001 -0.00001 0.00000 -0.00001 2.89895 R23 2.07083 0.00001 -0.00002 0.00001 -0.00001 2.07083 R24 2.06872 0.00002 0.00000 0.00005 0.00005 2.06877 R25 2.06878 -0.00001 -0.00001 -0.00005 -0.00006 2.06872 R26 1.83376 -0.00002 0.00000 0.00000 0.00000 1.83375 A1 1.92737 0.00001 -0.00028 -0.00003 -0.00030 1.92707 A2 1.93782 -0.00001 0.00031 -0.00006 0.00025 1.93808 A3 1.93462 -0.00001 -0.00016 0.00006 -0.00010 1.93452 A4 1.89304 -0.00001 0.00005 -0.00017 -0.00013 1.89291 A5 1.87168 0.00001 0.00007 0.00016 0.00022 1.87191 A6 1.89748 0.00001 0.00001 0.00005 0.00006 1.89753 A7 1.95298 0.00001 0.00046 0.00077 0.00122 1.95420 A8 1.92132 -0.00002 -0.00046 -0.00063 -0.00109 1.92024 A9 1.82235 0.00001 -0.00010 -0.00017 -0.00026 1.82209 A10 1.92492 0.00003 -0.00093 0.00003 -0.00089 1.92403 A11 1.92059 -0.00001 -0.00016 -0.00018 -0.00034 1.92026 A12 1.91928 -0.00001 0.00127 0.00017 0.00143 1.92071 A13 1.96344 0.00000 0.00049 0.00067 0.00116 1.96459 A14 1.85690 0.00000 0.00022 0.00000 0.00021 1.85711 A15 1.95593 -0.00003 -0.00074 -0.00023 -0.00096 1.95497 A16 1.87909 -0.00001 0.00008 -0.00011 -0.00003 1.87905 A17 1.92526 0.00005 -0.00057 -0.00034 -0.00091 1.92435 A18 1.87829 -0.00001 0.00060 0.00000 0.00060 1.87889 A19 2.00885 0.00002 -0.00022 -0.00024 -0.00046 2.00839 A20 1.89425 0.00000 -0.00008 0.00010 0.00001 1.89426 A21 1.90402 -0.00001 0.00014 0.00016 0.00030 1.90433 A22 1.91540 -0.00001 -0.00008 -0.00013 -0.00021 1.91519 A23 1.87914 0.00000 0.00010 0.00012 0.00022 1.87936 A24 1.85622 0.00000 0.00018 0.00000 0.00018 1.85640 A25 1.92625 0.00000 0.00006 0.00009 0.00015 1.92639 A26 1.94338 0.00001 -0.00022 0.00003 -0.00019 1.94319 A27 1.96390 0.00000 -0.00006 -0.00006 -0.00012 1.96378 A28 1.87537 -0.00001 0.00007 -0.00001 0.00006 1.87543 A29 1.87149 -0.00001 0.00011 0.00002 0.00013 1.87161 A30 1.87965 -0.00001 0.00006 -0.00006 0.00000 1.87965 A31 1.93480 0.00002 0.00000 0.00009 0.00009 1.93488 A32 1.97045 -0.00003 0.00042 0.00009 0.00051 1.97096 A33 1.93777 0.00004 -0.00075 -0.00010 -0.00085 1.93692 A34 1.86029 0.00001 -0.00017 -0.00005 -0.00023 1.86006 A35 1.86760 -0.00002 0.00029 0.00013 0.00042 1.86801 A36 1.88825 -0.00002 0.00025 -0.00016 0.00009 1.88834 A37 1.89845 0.00002 0.00051 0.00061 0.00112 1.89957 A38 1.89461 0.00003 -0.00070 -0.00042 -0.00112 1.89350 A39 2.01455 -0.00007 0.00027 -0.00027 -0.00001 2.01454 A40 1.84579 -0.00002 -0.00002 -0.00012 -0.00014 1.84564 A41 1.88463 0.00004 -0.00006 0.00032 0.00026 1.88489 A42 1.91835 0.00001 0.00001 -0.00009 -0.00009 1.91826 A43 1.92642 0.00000 0.00002 -0.00003 -0.00001 1.92641 A44 1.96112 -0.00002 0.00008 0.00000 0.00009 1.96121 A45 1.93182 0.00001 0.00012 0.00020 0.00032 1.93214 A46 1.87235 0.00001 -0.00002 0.00000 -0.00002 1.87233 A47 1.88865 0.00000 0.00008 0.00008 0.00015 1.88880 A48 1.88082 0.00000 -0.00029 -0.00026 -0.00055 1.88027 A49 1.87705 -0.00005 0.00042 -0.00014 0.00027 1.87733 D1 -3.06445 -0.00001 0.00234 -0.00044 0.00191 -3.06254 D2 -0.91739 0.00002 0.00115 -0.00031 0.00083 -0.91656 D3 1.14196 0.00000 0.00235 -0.00052 0.00184 1.14380 D4 -0.96396 -0.00002 0.00243 -0.00071 0.00172 -0.96224 D5 1.18310 0.00001 0.00123 -0.00059 0.00064 1.18374 D6 -3.04073 -0.00001 0.00244 -0.00079 0.00164 -3.03908 D7 1.14699 -0.00002 0.00254 -0.00065 0.00189 1.14888 D8 -2.98913 0.00001 0.00134 -0.00053 0.00081 -2.98832 D9 -0.92977 -0.00001 0.00255 -0.00073 0.00182 -0.92796 D10 -0.79735 0.00002 0.00900 0.00562 0.01462 -0.78273 D11 1.25614 0.00000 0.00949 0.00586 0.01535 1.27149 D12 -2.97861 -0.00002 0.00995 0.00574 0.01568 -2.96293 D13 -2.94237 0.00002 0.00993 0.00587 0.01580 -2.92656 D14 -0.88888 0.00000 0.01043 0.00611 0.01653 -0.87234 D15 1.15955 -0.00002 0.01088 0.00599 0.01687 1.17642 D16 1.22036 0.00003 0.00906 0.00576 0.01482 1.23518 D17 -3.00933 0.00001 0.00955 0.00599 0.01555 -2.99379 D18 -0.96090 -0.00001 0.01001 0.00587 0.01588 -0.94502 D19 -3.12318 0.00000 0.00857 0.00478 0.01335 -3.10983 D20 -1.12268 0.00000 0.00845 0.00473 0.01318 -1.10950 D21 1.03930 -0.00002 0.00809 0.00408 0.01217 1.05147 D22 -0.95976 0.00002 0.00819 0.00534 0.01353 -0.94622 D23 1.04074 0.00001 0.00807 0.00529 0.01336 1.05410 D24 -3.08046 0.00000 0.00770 0.00464 0.01235 -3.06811 D25 1.16148 0.00001 0.00822 0.00524 0.01347 1.17495 D26 -3.12121 0.00000 0.00810 0.00520 0.01330 -3.10791 D27 -0.95922 -0.00001 0.00774 0.00455 0.01229 -0.94694 D28 -3.03378 -0.00001 0.00108 -0.00123 -0.00016 -3.03394 D29 1.15080 -0.00002 0.00067 -0.00195 -0.00128 1.14952 D30 -0.97302 -0.00003 0.00110 -0.00198 -0.00088 -0.97390 D31 -3.12350 -0.00001 0.00249 -0.00173 0.00076 -3.12274 D32 -0.96978 -0.00001 0.00216 -0.00199 0.00017 -0.96961 D33 1.04582 -0.00001 0.00240 -0.00184 0.00056 1.04638 D34 1.11937 -0.00001 0.00190 -0.00203 -0.00014 1.11923 D35 -3.01009 0.00000 0.00157 -0.00229 -0.00072 -3.01082 D36 -0.99449 0.00000 0.00181 -0.00215 -0.00034 -0.99483 D37 -0.92554 -0.00001 0.00145 -0.00179 -0.00034 -0.92589 D38 1.22818 -0.00001 0.00112 -0.00205 -0.00093 1.22725 D39 -3.03940 -0.00001 0.00136 -0.00190 -0.00055 -3.03995 D40 -3.00192 0.00002 0.00655 0.00537 0.01192 -2.99000 D41 -0.91613 0.00002 0.00661 0.00543 0.01204 -0.90409 D42 1.20784 0.00000 0.00668 0.00522 0.01189 1.21973 D43 1.07908 0.00001 0.00691 0.00492 0.01183 1.09091 D44 -3.11831 0.00001 0.00697 0.00498 0.01194 -3.10637 D45 -0.99435 -0.00001 0.00703 0.00477 0.01180 -0.98255 D46 -0.96633 0.00000 0.00677 0.00524 0.01201 -0.95431 D47 1.11947 0.00000 0.00683 0.00530 0.01213 1.13159 D48 -3.03976 -0.00001 0.00690 0.00509 0.01198 -3.02777 D49 -3.01655 0.00001 -0.00119 -0.00027 -0.00147 -3.01801 D50 -0.93534 0.00001 -0.00121 -0.00022 -0.00142 -0.93676 D51 1.17691 0.00001 -0.00133 -0.00032 -0.00165 1.17526 D52 1.12419 -0.00001 -0.00086 -0.00013 -0.00099 1.12320 D53 -3.07779 -0.00001 -0.00087 -0.00007 -0.00094 -3.07873 D54 -0.96554 0.00000 -0.00100 -0.00017 -0.00117 -0.96671 D55 -0.88919 0.00000 -0.00108 -0.00013 -0.00121 -0.89041 D56 1.19201 0.00000 -0.00109 -0.00007 -0.00117 1.19085 D57 -2.97892 0.00000 -0.00122 -0.00017 -0.00140 -2.98032 D58 2.96326 0.00001 0.00073 0.00230 0.00303 2.96629 D59 -1.23082 0.00001 0.00077 0.00227 0.00305 -1.22777 D60 0.87280 0.00001 0.00055 0.00209 0.00264 0.87543 D61 0.83513 0.00000 -0.00006 0.00144 0.00139 0.83652 D62 2.92423 0.00000 -0.00001 0.00142 0.00141 2.92564 D63 -1.25533 0.00000 -0.00024 0.00124 0.00100 -1.25434 D64 -1.17044 0.00000 0.00000 0.00146 0.00146 -1.16898 D65 0.91866 0.00000 0.00004 0.00144 0.00148 0.92014 D66 3.02228 0.00000 -0.00019 0.00126 0.00107 3.02335 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.053337 0.001800 NO RMS Displacement 0.013036 0.001200 NO Predicted change in Energy=-7.402993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012417 -0.130798 0.025112 2 6 0 -0.000782 0.029143 1.550171 3 6 0 1.450224 0.033132 2.153392 4 6 0 2.343590 -1.078633 1.557003 5 6 0 3.767676 -1.143621 2.125540 6 1 0 4.369203 -1.869188 1.565996 7 1 0 4.271976 -0.171240 2.051821 8 1 0 3.785910 -1.449137 3.176814 9 1 0 1.842010 -2.044835 1.701962 10 1 0 2.423941 -0.932011 0.474651 11 1 0 1.897218 1.002514 1.882086 12 6 0 1.436540 -0.061070 3.691943 13 1 0 2.438452 0.096824 4.100669 14 1 0 0.787418 0.686192 4.159135 15 1 0 1.107650 -1.055200 4.021949 16 6 0 -0.748917 1.332553 1.941641 17 1 0 -0.718513 1.444437 3.032896 18 1 0 -0.191245 2.188796 1.538509 19 6 0 -2.215470 1.408730 1.498072 20 1 0 -2.710689 2.268358 1.963530 21 1 0 -2.317496 1.522464 0.414042 22 1 0 -2.755833 0.502714 1.790571 23 8 0 -0.728876 -1.119540 2.024458 24 1 0 -0.850630 -1.014404 2.981412 25 1 0 -1.001089 -0.050023 -0.375368 26 1 0 0.634075 0.639244 -0.446018 27 1 0 0.395676 -1.113045 -0.259199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533480 0.000000 3 C 2.573662 1.571404 0.000000 4 C 2.946090 2.592932 1.545899 0.000000 5 C 4.420360 3.988446 2.599252 1.534757 0.000000 6 H 4.937398 4.764523 3.533312 2.174434 1.096070 7 H 4.717312 4.306770 2.830966 2.187894 1.097852 8 H 5.090235 4.378392 2.949567 2.200307 1.094920 9 H 3.134130 2.778544 2.162228 1.098245 2.167901 10 H 2.580596 2.821319 2.167440 1.095189 2.139121 11 H 2.878406 2.158708 1.101413 2.153160 2.857232 12 C 3.934290 2.580934 1.541493 2.533011 3.009939 13 H 4.748433 3.529799 2.184614 2.803736 2.684526 14 H 4.284652 2.803509 2.211064 3.508186 4.045450 15 H 4.246028 2.917894 2.189367 2.757545 3.268015 16 C 2.528657 1.553007 2.563114 3.940223 5.154112 17 H 3.473095 2.171789 2.732897 4.233274 5.258063 18 H 2.777114 2.168066 2.778379 4.135435 5.207943 19 C 3.082732 2.609754 3.969764 5.193792 6.535002 20 H 4.114452 3.539568 4.727100 6.075635 7.323733 21 H 2.883233 2.981268 4.408986 5.458735 6.860507 22 H 3.343858 2.805773 4.247712 5.344092 6.736378 23 O 2.350427 1.440327 2.468553 3.108092 4.497753 24 H 3.203953 1.964607 2.660240 3.498014 4.698719 25 H 1.092750 2.171309 3.522851 3.997371 5.494690 26 H 1.096078 2.181751 2.791130 3.144143 4.428428 27 H 1.092030 2.176142 2.871653 2.663483 4.130169 6 7 8 9 10 6 H 0.000000 7 H 1.768758 0.000000 8 H 1.763917 1.770562 0.000000 9 H 2.536935 3.088283 2.511731 0.000000 10 H 2.419376 2.545873 3.069864 1.755936 0.000000 11 H 3.802274 2.654427 3.354709 3.053166 2.449631 12 C 4.048389 3.277474 2.776983 2.838971 3.476272 13 H 3.744004 2.762508 2.249256 3.270511 3.769180 14 H 5.107202 4.161503 3.809927 3.822090 4.344215 15 H 4.163172 3.830894 2.835933 2.626976 3.785646 16 C 6.048752 5.242413 5.461511 4.263460 4.165013 17 H 6.246339 5.336468 5.355680 4.527988 4.697567 18 H 6.104561 5.074801 5.633504 4.699412 4.208375 19 C 7.355765 6.699993 6.855811 5.332150 5.296281 20 H 8.209883 7.397097 7.582719 6.276871 6.230854 21 H 7.585660 6.998006 7.329044 5.629018 5.339414 22 H 7.512821 7.064882 6.966046 5.257187 5.533546 23 O 5.173255 5.090044 4.671173 2.751296 3.518142 24 H 5.475464 5.274102 4.660974 3.154217 4.124736 25 H 5.993187 5.806131 6.122979 4.046948 3.637480 26 H 4.928652 4.486692 5.236441 3.643790 2.553447 27 H 4.437567 4.610153 4.838681 2.608883 2.164525 11 12 13 14 15 11 H 0.000000 12 C 2.149190 0.000000 13 H 2.456688 1.093534 0.000000 14 H 2.552776 1.094544 1.754048 0.000000 15 H 3.071907 1.097892 1.761928 1.775898 0.000000 16 C 2.667302 3.127612 4.043234 2.774055 3.670951 17 H 2.891662 2.710192 3.594805 2.027603 3.249812 18 H 2.426312 3.514094 4.225673 3.175417 4.286970 19 C 4.150504 4.506723 5.491229 4.076843 4.846033 20 H 4.779310 5.060943 5.983023 4.422745 5.464690 21 H 4.493252 5.229244 6.184069 4.936148 5.602943 22 H 4.680711 4.637785 5.699289 4.265956 4.725743 23 O 3.379313 2.930852 3.977708 3.180670 2.714211 24 H 3.581500 2.577759 3.647687 2.638609 2.217936 25 H 3.821533 4.741853 5.646849 4.929755 4.979313 26 H 2.673493 4.272834 4.921621 4.607944 4.801889 27 H 3.363825 4.219191 4.964390 4.786689 4.340332 16 17 18 19 20 16 C 0.000000 17 H 1.097397 0.000000 18 H 1.098483 1.750792 0.000000 19 C 1.534059 2.144258 2.169706 0.000000 20 H 2.173651 2.406482 2.556280 1.095835 0.000000 21 H 2.197741 3.069403 2.495870 1.094745 1.764050 22 H 2.176963 2.565324 3.079532 1.094720 1.774670 23 O 2.453573 2.755183 3.386780 2.979797 3.925449 24 H 2.568983 2.462926 3.574527 3.151930 3.907996 25 H 2.709914 3.732227 3.054681 2.666919 3.710534 26 H 2.845041 3.818465 2.649644 3.534332 4.432536 27 H 3.483495 4.315092 3.805047 4.033043 5.101364 21 22 23 24 25 21 H 0.000000 22 H 1.768294 0.000000 23 O 3.478123 2.606715 0.000000 24 H 3.895996 2.711005 0.970381 0.000000 25 H 2.197455 2.841818 2.641426 3.495803 0.000000 26 H 3.198679 4.063551 3.324787 4.084871 1.775906 27 H 3.841935 4.091973 2.545535 3.473409 1.759109 26 27 26 H 0.000000 27 H 1.778272 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 -0.810404 -1.731595 -0.174145 2 6 0 -0.632634 -0.227762 0.067610 3 6 0 0.789873 0.274268 -0.372559 4 6 0 1.922767 -0.666251 0.098376 5 6 0 3.340727 -0.216092 -0.278752 6 1 0 4.069114 -0.993518 -0.021013 7 1 0 3.426793 -0.028684 -1.357060 8 1 0 3.643230 0.697722 0.243058 9 1 0 1.848535 -0.783960 1.187768 10 1 0 1.764461 -1.661254 -0.330981 11 1 0 0.792396 0.275072 -1.473969 12 6 0 1.064148 1.716797 0.096572 13 1 0 1.987273 2.101305 -0.345934 14 1 0 0.269095 2.414829 -0.183905 15 1 0 1.188328 1.758701 1.186613 16 6 0 -1.737838 0.565492 -0.681458 17 1 0 -1.573283 1.638745 -0.522303 18 1 0 -1.613609 0.401627 -1.760522 19 6 0 -3.178317 0.240147 -0.266120 20 1 0 -3.874971 0.961359 -0.708139 21 1 0 -3.491217 -0.756609 -0.593285 22 1 0 -3.286277 0.282925 0.822423 23 8 0 -0.791867 -0.072507 1.490665 24 1 0 -0.785741 0.878404 1.683975 25 1 0 -1.831743 -2.037931 0.064869 26 1 0 -0.606718 -1.988888 -1.219947 27 1 0 -0.140671 -2.309813 0.465894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7702501 0.9294069 0.8387598 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 511.6494611845 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= 2.62D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003181 0.000211 -0.000142 Ang= 0.37 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) = -390.916083926 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 -0.000005112 -0.000002231 0.000024842 2 6 0.000169541 0.000215593 -0.000080635 3 6 -0.000060567 -0.000080978 0.000007533 4 6 0.000011875 -0.000012481 0.000005351 5 6 -0.000025562 0.000010519 -0.000021787 6 1 0.000009117 -0.000007589 -0.000001248 7 1 0.000011342 -0.000005597 0.000010712 8 1 0.000003265 -0.000008323 -0.000002781 9 1 0.000026353 -0.000002140 0.000005396 10 1 -0.000025840 -0.000000661 -0.000023173 11 1 0.000006649 -0.000006283 0.000019884 12 6 0.000037630 -0.000019813 -0.000045475 13 1 -0.000011653 0.000008244 0.000015120 14 1 -0.000070741 0.000011666 -0.000017151 15 1 -0.000022267 0.000027855 0.000035249 16 6 -0.000020686 -0.000084583 -0.000011620 17 1 0.000064905 0.000016252 0.000055378 18 1 -0.000011590 0.000025077 0.000041851 19 6 0.000010996 -0.000032507 0.000002112 20 1 -0.000000024 0.000013926 -0.000002036 21 1 0.000023237 -0.000004179 -0.000035239 22 1 -0.000002732 0.000017654 0.000002080 23 8 -0.000151123 -0.000115438 0.000054497 24 1 0.000044122 0.000022260 -0.000030184 25 1 -0.000017644 0.000012137 -0.000020972 26 1 -0.000022935 0.000012454 0.000009148 27 1 0.000029444 -0.000010834 0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215593 RMS 0.000046590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137732 RMS 0.000031503 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= 1.36D-06 DEPred=-7.40D-07 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.15D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00038 0.00167 0.00249 0.00297 0.00325 Eigenvalues --- 0.00366 0.00433 0.01119 0.03212 0.03314 Eigenvalues --- 0.03429 0.04682 0.04710 0.04821 0.04924 Eigenvalues --- 0.05161 0.05272 0.05325 0.05379 0.05465 Eigenvalues --- 0.05495 0.05538 0.05551 0.05653 0.07154 Eigenvalues --- 0.07456 0.08506 0.08943 0.11850 0.12531 Eigenvalues --- 0.14140 0.15545 0.15888 0.15998 0.16000 Eigenvalues --- 0.16001 0.16011 0.16027 0.16034 0.16094 Eigenvalues --- 0.16137 0.16425 0.16648 0.17382 0.18000 Eigenvalues --- 0.20787 0.24663 0.24774 0.26618 0.27025 Eigenvalues --- 0.28427 0.28812 0.28900 0.29516 0.30780 Eigenvalues --- 0.31291 0.31508 0.31919 0.32050 0.32078 Eigenvalues --- 0.32103 0.32159 0.32205 0.32222 0.32233 Eigenvalues --- 0.32275 0.32347 0.32401 0.32615 0.33124 Eigenvalues --- 0.33584 0.35944 0.36217 0.38286 0.59264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.44619710D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62121 -1.41010 2.66847 -0.76452 -0.11506 Iteration 1 RMS(Cart)= 0.02900958 RMS(Int)= 0.00036276 Iteration 2 RMS(Cart)= 0.00047326 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 -0.00002 0.00028 -0.00007 0.00021 2.89807 R2 2.06500 0.00003 -0.00018 0.00005 -0.00013 2.06487 R3 2.07129 -0.00001 0.00000 0.00001 0.00000 2.07129 R4 2.06364 0.00002 -0.00006 0.00003 -0.00003 2.06361 R5 2.96952 -0.00009 -0.00006 -0.00012 -0.00018 2.96935 R6 2.93476 -0.00007 -0.00039 -0.00020 -0.00059 2.93417 R7 2.72182 0.00014 0.00038 0.00059 0.00096 2.72279 R8 2.92133 0.00003 0.00042 -0.00003 0.00038 2.92171 R9 2.08137 -0.00001 0.00005 0.00009 0.00014 2.08151 R10 2.91300 -0.00002 -0.00037 0.00003 -0.00034 2.91266 R11 2.90027 0.00000 -0.00001 -0.00009 -0.00010 2.90018 R12 2.07538 -0.00001 -0.00031 0.00002 -0.00028 2.07510 R13 2.06961 0.00002 -0.00008 0.00002 -0.00006 2.06955 R14 2.07127 0.00001 0.00002 0.00004 0.00006 2.07133 R15 2.07464 0.00000 0.00001 0.00004 0.00004 2.07468 R16 2.06910 0.00000 0.00001 0.00004 0.00006 2.06915 R17 2.06648 0.00000 -0.00006 0.00001 -0.00004 2.06644 R18 2.06839 0.00004 -0.00047 0.00004 -0.00043 2.06796 R19 2.07472 -0.00001 0.00049 0.00006 0.00055 2.07526 R20 2.07378 0.00006 0.00004 -0.00003 0.00002 2.07380 R21 2.07583 0.00000 0.00011 0.00011 0.00022 2.07605 R22 2.89895 -0.00002 0.00005 -0.00003 0.00002 2.89897 R23 2.07083 0.00001 0.00002 0.00002 0.00003 2.07086 R24 2.06877 0.00003 -0.00011 0.00007 -0.00004 2.06873 R25 2.06872 -0.00001 0.00013 0.00002 0.00015 2.06887 R26 1.83375 -0.00003 0.00000 -0.00005 -0.00005 1.83370 A1 1.92707 0.00002 0.00065 0.00006 0.00071 1.92778 A2 1.93808 -0.00001 -0.00051 -0.00020 -0.00071 1.93737 A3 1.93452 -0.00001 0.00019 -0.00009 0.00010 1.93462 A4 1.89291 -0.00001 0.00029 -0.00004 0.00025 1.89317 A5 1.87191 0.00001 -0.00050 0.00010 -0.00040 1.87151 A6 1.89753 0.00001 -0.00013 0.00018 0.00005 1.89758 A7 1.95420 0.00002 -0.00284 0.00011 -0.00273 1.95147 A8 1.92024 0.00003 0.00241 -0.00026 0.00215 1.92238 A9 1.82209 -0.00001 0.00068 -0.00026 0.00041 1.82250 A10 1.92403 -0.00003 0.00197 0.00018 0.00215 1.92617 A11 1.92026 0.00001 0.00064 0.00028 0.00092 1.92118 A12 1.92071 -0.00002 -0.00300 -0.00007 -0.00307 1.91764 A13 1.96459 0.00002 -0.00265 0.00022 -0.00242 1.96217 A14 1.85711 0.00002 -0.00050 -0.00012 -0.00062 1.85649 A15 1.95497 -0.00010 0.00218 0.00026 0.00243 1.95740 A16 1.87905 -0.00003 0.00016 -0.00018 -0.00002 1.87903 A17 1.92435 0.00011 0.00193 0.00004 0.00197 1.92632 A18 1.87889 -0.00001 -0.00126 -0.00027 -0.00153 1.87736 A19 2.00839 0.00002 0.00105 -0.00002 0.00103 2.00942 A20 1.89426 0.00001 -0.00007 0.00003 -0.00004 1.89422 A21 1.90433 -0.00002 -0.00063 -0.00002 -0.00065 1.90368 A22 1.91519 -0.00002 0.00050 0.00018 0.00068 1.91587 A23 1.87936 0.00000 -0.00054 -0.00010 -0.00064 1.87872 A24 1.85640 0.00000 -0.00044 -0.00007 -0.00051 1.85589 A25 1.92639 0.00000 -0.00033 -0.00003 -0.00036 1.92604 A26 1.94319 0.00002 0.00037 -0.00004 0.00032 1.94351 A27 1.96378 0.00000 0.00033 0.00019 0.00052 1.96430 A28 1.87543 -0.00001 -0.00011 0.00000 -0.00011 1.87532 A29 1.87161 -0.00001 -0.00031 -0.00012 -0.00042 1.87119 A30 1.87965 -0.00001 0.00001 -0.00002 0.00000 1.87964 A31 1.93488 0.00003 -0.00025 0.00001 -0.00024 1.93465 A32 1.97096 -0.00008 -0.00102 -0.00002 -0.00104 1.96992 A33 1.93692 0.00007 0.00180 0.00023 0.00203 1.93896 A34 1.86006 0.00002 0.00051 0.00001 0.00051 1.86058 A35 1.86801 -0.00002 -0.00097 -0.00017 -0.00114 1.86687 A36 1.88834 -0.00002 -0.00013 -0.00008 -0.00021 1.88813 A37 1.89957 0.00000 -0.00246 0.00024 -0.00222 1.89735 A38 1.89350 0.00004 0.00237 -0.00016 0.00221 1.89571 A39 2.01454 -0.00007 0.00010 -0.00025 -0.00015 2.01439 A40 1.84564 -0.00003 0.00037 -0.00003 0.00034 1.84599 A41 1.88489 0.00007 -0.00063 0.00011 -0.00052 1.88437 A42 1.91826 0.00000 0.00021 0.00012 0.00033 1.91858 A43 1.92641 0.00001 0.00006 0.00002 0.00008 1.92648 A44 1.96121 -0.00004 -0.00012 -0.00005 -0.00017 1.96104 A45 1.93214 0.00001 -0.00079 -0.00010 -0.00089 1.93125 A46 1.87233 0.00001 0.00003 0.00001 0.00003 1.87236 A47 1.88880 -0.00001 -0.00034 0.00010 -0.00023 1.88857 A48 1.88027 0.00001 0.00120 0.00002 0.00122 1.88149 A49 1.87733 -0.00008 -0.00050 -0.00042 -0.00093 1.87640 D1 -3.06254 0.00001 -0.00383 0.00070 -0.00313 -3.06567 D2 -0.91656 0.00000 -0.00156 0.00082 -0.00074 -0.91730 D3 1.14380 -0.00001 -0.00353 0.00047 -0.00307 1.14074 D4 -0.96224 0.00000 -0.00336 0.00056 -0.00281 -0.96505 D5 1.18374 -0.00001 -0.00110 0.00068 -0.00041 1.18333 D6 -3.03908 -0.00002 -0.00307 0.00033 -0.00274 -3.04182 D7 1.14888 0.00000 -0.00374 0.00059 -0.00315 1.14573 D8 -2.98832 -0.00001 -0.00147 0.00071 -0.00076 -2.98908 D9 -0.92796 -0.00003 -0.00344 0.00036 -0.00309 -0.93104 D10 -0.78273 0.00003 -0.03291 0.00001 -0.03290 -0.81563 D11 1.27149 0.00001 -0.03448 -0.00017 -0.03465 1.23684 D12 -2.96293 -0.00005 -0.03513 -0.00043 -0.03556 -2.99848 D13 -2.92656 0.00000 -0.03543 0.00014 -0.03529 -2.96185 D14 -0.87234 -0.00002 -0.03699 -0.00004 -0.03703 -0.90938 D15 1.17642 -0.00008 -0.03764 -0.00030 -0.03794 1.13848 D16 1.23518 0.00004 -0.03338 -0.00008 -0.03346 1.20172 D17 -2.99379 0.00002 -0.03495 -0.00025 -0.03520 -3.02899 D18 -0.94502 -0.00004 -0.03560 -0.00051 -0.03611 -0.98113 D19 -3.10983 0.00001 -0.02914 0.00098 -0.02815 -3.13798 D20 -1.10950 -0.00001 -0.02873 0.00099 -0.02775 -1.13725 D21 1.05147 -0.00003 -0.02650 0.00083 -0.02567 1.02580 D22 -0.94622 0.00003 -0.02973 0.00107 -0.02866 -0.97488 D23 1.05410 0.00001 -0.02932 0.00107 -0.02825 1.02585 D24 -3.06811 0.00000 -0.02709 0.00092 -0.02617 -3.09428 D25 1.17495 0.00001 -0.02961 0.00149 -0.02813 1.14682 D26 -3.10791 -0.00001 -0.02921 0.00149 -0.02772 -3.13563 D27 -0.94694 -0.00002 -0.02697 0.00133 -0.02564 -0.97257 D28 -3.03394 -0.00001 0.00008 -0.00187 -0.00178 -3.03572 D29 1.14952 -0.00004 0.00273 -0.00199 0.00074 1.15026 D30 -0.97390 0.00001 0.00181 -0.00235 -0.00054 -0.97444 D31 -3.12274 0.00000 -0.00198 -0.00121 -0.00319 -3.12593 D32 -0.96961 0.00000 -0.00063 -0.00097 -0.00160 -0.97121 D33 1.04638 0.00000 -0.00153 -0.00105 -0.00257 1.04380 D34 1.11923 -0.00001 0.00003 -0.00107 -0.00104 1.11819 D35 -3.01082 -0.00001 0.00138 -0.00083 0.00055 -3.01027 D36 -0.99483 -0.00001 0.00048 -0.00091 -0.00043 -0.99526 D37 -0.92589 -0.00003 0.00040 -0.00067 -0.00027 -0.92616 D38 1.22725 -0.00003 0.00174 -0.00042 0.00132 1.22857 D39 -3.03995 -0.00004 0.00085 -0.00051 0.00034 -3.03961 D40 -2.99000 0.00005 -0.02710 0.00079 -0.02630 -3.01630 D41 -0.90409 0.00004 -0.02731 0.00080 -0.02651 -0.93060 D42 1.21973 0.00001 -0.02689 0.00085 -0.02604 1.19369 D43 1.09091 0.00001 -0.02674 0.00027 -0.02647 1.06443 D44 -3.10637 0.00001 -0.02696 0.00028 -0.02668 -3.13305 D45 -0.98255 -0.00002 -0.02653 0.00033 -0.02621 -1.00876 D46 -0.95431 0.00000 -0.02726 0.00062 -0.02664 -0.98095 D47 1.13159 0.00000 -0.02748 0.00063 -0.02685 1.10475 D48 -3.02777 -0.00004 -0.02705 0.00068 -0.02637 -3.05414 D49 -3.01801 0.00001 0.00290 -0.00004 0.00286 -3.01515 D50 -0.93676 0.00001 0.00278 -0.00008 0.00270 -0.93406 D51 1.17526 0.00001 0.00330 0.00000 0.00330 1.17856 D52 1.12320 -0.00001 0.00184 -0.00020 0.00164 1.12483 D53 -3.07873 -0.00001 0.00172 -0.00025 0.00147 -3.07726 D54 -0.96671 -0.00001 0.00224 -0.00017 0.00207 -0.96464 D55 -0.89041 0.00000 0.00239 -0.00015 0.00223 -0.88817 D56 1.19085 0.00000 0.00227 -0.00020 0.00207 1.19292 D57 -2.98032 0.00000 0.00279 -0.00012 0.00267 -2.97765 D58 2.96629 0.00001 -0.00710 0.00034 -0.00676 2.95953 D59 -1.22777 0.00000 -0.00711 0.00033 -0.00678 -1.23455 D60 0.87543 0.00000 -0.00621 0.00026 -0.00596 0.86948 D61 0.83652 0.00001 -0.00349 0.00011 -0.00338 0.83314 D62 2.92564 0.00001 -0.00350 0.00011 -0.00339 2.92225 D63 -1.25434 0.00000 -0.00260 0.00003 -0.00257 -1.25691 D64 -1.16898 0.00001 -0.00370 0.00003 -0.00367 -1.17265 D65 0.92014 0.00001 -0.00371 0.00002 -0.00369 0.91646 D66 3.02335 0.00001 -0.00281 -0.00005 -0.00286 3.02049 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.118260 0.001800 NO RMS Displacement 0.028992 0.001200 NO Predicted change in Energy=-2.376069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014376 -0.112274 0.022208 2 6 0 0.000647 0.027913 1.549319 3 6 0 1.453410 0.034989 2.148023 4 6 0 2.336564 -1.092838 1.566238 5 6 0 3.764406 -1.156640 2.125274 6 1 0 4.357665 -1.894127 1.572469 7 1 0 4.273610 -0.188405 2.032742 8 1 0 3.789406 -1.446283 3.180923 9 1 0 1.829891 -2.053015 1.731026 10 1 0 2.410380 -0.965795 0.480980 11 1 0 1.904560 0.996672 1.856645 12 6 0 1.447631 -0.028464 3.688017 13 1 0 2.457053 0.105005 4.086790 14 1 0 0.826246 0.748773 4.143336 15 1 0 1.089719 -1.004463 4.042032 16 6 0 -0.759671 1.317575 1.961092 17 1 0 -0.752049 1.396418 3.055634 18 1 0 -0.197847 2.187853 1.595187 19 6 0 -2.217494 1.400960 1.490805 20 1 0 -2.727064 2.241850 1.974680 21 1 0 -2.298301 1.550552 0.409364 22 1 0 -2.757696 0.482710 1.742963 23 8 0 -0.718388 -1.132683 2.009766 24 1 0 -0.838436 -1.040496 2.968243 25 1 0 -0.999927 -0.037499 -0.377236 26 1 0 0.627674 0.670574 -0.438668 27 1 0 0.408072 -1.086506 -0.275062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533593 0.000000 3 C 2.571303 1.571311 0.000000 4 C 2.956027 2.590922 1.546102 0.000000 5 C 4.424513 3.987577 2.600231 1.534707 0.000000 6 H 4.943932 4.762182 3.533758 2.174155 1.096100 7 H 4.710533 4.305659 2.831382 2.188098 1.097874 8 H 5.099796 4.380649 2.952614 2.200654 1.094949 9 H 3.159530 2.776583 2.162264 1.098095 2.168242 10 H 2.584532 2.817022 2.167116 1.095159 2.138577 11 H 2.857922 2.158200 1.101486 2.153374 2.857961 12 C 3.936928 2.582822 1.541311 2.534766 3.013701 13 H 4.747074 3.532511 2.184266 2.793301 2.673662 14 H 4.287684 2.816057 2.209999 3.509135 4.041777 15 H 4.255743 2.909553 2.190890 2.773443 3.294097 16 C 2.530393 1.552697 2.564702 3.943688 5.159067 17 H 3.473505 2.169872 2.746142 4.237244 5.270868 18 H 2.794617 2.169526 2.768953 4.145722 5.212108 19 C 3.070488 2.609374 3.971567 5.192703 6.536589 20 H 4.107254 3.538764 4.730395 6.076783 7.328819 21 H 2.874606 2.983805 4.403999 5.459657 6.857818 22 H 3.316533 2.802284 4.254168 5.335267 6.735834 23 O 2.351291 1.440836 2.469672 3.087238 4.484347 24 H 3.204374 1.964410 2.661200 3.471164 4.680838 25 H 1.092683 2.171874 3.521512 4.002874 5.496717 26 H 1.096080 2.181345 2.788688 3.170106 4.444276 27 H 1.092014 2.176302 2.867373 2.666366 4.126925 6 7 8 9 10 6 H 0.000000 7 H 1.768729 0.000000 8 H 1.763691 1.770601 0.000000 9 H 2.537721 3.088619 2.511976 0.000000 10 H 2.417657 2.546356 3.069572 1.755457 0.000000 11 H 3.801999 2.654772 3.357735 3.053187 2.449405 12 C 4.052719 3.278974 2.784109 2.841609 3.477148 13 H 3.732380 2.757731 2.236572 3.255765 3.761736 14 H 5.105408 4.149364 3.811145 3.831000 4.343049 15 H 4.191624 3.852318 2.867930 2.643495 3.798253 16 C 6.054187 5.254239 5.460861 4.256717 4.177766 17 H 6.255929 5.367981 5.359241 4.507726 4.712733 18 H 6.116842 5.082517 5.623139 4.702673 4.241438 19 C 7.355065 6.704790 6.859019 5.326253 5.295138 20 H 8.213492 7.410731 7.584308 6.266663 6.238064 21 H 7.584228 6.989231 7.329580 5.636884 5.339364 22 H 7.503785 7.069203 6.975191 5.241755 5.513600 23 O 5.151441 5.080574 4.667993 2.723680 3.486292 24 H 5.447599 5.266330 4.650464 3.110606 4.092293 25 H 5.996015 5.800082 6.130487 4.063857 3.637095 26 H 4.953301 4.487601 5.251578 3.683861 2.588724 27 H 4.434513 4.590744 4.848370 2.641988 2.143690 11 12 13 14 15 11 H 0.000000 12 C 2.147932 0.000000 13 H 2.464522 1.093511 0.000000 14 H 2.540309 1.094318 1.754185 0.000000 15 H 3.073178 1.098181 1.761398 1.775814 0.000000 16 C 2.685520 3.109063 4.041811 2.756966 3.625247 17 H 2.941929 2.696070 3.609621 2.023254 3.182659 18 H 2.430511 3.464043 4.194620 3.100449 4.223240 19 C 4.157958 4.506011 5.501820 4.089697 4.820008 20 H 4.797535 5.051527 5.991843 4.422483 5.420361 21 H 4.479448 5.222535 6.182756 4.934389 5.585970 22 H 4.691878 4.661471 5.729729 4.321715 4.722288 23 O 3.381931 2.954229 3.991156 3.236957 2.723196 24 H 3.593011 2.601612 3.663818 2.711732 2.207283 25 H 3.807332 4.745198 5.647879 4.938492 4.983128 26 H 2.646741 4.265033 4.913885 4.586971 4.805820 27 H 3.335159 4.231564 4.964250 4.802641 4.371347 16 17 18 19 20 16 C 0.000000 17 H 1.097405 0.000000 18 H 1.098598 1.751119 0.000000 19 C 1.534070 2.143884 2.170039 0.000000 20 H 2.173730 2.404974 2.558099 1.095852 0.000000 21 H 2.197617 3.068778 2.494842 1.094725 1.764070 22 H 2.176392 2.565266 3.079315 1.094799 1.774599 23 O 2.451089 2.737029 3.386562 2.989312 3.927274 24 H 2.565357 2.440010 3.566213 3.169437 3.915083 25 H 2.713250 3.728560 3.079931 2.653528 3.702694 26 H 2.846434 3.826308 2.668368 3.514444 4.421247 27 H 3.484769 4.313274 3.819214 4.024844 5.095917 21 22 23 24 25 21 H 0.000000 22 H 1.769129 0.000000 23 O 3.501024 2.615236 0.000000 24 H 3.923341 2.739531 0.970355 0.000000 25 H 2.196912 2.802787 2.641301 3.496328 0.000000 26 H 3.170939 4.031816 3.325425 4.084640 1.776014 27 H 3.840179 4.069024 2.547840 3.474900 1.758782 26 27 26 H 0.000000 27 H 1.778291 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 -0.818415 -1.724411 -0.215694 2 6 0 -0.632038 -0.228193 0.064492 3 6 0 0.790468 0.275105 -0.373894 4 6 0 1.921767 -0.663222 0.105831 5 6 0 3.341416 -0.218058 -0.270666 6 1 0 4.067216 -0.996374 -0.008224 7 1 0 3.430214 -0.035470 -1.349602 8 1 0 3.645868 0.696987 0.247905 9 1 0 1.844160 -0.774732 1.195489 10 1 0 1.763306 -1.660572 -0.317911 11 1 0 0.795988 0.269250 -1.475351 12 6 0 1.062147 1.721239 0.084936 13 1 0 1.999785 2.093676 -0.336838 14 1 0 0.279808 2.420227 -0.226341 15 1 0 1.157413 1.777937 1.177507 16 6 0 -1.739463 0.591837 -0.651069 17 1 0 -1.581867 1.656831 -0.438352 18 1 0 -1.611054 0.482047 -1.736599 19 6 0 -3.179195 0.238482 -0.256503 20 1 0 -3.878459 0.978737 -0.661403 21 1 0 -3.486637 -0.741088 -0.636431 22 1 0 -3.288682 0.224436 0.832717 23 8 0 -0.780222 -0.109385 1.492755 24 1 0 -0.766569 0.836232 1.710033 25 1 0 -1.838259 -2.033889 0.025338 26 1 0 -0.626024 -1.953588 -1.270140 27 1 0 -0.144560 -2.322241 0.401568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7705216 0.9299669 0.8383171 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 511.6259643895 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= 2.64D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007073 -0.000445 0.000308 Ang= -0.81 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) = -390.916085941 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000002779 -0.000007187 0.000015994 2 6 0.000043900 0.000042863 -0.000049119 3 6 -0.000023955 -0.000003366 0.000015324 4 6 -0.000014199 -0.000015283 -0.000019833 5 6 0.000010262 -0.000010288 0.000002834 6 1 0.000002674 0.000005547 0.000001573 7 1 0.000001330 -0.000014031 0.000013707 8 1 -0.000015571 -0.000003143 -0.000012589 9 1 0.000013350 0.000001025 0.000000408 10 1 -0.000004089 -0.000002127 0.000002394 11 1 -0.000012614 -0.000013174 0.000012349 12 6 0.000001174 -0.000019842 0.000000183 13 1 -0.000010712 -0.000001435 0.000005672 14 1 -0.000002751 -0.000028517 0.000000782 15 1 -0.000010709 0.000003512 0.000008049 16 6 -0.000002655 -0.000013847 0.000001230 17 1 -0.000001409 0.000010136 -0.000008321 18 1 -0.000025339 -0.000011611 0.000021032 19 6 0.000008081 -0.000013794 -0.000010722 20 1 0.000002427 0.000005768 -0.000000817 21 1 0.000003485 -0.000001752 0.000002828 22 1 -0.000000630 0.000020431 -0.000011886 23 8 0.000010872 0.000056452 -0.000000200 24 1 0.000008987 -0.000008907 0.000027408 25 1 0.000006480 0.000011216 -0.000009255 26 1 -0.000005085 -0.000001564 -0.000002672 27 1 0.000013919 0.000012920 -0.000006355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056452 RMS 0.000015291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055674 RMS 0.000013524 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= -2.01D-06 DEPred=-2.38D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 8.4090D-02 4.7154D-01 Trust test= 8.48D-01 RLast= 1.57D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00020 0.00183 0.00245 0.00293 0.00318 Eigenvalues --- 0.00358 0.00379 0.01015 0.03274 0.03403 Eigenvalues --- 0.03528 0.04695 0.04748 0.04805 0.05128 Eigenvalues --- 0.05164 0.05299 0.05327 0.05377 0.05473 Eigenvalues --- 0.05512 0.05542 0.05551 0.05673 0.07364 Eigenvalues --- 0.07644 0.08701 0.08954 0.12012 0.12535 Eigenvalues --- 0.14678 0.15532 0.15871 0.15999 0.16000 Eigenvalues --- 0.16009 0.16011 0.16024 0.16056 0.16113 Eigenvalues --- 0.16141 0.16514 0.16607 0.17444 0.17942 Eigenvalues --- 0.20897 0.24541 0.24973 0.25888 0.27836 Eigenvalues --- 0.28558 0.28865 0.28915 0.30609 0.30981 Eigenvalues --- 0.31190 0.31844 0.32016 0.32052 0.32086 Eigenvalues --- 0.32113 0.32157 0.32207 0.32221 0.32256 Eigenvalues --- 0.32269 0.32364 0.32483 0.32740 0.33539 Eigenvalues --- 0.35088 0.35380 0.36861 0.39434 0.59604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.64909968D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91620 0.89939 -2.55917 1.99759 -0.25401 Iteration 1 RMS(Cart)= 0.01907133 RMS(Int)= 0.00015801 Iteration 2 RMS(Cart)= 0.00021155 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89807 0.00000 0.00016 -0.00001 0.00015 2.89822 R2 2.06487 0.00000 -0.00012 0.00000 -0.00012 2.06475 R3 2.07129 -0.00001 -0.00001 -0.00001 -0.00002 2.07127 R4 2.06361 0.00000 -0.00005 0.00000 -0.00005 2.06355 R5 2.96935 -0.00004 0.00000 -0.00005 -0.00005 2.96930 R6 2.93417 -0.00001 -0.00031 0.00001 -0.00030 2.93387 R7 2.72279 -0.00004 0.00021 -0.00007 0.00014 2.72292 R8 2.92171 0.00003 0.00032 0.00003 0.00034 2.92205 R9 2.08151 -0.00002 0.00002 -0.00001 0.00001 2.08152 R10 2.91266 0.00001 -0.00025 0.00004 -0.00020 2.91245 R11 2.90018 0.00000 0.00000 0.00001 0.00001 2.90018 R12 2.07510 -0.00001 -0.00021 0.00000 -0.00021 2.07489 R13 2.06955 0.00000 -0.00007 -0.00001 -0.00007 2.06948 R14 2.07133 0.00000 0.00000 -0.00001 0.00000 2.07133 R15 2.07468 -0.00001 0.00000 -0.00001 -0.00002 2.07466 R16 2.06915 -0.00002 -0.00001 -0.00002 -0.00003 2.06912 R17 2.06644 0.00000 -0.00005 -0.00001 -0.00006 2.06638 R18 2.06796 -0.00002 -0.00033 -0.00002 -0.00035 2.06762 R19 2.07526 0.00000 0.00032 0.00000 0.00032 2.07558 R20 2.07380 -0.00001 0.00002 -0.00001 0.00001 2.07381 R21 2.07605 -0.00003 0.00004 -0.00004 0.00000 2.07605 R22 2.89897 0.00000 0.00003 -0.00003 0.00001 2.89898 R23 2.07086 0.00000 0.00001 0.00000 0.00002 2.07088 R24 2.06873 -0.00001 -0.00009 -0.00002 -0.00010 2.06863 R25 2.06887 -0.00001 0.00008 -0.00001 0.00007 2.06894 R26 1.83370 0.00003 0.00002 0.00003 0.00005 1.83376 A1 1.92778 0.00001 0.00047 -0.00002 0.00045 1.92823 A2 1.93737 0.00001 -0.00034 0.00001 -0.00034 1.93704 A3 1.93462 0.00000 0.00011 0.00004 0.00015 1.93477 A4 1.89317 -0.00001 0.00018 -0.00003 0.00015 1.89331 A5 1.87151 0.00000 -0.00032 0.00004 -0.00028 1.87123 A6 1.89758 -0.00001 -0.00011 -0.00003 -0.00014 1.89744 A7 1.95147 -0.00001 -0.00184 0.00004 -0.00180 1.94967 A8 1.92238 -0.00002 0.00161 -0.00002 0.00159 1.92397 A9 1.82250 0.00003 0.00044 -0.00003 0.00041 1.82291 A10 1.92617 0.00006 0.00144 0.00015 0.00159 1.92776 A11 1.92118 -0.00004 0.00038 -0.00007 0.00030 1.92148 A12 1.91764 -0.00002 -0.00214 -0.00008 -0.00222 1.91542 A13 1.96217 -0.00002 -0.00180 -0.00004 -0.00185 1.96032 A14 1.85649 0.00000 -0.00030 0.00004 -0.00026 1.85623 A15 1.95740 0.00000 0.00145 0.00002 0.00147 1.95887 A16 1.87903 0.00000 0.00010 0.00003 0.00013 1.87916 A17 1.92632 0.00001 0.00131 -0.00010 0.00121 1.92753 A18 1.87736 0.00000 -0.00085 0.00006 -0.00079 1.87657 A19 2.00942 0.00001 0.00074 -0.00004 0.00070 2.01012 A20 1.89422 0.00001 -0.00006 0.00002 -0.00004 1.89418 A21 1.90368 -0.00001 -0.00043 0.00009 -0.00035 1.90333 A22 1.91587 -0.00001 0.00028 -0.00004 0.00025 1.91612 A23 1.87872 0.00000 -0.00035 0.00002 -0.00033 1.87839 A24 1.85589 0.00000 -0.00025 -0.00005 -0.00031 1.85558 A25 1.92604 0.00001 -0.00022 0.00004 -0.00018 1.92586 A26 1.94351 0.00001 0.00030 0.00000 0.00030 1.94381 A27 1.96430 -0.00002 0.00015 -0.00004 0.00011 1.96441 A28 1.87532 -0.00001 -0.00008 0.00000 -0.00008 1.87524 A29 1.87119 0.00001 -0.00018 0.00000 -0.00018 1.87101 A30 1.87964 0.00000 0.00001 -0.00001 0.00000 1.87964 A31 1.93465 0.00000 -0.00016 -0.00001 -0.00017 1.93448 A32 1.96992 0.00000 -0.00069 0.00006 -0.00063 1.96929 A33 1.93896 0.00001 0.00122 0.00002 0.00124 1.94020 A34 1.86058 0.00000 0.00031 -0.00003 0.00028 1.86086 A35 1.86687 0.00000 -0.00063 -0.00002 -0.00065 1.86622 A36 1.88813 -0.00002 -0.00010 -0.00002 -0.00012 1.88801 A37 1.89735 0.00002 -0.00163 0.00007 -0.00156 1.89579 A38 1.89571 0.00002 0.00166 -0.00002 0.00163 1.89734 A39 2.01439 -0.00003 -0.00001 -0.00006 -0.00007 2.01432 A40 1.84599 -0.00001 0.00025 0.00006 0.00032 1.84630 A41 1.88437 0.00001 -0.00041 -0.00003 -0.00044 1.88392 A42 1.91858 0.00000 0.00011 0.00000 0.00011 1.91869 A43 1.92648 0.00000 0.00003 -0.00003 0.00000 1.92648 A44 1.96104 0.00000 -0.00010 0.00003 -0.00007 1.96098 A45 1.93125 0.00001 -0.00050 0.00003 -0.00046 1.93079 A46 1.87236 0.00000 0.00003 0.00001 0.00004 1.87240 A47 1.88857 0.00000 -0.00023 0.00001 -0.00023 1.88835 A48 1.88149 -0.00001 0.00080 -0.00005 0.00074 1.88223 A49 1.87640 0.00000 -0.00035 0.00007 -0.00029 1.87612 D1 -3.06567 -0.00003 -0.00230 -0.00053 -0.00283 -3.06850 D2 -0.91730 0.00002 -0.00059 -0.00033 -0.00092 -0.91822 D3 1.14074 0.00000 -0.00207 -0.00044 -0.00251 1.13823 D4 -0.96505 -0.00003 -0.00199 -0.00057 -0.00257 -0.96761 D5 1.18333 0.00002 -0.00028 -0.00037 -0.00065 1.18268 D6 -3.04182 0.00000 -0.00176 -0.00049 -0.00225 -3.04407 D7 1.14573 -0.00003 -0.00228 -0.00058 -0.00287 1.14286 D8 -2.98908 0.00002 -0.00057 -0.00038 -0.00095 -2.99003 D9 -0.93104 0.00000 -0.00205 -0.00050 -0.00255 -0.93359 D10 -0.81563 0.00001 -0.02114 -0.00023 -0.02137 -0.83701 D11 1.23684 0.00000 -0.02220 -0.00018 -0.02238 1.21446 D12 -2.99848 0.00001 -0.02262 -0.00008 -0.02270 -3.02118 D13 -2.96185 0.00001 -0.02295 -0.00033 -0.02329 -2.98514 D14 -0.90938 0.00000 -0.02401 -0.00029 -0.02430 -0.93367 D15 1.13848 0.00000 -0.02443 -0.00019 -0.02461 1.11387 D16 1.20172 0.00002 -0.02147 -0.00028 -0.02175 1.17997 D17 -3.02899 0.00002 -0.02252 -0.00024 -0.02276 -3.05175 D18 -0.98113 0.00002 -0.02295 -0.00013 -0.02308 -1.00421 D19 -3.13798 0.00000 -0.01991 0.00023 -0.01968 3.12552 D20 -1.13725 0.00001 -0.01960 0.00033 -0.01927 -1.15652 D21 1.02580 0.00000 -0.01813 0.00026 -0.01787 1.00793 D22 -0.97488 0.00001 -0.02014 0.00037 -0.01977 -0.99465 D23 1.02585 0.00002 -0.01983 0.00046 -0.01936 1.00649 D24 -3.09428 0.00001 -0.01836 0.00040 -0.01796 -3.11224 D25 1.14682 -0.00002 -0.02014 0.00032 -0.01982 1.12701 D26 -3.13563 -0.00001 -0.01982 0.00041 -0.01941 3.12815 D27 -0.97257 -0.00002 -0.01835 0.00035 -0.01800 -0.99058 D28 -3.03572 -0.00001 0.00055 -0.00116 -0.00060 -3.03633 D29 1.15026 0.00000 0.00229 -0.00115 0.00113 1.15139 D30 -0.97444 -0.00003 0.00164 -0.00124 0.00040 -0.97403 D31 -3.12593 0.00000 -0.00039 0.00007 -0.00033 -3.12626 D32 -0.97121 -0.00001 0.00046 0.00001 0.00046 -0.97074 D33 1.04380 0.00000 -0.00011 0.00000 -0.00011 1.04369 D34 1.11819 0.00001 0.00093 0.00002 0.00095 1.11914 D35 -3.01027 0.00000 0.00178 -0.00004 0.00174 -3.00853 D36 -0.99526 0.00000 0.00122 -0.00005 0.00117 -0.99409 D37 -0.92616 0.00000 0.00118 -0.00002 0.00116 -0.92500 D38 1.22857 -0.00001 0.00202 -0.00008 0.00195 1.23051 D39 -3.03961 -0.00001 0.00146 -0.00008 0.00138 -3.03824 D40 -3.01630 0.00000 -0.01787 0.00009 -0.01777 -3.03407 D41 -0.93060 0.00000 -0.01804 0.00009 -0.01795 -0.94855 D42 1.19369 -0.00001 -0.01777 0.00011 -0.01765 1.17604 D43 1.06443 0.00001 -0.01760 0.00021 -0.01739 1.04704 D44 -3.13305 0.00001 -0.01778 0.00020 -0.01757 3.13256 D45 -1.00876 0.00001 -0.01750 0.00023 -0.01727 -1.02603 D46 -0.98095 0.00000 -0.01794 0.00019 -0.01775 -0.99870 D47 1.10475 0.00000 -0.01812 0.00018 -0.01793 1.08681 D48 -3.05414 0.00000 -0.01784 0.00021 -0.01763 -3.07178 D49 -3.01515 0.00000 0.00223 0.00028 0.00251 -3.01264 D50 -0.93406 0.00001 0.00218 0.00031 0.00248 -0.93158 D51 1.17856 0.00000 0.00251 0.00027 0.00278 1.18134 D52 1.12483 0.00000 0.00155 0.00031 0.00186 1.12669 D53 -3.07726 0.00000 0.00150 0.00034 0.00184 -3.07543 D54 -0.96464 0.00000 0.00183 0.00030 0.00213 -0.96251 D55 -0.88817 0.00000 0.00190 0.00038 0.00228 -0.88590 D56 1.19292 0.00001 0.00184 0.00041 0.00225 1.19517 D57 -2.97765 0.00000 0.00218 0.00037 0.00255 -2.97510 D58 2.95953 0.00001 -0.00463 0.00058 -0.00405 2.95547 D59 -1.23455 0.00000 -0.00464 0.00059 -0.00405 -1.23860 D60 0.86948 0.00000 -0.00404 0.00057 -0.00347 0.86601 D61 0.83314 0.00000 -0.00220 0.00056 -0.00164 0.83150 D62 2.92225 0.00000 -0.00222 0.00057 -0.00164 2.92061 D63 -1.25691 0.00000 -0.00161 0.00055 -0.00106 -1.25797 D64 -1.17265 0.00001 -0.00233 0.00050 -0.00183 -1.17448 D65 0.91646 0.00001 -0.00235 0.00052 -0.00183 0.91463 D66 3.02049 0.00000 -0.00174 0.00049 -0.00125 3.01923 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.076884 0.001800 NO RMS Displacement 0.019061 0.001200 NO Predicted change in Energy=-3.227602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015209 -0.100529 0.020552 2 6 0 0.001659 0.027211 1.548837 3 6 0 1.455773 0.036846 2.144148 4 6 0 2.332130 -1.101338 1.571846 5 6 0 3.761923 -1.165798 2.125803 6 1 0 4.350006 -1.910382 1.576998 7 1 0 4.274732 -0.200520 2.022973 8 1 0 3.790135 -1.446613 3.183739 9 1 0 1.821642 -2.057243 1.748527 10 1 0 2.402485 -0.986378 0.485051 11 1 0 1.909268 0.993332 1.839584 12 6 0 1.455544 -0.006773 3.684735 13 1 0 2.469378 0.110313 4.077329 14 1 0 0.852900 0.789458 4.131914 15 1 0 1.078852 -0.970113 4.054128 16 6 0 -0.767067 1.307348 1.973904 17 1 0 -0.774797 1.363772 3.069838 18 1 0 -0.203089 2.186483 1.633359 19 6 0 -2.218750 1.396033 1.485914 20 1 0 -2.737944 2.224261 1.981278 21 1 0 -2.285515 1.569181 0.407088 22 1 0 -2.758584 0.470566 1.711201 23 8 0 -0.710556 -1.140962 2.000873 24 1 0 -0.829694 -1.056889 2.960237 25 1 0 -0.999773 -0.030801 -0.377904 26 1 0 0.622049 0.690921 -0.434114 27 1 0 0.416518 -1.069029 -0.285047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533674 0.000000 3 C 2.569777 1.571285 0.000000 4 C 2.962473 2.589448 1.546284 0.000000 5 C 4.427724 3.986947 2.600965 1.534710 0.000000 6 H 4.948591 4.760586 3.534111 2.174030 1.096100 7 H 4.707783 4.305324 2.831529 2.188308 1.097865 8 H 5.105659 4.381507 2.954766 2.200726 1.094934 9 H 3.174559 2.774376 2.162310 1.097984 2.168341 10 H 2.588353 2.814777 2.166992 1.095120 2.138301 11 H 2.844796 2.157983 1.101490 2.153633 2.859387 12 C 3.938221 2.583988 1.541204 2.535897 3.015459 13 H 4.746033 3.534092 2.184028 2.786464 2.666005 14 H 4.289183 2.824520 2.209319 3.509583 4.038554 15 H 4.261132 2.903702 2.191817 2.783820 3.309925 16 C 2.531730 1.552537 2.565965 3.945686 5.162487 17 H 3.473676 2.168576 2.755553 4.239544 5.279370 18 H 2.806996 2.170604 2.762910 4.152215 5.215517 19 C 3.062280 2.609186 3.972755 5.191797 6.537652 20 H 4.102310 3.538285 4.732713 6.077243 7.332234 21 H 2.868915 2.985369 4.400303 5.459942 6.856063 22 H 3.298238 2.800334 4.258681 5.329697 6.735473 23 O 2.351788 1.440908 2.469968 3.073039 4.474292 24 H 3.204720 1.964298 2.661882 3.453510 4.668092 25 H 1.092620 2.172226 3.520658 4.006139 5.498229 26 H 1.096070 2.181167 2.787534 3.187545 4.456388 27 H 1.091985 2.176461 2.864262 2.668082 4.124718 6 7 8 9 10 6 H 0.000000 7 H 1.768668 0.000000 8 H 1.763562 1.770581 0.000000 9 H 2.538428 3.088752 2.511507 0.000000 10 H 2.416396 2.547172 3.069251 1.755136 0.000000 11 H 3.802330 2.656000 3.361212 3.053191 2.448933 12 C 4.055144 3.278233 2.788271 2.843827 3.477685 13 H 3.724463 2.752508 2.228659 3.246718 3.756549 14 H 5.103575 4.139640 3.811351 3.837017 4.342166 15 H 4.209600 3.864132 2.887159 2.655068 3.806650 16 C 6.057702 5.262681 5.460411 4.251197 4.186158 17 H 6.261969 5.388940 5.361887 4.493406 4.722228 18 H 6.125207 5.089250 5.616841 4.703404 4.263177 19 C 7.354538 6.708407 6.860754 5.321545 5.294660 20 H 8.215702 7.420170 7.585318 6.259015 6.242668 21 H 7.583283 6.984251 7.329278 5.640846 5.339878 22 H 7.497932 7.072135 6.980664 5.231604 5.501160 23 O 5.136240 5.073265 4.663562 2.704676 3.465925 24 H 5.428728 5.259942 4.641622 3.081968 4.071670 25 H 5.997883 5.797708 6.134578 4.072905 3.637744 26 H 4.970816 4.491552 5.262573 3.708820 2.613073 27 H 4.432540 4.578982 4.853487 2.662022 2.131654 11 12 13 14 15 11 H 0.000000 12 C 2.147244 0.000000 13 H 2.470009 1.093480 0.000000 14 H 2.532243 1.094135 1.754200 0.000000 15 H 3.073909 1.098350 1.761086 1.775724 0.000000 16 C 2.698039 3.097395 4.041270 2.747637 3.594660 17 H 2.975727 2.689035 3.620892 2.026632 3.138767 18 H 2.434787 3.430682 4.174392 3.051158 4.179426 19 C 4.162665 4.505897 5.508815 4.099303 4.802973 20 H 4.809557 5.046248 5.998200 4.424710 5.391537 21 H 4.469882 5.217482 6.181259 4.932742 5.573857 22 H 4.698787 4.677773 5.749776 4.359399 4.721311 23 O 3.383002 2.968798 3.998667 3.272958 2.728924 24 H 3.600163 2.617241 3.673435 2.759157 2.201516 25 H 3.798502 4.747019 5.648364 4.944055 4.984566 26 H 2.630225 4.259860 4.909464 4.572921 4.807497 27 H 3.315974 4.238765 4.963406 4.811854 4.390548 16 17 18 19 20 16 C 0.000000 17 H 1.097413 0.000000 18 H 1.098599 1.751335 0.000000 19 C 1.534074 2.143562 2.170124 0.000000 20 H 2.173739 2.404028 2.558899 1.095860 0.000000 21 H 2.197533 3.068338 2.494253 1.094671 1.764057 22 H 2.176087 2.564980 3.079121 1.094835 1.774490 23 O 2.449111 2.724060 3.385924 2.996027 3.928793 24 H 2.562497 2.423762 3.559873 3.181184 3.919914 25 H 2.715841 3.725905 3.097779 2.644915 3.697605 26 H 2.847486 3.831656 2.681791 3.500548 4.413026 27 H 3.485814 4.311960 3.829171 4.019636 5.092408 21 22 23 24 25 21 H 0.000000 22 H 1.769593 0.000000 23 O 3.516464 2.622090 0.000000 24 H 3.941348 2.759316 0.970382 0.000000 25 H 2.197563 2.776535 2.640963 3.496422 0.000000 26 H 3.151649 4.009940 3.325777 4.084607 1.776049 27 H 3.839294 4.054212 2.549686 3.476357 1.758528 26 27 26 H 0.000000 27 H 1.778170 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 -0.824037 -1.719126 -0.242223 2 6 0 -0.631676 -0.228381 0.062463 3 6 0 0.790728 0.275499 -0.375493 4 6 0 1.920816 -0.661721 0.109804 5 6 0 3.341816 -0.219157 -0.264669 6 1 0 4.065801 -0.998431 -0.000070 7 1 0 3.433111 -0.037789 -1.343594 8 1 0 3.646989 0.695792 0.253613 9 1 0 1.840341 -0.770184 1.199450 10 1 0 1.762724 -1.660207 -0.311291 11 1 0 0.797831 0.265301 -1.476913 12 6 0 1.061182 1.723801 0.076817 13 1 0 2.008042 2.088272 -0.331002 14 1 0 0.287863 2.423413 -0.254320 15 1 0 1.137466 1.789994 1.170514 16 6 0 -1.740739 0.608724 -0.630073 17 1 0 -1.587864 1.666661 -0.381652 18 1 0 -1.609856 0.535355 -1.718378 19 6 0 -3.179866 0.237291 -0.250159 20 1 0 -3.880966 0.988947 -0.630134 21 1 0 -3.483540 -0.729417 -0.664357 22 1 0 -3.290459 0.185753 0.837856 23 8 0 -0.771717 -0.132974 1.493372 24 1 0 -0.753427 0.808910 1.726095 25 1 0 -1.842576 -2.030752 0.001265 26 1 0 -0.640166 -1.930068 -1.301971 27 1 0 -0.146930 -2.329334 0.359111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7711829 0.9303652 0.8380480 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 511.6250769158 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004606 -0.000341 0.000225 Ang= -0.53 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) = -390.916087508 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000004657 -0.000000313 -0.000002287 2 6 0.000017066 0.000001634 -0.000005458 3 6 -0.000008434 -0.000001685 0.000006581 4 6 0.000002715 -0.000010509 -0.000006082 5 6 0.000004143 -0.000005047 0.000001325 6 1 -0.000000120 0.000000620 0.000000756 7 1 0.000001879 -0.000005665 0.000010208 8 1 -0.000007599 -0.000006604 -0.000000763 9 1 0.000003103 0.000003465 -0.000003861 10 1 -0.000002334 0.000006279 0.000000242 11 1 -0.000005404 -0.000007605 0.000015894 12 6 0.000000409 -0.000004695 0.000001161 13 1 -0.000006750 -0.000009179 0.000005934 14 1 -0.000015681 -0.000019776 0.000000459 15 1 -0.000005524 -0.000005404 0.000003157 16 6 -0.000002162 -0.000005604 -0.000005112 17 1 0.000006283 0.000006933 -0.000006062 18 1 -0.000002928 0.000003019 0.000011794 19 6 0.000002255 -0.000002437 0.000003891 20 1 0.000002433 0.000003394 -0.000000206 21 1 0.000004558 0.000007418 -0.000005271 22 1 0.000001191 0.000007341 -0.000009681 23 8 -0.000022641 0.000017222 -0.000012278 24 1 0.000011797 -0.000002786 0.000001994 25 1 0.000007216 0.000010042 -0.000006318 26 1 0.000002390 0.000008615 0.000003060 27 1 0.000007482 0.000011329 -0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022641 RMS 0.000007414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015257 RMS 0.000004624 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.57D-06 DEPred=-3.23D-06 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.05D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00003 0.00240 0.00259 0.00298 0.00320 Eigenvalues --- 0.00366 0.00459 0.00976 0.03252 0.03424 Eigenvalues --- 0.03520 0.04695 0.04727 0.04814 0.05091 Eigenvalues --- 0.05156 0.05324 0.05327 0.05393 0.05471 Eigenvalues --- 0.05512 0.05542 0.05555 0.05658 0.07355 Eigenvalues --- 0.07573 0.08802 0.08947 0.12320 0.12521 Eigenvalues --- 0.15021 0.15496 0.15912 0.15992 0.16001 Eigenvalues --- 0.16003 0.16013 0.16024 0.16077 0.16117 Eigenvalues --- 0.16208 0.16282 0.16596 0.17153 0.18134 Eigenvalues --- 0.20700 0.24607 0.25007 0.25901 0.27897 Eigenvalues --- 0.28660 0.28824 0.28921 0.30234 0.30764 Eigenvalues --- 0.31051 0.31889 0.32033 0.32063 0.32108 Eigenvalues --- 0.32134 0.32154 0.32202 0.32220 0.32253 Eigenvalues --- 0.32260 0.32363 0.32454 0.32728 0.33727 Eigenvalues --- 0.33899 0.35090 0.36620 0.42524 0.60421 Eigenvalue 1 is 3.09D-05 Eigenvector: D15 D14 D18 D13 D12 1 0.23589 0.23209 0.22307 0.22191 0.22027 D17 D11 D16 D10 D22 1 0.21927 0.21646 0.20909 0.20628 0.18602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.21027390D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59661 0.54400 0.95463 -2.51044 1.41520 Iteration 1 RMS(Cart)= 0.01053775 RMS(Int)= 0.00004823 Iteration 2 RMS(Cart)= 0.00006383 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89822 0.00000 0.00008 0.00004 0.00012 2.89834 R2 2.06475 0.00000 -0.00006 -0.00001 -0.00006 2.06469 R3 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 R4 2.06355 0.00000 -0.00002 -0.00001 -0.00003 2.06352 R5 2.96930 -0.00001 0.00000 -0.00001 -0.00001 2.96929 R6 2.93387 0.00000 -0.00023 0.00009 -0.00014 2.93373 R7 2.72292 -0.00001 0.00028 -0.00020 0.00008 2.72300 R8 2.92205 0.00001 0.00016 0.00000 0.00017 2.92222 R9 2.08152 -0.00001 0.00004 -0.00004 0.00000 2.08152 R10 2.91245 0.00000 -0.00015 0.00004 -0.00011 2.91234 R11 2.90018 0.00000 -0.00002 0.00003 0.00001 2.90019 R12 2.07489 -0.00001 -0.00012 0.00000 -0.00012 2.07477 R13 2.06948 0.00000 -0.00003 -0.00001 -0.00004 2.06944 R14 2.07133 0.00000 0.00002 -0.00001 0.00000 2.07133 R15 2.07466 0.00000 0.00001 -0.00001 0.00000 2.07466 R16 2.06912 0.00000 0.00001 -0.00002 0.00000 2.06912 R17 2.06638 0.00000 -0.00002 -0.00001 -0.00003 2.06635 R18 2.06762 0.00000 -0.00017 -0.00001 -0.00018 2.06743 R19 2.07558 0.00000 0.00019 -0.00001 0.00018 2.07576 R20 2.07381 -0.00001 0.00001 0.00000 0.00001 2.07382 R21 2.07605 0.00000 0.00006 -0.00004 0.00003 2.07608 R22 2.89898 0.00000 0.00002 -0.00002 0.00000 2.89898 R23 2.07088 0.00000 0.00001 -0.00001 0.00000 2.07088 R24 2.06863 0.00000 -0.00002 -0.00002 -0.00004 2.06859 R25 2.06894 0.00000 0.00006 -0.00001 0.00005 2.06898 R26 1.83376 0.00001 -0.00002 0.00004 0.00002 1.83377 A1 1.92823 0.00000 0.00030 -0.00005 0.00025 1.92849 A2 1.93704 0.00000 -0.00025 0.00005 -0.00020 1.93683 A3 1.93477 0.00000 0.00002 0.00004 0.00006 1.93484 A4 1.89331 0.00000 0.00011 -0.00001 0.00010 1.89341 A5 1.87123 0.00000 -0.00017 0.00000 -0.00017 1.87106 A6 1.89744 0.00000 -0.00001 -0.00004 -0.00005 1.89740 A7 1.94967 0.00000 -0.00106 0.00005 -0.00101 1.94866 A8 1.92397 0.00000 0.00087 0.00000 0.00087 1.92484 A9 1.82291 0.00001 0.00020 0.00003 0.00023 1.82314 A10 1.92776 0.00000 0.00082 -0.00011 0.00072 1.92848 A11 1.92148 0.00000 0.00031 -0.00001 0.00030 1.92178 A12 1.91542 0.00000 -0.00122 0.00006 -0.00116 1.91426 A13 1.96032 0.00000 -0.00098 0.00004 -0.00094 1.95938 A14 1.85623 0.00000 -0.00021 0.00000 -0.00020 1.85603 A15 1.95887 -0.00001 0.00089 -0.00006 0.00083 1.95970 A16 1.87916 0.00000 0.00000 0.00004 0.00004 1.87920 A17 1.92753 0.00001 0.00080 -0.00010 0.00070 1.92823 A18 1.87657 0.00000 -0.00057 0.00008 -0.00049 1.87608 A19 2.01012 0.00001 0.00043 -0.00005 0.00038 2.01051 A20 1.89418 0.00000 -0.00004 0.00000 -0.00004 1.89414 A21 1.90333 -0.00001 -0.00029 0.00007 -0.00022 1.90311 A22 1.91612 0.00000 0.00021 -0.00001 0.00020 1.91632 A23 1.87839 0.00000 -0.00023 0.00003 -0.00020 1.87819 A24 1.85558 0.00000 -0.00013 -0.00004 -0.00017 1.85541 A25 1.92586 0.00000 -0.00015 0.00003 -0.00011 1.92575 A26 1.94381 0.00001 0.00016 -0.00003 0.00013 1.94395 A27 1.96441 -0.00001 0.00014 -0.00003 0.00011 1.96452 A28 1.87524 0.00000 -0.00005 0.00001 -0.00004 1.87520 A29 1.87101 0.00000 -0.00013 0.00003 -0.00010 1.87091 A30 1.87964 0.00000 0.00000 0.00000 0.00000 1.87964 A31 1.93448 0.00000 -0.00009 0.00000 -0.00009 1.93439 A32 1.96929 0.00000 -0.00042 0.00005 -0.00037 1.96892 A33 1.94020 0.00001 0.00075 -0.00007 0.00068 1.94087 A34 1.86086 0.00000 0.00019 0.00001 0.00020 1.86106 A35 1.86622 0.00000 -0.00039 0.00001 -0.00038 1.86584 A36 1.88801 -0.00001 -0.00006 0.00000 -0.00006 1.88794 A37 1.89579 0.00000 -0.00091 0.00002 -0.00089 1.89490 A38 1.89734 0.00001 0.00094 -0.00008 0.00086 1.89820 A39 2.01432 -0.00001 -0.00004 0.00004 0.00000 2.01432 A40 1.84630 -0.00001 0.00012 0.00003 0.00015 1.84646 A41 1.88392 0.00000 -0.00021 -0.00004 -0.00025 1.88367 A42 1.91869 0.00000 0.00009 0.00002 0.00011 1.91881 A43 1.92648 0.00000 0.00003 -0.00003 0.00001 1.92649 A44 1.96098 0.00000 -0.00008 0.00005 -0.00003 1.96095 A45 1.93079 0.00000 -0.00032 0.00003 -0.00029 1.93050 A46 1.87240 0.00000 0.00001 0.00000 0.00002 1.87241 A47 1.88835 0.00000 -0.00012 0.00001 -0.00011 1.88824 A48 1.88223 0.00000 0.00049 -0.00007 0.00042 1.88265 A49 1.87612 -0.00001 -0.00032 0.00010 -0.00022 1.87590 D1 -3.06850 0.00000 -0.00095 -0.00050 -0.00145 -3.06995 D2 -0.91822 0.00000 0.00000 -0.00061 -0.00061 -0.91883 D3 1.13823 0.00000 -0.00090 -0.00053 -0.00143 1.13680 D4 -0.96761 0.00000 -0.00078 -0.00052 -0.00129 -0.96890 D5 1.18268 0.00000 0.00017 -0.00062 -0.00046 1.18222 D6 -3.04407 0.00000 -0.00073 -0.00054 -0.00127 -3.04533 D7 1.14286 0.00000 -0.00094 -0.00050 -0.00144 1.14142 D8 -2.99003 0.00000 0.00001 -0.00061 -0.00061 -2.99064 D9 -0.93359 0.00000 -0.00089 -0.00053 -0.00142 -0.93501 D10 -0.83701 0.00001 -0.01199 0.00003 -0.01196 -0.84896 D11 1.21446 0.00001 -0.01266 0.00011 -0.01255 1.20192 D12 -3.02118 0.00000 -0.01299 0.00018 -0.01281 -3.03399 D13 -2.98514 0.00001 -0.01296 0.00009 -0.01288 -2.99802 D14 -0.93367 0.00001 -0.01363 0.00016 -0.01347 -0.94714 D15 1.11387 0.00000 -0.01396 0.00023 -0.01373 1.10014 D16 1.17997 0.00002 -0.01218 0.00009 -0.01209 1.16788 D17 -3.05175 0.00001 -0.01285 0.00017 -0.01268 -3.06443 D18 -1.00421 0.00001 -0.01318 0.00024 -0.01294 -1.01715 D19 3.12552 0.00000 -0.01129 0.00077 -0.01053 3.11499 D20 -1.15652 0.00000 -0.01114 0.00077 -0.01037 -1.16689 D21 1.00793 0.00000 -0.01030 0.00077 -0.00953 0.99840 D22 -0.99465 0.00001 -0.01146 0.00075 -0.01071 -1.00536 D23 1.00649 0.00000 -0.01130 0.00076 -0.01055 0.99594 D24 -3.11224 0.00000 -0.01047 0.00075 -0.00971 -3.12195 D25 1.12701 0.00000 -0.01133 0.00070 -0.01063 1.11637 D26 3.12815 0.00000 -0.01118 0.00071 -0.01047 3.11768 D27 -0.99058 0.00000 -0.01034 0.00071 -0.00963 -1.00021 D28 -3.03633 -0.00001 0.00041 -0.00114 -0.00073 -3.03706 D29 1.15139 -0.00001 0.00138 -0.00121 0.00017 1.15157 D30 -0.97403 -0.00001 0.00094 -0.00110 -0.00016 -0.97419 D31 -3.12626 0.00000 -0.00042 -0.00027 -0.00069 -3.12694 D32 -0.97074 0.00000 0.00014 -0.00032 -0.00018 -0.97092 D33 1.04369 0.00000 -0.00020 -0.00033 -0.00052 1.04317 D34 1.11914 0.00000 0.00039 -0.00032 0.00007 1.11921 D35 -3.00853 0.00000 0.00095 -0.00037 0.00057 -3.00795 D36 -0.99409 0.00000 0.00061 -0.00038 0.00023 -0.99386 D37 -0.92500 0.00000 0.00063 -0.00039 0.00025 -0.92476 D38 1.23051 0.00000 0.00119 -0.00044 0.00075 1.23127 D39 -3.03824 0.00000 0.00086 -0.00045 0.00041 -3.03783 D40 -3.03407 0.00001 -0.01011 0.00041 -0.00970 -3.04377 D41 -0.94855 0.00001 -0.01022 0.00046 -0.00976 -0.95831 D42 1.17604 0.00000 -0.01005 0.00044 -0.00961 1.16644 D43 1.04704 0.00000 -0.01012 0.00048 -0.00964 1.03741 D44 3.13256 0.00001 -0.01022 0.00053 -0.00969 3.12287 D45 -1.02603 0.00000 -0.01005 0.00051 -0.00954 -1.03557 D46 -0.99870 0.00000 -0.01022 0.00044 -0.00978 -1.00849 D47 1.08681 0.00000 -0.01032 0.00048 -0.00984 1.07698 D48 -3.07178 0.00000 -0.01015 0.00047 -0.00969 -3.08146 D49 -3.01264 0.00000 0.00117 0.00002 0.00120 -3.01144 D50 -0.93158 0.00000 0.00112 0.00004 0.00116 -0.93042 D51 1.18134 0.00000 0.00134 -0.00001 0.00133 1.18267 D52 1.12669 0.00000 0.00074 0.00007 0.00080 1.12750 D53 -3.07543 0.00000 0.00069 0.00008 0.00077 -3.07466 D54 -0.96251 0.00000 0.00091 0.00003 0.00094 -0.96157 D55 -0.88590 0.00000 0.00091 0.00010 0.00102 -0.88488 D56 1.19517 0.00000 0.00086 0.00012 0.00098 1.19615 D57 -2.97510 0.00000 0.00109 0.00007 0.00116 -2.97395 D58 2.95547 0.00000 -0.00284 0.00041 -0.00243 2.95304 D59 -1.23860 0.00000 -0.00285 0.00043 -0.00242 -1.24103 D60 0.86601 0.00000 -0.00251 0.00040 -0.00211 0.86389 D61 0.83150 0.00000 -0.00147 0.00038 -0.00109 0.83040 D62 2.92061 0.00000 -0.00148 0.00040 -0.00109 2.91952 D63 -1.25797 0.00000 -0.00114 0.00037 -0.00078 -1.25875 D64 -1.17448 0.00000 -0.00154 0.00035 -0.00120 -1.17568 D65 0.91463 0.00000 -0.00156 0.00037 -0.00119 0.91344 D66 3.01923 0.00000 -0.00122 0.00034 -0.00088 3.01836 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.041986 0.001800 NO RMS Displacement 0.010535 0.001200 NO Predicted change in Energy=-1.368431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015706 -0.094047 0.019523 2 6 0 0.002121 0.026609 1.548446 3 6 0 1.456928 0.037632 2.142025 4 6 0 2.329654 -1.106195 1.575211 5 6 0 3.760648 -1.170546 2.126083 6 1 0 4.345849 -1.919217 1.579760 7 1 0 4.275238 -0.206912 2.016935 8 1 0 3.790976 -1.445933 3.185384 9 1 0 1.817295 -2.059721 1.758807 10 1 0 2.397836 -0.998197 0.487584 11 1 0 1.911694 0.991162 1.830175 12 6 0 1.459662 0.005154 3.682824 13 1 0 2.475698 0.113228 4.072261 14 1 0 0.867362 0.811676 4.125113 15 1 0 1.072751 -0.950914 4.060741 16 6 0 -0.771022 1.301515 1.980887 17 1 0 -0.786974 1.345512 3.077306 18 1 0 -0.205862 2.185213 1.654355 19 6 0 -2.219305 1.393568 1.483506 20 1 0 -2.743672 2.214646 1.985288 21 1 0 -2.278561 1.579924 0.406466 22 1 0 -2.758814 0.464370 1.693832 23 8 0 -0.706521 -1.145673 1.995566 24 1 0 -0.824888 -1.066316 2.955436 25 1 0 -0.999578 -0.026960 -0.378523 26 1 0 0.619095 0.702116 -0.431483 27 1 0 0.421122 -1.059336 -0.290719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533737 0.000000 3 C 2.568944 1.571280 0.000000 4 C 2.966305 2.588702 1.546373 0.000000 5 C 4.429564 3.986650 2.601360 1.534713 0.000000 6 H 4.951335 4.759747 3.534298 2.173951 1.096100 7 H 4.705954 4.305061 2.831665 2.188407 1.097865 8 H 5.109103 4.382165 2.955899 2.200804 1.094932 9 H 3.183506 2.773425 2.162316 1.097921 2.168443 10 H 2.590581 2.813380 2.166893 1.095101 2.138140 11 H 2.837412 2.157824 1.101491 2.153742 2.859926 12 C 3.938861 2.584658 1.541143 2.536536 3.016662 13 H 4.745440 3.534929 2.183899 2.782728 2.662101 14 H 4.289700 2.829167 2.208930 3.509777 4.036884 15 H 4.264154 2.900591 2.192324 2.789584 3.319026 16 C 2.532486 1.552462 2.566540 3.946624 5.164127 17 H 3.473710 2.167853 2.760507 4.240346 5.283583 18 H 2.813680 2.171185 2.759493 4.155536 5.216978 19 C 3.058026 2.609123 3.973273 5.191364 6.538152 20 H 4.099813 3.538038 4.733814 6.077400 7.333862 21 H 2.866281 2.986372 4.398262 5.460481 6.855233 22 H 3.288329 2.799202 4.260923 5.326655 6.735219 23 O 2.352079 1.440950 2.470257 3.065390 4.469145 24 H 3.204917 1.964192 2.662146 3.443508 4.661098 25 H 1.092586 2.172436 3.520193 4.008193 5.499145 26 H 1.096066 2.181075 2.786835 3.197315 4.462888 27 H 1.091969 2.176550 2.862600 2.669530 4.123801 6 7 8 9 10 6 H 0.000000 7 H 1.768642 0.000000 8 H 1.763493 1.770581 0.000000 9 H 2.538776 3.088853 2.511428 0.000000 10 H 2.415757 2.547486 3.069109 1.754956 0.000000 11 H 3.802383 2.656427 3.362696 3.053177 2.448762 12 C 4.056618 3.278357 2.790721 2.844899 3.477994 13 H 3.720330 2.750491 2.224295 3.241492 3.753830 14 H 5.102594 4.134678 3.811484 3.840143 4.341614 15 H 4.219721 3.871254 2.898282 2.661334 3.811239 16 C 6.059405 5.267010 5.459955 4.248131 4.190500 17 H 6.264740 5.400038 5.362972 4.485117 4.726801 18 H 6.129436 5.092543 5.612841 4.703567 4.274892 19 C 7.354254 6.710080 6.861678 5.319318 5.294374 20 H 8.216725 7.424961 7.585624 6.254912 6.245045 21 H 7.583101 6.981310 7.329221 5.643747 5.340597 22 H 7.494713 7.073394 6.983819 5.226474 5.494104 23 O 5.128129 5.069483 4.661899 2.694659 3.454387 24 H 5.418158 5.256486 4.637152 3.065927 4.059666 25 H 5.999091 5.796058 6.137126 4.078612 3.638113 26 H 4.980480 4.493158 5.268460 3.723010 2.626722 27 H 4.431881 4.572320 4.856816 2.674066 2.125298 11 12 13 14 15 11 H 0.000000 12 C 2.146824 0.000000 13 H 2.473018 1.093467 0.000000 14 H 2.527763 1.094038 1.754243 0.000000 15 H 3.074233 1.098447 1.760906 1.775683 0.000000 16 C 2.704810 3.090808 4.040676 2.742618 3.577531 17 H 2.993945 2.685254 3.626774 2.029707 3.114369 18 H 2.437358 3.411937 4.162950 3.023749 4.154617 19 C 4.165005 4.505496 5.512166 4.104169 4.793368 20 H 4.815953 5.042965 6.001103 4.425691 5.375254 21 H 4.464508 5.214282 6.179986 4.931063 5.566881 22 H 4.702100 4.686418 5.760238 4.379601 4.720824 23 O 3.383558 2.977179 4.003000 3.292916 2.732891 24 H 3.603930 2.626082 3.678653 2.785446 2.199102 25 H 3.793471 4.747992 5.648599 4.946869 4.985510 26 H 2.620965 4.256739 4.906880 4.564670 4.808159 27 H 3.305229 4.242729 4.963042 4.816575 4.401316 16 17 18 19 20 16 C 0.000000 17 H 1.097417 0.000000 18 H 1.098613 1.751450 0.000000 19 C 1.534075 2.143380 2.170218 0.000000 20 H 2.173747 2.403448 2.559465 1.095863 0.000000 21 H 2.197496 3.068088 2.493930 1.094648 1.764052 22 H 2.175898 2.564871 3.079030 1.094859 1.774441 23 O 2.448082 2.717101 3.385541 2.999744 3.929610 24 H 2.561108 2.415203 3.556466 3.187791 3.922707 25 H 2.717333 3.724464 3.107457 2.640603 3.695168 26 H 2.848023 3.834395 2.689024 3.493108 4.408711 27 H 3.486405 4.311193 3.834518 4.017022 5.090686 21 22 23 24 25 21 H 0.000000 22 H 1.769863 0.000000 23 O 3.524972 2.625869 0.000000 24 H 3.951330 2.770328 0.970391 0.000000 25 H 2.198655 2.762422 2.640776 3.496579 0.000000 26 H 3.141515 3.997970 3.325981 4.084564 1.776080 27 H 3.839278 4.046247 2.550712 3.477084 1.758379 26 27 26 H 0.000000 27 H 1.778124 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 -0.827068 -1.716143 -0.256977 2 6 0 -0.631479 -0.228636 0.061483 3 6 0 0.790851 0.275744 -0.376126 4 6 0 1.920412 -0.660675 0.112219 5 6 0 3.342042 -0.219636 -0.261675 6 1 0 4.065122 -0.999269 0.004339 7 1 0 3.434432 -0.039498 -1.340712 8 1 0 3.647711 0.695544 0.255904 9 1 0 1.838608 -0.767164 1.201898 10 1 0 1.762417 -1.659901 -0.307104 11 1 0 0.798849 0.263145 -1.477516 12 6 0 1.060413 1.725292 0.072505 13 1 0 2.012177 2.085555 -0.327527 14 1 0 0.292063 2.424981 -0.269534 15 1 0 1.126244 1.796817 1.166642 16 6 0 -1.741238 0.617780 -0.618336 17 1 0 -1.590787 1.671285 -0.350355 18 1 0 -1.608839 0.564473 -1.707638 19 6 0 -3.180133 0.236933 -0.246954 20 1 0 -3.882045 0.994732 -0.612981 21 1 0 -3.481946 -0.722041 -0.680003 22 1 0 -3.291373 0.164630 0.839837 23 8 0 -0.767301 -0.146438 1.493660 24 1 0 -0.746134 0.793221 1.735015 25 1 0 -1.844893 -2.029095 -0.012359 26 1 0 -0.647719 -1.916746 -1.319498 27 1 0 -0.148283 -2.333113 0.335472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7711872 0.9305828 0.8379117 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 511.6204714199 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002579 -0.000175 0.000110 Ang= -0.30 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) = -390.916088421 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000003807 0.000003489 0.000000773 2 6 0.000007039 -0.000011197 0.000004803 3 6 0.000004850 -0.000001725 0.000000854 4 6 0.000006062 -0.000005423 -0.000001012 5 6 0.000000233 -0.000002462 0.000001128 6 1 -0.000000689 -0.000000888 0.000001029 7 1 0.000000950 -0.000003881 0.000010179 8 1 -0.000004777 -0.000007804 0.000001470 9 1 0.000003662 0.000000780 -0.000005868 10 1 -0.000004478 0.000006460 0.000000308 11 1 -0.000002793 -0.000005454 0.000017832 12 6 0.000000823 -0.000009292 0.000000826 13 1 -0.000009047 -0.000009849 0.000006951 14 1 -0.000025172 -0.000017999 0.000002714 15 1 -0.000003881 -0.000006612 0.000002592 16 6 -0.000005326 -0.000000297 -0.000010854 17 1 0.000014448 0.000009783 -0.000006990 18 1 0.000002570 0.000008005 0.000008984 19 6 0.000004929 -0.000002338 0.000010861 20 1 0.000002327 0.000002406 -0.000000096 21 1 0.000006582 0.000008142 -0.000011324 22 1 0.000000110 0.000005294 -0.000010671 23 8 -0.000026576 0.000007211 -0.000018100 24 1 0.000010247 -0.000001212 -0.000006679 25 1 0.000003428 0.000012027 -0.000003481 26 1 0.000001807 0.000012623 0.000006598 27 1 0.000008869 0.000010210 -0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026576 RMS 0.000008118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021039 RMS 0.000006212 Search for a local minimum. Step number 19 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.13D-07 DEPred=-1.37D-06 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 1.4142D-01 1.7293D-01 Trust test= 6.67D-01 RLast= 5.76D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00018 0.00156 0.00264 0.00272 0.00321 Eigenvalues --- 0.00326 0.00504 0.00889 0.02961 0.03352 Eigenvalues --- 0.03458 0.04415 0.04709 0.04717 0.04992 Eigenvalues --- 0.05149 0.05270 0.05329 0.05370 0.05471 Eigenvalues --- 0.05495 0.05506 0.05558 0.05577 0.07175 Eigenvalues --- 0.07659 0.08694 0.08977 0.11212 0.12458 Eigenvalues --- 0.12719 0.15462 0.15915 0.15976 0.16001 Eigenvalues --- 0.16006 0.16009 0.16037 0.16059 0.16075 Eigenvalues --- 0.16135 0.16193 0.16567 0.17229 0.18109 Eigenvalues --- 0.20577 0.21985 0.24669 0.25469 0.27958 Eigenvalues --- 0.28216 0.28854 0.28937 0.29317 0.30476 Eigenvalues --- 0.31072 0.31581 0.31926 0.32057 0.32089 Eigenvalues --- 0.32108 0.32123 0.32176 0.32213 0.32229 Eigenvalues --- 0.32259 0.32347 0.32407 0.32439 0.32977 Eigenvalues --- 0.33814 0.34142 0.36554 0.41713 0.61013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.71099935D-08. DidBck=T Rises=F RFO-DIIS coefs: -1.72412 3.30976 -0.49173 0.21058 -0.30449 Iteration 1 RMS(Cart)= 0.01903841 RMS(Int)= 0.00015666 Iteration 2 RMS(Cart)= 0.00020660 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89834 -0.00001 -0.00024 0.00008 -0.00016 2.89818 R2 2.06469 0.00000 0.00012 -0.00001 0.00011 2.06479 R3 2.07126 0.00000 0.00001 0.00000 0.00001 2.07128 R4 2.06352 0.00000 0.00006 -0.00002 0.00004 2.06356 R5 2.96929 0.00000 -0.00002 -0.00004 -0.00006 2.96923 R6 2.93373 0.00000 0.00022 0.00002 0.00024 2.93396 R7 2.72300 0.00000 -0.00010 -0.00004 -0.00014 2.72286 R8 2.92222 0.00001 -0.00028 0.00002 -0.00026 2.92197 R9 2.08152 -0.00001 0.00001 -0.00004 -0.00003 2.08149 R10 2.91234 0.00000 0.00021 -0.00002 0.00019 2.91252 R11 2.90019 0.00000 -0.00002 0.00003 0.00001 2.90020 R12 2.07477 0.00000 0.00022 -0.00002 0.00019 2.07496 R13 2.06944 0.00000 0.00006 0.00001 0.00007 2.06951 R14 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07132 R15 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R16 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R17 2.06635 0.00000 0.00004 0.00001 0.00005 2.06641 R18 2.06743 0.00000 0.00032 -0.00001 0.00031 2.06774 R19 2.07576 0.00000 -0.00033 -0.00001 -0.00033 2.07543 R20 2.07382 -0.00001 -0.00002 0.00001 -0.00001 2.07381 R21 2.07608 0.00000 -0.00006 -0.00002 -0.00008 2.07600 R22 2.89898 0.00000 0.00000 0.00001 0.00001 2.89899 R23 2.07088 0.00000 0.00000 0.00000 -0.00001 2.07088 R24 2.06859 0.00001 0.00007 0.00000 0.00006 2.06865 R25 2.06898 0.00000 -0.00009 -0.00001 -0.00010 2.06888 R26 1.83377 0.00000 -0.00003 0.00001 -0.00002 1.83376 A1 1.92849 0.00000 -0.00044 0.00009 -0.00036 1.92813 A2 1.93683 0.00000 0.00036 0.00003 0.00039 1.93723 A3 1.93484 0.00000 -0.00011 -0.00005 -0.00015 1.93468 A4 1.89341 0.00000 -0.00019 -0.00001 -0.00021 1.89320 A5 1.87106 0.00000 0.00032 -0.00003 0.00029 1.87135 A6 1.89740 0.00000 0.00006 -0.00003 0.00003 1.89743 A7 1.94866 0.00001 0.00181 -0.00001 0.00180 1.95046 A8 1.92484 -0.00001 -0.00157 0.00012 -0.00145 1.92339 A9 1.82314 0.00000 -0.00042 0.00010 -0.00033 1.82282 A10 1.92848 -0.00001 -0.00110 -0.00013 -0.00123 1.92725 A11 1.92178 0.00000 -0.00066 0.00002 -0.00064 1.92114 A12 1.91426 0.00001 0.00202 -0.00009 0.00192 1.91618 A13 1.95938 0.00001 0.00161 0.00007 0.00167 1.96105 A14 1.85603 0.00000 0.00041 -0.00005 0.00036 1.85639 A15 1.95970 -0.00002 -0.00148 0.00001 -0.00147 1.95824 A16 1.87920 -0.00001 -0.00004 -0.00003 -0.00008 1.87913 A17 1.92823 0.00001 -0.00128 0.00008 -0.00120 1.92703 A18 1.87608 0.00001 0.00091 -0.00009 0.00082 1.87690 A19 2.01051 0.00001 -0.00068 0.00003 -0.00065 2.00985 A20 1.89414 0.00000 0.00007 -0.00006 0.00001 1.89415 A21 1.90311 -0.00001 0.00043 -0.00004 0.00039 1.90351 A22 1.91632 0.00000 -0.00040 0.00000 -0.00040 1.91592 A23 1.87819 0.00000 0.00036 0.00002 0.00038 1.87857 A24 1.85541 0.00000 0.00030 0.00005 0.00035 1.85576 A25 1.92575 0.00000 0.00022 0.00000 0.00022 1.92597 A26 1.94395 0.00000 -0.00022 0.00003 -0.00019 1.94376 A27 1.96452 0.00000 -0.00022 -0.00004 -0.00025 1.96427 A28 1.87520 0.00000 0.00007 -0.00002 0.00005 1.87525 A29 1.87091 0.00000 0.00018 0.00003 0.00021 1.87112 A30 1.87964 0.00000 -0.00001 0.00000 -0.00001 1.87963 A31 1.93439 0.00001 0.00015 0.00001 0.00016 1.93455 A32 1.96892 -0.00001 0.00070 -0.00006 0.00064 1.96955 A33 1.94087 0.00001 -0.00119 0.00001 -0.00117 1.93970 A34 1.86106 0.00001 -0.00041 0.00005 -0.00036 1.86071 A35 1.86584 0.00000 0.00067 0.00001 0.00069 1.86653 A36 1.88794 -0.00001 0.00011 -0.00002 0.00009 1.88803 A37 1.89490 0.00000 0.00163 -0.00003 0.00160 1.89650 A38 1.89820 0.00000 -0.00150 0.00005 -0.00146 1.89674 A39 2.01432 -0.00001 -0.00006 0.00005 0.00000 2.01431 A40 1.84646 -0.00001 -0.00024 -0.00005 -0.00029 1.84616 A41 1.88367 0.00001 0.00044 -0.00003 0.00041 1.88409 A42 1.91881 0.00000 -0.00024 0.00000 -0.00024 1.91857 A43 1.92649 0.00000 -0.00002 -0.00002 -0.00003 1.92645 A44 1.96095 0.00000 0.00005 0.00004 0.00009 1.96104 A45 1.93050 0.00000 0.00053 -0.00001 0.00052 1.93103 A46 1.87241 0.00000 -0.00003 -0.00003 -0.00005 1.87236 A47 1.88824 0.00000 0.00019 0.00001 0.00020 1.88844 A48 1.88265 0.00000 -0.00075 0.00000 -0.00075 1.88190 A49 1.87590 -0.00002 0.00043 -0.00007 0.00037 1.87626 D1 -3.06995 0.00001 0.00258 -0.00001 0.00257 -3.06739 D2 -0.91883 0.00000 0.00132 -0.00010 0.00122 -0.91761 D3 1.13680 0.00000 0.00268 -0.00009 0.00259 1.13939 D4 -0.96890 0.00000 0.00228 0.00005 0.00233 -0.96658 D5 1.18222 -0.00001 0.00102 -0.00004 0.00098 1.18320 D6 -3.04533 0.00000 0.00238 -0.00003 0.00235 -3.04298 D7 1.14142 0.00000 0.00253 0.00000 0.00253 1.14395 D8 -2.99064 -0.00001 0.00127 -0.00008 0.00118 -2.98946 D9 -0.93501 0.00000 0.00264 -0.00008 0.00256 -0.93245 D10 -0.84896 0.00001 0.02142 0.00049 0.02191 -0.82705 D11 1.20192 0.00000 0.02249 0.00046 0.02295 1.22486 D12 -3.03399 0.00000 0.02303 0.00033 0.02336 -3.01063 D13 -2.99802 0.00002 0.02294 0.00044 0.02338 -2.97464 D14 -0.94714 0.00001 0.02401 0.00040 0.02442 -0.92272 D15 1.10014 0.00001 0.02456 0.00027 0.02483 1.12497 D16 1.16788 0.00001 0.02157 0.00062 0.02219 1.19007 D17 -3.06443 0.00001 0.02264 0.00059 0.02323 -3.04120 D18 -1.01715 0.00000 0.02319 0.00046 0.02364 -0.99351 D19 3.11499 0.00001 0.01858 -0.00005 0.01853 3.13352 D20 -1.16689 0.00000 0.01836 -0.00010 0.01826 -1.14863 D21 0.99840 0.00000 0.01680 -0.00002 0.01677 1.01518 D22 -1.00536 0.00001 0.01903 -0.00006 0.01897 -0.98640 D23 0.99594 0.00000 0.01881 -0.00011 0.01870 1.01464 D24 -3.12195 0.00000 0.01725 -0.00004 0.01721 -3.10474 D25 1.11637 0.00001 0.01882 -0.00018 0.01864 1.13501 D26 3.11768 0.00000 0.01860 -0.00023 0.01837 3.13606 D27 -1.00021 0.00000 0.01704 -0.00015 0.01688 -0.98333 D28 -3.03706 0.00000 0.00143 -0.00085 0.00058 -3.03648 D29 1.15157 -0.00001 -0.00013 -0.00091 -0.00104 1.15053 D30 -0.97419 -0.00001 0.00035 -0.00070 -0.00035 -0.97454 D31 -3.12694 0.00000 0.00161 0.00005 0.00166 -3.12528 D32 -0.97092 0.00000 0.00066 0.00002 0.00068 -0.97024 D33 1.04317 0.00000 0.00129 0.00003 0.00131 1.04448 D34 1.11921 0.00000 0.00024 0.00009 0.00033 1.11954 D35 -3.00795 0.00000 -0.00071 0.00007 -0.00065 -3.00860 D36 -0.99386 0.00000 -0.00009 0.00007 -0.00002 -0.99388 D37 -0.92476 -0.00001 -0.00012 0.00017 0.00005 -0.92470 D38 1.23127 -0.00001 -0.00107 0.00014 -0.00093 1.23034 D39 -3.03783 -0.00001 -0.00044 0.00015 -0.00030 -3.03812 D40 -3.04377 0.00001 0.01718 0.00058 0.01776 -3.02602 D41 -0.95831 0.00002 0.01724 0.00061 0.01784 -0.94046 D42 1.16644 0.00001 0.01700 0.00055 0.01755 1.18399 D43 1.03741 0.00000 0.01718 0.00042 0.01760 1.05501 D44 3.12287 0.00001 0.01724 0.00045 0.01769 3.14056 D45 -1.03557 0.00000 0.01701 0.00039 0.01740 -1.01817 D46 -1.00849 0.00000 0.01741 0.00047 0.01788 -0.99061 D47 1.07698 0.00001 0.01747 0.00050 0.01797 1.09494 D48 -3.08146 0.00000 0.01724 0.00044 0.01767 -3.06379 D49 -3.01144 0.00000 -0.00197 -0.00006 -0.00202 -3.01347 D50 -0.93042 0.00000 -0.00188 -0.00006 -0.00194 -0.93235 D51 1.18267 0.00000 -0.00220 -0.00006 -0.00227 1.18041 D52 1.12750 0.00000 -0.00125 0.00001 -0.00124 1.12625 D53 -3.07466 0.00000 -0.00116 0.00000 -0.00116 -3.07582 D54 -0.96157 0.00000 -0.00148 0.00000 -0.00149 -0.96306 D55 -0.88488 0.00000 -0.00159 -0.00007 -0.00166 -0.88654 D56 1.19615 0.00000 -0.00151 -0.00007 -0.00158 1.19457 D57 -2.97395 0.00000 -0.00183 -0.00008 -0.00191 -2.97585 D58 2.95304 0.00000 0.00453 -0.00009 0.00444 2.95749 D59 -1.24103 0.00000 0.00452 -0.00011 0.00441 -1.23662 D60 0.86389 0.00000 0.00397 -0.00009 0.00387 0.86777 D61 0.83040 0.00000 0.00212 -0.00007 0.00205 0.83246 D62 2.91952 0.00000 0.00211 -0.00009 0.00202 2.92154 D63 -1.25875 0.00000 0.00155 -0.00007 0.00149 -1.25726 D64 -1.17568 0.00000 0.00229 0.00001 0.00230 -1.17338 D65 0.91344 0.00000 0.00227 -0.00001 0.00226 0.91570 D66 3.01836 0.00000 0.00172 0.00001 0.00173 3.02009 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.076308 0.001800 NO RMS Displacement 0.019052 0.001200 NO Predicted change in Energy=-2.500254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014690 -0.105973 0.021484 2 6 0 0.001257 0.027740 1.549236 3 6 0 1.454810 0.036316 2.145834 4 6 0 2.334140 -1.097175 1.568923 5 6 0 3.762848 -1.162123 2.125642 6 1 0 4.353327 -1.903159 1.574618 7 1 0 4.274342 -0.195557 2.028548 8 1 0 3.789056 -1.447856 3.182308 9 1 0 1.825040 -2.054949 1.739638 10 1 0 2.406454 -0.976239 0.482886 11 1 0 1.907156 0.995200 1.847215 12 6 0 1.452361 -0.016343 3.686174 13 1 0 2.464322 0.108259 4.081321 14 1 0 0.841254 0.771296 4.137228 15 1 0 1.084258 -0.985497 4.048717 16 6 0 -0.763993 1.311979 1.968342 17 1 0 -0.765368 1.378200 3.063753 18 1 0 -0.201013 2.187412 1.616876 19 6 0 -2.218270 1.398139 1.487653 20 1 0 -2.733382 2.232033 1.977744 21 1 0 -2.290907 1.560779 0.407561 22 1 0 -2.758365 0.475812 1.724745 23 8 0 -0.713758 -1.137006 2.005577 24 1 0 -0.832805 -1.049193 2.964619 25 1 0 -1.000016 -0.034210 -0.377375 26 1 0 0.624295 0.681546 -0.436303 27 1 0 0.412702 -1.077071 -0.280174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533651 0.000000 3 C 2.570419 1.571248 0.000000 4 C 2.959205 2.590013 1.546238 0.000000 5 C 4.426242 3.987178 2.600712 1.534718 0.000000 6 H 4.946299 4.761253 3.534014 2.174111 1.096097 7 H 4.709667 4.305678 2.831481 2.188277 1.097863 8 H 5.102675 4.380837 2.953938 2.200629 1.094931 9 H 3.166689 2.774892 2.162279 1.098024 2.168233 10 H 2.586656 2.816034 2.167093 1.095140 2.138458 11 H 2.850843 2.158060 1.101476 2.153555 2.859223 12 C 3.937624 2.583438 1.541242 2.535445 3.014369 13 H 4.746458 3.533359 2.184125 2.789653 2.669217 14 H 4.288608 2.820669 2.209592 3.509428 4.039838 15 H 4.258655 2.906363 2.191432 2.779219 3.302160 16 C 2.531243 1.552587 2.565523 3.944869 5.161222 17 H 3.473710 2.169152 2.751802 4.238980 5.276176 18 H 2.802039 2.170178 2.765639 4.149436 5.214444 19 C 3.065634 2.609231 3.972314 5.192074 6.537258 20 H 4.104281 3.538471 4.731847 6.077050 7.330973 21 H 2.871044 2.984568 4.401815 5.459354 6.856671 22 H 3.305965 2.801265 4.256914 5.332183 6.735708 23 O 2.351657 1.440877 2.469624 3.079276 4.478286 24 H 3.204676 1.964370 2.661187 3.461186 4.672971 25 H 1.092642 2.172145 3.521041 4.004319 5.497468 26 H 1.096072 2.181285 2.788101 3.179363 4.451201 27 H 1.091990 2.176381 2.865508 2.666737 4.125368 6 7 8 9 10 6 H 0.000000 7 H 1.768671 0.000000 8 H 1.763625 1.770571 0.000000 9 H 2.538210 3.088671 2.511418 0.000000 10 H 2.416893 2.547065 3.069347 1.755301 0.000000 11 H 3.802440 2.656004 3.360438 3.053150 2.448931 12 C 4.053930 3.277715 2.786261 2.843203 3.477462 13 H 3.727963 2.753608 2.232631 3.251404 3.758752 14 H 5.104345 4.143360 3.811304 3.834570 4.342573 15 H 4.201201 3.857685 2.877564 2.650346 3.803083 16 C 6.056327 5.259383 5.460830 4.253422 4.182613 17 H 6.259863 5.380245 5.361290 4.500000 4.718550 18 H 6.121812 5.086927 5.620179 4.702934 4.253646 19 C 7.354727 6.707193 6.859993 5.323125 5.294837 20 H 8.214850 7.416466 7.585167 6.262117 6.240635 21 H 7.583319 6.986759 7.329192 5.638167 5.339226 22 H 7.500547 7.071210 6.978088 5.235702 5.506907 23 O 5.142769 5.076219 4.664403 2.712717 3.475652 24 H 5.436665 5.261927 4.644127 3.094553 4.081313 25 H 5.996793 5.799427 6.132288 4.067686 3.637514 26 H 4.962880 4.490840 5.257795 3.696607 2.601778 27 H 4.432967 4.584706 4.850364 2.651524 2.137165 11 12 13 14 15 11 H 0.000000 12 C 2.147517 0.000000 13 H 2.467453 1.093495 0.000000 14 H 2.535831 1.094201 1.754164 0.000000 15 H 3.073587 1.098270 1.761234 1.775727 0.000000 16 C 2.692593 3.102840 4.041737 2.751949 3.608655 17 H 2.961256 2.692672 3.616503 2.025319 3.158850 18 H 2.432859 3.445603 4.183345 3.073090 4.199182 19 C 4.160623 4.506416 5.506139 4.095591 4.811180 20 H 4.804309 5.049196 5.995963 4.424381 5.405164 21 H 4.473948 5.220026 6.182113 4.933977 5.579720 22 H 4.695940 4.671149 5.741516 4.343345 4.722502 23 O 3.382392 2.961818 3.994946 3.256319 2.725846 24 H 3.596598 2.609484 3.668483 2.737091 2.203283 25 H 3.802649 4.746252 5.648177 4.941736 4.983918 26 H 2.637909 4.262342 4.911546 4.579554 4.806871 27 H 3.324678 4.235322 4.963546 4.807656 4.381629 16 17 18 19 20 16 C 0.000000 17 H 1.097412 0.000000 18 H 1.098571 1.751220 0.000000 19 C 1.534081 2.143691 2.170017 0.000000 20 H 2.173725 2.404480 2.558341 1.095860 0.000000 21 H 2.197590 3.068543 2.494547 1.094681 1.764041 22 H 2.176243 2.565011 3.079165 1.094807 1.774526 23 O 2.449784 2.729224 3.386112 2.993119 3.928114 24 H 2.563676 2.430353 3.562469 3.176535 3.918234 25 H 2.714833 3.727107 3.090477 2.648414 3.699595 26 H 2.847298 3.829736 2.676623 3.506464 4.416518 27 H 3.485397 4.312546 3.825219 4.021678 5.093742 21 22 23 24 25 21 H 0.000000 22 H 1.769363 0.000000 23 O 3.509858 2.619250 0.000000 24 H 3.934026 2.751493 0.970383 0.000000 25 H 2.196933 2.787620 2.641319 3.496723 0.000000 26 H 3.159677 4.019309 3.325703 4.084711 1.775997 27 H 3.839367 4.060396 2.548954 3.475737 1.758630 26 27 26 H 0.000000 27 H 1.778168 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 -0.821594 -1.721459 -0.229951 2 6 0 -0.631852 -0.228108 0.063279 3 6 0 0.790562 0.275273 -0.375089 4 6 0 1.921047 -0.662743 0.107589 5 6 0 3.341616 -0.218820 -0.266944 6 1 0 4.066273 -0.997949 -0.003775 7 1 0 3.432235 -0.035906 -1.345663 8 1 0 3.646300 0.695673 0.252425 9 1 0 1.841473 -0.773107 1.197151 10 1 0 1.762935 -1.660496 -0.315282 11 1 0 0.796812 0.267043 -1.476516 12 6 0 1.061907 1.722546 0.080103 13 1 0 2.004621 2.090430 -0.334245 14 1 0 0.284555 2.422023 -0.241975 15 1 0 1.146948 1.784509 1.173321 16 6 0 -1.740399 0.601339 -0.639337 17 1 0 -1.585755 1.662555 -0.406489 18 1 0 -1.610722 0.512108 -1.726572 19 6 0 -3.179690 0.237361 -0.252860 20 1 0 -3.880200 0.983841 -0.643963 21 1 0 -3.484730 -0.735280 -0.651918 22 1 0 -3.289840 0.202412 0.835830 23 8 0 -0.775181 -0.121647 1.493052 24 1 0 -0.758518 0.822024 1.718552 25 1 0 -1.840651 -2.032121 0.012704 26 1 0 -0.634090 -1.940964 -1.287322 27 1 0 -0.145782 -2.325954 0.378577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7712412 0.9301966 0.8381588 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 511.6307308310 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= 2.65D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004708 0.000306 -0.000196 Ang= 0.54 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) = -390.916086704 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000001304 -0.000003442 0.000008610 2 6 0.000008436 -0.000002075 0.000001763 3 6 0.000009321 0.000003428 -0.000001556 4 6 0.000004587 -0.000005517 -0.000001647 5 6 0.000000316 -0.000002908 0.000002318 6 1 -0.000001636 -0.000001185 0.000000544 7 1 0.000000208 -0.000004008 0.000008128 8 1 -0.000005968 -0.000006030 0.000000696 9 1 0.000003540 -0.000002089 -0.000004685 10 1 -0.000005022 0.000004803 0.000003568 11 1 -0.000001128 -0.000003654 0.000011811 12 6 0.000002073 -0.000009439 0.000003022 13 1 -0.000007972 -0.000008889 0.000004081 14 1 -0.000019016 -0.000010924 0.000002026 15 1 -0.000004035 -0.000006086 0.000002929 16 6 -0.000005567 -0.000000307 -0.000013231 17 1 0.000010366 0.000002924 -0.000003525 18 1 0.000002359 0.000008390 0.000006981 19 6 0.000002407 0.000000609 0.000008283 20 1 0.000002214 0.000002604 0.000000586 21 1 0.000007640 0.000007266 -0.000008103 22 1 -0.000000123 0.000004529 -0.000006519 23 8 -0.000025892 0.000006202 -0.000022281 24 1 0.000009120 -0.000002249 -0.000004611 25 1 0.000003254 0.000009042 -0.000001666 26 1 0.000001411 0.000011451 0.000005353 27 1 0.000007804 0.000007554 -0.000002873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025892 RMS 0.000007063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016789 RMS 0.000004642 Search for a local minimum. Step number 20 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.72D-06 DEPred=-2.50D-06 R=-6.87D-01 Trust test=-6.87D-01 RLast= 1.04D-01 DXMaxT set to 7.07D-02 ITU= -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00013 0.00170 0.00234 0.00254 0.00288 Eigenvalues --- 0.00313 0.00360 0.00703 0.03152 0.03399 Eigenvalues --- 0.03548 0.04250 0.04640 0.04726 0.04912 Eigenvalues --- 0.05146 0.05261 0.05321 0.05370 0.05468 Eigenvalues --- 0.05503 0.05522 0.05556 0.05607 0.07067 Eigenvalues --- 0.07910 0.08617 0.08955 0.12273 0.12544 Eigenvalues --- 0.13657 0.15056 0.15640 0.15884 0.15993 Eigenvalues --- 0.16000 0.16014 0.16025 0.16042 0.16087 Eigenvalues --- 0.16130 0.16188 0.16563 0.17328 0.18316 Eigenvalues --- 0.20597 0.23349 0.25073 0.26106 0.27797 Eigenvalues --- 0.28306 0.28757 0.28847 0.29544 0.30553 Eigenvalues --- 0.31082 0.31747 0.31902 0.32046 0.32077 Eigenvalues --- 0.32106 0.32128 0.32172 0.32213 0.32245 Eigenvalues --- 0.32264 0.32334 0.32407 0.32511 0.33039 Eigenvalues --- 0.33635 0.35085 0.37148 0.38308 0.60493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.41400924D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05004 -1.86588 1.08219 -0.21619 -0.05016 Iteration 1 RMS(Cart)= 0.02211791 RMS(Int)= 0.00021348 Iteration 2 RMS(Cart)= 0.00028033 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89818 -0.00002 -0.00022 -0.00004 -0.00025 2.89793 R2 2.06479 0.00000 0.00013 0.00000 0.00012 2.06492 R3 2.07128 0.00000 0.00001 0.00000 0.00002 2.07129 R4 2.06356 0.00000 0.00005 0.00000 0.00005 2.06361 R5 2.96923 0.00000 -0.00008 -0.00001 -0.00009 2.96914 R6 2.93396 0.00000 0.00025 0.00001 0.00027 2.93423 R7 2.72286 0.00000 -0.00012 -0.00003 -0.00016 2.72271 R8 2.92197 0.00000 -0.00030 0.00003 -0.00027 2.92170 R9 2.08149 0.00000 -0.00002 0.00000 -0.00002 2.08147 R10 2.91252 0.00001 0.00022 0.00003 0.00024 2.91277 R11 2.90020 0.00000 0.00000 0.00000 0.00000 2.90020 R12 2.07496 0.00000 0.00023 0.00001 0.00024 2.07520 R13 2.06951 0.00000 0.00008 -0.00001 0.00007 2.06958 R14 2.07132 0.00000 -0.00001 0.00000 -0.00001 2.07132 R15 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 R16 2.06912 0.00000 0.00000 -0.00001 -0.00001 2.06911 R17 2.06641 0.00000 0.00006 -0.00001 0.00005 2.06646 R18 2.06774 0.00001 0.00036 0.00001 0.00037 2.06811 R19 2.07543 0.00000 -0.00039 0.00001 -0.00038 2.07505 R20 2.07381 0.00000 -0.00001 -0.00001 -0.00002 2.07379 R21 2.07600 0.00000 -0.00009 0.00001 -0.00009 2.07591 R22 2.89899 0.00000 0.00001 0.00000 0.00001 2.89901 R23 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R24 2.06865 0.00001 0.00007 0.00000 0.00007 2.06872 R25 2.06888 0.00000 -0.00012 0.00000 -0.00012 2.06877 R26 1.83376 0.00000 -0.00002 0.00000 -0.00002 1.83374 A1 1.92813 0.00000 -0.00042 0.00002 -0.00040 1.92773 A2 1.93723 0.00000 0.00045 -0.00001 0.00044 1.93767 A3 1.93468 0.00000 -0.00017 0.00000 -0.00017 1.93452 A4 1.89320 0.00000 -0.00025 -0.00001 -0.00026 1.89294 A5 1.87135 0.00000 0.00035 -0.00001 0.00034 1.87169 A6 1.89743 0.00000 0.00004 0.00001 0.00004 1.89747 A7 1.95046 0.00001 0.00210 0.00000 0.00209 1.95256 A8 1.92339 0.00000 -0.00170 0.00002 -0.00167 1.92172 A9 1.82282 -0.00001 -0.00040 -0.00009 -0.00049 1.82233 A10 1.92725 -0.00001 -0.00134 0.00002 -0.00132 1.92593 A11 1.92114 0.00001 -0.00079 0.00006 -0.00072 1.92042 A12 1.91618 0.00001 0.00223 -0.00001 0.00221 1.91840 A13 1.96105 0.00001 0.00191 0.00000 0.00190 1.96295 A14 1.85639 0.00000 0.00044 0.00001 0.00045 1.85683 A15 1.95824 -0.00001 -0.00171 0.00003 -0.00168 1.95656 A16 1.87913 -0.00001 -0.00008 0.00001 -0.00007 1.87906 A17 1.92703 0.00001 -0.00141 -0.00004 -0.00145 1.92558 A18 1.87690 0.00000 0.00097 -0.00001 0.00096 1.87786 A19 2.00985 0.00000 -0.00076 0.00002 -0.00074 2.00911 A20 1.89415 0.00000 0.00003 0.00002 0.00004 1.89419 A21 1.90351 -0.00001 0.00047 -0.00002 0.00045 1.90395 A22 1.91592 0.00000 -0.00048 -0.00001 -0.00049 1.91543 A23 1.87857 0.00000 0.00044 0.00000 0.00044 1.87901 A24 1.85576 0.00000 0.00041 0.00000 0.00041 1.85617 A25 1.92597 0.00000 0.00026 0.00000 0.00025 1.92622 A26 1.94376 0.00000 -0.00021 0.00001 -0.00020 1.94356 A27 1.96427 0.00000 -0.00030 -0.00003 -0.00032 1.96395 A28 1.87525 0.00000 0.00006 0.00000 0.00006 1.87531 A29 1.87112 0.00000 0.00023 0.00001 0.00025 1.87136 A30 1.87963 0.00000 -0.00002 0.00001 -0.00001 1.87962 A31 1.93455 0.00000 0.00019 -0.00003 0.00016 1.93471 A32 1.96955 -0.00001 0.00075 0.00003 0.00078 1.97034 A33 1.93970 0.00001 -0.00135 0.00002 -0.00133 1.93837 A34 1.86071 0.00000 -0.00044 -0.00002 -0.00046 1.86025 A35 1.86653 0.00000 0.00080 -0.00003 0.00077 1.86730 A36 1.88803 0.00000 0.00010 0.00002 0.00012 1.88815 A37 1.89650 0.00000 0.00188 -0.00004 0.00184 1.89835 A38 1.89674 0.00000 -0.00168 0.00001 -0.00168 1.89506 A39 2.01431 0.00000 -0.00003 0.00005 0.00002 2.01433 A40 1.84616 0.00000 -0.00033 0.00005 -0.00027 1.84589 A41 1.88409 0.00000 0.00049 -0.00008 0.00041 1.88449 A42 1.91857 0.00000 -0.00030 0.00001 -0.00029 1.91828 A43 1.92645 0.00000 -0.00004 -0.00002 -0.00006 1.92639 A44 1.96104 0.00000 0.00009 0.00003 0.00012 1.96116 A45 1.93103 0.00000 0.00062 0.00000 0.00061 1.93164 A46 1.87236 0.00000 -0.00006 -0.00002 -0.00008 1.87228 A47 1.88844 0.00000 0.00023 0.00000 0.00023 1.88867 A48 1.88190 0.00000 -0.00087 0.00001 -0.00086 1.88103 A49 1.87626 -0.00001 0.00044 0.00002 0.00046 1.87672 D1 -3.06739 0.00000 0.00297 -0.00022 0.00275 -3.06464 D2 -0.91761 0.00000 0.00150 -0.00019 0.00131 -0.91630 D3 1.13939 0.00000 0.00306 -0.00024 0.00282 1.14222 D4 -0.96658 0.00000 0.00267 -0.00023 0.00245 -0.96413 D5 1.18320 -0.00001 0.00120 -0.00019 0.00101 1.18421 D6 -3.04298 -0.00001 0.00277 -0.00025 0.00252 -3.04046 D7 1.14395 0.00000 0.00291 -0.00023 0.00269 1.14664 D8 -2.98946 -0.00001 0.00144 -0.00019 0.00125 -2.98820 D9 -0.93245 0.00000 0.00301 -0.00025 0.00276 -0.92969 D10 -0.82705 0.00001 0.02542 -0.00004 0.02537 -0.80168 D11 1.22486 0.00000 0.02663 -0.00003 0.02661 1.25147 D12 -3.01063 0.00000 0.02715 -0.00001 0.02714 -2.98349 D13 -2.97464 0.00001 0.02708 -0.00008 0.02700 -2.94764 D14 -0.92272 0.00001 0.02830 -0.00006 0.02824 -0.89449 D15 1.12497 0.00000 0.02881 -0.00005 0.02877 1.15374 D16 1.19007 0.00001 0.02570 -0.00012 0.02557 1.21565 D17 -3.04120 0.00000 0.02691 -0.00010 0.02681 -3.01439 D18 -0.99351 0.00000 0.02743 -0.00009 0.02734 -0.96617 D19 3.13352 0.00000 0.02139 0.00021 0.02160 -3.12807 D20 -1.14863 0.00000 0.02111 0.00026 0.02136 -1.12726 D21 1.01518 0.00000 0.01934 0.00031 0.01965 1.03483 D22 -0.98640 0.00001 0.02195 0.00023 0.02218 -0.96422 D23 1.01464 0.00000 0.02167 0.00028 0.02195 1.03659 D24 -3.10474 0.00000 0.01990 0.00033 0.02023 -3.08451 D25 1.13501 0.00001 0.02156 0.00031 0.02187 1.15689 D26 3.13606 0.00001 0.02128 0.00036 0.02164 -3.12549 D27 -0.98333 0.00001 0.01951 0.00042 0.01992 -0.96340 D28 -3.03648 0.00000 0.00096 -0.00117 -0.00022 -3.03670 D29 1.15053 -0.00001 -0.00090 -0.00115 -0.00204 1.14848 D30 -0.97454 -0.00001 -0.00016 -0.00121 -0.00137 -0.97591 D31 -3.12528 0.00000 0.00206 0.00015 0.00221 -3.12307 D32 -0.97024 0.00000 0.00090 0.00016 0.00107 -0.96917 D33 1.04448 0.00000 0.00165 0.00016 0.00181 1.04630 D34 1.11954 0.00000 0.00049 0.00014 0.00063 1.12017 D35 -3.00860 0.00000 -0.00066 0.00015 -0.00051 -3.00911 D36 -0.99388 0.00000 0.00008 0.00015 0.00023 -0.99365 D37 -0.92470 -0.00001 0.00015 0.00016 0.00031 -0.92439 D38 1.23034 -0.00001 -0.00100 0.00017 -0.00084 1.22950 D39 -3.03812 -0.00001 -0.00026 0.00017 -0.00009 -3.03821 D40 -3.02602 0.00001 0.02051 0.00026 0.02077 -3.00524 D41 -0.94046 0.00001 0.02058 0.00024 0.02083 -0.91964 D42 1.18399 0.00001 0.02026 0.00030 0.02056 1.20455 D43 1.05501 0.00000 0.02039 0.00028 0.02066 1.07567 D44 3.14056 0.00000 0.02046 0.00025 0.02071 -3.12191 D45 -1.01817 0.00000 0.02014 0.00032 0.02045 -0.99772 D46 -0.99061 0.00000 0.02069 0.00028 0.02097 -0.96964 D47 1.09494 0.00000 0.02077 0.00026 0.02103 1.11597 D48 -3.06379 0.00000 0.02044 0.00032 0.02076 -3.04303 D49 -3.01347 0.00000 -0.00229 0.00011 -0.00218 -3.01564 D50 -0.93235 0.00000 -0.00218 0.00011 -0.00207 -0.93442 D51 1.18041 0.00000 -0.00256 0.00011 -0.00245 1.17795 D52 1.12625 0.00000 -0.00138 0.00009 -0.00130 1.12496 D53 -3.07582 0.00000 -0.00128 0.00009 -0.00119 -3.07701 D54 -0.96306 0.00000 -0.00166 0.00009 -0.00157 -0.96463 D55 -0.88654 0.00000 -0.00186 0.00009 -0.00177 -0.88831 D56 1.19457 0.00000 -0.00175 0.00009 -0.00166 1.19292 D57 -2.97585 0.00000 -0.00213 0.00009 -0.00204 -2.97789 D58 2.95749 0.00000 0.00523 0.00007 0.00530 2.96278 D59 -1.23662 0.00000 0.00519 0.00006 0.00524 -1.23138 D60 0.86777 0.00000 0.00457 0.00008 0.00465 0.87242 D61 0.83246 0.00000 0.00244 0.00014 0.00259 0.83504 D62 2.92154 0.00000 0.00240 0.00013 0.00253 2.92407 D63 -1.25726 0.00000 0.00178 0.00016 0.00194 -1.25532 D64 -1.17338 0.00000 0.00272 0.00012 0.00284 -1.17054 D65 0.91570 0.00000 0.00267 0.00011 0.00278 0.91848 D66 3.02009 0.00000 0.00206 0.00014 0.00219 3.02228 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.089677 0.001800 NO RMS Displacement 0.022137 0.001200 NO Predicted change in Energy=-1.472292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013419 -0.119777 0.023786 2 6 0 0.000267 0.029092 1.550003 3 6 0 1.452339 0.034897 2.150107 4 6 0 2.339331 -1.086491 1.561766 5 6 0 3.765216 -1.152489 2.125553 6 1 0 4.361873 -1.884499 1.569153 7 1 0 4.273152 -0.182717 2.042840 8 1 0 3.786405 -1.450491 3.178932 9 1 0 1.833965 -2.048963 1.717285 10 1 0 2.416625 -0.950454 0.477823 11 1 0 1.901812 0.999772 1.866880 12 6 0 1.443966 -0.041166 3.689577 13 1 0 2.450584 0.102648 4.091861 14 1 0 0.811257 0.723841 4.150174 15 1 0 1.098242 -1.024773 4.034181 16 6 0 -0.755876 1.323844 1.953522 17 1 0 -0.740042 1.415721 3.046956 18 1 0 -0.195982 2.189089 1.573226 19 6 0 -2.216995 1.403607 1.492873 20 1 0 -2.721340 2.252088 1.968926 21 1 0 -2.305642 1.538562 0.410129 22 1 0 -2.757261 0.490038 1.761140 23 8 0 -0.722072 -1.126839 2.016843 24 1 0 -0.841200 -1.029716 2.974965 25 1 0 -1.000582 -0.042830 -0.376079 26 1 0 0.629967 0.657724 -0.441783 27 1 0 0.403008 -1.097361 -0.267852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533517 0.000000 3 C 2.572093 1.571201 0.000000 4 C 2.951235 2.591503 1.546096 0.000000 5 C 4.422658 3.987760 2.599978 1.534718 0.000000 6 H 4.940795 4.762962 3.533691 2.174292 1.096093 7 H 4.714432 4.306425 2.831227 2.188128 1.097861 8 H 5.095211 4.379203 2.951732 2.200396 1.094925 9 H 3.147076 2.776463 2.162278 1.098150 2.167967 10 H 2.582939 2.819196 2.167325 1.095177 2.138815 11 H 2.866429 2.158357 1.101466 2.153372 2.858569 12 C 3.935819 2.582050 1.541370 2.534159 3.011546 13 H 4.747471 3.531360 2.184374 2.797823 2.677685 14 H 4.286644 2.810920 2.210406 3.508870 4.042966 15 H 4.251956 2.913300 2.190438 2.767119 3.282060 16 C 2.529770 1.552728 2.564419 3.942524 5.157722 17 H 3.473474 2.170637 2.741815 4.236673 5.267071 18 H 2.788454 2.169018 2.773139 4.142146 5.211746 19 C 3.074681 2.609369 3.971063 5.192827 6.536112 20 H 4.109528 3.538976 4.729520 6.076371 7.327420 21 H 2.877046 2.982454 4.405787 5.458292 6.858554 22 H 3.326701 2.803749 4.251962 5.338581 6.735978 23 O 2.351042 1.440795 2.468897 3.095305 4.488678 24 H 3.204345 1.964602 2.659721 3.480824 4.685685 25 H 1.092708 2.171788 3.522000 3.999937 5.495666 26 H 1.096080 2.181493 2.789642 3.158863 4.438228 27 H 1.092018 2.176165 2.868733 2.664013 4.127453 6 7 8 9 10 6 H 0.000000 7 H 1.768704 0.000000 8 H 1.763778 1.770559 0.000000 9 H 2.537579 3.088446 2.511295 0.000000 10 H 2.418146 2.546643 3.069580 1.755700 0.000000 11 H 3.802573 2.655653 3.358119 3.053157 2.449059 12 C 4.050710 3.276595 2.781002 2.841353 3.476813 13 H 3.737089 2.757113 2.242789 3.263168 3.764498 14 H 5.106073 4.153001 3.810844 3.827966 4.343573 15 H 4.179327 3.841165 2.852876 2.637851 3.793591 16 C 6.052484 5.250602 5.461765 4.258981 4.173114 17 H 6.253390 5.356805 5.359227 4.516368 4.707842 18 H 6.112952 5.081256 5.628876 4.701332 4.228753 19 C 7.355200 6.703797 6.857805 5.327371 5.295504 20 H 8.212373 7.406528 7.584454 6.270021 6.235250 21 H 7.583960 6.993503 7.328967 5.631638 5.338501 22 H 7.507153 7.068144 6.971036 5.246695 5.521867 23 O 5.159551 5.083729 4.667072 2.733747 3.500159 24 H 5.457007 5.267150 4.651170 3.126841 4.105536 25 H 5.994297 5.803707 6.126570 4.054800 3.637339 26 H 4.943064 4.489152 5.245688 3.665697 2.573724 27 H 4.434725 4.599335 4.842767 2.625634 2.152270 11 12 13 14 15 11 H 0.000000 12 C 2.148348 0.000000 13 H 2.461000 1.093524 0.000000 14 H 2.545364 1.094397 1.754044 0.000000 15 H 3.072734 1.098071 1.761600 1.775800 0.000000 16 C 2.678775 3.117122 4.042919 2.764270 3.644571 17 H 2.923180 2.702845 3.605007 2.025418 3.210905 18 H 2.429289 3.484596 4.207263 3.130837 4.249732 19 C 4.155423 4.507274 5.498502 4.085785 4.831777 20 H 4.790850 5.056622 5.989636 4.424096 5.439881 21 H 4.484985 5.225886 6.183744 4.936271 5.593824 22 H 4.688067 4.653102 5.718739 4.300752 4.725068 23 O 3.380788 2.944223 3.985359 3.213599 2.719120 24 H 3.587588 2.590345 3.655892 2.680801 2.209841 25 H 3.813368 4.743983 5.647495 4.935333 4.981934 26 H 2.657915 4.268392 4.916978 4.596009 4.804615 27 H 3.346858 4.226155 4.963837 4.796081 4.358452 16 17 18 19 20 16 C 0.000000 17 H 1.097402 0.000000 18 H 1.098524 1.750994 0.000000 19 C 1.534089 2.143995 2.169777 0.000000 20 H 2.173689 2.405660 2.556947 1.095860 0.000000 21 H 2.197713 3.069047 2.495325 1.094717 1.764021 22 H 2.176646 2.565032 3.079325 1.094744 1.774623 23 O 2.451735 2.743369 3.386584 2.985381 3.926388 24 H 2.567075 2.448588 3.569578 3.163933 3.913730 25 H 2.711958 3.729936 3.070608 2.657973 3.704957 26 H 2.846359 3.823975 2.662242 3.521993 4.425469 27 H 3.484214 4.313942 3.814330 4.027333 5.097405 21 22 23 24 25 21 H 0.000000 22 H 1.768783 0.000000 23 O 3.491932 2.611833 0.000000 24 H 3.913953 2.730259 0.970373 0.000000 25 H 2.195929 2.817370 2.641726 3.496977 0.000000 26 H 3.181106 4.044046 3.325284 4.084844 1.775890 27 H 3.839862 4.077247 2.546862 3.473974 1.758925 26 27 26 H 0.000000 27 H 1.778225 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 -0.815351 -1.727093 -0.198526 2 6 0 -0.632294 -0.227576 0.065319 3 6 0 0.790157 0.274708 -0.374017 4 6 0 1.921739 -0.665125 0.102058 5 6 0 3.341086 -0.217654 -0.272886 6 1 0 4.067577 -0.996244 -0.013216 7 1 0 3.429766 -0.031121 -1.351144 8 1 0 3.644501 0.695854 0.248943 9 1 0 1.844637 -0.780223 1.191435 10 1 0 1.763638 -1.661072 -0.325149 11 1 0 0.794352 0.271578 -1.475470 12 6 0 1.063625 1.719289 0.088827 13 1 0 1.995330 2.096252 -0.342008 14 1 0 0.276178 2.418236 -0.209677 15 1 0 1.171240 1.770203 1.180425 16 6 0 -1.739368 0.581612 -0.663080 17 1 0 -1.579645 1.650254 -0.471289 18 1 0 -1.613120 0.450744 -1.746450 19 6 0 -3.179092 0.238270 -0.259668 20 1 0 -3.877900 0.970630 -0.679461 21 1 0 -3.488137 -0.748713 -0.618504 22 1 0 -3.287789 0.246959 0.829631 23 8 0 -0.784295 -0.093279 1.491765 24 1 0 -0.771996 0.854622 1.699023 25 1 0 -1.835719 -2.035307 0.042023 26 1 0 -0.618645 -1.968262 -1.249496 27 1 0 -0.142924 -2.316738 0.428103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7712403 0.9297569 0.8384712 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 511.6452051607 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005427 0.000341 -0.000227 Ang= 0.62 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) = -390.916085441 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000006617 -0.000000811 -0.000005990 2 6 -0.000007408 -0.000023921 -0.000001552 3 6 0.000024856 -0.000007200 -0.000001349 4 6 0.000005012 -0.000004588 0.000001366 5 6 0.000002673 0.000002710 -0.000000055 6 1 -0.000003286 -0.000002214 0.000000969 7 1 0.000000713 -0.000004362 0.000005785 8 1 -0.000000817 -0.000003379 0.000002876 9 1 0.000011700 0.000001893 -0.000002711 10 1 -0.000019834 0.000001017 -0.000002530 11 1 -0.000003234 -0.000012787 0.000014845 12 6 0.000010090 -0.000009323 0.000003384 13 1 -0.000007283 -0.000005501 0.000003485 14 1 -0.000047544 -0.000000805 -0.000009558 15 1 -0.000007818 0.000009307 0.000003783 16 6 -0.000010282 -0.000000830 -0.000018178 17 1 0.000042632 0.000008661 0.000017417 18 1 0.000006630 0.000014491 0.000017140 19 6 0.000002996 0.000002092 0.000018362 20 1 0.000004799 0.000001162 0.000000108 21 1 0.000013781 0.000002757 -0.000018055 22 1 -0.000002047 0.000006166 -0.000004278 23 8 -0.000036586 -0.000008530 -0.000023834 24 1 0.000010674 0.000011010 -0.000008030 25 1 -0.000002057 0.000003851 0.000003087 26 1 -0.000007657 0.000012537 0.000005311 27 1 0.000012678 0.000006598 -0.000001798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047544 RMS 0.000012265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067600 RMS 0.000016056 Search for a local minimum. Step number 21 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 1.26D-06 DEPred=-1.47D-06 R=-8.57D-01 Trust test=-8.57D-01 RLast= 1.21D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00003 0.00202 0.00223 0.00255 0.00277 Eigenvalues --- 0.00316 0.00414 0.00752 0.02770 0.03332 Eigenvalues --- 0.03468 0.04393 0.04714 0.04780 0.05003 Eigenvalues --- 0.05175 0.05248 0.05339 0.05391 0.05472 Eigenvalues --- 0.05501 0.05538 0.05550 0.05610 0.07204 Eigenvalues --- 0.07890 0.08769 0.08983 0.11741 0.12334 Eigenvalues --- 0.12589 0.15398 0.15715 0.15850 0.15983 Eigenvalues --- 0.16000 0.16005 0.16016 0.16054 0.16071 Eigenvalues --- 0.16132 0.16183 0.16533 0.17199 0.18361 Eigenvalues --- 0.21052 0.23277 0.25048 0.25298 0.28100 Eigenvalues --- 0.28383 0.28775 0.29007 0.29597 0.30668 Eigenvalues --- 0.31020 0.31688 0.31897 0.32051 0.32086 Eigenvalues --- 0.32109 0.32135 0.32172 0.32213 0.32257 Eigenvalues --- 0.32284 0.32352 0.32430 0.32556 0.32854 Eigenvalues --- 0.33720 0.34952 0.36202 0.41402 0.60060 Eigenvalue 1 is 2.95D-05 Eigenvector: D15 D14 D18 D13 D12 1 0.23509 0.23141 0.22384 0.22124 0.22116 D17 D11 D16 D10 D22 1 0.22016 0.21748 0.20999 0.20730 0.18442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.04718010D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.13873 2.17074 -1.78065 1.11633 -0.36769 Iteration 1 RMS(Cart)= 0.00471385 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89793 -0.00001 0.00009 -0.00006 0.00003 2.89796 R2 2.06492 0.00000 -0.00003 0.00001 -0.00002 2.06490 R3 2.07129 0.00000 -0.00001 0.00001 0.00000 2.07129 R4 2.06361 0.00000 -0.00002 0.00001 0.00000 2.06361 R5 2.96914 -0.00001 0.00003 -0.00008 -0.00005 2.96909 R6 2.93423 -0.00001 -0.00006 -0.00006 -0.00012 2.93411 R7 2.72271 0.00000 0.00003 0.00022 0.00025 2.72295 R8 2.92170 0.00000 0.00004 0.00003 0.00007 2.92177 R9 2.08147 -0.00001 0.00000 0.00003 0.00002 2.08149 R10 2.91277 0.00000 -0.00007 0.00002 -0.00005 2.91271 R11 2.90020 0.00000 0.00001 -0.00004 -0.00003 2.90017 R12 2.07520 -0.00001 -0.00006 0.00001 -0.00005 2.07516 R13 2.06958 0.00000 -0.00001 -0.00001 -0.00002 2.06957 R14 2.07132 0.00000 0.00000 0.00001 0.00001 2.07133 R15 2.07466 0.00000 0.00000 0.00001 0.00001 2.07467 R16 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R17 2.06646 0.00000 -0.00001 0.00001 0.00000 2.06646 R18 2.06811 0.00002 -0.00009 0.00002 -0.00007 2.06804 R19 2.07505 -0.00001 0.00006 0.00003 0.00009 2.07515 R20 2.07379 0.00002 0.00001 -0.00001 0.00000 2.07379 R21 2.07591 0.00001 0.00000 0.00004 0.00004 2.07595 R22 2.89901 -0.00001 0.00000 0.00000 0.00000 2.89901 R23 2.07088 0.00000 0.00000 0.00001 0.00001 2.07089 R24 2.06872 0.00002 -0.00002 0.00002 0.00000 2.06871 R25 2.06877 0.00000 0.00002 0.00000 0.00002 2.06878 R26 1.83374 0.00000 0.00001 -0.00002 -0.00001 1.83373 A1 1.92773 -0.00001 0.00007 0.00005 0.00011 1.92784 A2 1.93767 0.00000 -0.00007 -0.00006 -0.00013 1.93754 A3 1.93452 0.00000 0.00004 -0.00001 0.00003 1.93455 A4 1.89294 0.00000 0.00006 -0.00004 0.00002 1.89296 A5 1.87169 0.00001 -0.00006 0.00002 -0.00005 1.87165 A6 1.89747 0.00000 -0.00003 0.00005 0.00002 1.89749 A7 1.95256 0.00003 -0.00043 0.00002 -0.00041 1.95214 A8 1.92172 0.00002 0.00035 -0.00001 0.00033 1.92205 A9 1.82233 -0.00002 0.00020 -0.00015 0.00005 1.82238 A10 1.92593 -0.00007 0.00029 0.00015 0.00043 1.92636 A11 1.92042 0.00002 0.00005 0.00006 0.00011 1.92053 A12 1.91840 0.00002 -0.00048 -0.00008 -0.00056 1.91784 A13 1.96295 0.00004 -0.00041 0.00006 -0.00036 1.96259 A14 1.85683 0.00000 -0.00008 -0.00004 -0.00013 1.85671 A15 1.95656 -0.00007 0.00031 0.00013 0.00044 1.95700 A16 1.87906 -0.00002 0.00002 -0.00003 -0.00002 1.87904 A17 1.92558 0.00004 0.00033 -0.00002 0.00031 1.92590 A18 1.87786 0.00001 -0.00018 -0.00011 -0.00028 1.87758 A19 2.00911 0.00000 0.00014 0.00001 0.00015 2.00926 A20 1.89419 0.00001 -0.00003 0.00004 0.00001 1.89420 A21 1.90395 -0.00001 -0.00007 -0.00003 -0.00009 1.90386 A22 1.91543 0.00000 0.00009 0.00002 0.00011 1.91554 A23 1.87901 0.00001 -0.00008 -0.00002 -0.00010 1.87891 A24 1.85617 0.00000 -0.00008 -0.00001 -0.00009 1.85607 A25 1.92622 0.00000 -0.00004 0.00000 -0.00005 1.92617 A26 1.94356 0.00000 0.00005 0.00001 0.00006 1.94362 A27 1.96395 0.00000 0.00007 0.00001 0.00008 1.96403 A28 1.87531 0.00000 -0.00002 -0.00001 -0.00002 1.87529 A29 1.87136 0.00000 -0.00006 -0.00002 -0.00007 1.87129 A30 1.87962 0.00000 -0.00001 0.00000 -0.00001 1.87961 A31 1.93471 0.00001 -0.00001 -0.00003 -0.00004 1.93467 A32 1.97034 -0.00004 -0.00019 0.00001 -0.00018 1.97016 A33 1.93837 0.00001 0.00025 0.00013 0.00038 1.93875 A34 1.86025 0.00002 0.00011 -0.00001 0.00010 1.86035 A35 1.86730 0.00000 -0.00013 -0.00008 -0.00021 1.86709 A36 1.88815 0.00000 -0.00005 -0.00002 -0.00007 1.88808 A37 1.89835 -0.00002 -0.00035 0.00002 -0.00033 1.89801 A38 1.89506 0.00001 0.00036 0.00002 0.00038 1.89545 A39 2.01433 0.00000 -0.00005 -0.00001 -0.00006 2.01427 A40 1.84589 -0.00001 0.00001 0.00002 0.00003 1.84592 A41 1.88449 0.00002 -0.00001 -0.00005 -0.00007 1.88443 A42 1.91828 0.00000 0.00004 0.00000 0.00004 1.91832 A43 1.92639 0.00000 0.00003 -0.00001 0.00002 1.92641 A44 1.96116 -0.00002 -0.00005 0.00000 -0.00005 1.96112 A45 1.93164 0.00001 -0.00011 -0.00004 -0.00015 1.93149 A46 1.87228 0.00001 0.00003 -0.00002 0.00001 1.87230 A47 1.88867 0.00000 -0.00005 0.00003 -0.00003 1.88864 A48 1.88103 0.00000 0.00017 0.00004 0.00021 1.88124 A49 1.87672 -0.00003 -0.00009 -0.00013 -0.00021 1.87651 D1 -3.06464 0.00002 -0.00043 -0.00023 -0.00066 -3.06530 D2 -0.91630 -0.00002 -0.00011 -0.00004 -0.00015 -0.91645 D3 1.14222 -0.00001 -0.00039 -0.00022 -0.00062 1.14160 D4 -0.96413 0.00002 -0.00036 -0.00029 -0.00065 -0.96478 D5 1.18421 -0.00003 -0.00004 -0.00010 -0.00014 1.18407 D6 -3.04046 -0.00001 -0.00032 -0.00028 -0.00060 -3.04106 D7 1.14664 0.00002 -0.00042 -0.00027 -0.00069 1.14594 D8 -2.98820 -0.00003 -0.00010 -0.00008 -0.00019 -2.98839 D9 -0.92969 -0.00001 -0.00038 -0.00027 -0.00065 -0.93034 D10 -0.80168 0.00001 -0.00519 -0.00006 -0.00525 -0.80693 D11 1.25147 0.00001 -0.00545 -0.00010 -0.00555 1.24592 D12 -2.98349 -0.00002 -0.00555 -0.00018 -0.00573 -2.98923 D13 -2.94764 0.00001 -0.00554 -0.00016 -0.00570 -2.95334 D14 -0.89449 0.00000 -0.00581 -0.00020 -0.00600 -0.90049 D15 1.15374 -0.00003 -0.00590 -0.00028 -0.00618 1.14755 D16 1.21565 0.00002 -0.00516 -0.00019 -0.00536 1.21029 D17 -3.01439 0.00001 -0.00543 -0.00023 -0.00566 -3.02005 D18 -0.96617 -0.00002 -0.00553 -0.00032 -0.00584 -0.97201 D19 -3.12807 0.00001 -0.00483 0.00017 -0.00465 -3.13272 D20 -1.12726 -0.00001 -0.00480 0.00022 -0.00459 -1.13185 D21 1.03483 -0.00001 -0.00450 0.00023 -0.00427 1.03056 D22 -0.96422 0.00002 -0.00494 0.00029 -0.00465 -0.96886 D23 1.03659 0.00000 -0.00491 0.00033 -0.00458 1.03201 D24 -3.08451 0.00001 -0.00461 0.00034 -0.00426 -3.08877 D25 1.15689 0.00002 -0.00500 0.00041 -0.00459 1.15229 D26 -3.12549 0.00000 -0.00497 0.00045 -0.00453 -3.13002 D27 -0.96340 0.00000 -0.00467 0.00046 -0.00421 -0.96761 D28 -3.03670 0.00000 0.00117 -0.00178 -0.00061 -3.03730 D29 1.14848 -0.00004 0.00154 -0.00175 -0.00021 1.14827 D30 -0.97591 0.00002 0.00146 -0.00192 -0.00046 -0.97637 D31 -3.12307 0.00000 -0.00041 -0.00033 -0.00074 -3.12381 D32 -0.96917 0.00001 -0.00021 -0.00027 -0.00047 -0.96965 D33 1.04630 0.00000 -0.00036 -0.00028 -0.00063 1.04566 D34 1.12017 -0.00001 -0.00008 -0.00028 -0.00036 1.11981 D35 -3.00911 0.00000 0.00012 -0.00022 -0.00010 -3.00922 D36 -0.99365 -0.00001 -0.00003 -0.00023 -0.00026 -0.99391 D37 -0.92439 -0.00003 -0.00006 -0.00013 -0.00019 -0.92458 D38 1.22950 -0.00002 0.00015 -0.00007 0.00008 1.22958 D39 -3.03821 -0.00003 0.00000 -0.00008 -0.00008 -3.03829 D40 -3.00524 0.00003 -0.00460 0.00034 -0.00426 -3.00950 D41 -0.91964 0.00003 -0.00460 0.00031 -0.00428 -0.92392 D42 1.20455 0.00001 -0.00460 0.00038 -0.00422 1.20033 D43 1.07567 0.00000 -0.00454 0.00018 -0.00436 1.07131 D44 -3.12191 0.00001 -0.00453 0.00015 -0.00438 -3.12629 D45 -0.99772 -0.00001 -0.00454 0.00022 -0.00432 -1.00204 D46 -0.96964 0.00000 -0.00464 0.00029 -0.00434 -0.97398 D47 1.11597 0.00000 -0.00463 0.00026 -0.00437 1.11160 D48 -3.04303 -0.00002 -0.00464 0.00033 -0.00430 -3.04733 D49 -3.01564 0.00001 0.00042 0.00005 0.00047 -3.01517 D50 -0.93442 0.00001 0.00040 0.00005 0.00045 -0.93397 D51 1.17795 0.00001 0.00047 0.00007 0.00054 1.17850 D52 1.12496 0.00000 0.00028 -0.00002 0.00026 1.12522 D53 -3.07701 0.00000 0.00026 -0.00002 0.00024 -3.07676 D54 -0.96463 0.00000 0.00033 0.00000 0.00033 -0.96430 D55 -0.88831 0.00000 0.00037 0.00000 0.00037 -0.88794 D56 1.19292 0.00000 0.00035 0.00000 0.00035 1.19327 D57 -2.97789 0.00000 0.00043 0.00002 0.00044 -2.97745 D58 2.96278 0.00000 -0.00112 0.00015 -0.00097 2.96181 D59 -1.23138 0.00000 -0.00110 0.00012 -0.00097 -1.23235 D60 0.87242 0.00000 -0.00099 0.00014 -0.00085 0.87157 D61 0.83504 0.00000 -0.00061 0.00016 -0.00045 0.83460 D62 2.92407 0.00000 -0.00059 0.00014 -0.00045 2.92362 D63 -1.25532 0.00000 -0.00049 0.00016 -0.00033 -1.25564 D64 -1.17054 0.00000 -0.00064 0.00017 -0.00047 -1.17102 D65 0.91848 0.00000 -0.00062 0.00014 -0.00047 0.91801 D66 3.02228 0.00000 -0.00051 0.00016 -0.00035 3.02193 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.018987 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-3.946274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013709 -0.116732 0.023357 2 6 0 0.000496 0.028946 1.549897 3 6 0 1.452825 0.035129 2.149301 4 6 0 2.338157 -1.088853 1.563311 5 6 0 3.764703 -1.154527 2.125420 6 1 0 4.360021 -1.888464 1.570110 7 1 0 4.273365 -0.185404 2.039554 8 1 0 3.787112 -1.449886 3.179523 9 1 0 1.832048 -2.050362 1.722153 10 1 0 2.414271 -0.956066 0.478890 11 1 0 1.903010 0.998740 1.862871 12 6 0 1.445758 -0.035980 3.688986 13 1 0 2.453583 0.103786 4.089667 14 1 0 0.817614 0.733889 4.147637 15 1 0 1.095287 -1.016574 4.037517 16 6 0 -0.757640 1.321433 1.956679 17 1 0 -0.745576 1.407937 3.050598 18 1 0 -0.197092 2.188946 1.582504 19 6 0 -2.217284 1.402377 1.491581 20 1 0 -2.723993 2.247853 1.970471 21 1 0 -2.302385 1.543052 0.409281 22 1 0 -2.757521 0.486889 1.753328 23 8 0 -0.720461 -1.128909 2.014502 24 1 0 -0.839018 -1.033967 2.972910 25 1 0 -1.000434 -0.040822 -0.376319 26 1 0 0.628816 0.662900 -0.440548 27 1 0 0.405067 -1.092974 -0.270391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533532 0.000000 3 C 2.571722 1.571172 0.000000 4 C 2.952886 2.591199 1.546134 0.000000 5 C 4.423307 3.987616 2.600121 1.534703 0.000000 6 H 4.941853 4.762596 3.533759 2.174249 1.096100 7 H 4.713219 4.306172 2.831275 2.188163 1.097866 8 H 5.096788 4.379621 2.952206 2.200444 1.094930 9 H 3.151379 2.776288 2.162299 1.098125 2.168018 10 H 2.583542 2.818441 2.167283 1.095169 2.138718 11 H 2.863136 2.158243 1.101478 2.153400 2.858565 12 C 3.936257 2.582382 1.541342 2.534445 3.012207 13 H 4.747261 3.531808 2.184319 2.796101 2.675940 14 H 4.287132 2.812984 2.210227 3.509013 4.042377 15 H 4.253588 2.912033 2.190724 2.769774 3.286477 16 C 2.530026 1.552664 2.564730 3.943118 5.158531 17 H 3.473517 2.170333 2.744067 4.237380 5.269230 18 H 2.791331 2.169263 2.771716 4.143889 5.212426 19 C 3.072572 2.609264 3.971355 5.192630 6.536334 20 H 4.108227 3.538824 4.730110 6.076574 7.328259 21 H 2.875432 2.982748 4.404896 5.458327 6.857960 22 H 3.322179 2.803169 4.252987 5.337135 6.735882 23 O 2.351205 1.440925 2.469074 3.091976 4.486608 24 H 3.204423 1.964570 2.659670 3.476265 4.682629 25 H 1.092698 2.171875 3.521791 4.000841 5.495959 26 H 1.096080 2.181412 2.789338 3.163216 4.440835 27 H 1.092015 2.176196 2.867983 2.664455 4.126846 6 7 8 9 10 6 H 0.000000 7 H 1.768700 0.000000 8 H 1.763741 1.770561 0.000000 9 H 2.537711 3.088502 2.511329 0.000000 10 H 2.417865 2.546728 3.069522 1.755611 0.000000 11 H 3.802441 2.655560 3.358449 3.053173 2.449093 12 C 4.051451 3.276936 2.782197 2.841723 3.476965 13 H 3.735201 2.756482 2.240660 3.260642 3.763315 14 H 5.105783 4.151063 3.811041 3.829373 4.343381 15 H 4.184110 3.844851 2.858292 2.640539 3.795682 16 C 6.053373 5.252470 5.461715 4.257991 4.175150 17 H 6.255015 5.361968 5.359947 4.513175 4.710289 18 H 6.114957 5.082461 5.627205 4.701983 4.234179 19 C 7.355048 6.704464 6.858375 5.326505 5.295195 20 H 8.212957 7.408679 7.584825 6.268479 6.236318 21 H 7.583566 6.991840 7.328976 5.632920 5.338284 22 H 7.505683 7.068752 6.972614 5.244307 5.518491 23 O 5.156132 5.082236 4.666745 2.729440 3.494927 24 H 5.452340 5.265707 4.649382 3.119622 4.100011 25 H 5.994735 5.802612 6.127811 4.057683 3.637206 26 H 4.947130 4.489239 5.248201 3.672443 2.579586 27 H 4.434175 4.596005 4.844329 2.631178 2.148736 11 12 13 14 15 11 H 0.000000 12 C 2.148120 0.000000 13 H 2.462253 1.093522 0.000000 14 H 2.543302 1.094360 1.754077 0.000000 15 H 3.072945 1.098121 1.761503 1.775767 0.000000 16 C 2.681788 3.114229 4.042803 2.761689 3.637238 17 H 2.931406 2.700811 3.607643 2.025190 3.200162 18 H 2.430148 3.476566 4.202360 3.118769 4.239421 19 C 4.156633 4.507253 5.500307 4.088045 4.827654 20 H 4.793852 5.055295 5.991269 4.424378 5.432869 21 H 4.482694 5.224785 6.183523 4.936035 5.591060 22 H 4.689834 4.657008 5.723710 4.309909 4.724622 23 O 3.381195 2.948033 3.987531 3.222725 2.720690 24 H 3.589262 2.594021 3.658257 2.692531 2.207991 25 H 3.811122 4.744532 5.647670 4.936766 4.982579 26 H 2.653696 4.267186 4.915814 4.592617 4.805341 27 H 3.342142 4.228113 4.963744 4.798603 4.363521 16 17 18 19 20 16 C 0.000000 17 H 1.097400 0.000000 18 H 1.098545 1.751031 0.000000 19 C 1.534088 2.143943 2.169823 0.000000 20 H 2.173704 2.405466 2.557190 1.095866 0.000000 21 H 2.197679 3.068952 2.495174 1.094717 1.764033 22 H 2.176543 2.564988 3.079282 1.094754 1.774618 23 O 2.451306 2.740386 3.386547 2.986860 3.926653 24 H 2.566565 2.444926 3.568258 3.166974 3.915145 25 H 2.712484 3.729292 3.074771 2.655672 3.703528 26 H 2.846512 3.825198 2.665273 3.518555 4.423395 27 H 3.484407 4.313642 3.816649 4.025921 5.096431 21 22 23 24 25 21 H 0.000000 22 H 1.768923 0.000000 23 O 3.495510 2.613165 0.000000 24 H 3.918503 2.735149 0.970370 0.000000 25 H 2.195655 2.810913 2.641655 3.497103 0.000000 26 H 3.176290 4.038732 3.325417 4.084801 1.775896 27 H 3.839385 4.073496 2.547320 3.474224 1.758885 26 27 26 H 0.000000 27 H 1.778233 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 -0.816690 -1.725866 -0.205142 2 6 0 -0.632204 -0.227594 0.064795 3 6 0 0.790274 0.274846 -0.374173 4 6 0 1.921582 -0.664631 0.103378 5 6 0 3.341180 -0.218109 -0.271683 6 1 0 4.067244 -0.996837 -0.011207 7 1 0 3.430208 -0.032523 -1.350081 8 1 0 3.645012 0.695665 0.249446 9 1 0 1.844039 -0.778550 1.192822 10 1 0 1.763360 -1.661019 -0.322734 11 1 0 0.794994 0.270600 -1.475633 12 6 0 1.063370 1.720030 0.086911 13 1 0 1.997454 2.094966 -0.340525 14 1 0 0.278045 2.419122 -0.216666 15 1 0 1.166247 1.773479 1.178894 16 6 0 -1.739641 0.585834 -0.658174 17 1 0 -1.581104 1.653066 -0.457750 18 1 0 -1.612721 0.463737 -1.742509 19 6 0 -3.179215 0.237896 -0.258182 20 1 0 -3.878512 0.973167 -0.672044 21 1 0 -3.487252 -0.746298 -0.625442 22 1 0 -3.288173 0.237491 0.831136 23 8 0 -0.782483 -0.099090 1.492089 24 1 0 -0.768647 0.847953 1.703123 25 1 0 -1.836802 -2.034565 0.035829 26 1 0 -0.621924 -1.962528 -1.257497 27 1 0 -0.143546 -2.318638 0.417750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7712731 0.9298388 0.8383979 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 511.6405185067 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= 2.64D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001111 -0.000072 0.000056 Ang= -0.13 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) = -390.916085593 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000010078 -0.000000436 -0.000008668 2 6 -0.000045376 -0.000084216 0.000010589 3 6 0.000038048 0.000012359 -0.000004267 4 6 -0.000003200 -0.000003283 -0.000003356 5 6 0.000013217 -0.000002188 0.000006891 6 1 -0.000005602 0.000000773 0.000001978 7 1 -0.000002140 -0.000005914 0.000005482 8 1 -0.000003330 -0.000003109 0.000001162 9 1 0.000008538 0.000002413 -0.000003091 10 1 -0.000015752 0.000002315 0.000000704 11 1 -0.000004626 -0.000014218 0.000012534 12 6 0.000000099 -0.000009362 0.000013374 13 1 -0.000009187 -0.000005338 0.000001077 14 1 -0.000038229 -0.000002660 -0.000007800 15 1 -0.000005850 0.000005128 -0.000004775 16 6 -0.000002345 0.000019000 -0.000015637 17 1 0.000033730 0.000003897 0.000014370 18 1 0.000005317 0.000007719 0.000013557 19 6 0.000001256 0.000008775 0.000016383 20 1 0.000005853 -0.000001510 -0.000000207 21 1 0.000009692 0.000004353 -0.000009003 22 1 -0.000002537 0.000006229 -0.000006186 23 8 0.000001808 0.000033432 -0.000039242 24 1 0.000001116 0.000003886 0.000000023 25 1 0.000004142 0.000000947 0.000005523 26 1 -0.000003015 0.000009818 0.000002427 27 1 0.000008296 0.000011191 -0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084216 RMS 0.000015757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070779 RMS 0.000015330 Search for a local minimum. Step number 22 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.52D-07 DEPred=-3.95D-07 R= 3.85D-01 Trust test= 3.85D-01 RLast= 2.56D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00004 0.00175 0.00182 0.00233 0.00303 Eigenvalues --- 0.00331 0.00364 0.00725 0.03034 0.03349 Eigenvalues --- 0.03475 0.04251 0.04707 0.04721 0.04900 Eigenvalues --- 0.05153 0.05236 0.05327 0.05353 0.05466 Eigenvalues --- 0.05490 0.05534 0.05543 0.05610 0.07087 Eigenvalues --- 0.08117 0.08666 0.08953 0.12065 0.12568 Eigenvalues --- 0.12988 0.15180 0.15624 0.15853 0.15969 Eigenvalues --- 0.16002 0.16009 0.16014 0.16052 0.16063 Eigenvalues --- 0.16145 0.16186 0.16540 0.17087 0.18171 Eigenvalues --- 0.21145 0.23835 0.24951 0.25248 0.28194 Eigenvalues --- 0.28452 0.28745 0.29137 0.30066 0.30491 Eigenvalues --- 0.30661 0.31187 0.31897 0.32052 0.32080 Eigenvalues --- 0.32106 0.32145 0.32174 0.32204 0.32266 Eigenvalues --- 0.32291 0.32350 0.32377 0.32560 0.32823 Eigenvalues --- 0.33573 0.34552 0.35114 0.41487 0.59970 Eigenvalue 1 is 4.20D-05 Eigenvector: D15 D14 D18 D13 D12 1 0.22947 0.22776 0.21992 0.21854 0.21830 D17 D11 D16 D10 D22 1 0.21821 0.21659 0.20900 0.20737 0.18659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.04886884D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51944 -0.51470 2.25450 -1.69829 0.43905 Iteration 1 RMS(Cart)= 0.00895383 RMS(Int)= 0.00003543 Iteration 2 RMS(Cart)= 0.00004623 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89796 0.00000 -0.00002 -0.00006 -0.00008 2.89788 R2 2.06490 0.00000 0.00005 0.00000 0.00005 2.06495 R3 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07129 R4 2.06361 0.00000 0.00001 0.00000 0.00002 2.06363 R5 2.96909 -0.00001 0.00004 0.00002 0.00006 2.96914 R6 2.93411 0.00001 0.00015 0.00003 0.00018 2.93429 R7 2.72295 -0.00004 -0.00017 -0.00018 -0.00035 2.72260 R8 2.92177 -0.00001 -0.00016 0.00004 -0.00013 2.92164 R9 2.08149 -0.00002 -0.00003 -0.00002 -0.00005 2.08145 R10 2.91271 0.00000 0.00007 0.00005 0.00012 2.91283 R11 2.90017 0.00001 0.00002 0.00001 0.00004 2.90020 R12 2.07516 -0.00001 0.00008 0.00001 0.00009 2.07524 R13 2.06957 0.00000 0.00004 -0.00002 0.00002 2.06959 R14 2.07133 0.00000 -0.00001 -0.00001 -0.00002 2.07131 R15 2.07467 0.00000 0.00000 -0.00001 -0.00002 2.07465 R16 2.06912 0.00000 0.00001 -0.00003 -0.00002 2.06910 R17 2.06646 -0.00001 0.00003 -0.00001 0.00001 2.06647 R18 2.06804 0.00002 0.00014 0.00000 0.00014 2.06818 R19 2.07515 -0.00001 -0.00017 0.00000 -0.00018 2.07497 R20 2.07379 0.00001 0.00000 0.00000 0.00000 2.07379 R21 2.07595 0.00000 -0.00004 -0.00003 -0.00007 2.07587 R22 2.89901 -0.00001 0.00000 -0.00001 -0.00001 2.89899 R23 2.07089 -0.00001 -0.00001 0.00001 -0.00001 2.07088 R24 2.06871 0.00001 0.00003 -0.00002 0.00001 2.06873 R25 2.06878 0.00000 -0.00004 -0.00001 -0.00004 2.06874 R26 1.83373 0.00001 0.00000 0.00001 0.00001 1.83374 A1 1.92784 -0.00001 -0.00022 0.00000 -0.00021 1.92763 A2 1.93754 0.00000 0.00020 0.00002 0.00022 1.93776 A3 1.93455 0.00000 -0.00007 0.00004 -0.00003 1.93452 A4 1.89296 0.00000 -0.00006 -0.00003 -0.00008 1.89288 A5 1.87165 0.00000 0.00012 0.00000 0.00012 1.87177 A6 1.89749 0.00000 0.00001 -0.00003 -0.00002 1.89747 A7 1.95214 0.00003 0.00083 0.00004 0.00087 1.95301 A8 1.92205 0.00003 -0.00070 0.00002 -0.00068 1.92138 A9 1.82238 -0.00002 -0.00005 -0.00009 -0.00014 1.82224 A10 1.92636 -0.00007 -0.00075 0.00006 -0.00069 1.92567 A11 1.92053 0.00002 -0.00027 0.00001 -0.00025 1.92028 A12 1.91784 0.00002 0.00100 -0.00005 0.00095 1.91879 A13 1.96259 0.00003 0.00080 -0.00002 0.00078 1.96337 A14 1.85671 0.00000 0.00016 0.00004 0.00020 1.85690 A15 1.95700 -0.00006 -0.00076 -0.00001 -0.00077 1.95623 A16 1.87904 -0.00002 -0.00004 0.00003 -0.00001 1.87903 A17 1.92590 0.00004 -0.00053 -0.00008 -0.00061 1.92529 A18 1.87758 0.00001 0.00042 0.00004 0.00047 1.87805 A19 2.00926 -0.00001 -0.00032 -0.00001 -0.00033 2.00893 A20 1.89420 0.00001 -0.00002 0.00005 0.00003 1.89423 A21 1.90386 -0.00001 0.00019 0.00002 0.00021 1.90407 A22 1.91554 0.00000 -0.00015 -0.00007 -0.00022 1.91532 A23 1.87891 0.00001 0.00018 0.00002 0.00020 1.87911 A24 1.85607 0.00000 0.00016 -0.00001 0.00015 1.85622 A25 1.92617 0.00000 0.00009 0.00002 0.00012 1.92629 A26 1.94362 0.00000 -0.00012 0.00002 -0.00010 1.94351 A27 1.96403 0.00000 -0.00008 -0.00008 -0.00016 1.96387 A28 1.87529 0.00000 0.00003 0.00000 0.00004 1.87532 A29 1.87129 0.00000 0.00009 0.00003 0.00012 1.87142 A30 1.87961 0.00000 -0.00001 0.00001 0.00000 1.87962 A31 1.93467 0.00001 0.00011 -0.00002 0.00009 1.93476 A32 1.97016 -0.00003 0.00027 0.00005 0.00032 1.97048 A33 1.93875 0.00000 -0.00063 0.00000 -0.00063 1.93812 A34 1.86035 0.00002 -0.00013 -0.00005 -0.00018 1.86017 A35 1.86709 0.00000 0.00036 0.00001 0.00037 1.86746 A36 1.88808 0.00000 0.00005 0.00001 0.00006 1.88814 A37 1.89801 -0.00002 0.00073 -0.00004 0.00070 1.89871 A38 1.89545 0.00000 -0.00073 0.00002 -0.00070 1.89474 A39 2.01427 0.00002 0.00001 0.00003 0.00004 2.01431 A40 1.84592 -0.00001 -0.00018 0.00008 -0.00009 1.84583 A41 1.88443 0.00001 0.00026 -0.00008 0.00017 1.88460 A42 1.91832 0.00000 -0.00008 -0.00002 -0.00010 1.91822 A43 1.92641 0.00000 0.00000 -0.00003 -0.00003 1.92638 A44 1.96112 -0.00001 0.00002 0.00004 0.00006 1.96118 A45 1.93149 0.00001 0.00025 0.00005 0.00030 1.93178 A46 1.87230 0.00001 -0.00001 0.00000 -0.00001 1.87228 A47 1.88864 0.00000 0.00009 -0.00002 0.00006 1.88871 A48 1.88124 0.00000 -0.00037 -0.00003 -0.00039 1.88084 A49 1.87651 -0.00001 0.00020 0.00010 0.00030 1.87681 D1 -3.06530 0.00002 0.00145 -0.00070 0.00076 -3.06454 D2 -0.91645 -0.00003 0.00057 -0.00058 -0.00001 -0.91646 D3 1.14160 -0.00001 0.00138 -0.00068 0.00070 1.14230 D4 -0.96478 0.00002 0.00137 -0.00072 0.00066 -0.96412 D5 1.18407 -0.00003 0.00049 -0.00060 -0.00011 1.18396 D6 -3.04106 -0.00001 0.00130 -0.00070 0.00059 -3.04047 D7 1.14594 0.00002 0.00148 -0.00072 0.00076 1.14670 D8 -2.98839 -0.00003 0.00060 -0.00061 -0.00001 -2.98840 D9 -0.93034 -0.00001 0.00140 -0.00071 0.00070 -0.92964 D10 -0.80693 0.00001 0.01011 -0.00010 0.01001 -0.79692 D11 1.24592 0.00001 0.01059 -0.00005 0.01054 1.25646 D12 -2.98923 -0.00001 0.01079 0.00003 0.01082 -2.97841 D13 -2.95334 0.00000 0.01096 -0.00019 0.01077 -2.94257 D14 -0.90049 0.00000 0.01144 -0.00014 0.01130 -0.88918 D15 1.14755 -0.00002 0.01164 -0.00007 0.01157 1.15913 D16 1.21029 0.00001 0.01038 -0.00018 0.01019 1.22048 D17 -3.02005 0.00001 0.01086 -0.00013 0.01073 -3.00932 D18 -0.97201 -0.00001 0.01105 -0.00005 0.01100 -0.96101 D19 -3.13272 0.00001 0.00870 0.00020 0.00889 -3.12383 D20 -1.13185 -0.00001 0.00850 0.00029 0.00878 -1.12308 D21 1.03056 0.00000 0.00780 0.00031 0.00811 1.03867 D22 -0.96886 0.00002 0.00874 0.00030 0.00905 -0.95981 D23 1.03201 0.00000 0.00854 0.00039 0.00893 1.04094 D24 -3.08877 0.00001 0.00785 0.00042 0.00827 -3.08050 D25 1.15229 0.00002 0.00858 0.00033 0.00891 1.16120 D26 -3.13002 0.00000 0.00838 0.00042 0.00879 -3.12123 D27 -0.96761 0.00000 0.00768 0.00044 0.00813 -0.95949 D28 -3.03730 0.00000 0.00156 -0.00118 0.00038 -3.03693 D29 1.14827 -0.00003 0.00075 -0.00119 -0.00044 1.14784 D30 -0.97637 0.00003 0.00120 -0.00124 -0.00003 -0.97640 D31 -3.12381 0.00001 0.00054 0.00019 0.00074 -3.12307 D32 -0.96965 0.00001 0.00010 0.00014 0.00024 -0.96940 D33 1.04566 0.00001 0.00038 0.00016 0.00055 1.04621 D34 1.11981 0.00000 -0.00007 0.00013 0.00006 1.11987 D35 -3.00922 0.00000 -0.00051 0.00008 -0.00043 -3.00965 D36 -0.99391 0.00000 -0.00023 0.00010 -0.00013 -0.99404 D37 -0.92458 -0.00002 -0.00026 0.00010 -0.00016 -0.92474 D38 1.22958 -0.00002 -0.00070 0.00005 -0.00066 1.22892 D39 -3.03829 -0.00002 -0.00042 0.00007 -0.00035 -3.03865 D40 -3.00950 0.00002 0.00799 0.00042 0.00841 -3.00109 D41 -0.92392 0.00003 0.00809 0.00037 0.00846 -0.91546 D42 1.20033 0.00001 0.00788 0.00042 0.00830 1.20863 D43 1.07131 0.00000 0.00793 0.00051 0.00844 1.07975 D44 -3.12629 0.00001 0.00802 0.00047 0.00849 -3.11780 D45 -1.00204 -0.00001 0.00782 0.00051 0.00833 -0.99371 D46 -0.97398 0.00000 0.00802 0.00049 0.00851 -0.96547 D47 1.11160 0.00000 0.00811 0.00045 0.00856 1.12016 D48 -3.04733 -0.00001 0.00791 0.00049 0.00840 -3.03893 D49 -3.01517 0.00001 -0.00113 0.00031 -0.00082 -3.01600 D50 -0.93397 0.00000 -0.00111 0.00034 -0.00077 -0.93474 D51 1.17850 0.00000 -0.00126 0.00030 -0.00096 1.17754 D52 1.12522 0.00000 -0.00075 0.00030 -0.00045 1.12477 D53 -3.07676 0.00000 -0.00073 0.00033 -0.00040 -3.07716 D54 -0.96430 0.00000 -0.00088 0.00030 -0.00058 -0.96488 D55 -0.88794 0.00000 -0.00096 0.00034 -0.00062 -0.88856 D56 1.19327 0.00000 -0.00094 0.00037 -0.00057 1.19270 D57 -2.97745 0.00000 -0.00109 0.00034 -0.00075 -2.97820 D58 2.96181 0.00000 0.00186 0.00048 0.00234 2.96415 D59 -1.23235 0.00000 0.00186 0.00047 0.00234 -1.23001 D60 0.87157 0.00000 0.00159 0.00050 0.00208 0.87366 D61 0.83460 0.00000 0.00071 0.00057 0.00127 0.83587 D62 2.92362 0.00000 0.00072 0.00056 0.00128 2.92490 D63 -1.25564 0.00000 0.00044 0.00059 0.00102 -1.25462 D64 -1.17102 0.00000 0.00082 0.00052 0.00134 -1.16967 D65 0.91801 0.00000 0.00083 0.00052 0.00135 0.91936 D66 3.02193 0.00000 0.00055 0.00054 0.00109 3.02302 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.036594 0.001800 NO RMS Displacement 0.008957 0.001200 NO Predicted change in Energy=-8.537601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013168 -0.122299 0.024156 2 6 0 0.000078 0.029338 1.550076 3 6 0 1.451836 0.034481 2.150950 4 6 0 2.340291 -1.084633 1.560565 5 6 0 3.765743 -1.150500 2.125471 6 1 0 4.363613 -1.880799 1.568129 7 1 0 4.272815 -0.180072 2.045224 8 1 0 3.786188 -1.450607 3.178261 9 1 0 1.835814 -2.048005 1.713529 10 1 0 2.418305 -0.946024 0.476996 11 1 0 1.900839 1.000428 1.870693 12 6 0 1.442212 -0.046031 3.690219 13 1 0 2.447679 0.101521 4.094039 14 1 0 0.805299 0.714524 4.152478 15 1 0 1.100831 -1.032309 4.031363 16 6 0 -0.754257 1.326092 1.950671 17 1 0 -0.735036 1.422849 3.043630 18 1 0 -0.195005 2.189291 1.564874 19 6 0 -2.216665 1.404740 1.493965 20 1 0 -2.718825 2.256175 1.967045 21 1 0 -2.308438 1.534067 0.410788 22 1 0 -2.757026 0.493097 1.768468 23 8 0 -0.723751 -1.124825 2.018802 24 1 0 -0.842738 -1.026068 2.976777 25 1 0 -1.000746 -0.044691 -0.375845 26 1 0 0.630715 0.653542 -0.442848 27 1 0 0.401497 -1.100924 -0.265686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533492 0.000000 3 C 2.572469 1.571202 0.000000 4 C 2.949939 2.591841 1.546067 0.000000 5 C 4.422052 3.987898 2.599807 1.534722 0.000000 6 H 4.939893 4.763338 3.533613 2.174343 1.096091 7 H 4.715151 4.306427 2.831102 2.188099 1.097858 8 H 5.093963 4.379024 2.951280 2.200340 1.094920 9 H 3.143941 2.777049 2.162296 1.098172 2.167911 10 H 2.582300 2.819691 2.167389 1.095181 2.138894 11 H 2.869410 2.158403 1.101454 2.153317 2.858193 12 C 3.935480 2.581791 1.541403 2.533903 3.011160 13 H 4.747724 3.530964 2.184443 2.799461 2.679572 14 H 4.286116 2.808978 2.210562 3.508729 4.043674 15 H 4.250746 2.914711 2.190251 2.764749 3.278437 16 C 2.529474 1.552762 2.564219 3.942081 5.156982 17 H 3.473401 2.170938 2.739864 4.236105 5.265184 18 H 2.785785 2.168796 2.774667 4.140812 5.211142 19 C 3.076416 2.609373 3.970785 5.193001 6.535844 20 H 4.110443 3.539081 4.729076 6.076255 7.326674 21 H 2.878000 2.981850 4.406425 5.458045 6.858769 22 H 3.330963 2.804352 4.251016 5.339953 6.736125 23 O 2.350898 1.440738 2.468731 3.098379 4.490835 24 H 3.204269 1.964610 2.659289 3.484358 4.688102 25 H 1.092724 2.171705 3.522232 3.999211 5.495345 26 H 1.096077 2.181531 2.790208 3.155561 4.436128 27 H 1.092024 2.176149 2.869231 2.663528 4.127740 6 7 8 9 10 6 H 0.000000 7 H 1.768710 0.000000 8 H 1.763806 1.770548 0.000000 9 H 2.537492 3.088393 2.511231 0.000000 10 H 2.418387 2.546611 3.069616 1.755754 0.000000 11 H 3.802403 2.655242 3.357357 3.053174 2.449253 12 C 4.050212 3.276628 2.780136 2.840797 3.476715 13 H 3.739065 2.758271 2.244850 3.265221 3.765795 14 H 5.106482 4.155056 3.810852 3.826487 4.343775 15 H 4.175308 3.838299 2.848490 2.635183 3.791663 16 C 6.051701 5.248707 5.461930 4.260193 4.171257 17 H 6.251993 5.352079 5.358763 4.519433 4.705607 18 H 6.111190 5.079964 5.630433 4.701171 4.224106 19 C 7.355292 6.702900 6.857412 5.328437 5.295589 20 H 8.211858 7.404353 7.584357 6.271760 6.234134 21 H 7.583997 6.994465 7.328823 5.630559 5.338290 22 H 7.508596 7.067420 6.969875 5.249229 5.524765 23 O 5.162933 5.085168 4.667979 2.738034 3.504519 24 H 5.460855 5.268053 4.652717 3.132856 4.109709 25 H 5.993886 5.804339 6.125603 4.052755 3.637259 26 H 4.939781 4.488910 5.243747 3.660681 2.569086 27 H 4.435025 4.601671 4.841403 2.621359 2.154782 11 12 13 14 15 11 H 0.000000 12 C 2.148508 0.000000 13 H 2.459742 1.093529 0.000000 14 H 2.547252 1.094434 1.754024 0.000000 15 H 3.072544 1.098028 1.761675 1.775791 0.000000 16 C 2.676189 3.119812 4.043018 2.766620 3.651396 17 H 2.915829 2.704829 3.602630 2.025809 3.220843 18 H 2.428885 3.492024 4.211797 3.141853 4.259280 19 C 4.154423 4.507288 5.496805 4.083669 4.835636 20 H 4.788265 5.058034 5.988272 4.424054 5.446587 21 H 4.487104 5.226734 6.183783 4.936320 5.596245 22 H 4.686528 4.649450 5.714068 4.292167 4.725529 23 O 3.380401 2.940889 3.983529 3.205273 2.718099 24 H 3.585710 2.586594 3.653296 2.669824 2.211256 25 H 3.815548 4.743514 5.647378 4.933956 4.981516 26 H 2.661957 4.269680 4.918274 4.599045 4.804338 27 H 3.350795 4.224343 4.963863 4.793651 4.354125 16 17 18 19 20 16 C 0.000000 17 H 1.097402 0.000000 18 H 1.098506 1.750939 0.000000 19 C 1.534080 2.144065 2.169714 0.000000 20 H 2.173672 2.406010 2.556537 1.095861 0.000000 21 H 2.197720 3.069172 2.495563 1.094724 1.764028 22 H 2.176732 2.564941 3.079363 1.094730 1.774636 23 O 2.452054 2.746096 3.386590 2.983780 3.926087 24 H 2.567758 2.452196 3.570933 3.161524 3.913104 25 H 2.711546 3.730562 3.066968 2.659981 3.706065 26 H 2.845945 3.822648 2.659189 3.524643 4.426673 27 H 3.484023 4.314246 3.812124 4.028585 5.098197 21 22 23 24 25 21 H 0.000000 22 H 1.768656 0.000000 23 O 3.488072 2.610469 0.000000 24 H 3.909842 2.726238 0.970374 0.000000 25 H 2.195752 2.823441 2.641543 3.496876 0.000000 26 H 3.184751 4.048759 3.325190 4.084848 1.775861 27 H 3.839862 4.081049 2.546692 3.473800 1.758991 26 27 26 H 0.000000 27 H 1.778223 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 -0.814203 -1.728148 -0.192516 2 6 0 -0.632375 -0.227532 0.065719 3 6 0 0.790112 0.274585 -0.373694 4 6 0 1.921952 -0.665464 0.101243 5 6 0 3.340994 -0.217454 -0.274227 6 1 0 4.067892 -0.995864 -0.015166 7 1 0 3.429060 -0.030537 -1.352466 8 1 0 3.644281 0.696013 0.247735 9 1 0 1.845556 -0.781081 1.190636 10 1 0 1.763756 -1.661223 -0.326378 11 1 0 0.794005 0.272366 -1.475140 12 6 0 1.063861 1.718697 0.090552 13 1 0 1.993340 2.097528 -0.343454 14 1 0 0.274426 2.417398 -0.203381 15 1 0 1.175825 1.767560 1.181763 16 6 0 -1.739104 0.577731 -0.667611 17 1 0 -1.578331 1.647616 -0.483790 18 1 0 -1.613525 0.438831 -1.750040 19 6 0 -3.178911 0.238524 -0.261045 20 1 0 -3.877394 0.967864 -0.686598 21 1 0 -3.488642 -0.751166 -0.611760 22 1 0 -3.287431 0.255962 0.828153 23 8 0 -0.786154 -0.087924 1.491407 24 1 0 -0.774490 0.860741 1.695185 25 1 0 -1.834729 -2.035938 0.047980 26 1 0 -0.616134 -1.973364 -1.242289 27 1 0 -0.142190 -2.314952 0.437227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7711756 0.9296727 0.8385317 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 511.6481348829 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002163 0.000139 -0.000102 Ang= 0.25 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) = -390.916085313 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000010420 -0.000001871 -0.000009749 2 6 -0.000006634 -0.000018496 0.000000116 3 6 0.000025597 -0.000010036 -0.000006417 4 6 0.000006550 -0.000004331 0.000002245 5 6 0.000000370 0.000004611 -0.000000510 6 1 -0.000004012 -0.000003314 0.000000783 7 1 0.000001366 -0.000002978 0.000004315 8 1 0.000001357 -0.000003766 0.000006341 9 1 0.000010312 0.000002133 -0.000002348 10 1 -0.000020786 0.000003996 -0.000003935 11 1 -0.000001079 -0.000009944 0.000014417 12 6 0.000011391 -0.000006490 -0.000000070 13 1 -0.000006940 -0.000006375 0.000002364 14 1 -0.000052730 0.000003544 -0.000012195 15 1 -0.000008706 0.000009478 0.000005276 16 6 -0.000008533 -0.000004652 -0.000021000 17 1 0.000048275 0.000009283 0.000023046 18 1 0.000010394 0.000021630 0.000018678 19 6 -0.000001161 0.000004491 0.000020950 20 1 0.000005220 0.000001013 -0.000000509 21 1 0.000015556 0.000004623 -0.000020469 22 1 -0.000000843 0.000005260 -0.000002879 23 8 -0.000048671 -0.000034320 -0.000014416 24 1 0.000010758 0.000013560 -0.000013728 25 1 -0.000001343 0.000002219 0.000005399 26 1 -0.000005713 0.000014888 0.000005368 27 1 0.000009587 0.000005843 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052730 RMS 0.000014136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083054 RMS 0.000019193 Search for a local minimum. Step number 23 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 2.80D-07 DEPred=-8.54D-07 R=-3.28D-01 Trust test=-3.28D-01 RLast= 4.90D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00009 0.00175 0.00229 0.00242 0.00299 Eigenvalues --- 0.00318 0.00394 0.00702 0.03048 0.03335 Eigenvalues --- 0.03462 0.04087 0.04651 0.04718 0.04902 Eigenvalues --- 0.05151 0.05238 0.05317 0.05348 0.05460 Eigenvalues --- 0.05492 0.05531 0.05541 0.05581 0.07155 Eigenvalues --- 0.08143 0.08621 0.08909 0.12172 0.12536 Eigenvalues --- 0.12568 0.15155 0.15647 0.15872 0.15971 Eigenvalues --- 0.15999 0.16010 0.16015 0.16049 0.16070 Eigenvalues --- 0.16142 0.16205 0.16508 0.17040 0.18179 Eigenvalues --- 0.21073 0.23561 0.24770 0.25084 0.27501 Eigenvalues --- 0.28333 0.28635 0.28922 0.29765 0.29956 Eigenvalues --- 0.30736 0.31252 0.31901 0.32056 0.32080 Eigenvalues --- 0.32106 0.32141 0.32174 0.32199 0.32256 Eigenvalues --- 0.32294 0.32357 0.32373 0.32546 0.32871 Eigenvalues --- 0.33639 0.34104 0.35016 0.37921 0.59852 Eigenvalue 1 is 9.17D-05 Eigenvector: D15 D14 D13 D18 D17 1 0.23346 0.23285 0.22355 0.22206 0.22145 D12 D11 D16 D10 D22 1 0.21957 0.21896 0.21215 0.20965 0.18477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.41637153D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94258 0.40332 -1.52556 2.56210 -1.38244 Iteration 1 RMS(Cart)= 0.00184202 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 -0.00001 0.00009 -0.00007 0.00001 2.89789 R2 2.06495 0.00000 -0.00001 -0.00001 -0.00001 2.06494 R3 2.07129 0.00000 0.00000 0.00001 0.00001 2.07129 R4 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R5 2.96914 -0.00002 0.00000 0.00000 0.00000 2.96914 R6 2.93429 0.00000 -0.00004 0.00002 -0.00002 2.93428 R7 2.72260 0.00003 0.00010 0.00001 0.00011 2.72271 R8 2.92164 -0.00001 -0.00001 0.00000 0.00000 2.92164 R9 2.08145 -0.00001 0.00000 0.00002 0.00001 2.08146 R10 2.91283 -0.00001 -0.00005 0.00002 -0.00003 2.91280 R11 2.90020 0.00001 0.00000 -0.00001 -0.00001 2.90019 R12 2.07524 -0.00001 -0.00003 0.00002 -0.00002 2.07522 R13 2.06959 0.00000 0.00001 -0.00002 -0.00001 2.06959 R14 2.07131 0.00000 0.00001 0.00000 0.00000 2.07131 R15 2.07465 0.00000 0.00001 0.00000 0.00001 2.07466 R16 2.06910 0.00000 0.00002 0.00000 0.00001 2.06911 R17 2.06647 0.00000 0.00001 -0.00001 0.00000 2.06647 R18 2.06818 0.00003 -0.00004 0.00002 -0.00002 2.06816 R19 2.07497 -0.00001 0.00002 0.00002 0.00004 2.07501 R20 2.07379 0.00002 0.00001 0.00000 0.00001 2.07380 R21 2.07587 0.00001 0.00001 0.00002 0.00004 2.07591 R22 2.89899 -0.00001 0.00000 0.00000 0.00000 2.89899 R23 2.07088 0.00000 0.00000 0.00000 0.00000 2.07087 R24 2.06873 0.00002 0.00000 0.00001 0.00001 2.06874 R25 2.06874 0.00000 0.00001 0.00000 0.00001 2.06875 R26 1.83374 -0.00001 0.00000 -0.00001 -0.00001 1.83374 A1 1.92763 -0.00001 0.00003 -0.00003 0.00000 1.92763 A2 1.93776 -0.00001 -0.00004 -0.00002 -0.00006 1.93770 A3 1.93452 0.00000 0.00000 0.00002 0.00001 1.93453 A4 1.89288 0.00001 0.00003 0.00001 0.00004 1.89292 A5 1.87177 0.00001 -0.00002 -0.00001 -0.00003 1.87174 A6 1.89747 0.00001 0.00000 0.00003 0.00004 1.89750 A7 1.95301 0.00004 -0.00017 0.00000 -0.00017 1.95284 A8 1.92138 0.00003 0.00013 0.00002 0.00015 1.92153 A9 1.82224 -0.00003 0.00015 -0.00012 0.00003 1.82227 A10 1.92567 -0.00008 0.00005 -0.00003 0.00002 1.92570 A11 1.92028 0.00003 0.00003 0.00009 0.00011 1.92039 A12 1.91879 0.00002 -0.00020 0.00005 -0.00014 1.91865 A13 1.96337 0.00004 -0.00010 0.00001 -0.00009 1.96327 A14 1.85690 0.00000 -0.00009 0.00001 -0.00008 1.85683 A15 1.95623 -0.00008 0.00014 -0.00003 0.00012 1.95634 A16 1.87903 -0.00002 -0.00003 0.00002 -0.00002 1.87901 A17 1.92529 0.00005 0.00019 -0.00002 0.00017 1.92545 A18 1.87805 0.00001 -0.00013 0.00001 -0.00011 1.87794 A19 2.00893 -0.00001 0.00005 -0.00001 0.00004 2.00897 A20 1.89423 0.00001 -0.00003 0.00005 0.00002 1.89424 A21 1.90407 -0.00001 -0.00003 -0.00005 -0.00008 1.90399 A22 1.91532 0.00000 0.00009 -0.00001 0.00008 1.91540 A23 1.87911 0.00001 -0.00004 0.00001 -0.00003 1.87907 A24 1.85622 0.00000 -0.00003 0.00001 -0.00003 1.85619 A25 1.92629 -0.00001 -0.00002 -0.00001 -0.00003 1.92626 A26 1.94351 0.00000 0.00001 -0.00001 0.00000 1.94352 A27 1.96387 0.00001 0.00007 -0.00001 0.00005 1.96392 A28 1.87532 0.00000 -0.00001 0.00001 0.00000 1.87532 A29 1.87142 0.00000 -0.00004 0.00002 -0.00002 1.87139 A30 1.87962 0.00000 -0.00001 0.00001 0.00000 1.87961 A31 1.93476 0.00001 0.00002 -0.00003 -0.00001 1.93475 A32 1.97048 -0.00005 -0.00012 0.00000 -0.00012 1.97036 A33 1.93812 0.00002 0.00011 0.00003 0.00014 1.93826 A34 1.86017 0.00002 0.00009 -0.00001 0.00009 1.86025 A35 1.86746 0.00000 -0.00006 -0.00002 -0.00007 1.86739 A36 1.88814 0.00000 -0.00005 0.00002 -0.00003 1.88811 A37 1.89871 -0.00002 -0.00011 -0.00007 -0.00018 1.89853 A38 1.89474 0.00001 0.00013 0.00002 0.00015 1.89490 A39 2.01431 0.00000 -0.00005 0.00007 0.00002 2.01432 A40 1.84583 -0.00001 -0.00006 0.00001 -0.00005 1.84578 A41 1.88460 0.00003 0.00006 -0.00004 0.00001 1.88461 A42 1.91822 0.00000 0.00003 0.00000 0.00003 1.91826 A43 1.92638 0.00000 0.00003 -0.00001 0.00002 1.92640 A44 1.96118 -0.00002 -0.00004 -0.00001 -0.00005 1.96112 A45 1.93178 0.00001 -0.00007 0.00000 -0.00007 1.93171 A46 1.87228 0.00001 0.00002 0.00000 0.00002 1.87230 A47 1.88871 0.00000 -0.00001 0.00000 -0.00001 1.88870 A48 1.88084 0.00001 0.00007 0.00003 0.00010 1.88094 A49 1.87681 -0.00004 -0.00013 0.00002 -0.00011 1.87670 D1 -3.06454 0.00003 0.00004 -0.00016 -0.00012 -3.06466 D2 -0.91646 -0.00003 0.00009 -0.00019 -0.00010 -0.91656 D3 1.14230 -0.00001 0.00000 -0.00018 -0.00018 1.14212 D4 -0.96412 0.00002 0.00007 -0.00018 -0.00011 -0.96423 D5 1.18396 -0.00004 0.00012 -0.00021 -0.00009 1.18387 D6 -3.04047 -0.00001 0.00004 -0.00021 -0.00017 -3.04064 D7 1.14670 0.00003 0.00004 -0.00014 -0.00010 1.14660 D8 -2.98840 -0.00003 0.00010 -0.00017 -0.00008 -2.98848 D9 -0.92964 -0.00001 0.00001 -0.00017 -0.00016 -0.92980 D10 -0.79692 0.00001 -0.00203 0.00003 -0.00201 -0.79893 D11 1.25646 0.00001 -0.00219 0.00006 -0.00212 1.25434 D12 -2.97841 -0.00003 -0.00232 0.00007 -0.00225 -2.98066 D13 -2.94257 0.00001 -0.00212 0.00003 -0.00210 -2.94467 D14 -0.88918 0.00000 -0.00228 0.00006 -0.00221 -0.89140 D15 1.15913 -0.00003 -0.00241 0.00007 -0.00234 1.15679 D16 1.22048 0.00002 -0.00193 -0.00007 -0.00200 1.21848 D17 -3.00932 0.00001 -0.00208 -0.00004 -0.00212 -3.01144 D18 -0.96101 -0.00002 -0.00221 -0.00003 -0.00225 -0.96325 D19 -3.12383 0.00001 -0.00198 0.00015 -0.00183 -3.12566 D20 -1.12308 -0.00001 -0.00204 0.00014 -0.00190 -1.12498 D21 1.03867 -0.00001 -0.00193 0.00021 -0.00172 1.03694 D22 -0.95981 0.00002 -0.00208 0.00014 -0.00193 -0.96175 D23 1.04094 0.00000 -0.00213 0.00013 -0.00200 1.03894 D24 -3.08050 0.00000 -0.00203 0.00020 -0.00182 -3.08232 D25 1.16120 0.00002 -0.00213 0.00026 -0.00187 1.15933 D26 -3.12123 0.00000 -0.00219 0.00025 -0.00194 -3.12317 D27 -0.95949 0.00000 -0.00208 0.00032 -0.00176 -0.96125 D28 -3.03693 0.00000 0.00083 -0.00071 0.00012 -3.03681 D29 1.14784 -0.00004 0.00093 -0.00068 0.00025 1.14808 D30 -0.97640 0.00003 0.00097 -0.00073 0.00024 -0.97616 D31 -3.12307 0.00001 -0.00061 0.00015 -0.00046 -3.12353 D32 -0.96940 0.00001 -0.00050 0.00017 -0.00032 -0.96972 D33 1.04621 0.00000 -0.00057 0.00019 -0.00038 1.04583 D34 1.11987 -0.00001 -0.00042 0.00012 -0.00030 1.11957 D35 -3.00965 0.00000 -0.00031 0.00014 -0.00016 -3.00981 D36 -0.99404 -0.00001 -0.00038 0.00016 -0.00023 -0.99426 D37 -0.92474 -0.00003 -0.00035 0.00010 -0.00025 -0.92499 D38 1.22892 -0.00002 -0.00023 0.00013 -0.00011 1.22882 D39 -3.03865 -0.00003 -0.00031 0.00014 -0.00017 -3.03882 D40 -3.00109 0.00003 -0.00191 0.00015 -0.00176 -3.00285 D41 -0.91546 0.00004 -0.00186 0.00013 -0.00173 -0.91719 D42 1.20863 0.00002 -0.00193 0.00017 -0.00176 1.20688 D43 1.07975 0.00000 -0.00203 0.00018 -0.00185 1.07790 D44 -3.11780 0.00000 -0.00198 0.00015 -0.00183 -3.11963 D45 -0.99371 -0.00002 -0.00205 0.00020 -0.00185 -0.99556 D46 -0.96547 0.00000 -0.00202 0.00016 -0.00186 -0.96733 D47 1.12016 0.00000 -0.00197 0.00013 -0.00183 1.11833 D48 -3.03893 -0.00002 -0.00203 0.00018 -0.00186 -3.04079 D49 -3.01600 0.00001 -0.00002 0.00004 0.00002 -3.01598 D50 -0.93474 0.00000 -0.00004 0.00003 0.00000 -0.93474 D51 1.17754 0.00001 0.00000 0.00003 0.00003 1.17758 D52 1.12477 0.00000 -0.00007 -0.00002 -0.00009 1.12468 D53 -3.07716 0.00000 -0.00009 -0.00002 -0.00011 -3.07727 D54 -0.96488 0.00000 -0.00005 -0.00002 -0.00007 -0.96496 D55 -0.88856 0.00000 -0.00005 -0.00003 -0.00008 -0.88863 D56 1.19270 -0.00001 -0.00007 -0.00003 -0.00010 1.19260 D57 -2.97820 -0.00001 -0.00003 -0.00003 -0.00006 -2.97827 D58 2.96415 0.00000 -0.00058 0.00000 -0.00057 2.96357 D59 -1.23001 0.00000 -0.00056 -0.00001 -0.00057 -1.23059 D60 0.87366 -0.00001 -0.00054 0.00001 -0.00053 0.87312 D61 0.83587 0.00000 -0.00044 0.00008 -0.00036 0.83551 D62 2.92490 0.00000 -0.00042 0.00006 -0.00036 2.92454 D63 -1.25462 0.00000 -0.00041 0.00008 -0.00032 -1.25494 D64 -1.16967 0.00001 -0.00041 0.00008 -0.00033 -1.17000 D65 0.91936 0.00001 -0.00040 0.00007 -0.00033 0.91903 D66 3.02302 0.00000 -0.00038 0.00009 -0.00029 3.02273 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007295 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-7.371323D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013228 -0.121302 0.024011 2 6 0 0.000095 0.029090 1.550061 3 6 0 1.451968 0.034438 2.150659 4 6 0 2.339882 -1.085583 1.561187 5 6 0 3.765654 -1.151029 2.125318 6 1 0 4.363019 -1.882146 1.568504 7 1 0 4.272880 -0.180805 2.043540 8 1 0 3.786732 -1.449843 3.178471 9 1 0 1.835273 -2.048655 1.715530 10 1 0 2.417312 -0.948255 0.477416 11 1 0 1.901169 0.999942 1.869170 12 6 0 1.442778 -0.044125 3.690013 13 1 0 2.448716 0.101790 4.093248 14 1 0 0.807623 0.718384 4.151444 15 1 0 1.099445 -1.029221 4.032682 16 6 0 -0.754855 1.325074 1.951948 17 1 0 -0.737099 1.419662 3.045125 18 1 0 -0.195152 2.189119 1.568653 19 6 0 -2.216656 1.404462 1.493435 20 1 0 -2.719672 2.254675 1.967798 21 1 0 -2.306924 1.536290 0.410428 22 1 0 -2.757133 0.492045 1.765148 23 8 0 -0.723248 -1.125804 2.017919 24 1 0 -0.842287 -1.027710 2.975952 25 1 0 -1.000741 -0.043997 -0.375891 26 1 0 0.630303 0.655318 -0.442327 27 1 0 0.402126 -1.099456 -0.266651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533499 0.000000 3 C 2.572326 1.571203 0.000000 4 C 2.950605 2.591760 1.546065 0.000000 5 C 4.422277 3.987860 2.599831 1.534715 0.000000 6 H 4.940315 4.763220 3.533613 2.174316 1.096093 7 H 4.714518 4.306305 2.831140 2.188097 1.097861 8 H 5.094602 4.379221 2.951375 2.200378 1.094927 9 H 3.145756 2.777099 2.162299 1.098162 2.167955 10 H 2.582450 2.819345 2.167329 1.095177 2.138860 11 H 2.868122 2.158348 1.101461 2.153309 2.858075 12 C 3.935626 2.581877 1.541385 2.534034 3.011521 13 H 4.747638 3.531123 2.184421 2.798755 2.678923 14 H 4.286239 2.809701 2.210453 3.508781 4.043494 15 H 4.251309 2.914103 2.190354 2.765890 3.280479 16 C 2.529604 1.552752 2.564233 3.942253 5.157145 17 H 3.473427 2.170798 2.740607 4.236289 5.265860 18 H 2.787004 2.168915 2.773875 4.141271 5.210993 19 C 3.075637 2.609376 3.970857 5.192972 6.535889 20 H 4.110026 3.539049 4.729214 6.076326 7.326874 21 H 2.877505 2.982072 4.406045 5.458139 6.858479 22 H 3.329062 2.804086 4.251417 5.339483 6.736183 23 O 2.350976 1.440797 2.468875 3.097255 4.490257 24 H 3.204284 1.964586 2.659487 3.482974 4.687420 25 H 1.092717 2.171706 3.522128 3.999617 5.495460 26 H 1.096080 2.181498 2.790018 3.157129 4.436903 27 H 1.092021 2.176163 2.869019 2.663848 4.127650 6 7 8 9 10 6 H 0.000000 7 H 1.768712 0.000000 8 H 1.763799 1.770555 0.000000 9 H 2.537487 3.088427 2.511366 0.000000 10 H 2.418347 2.546538 3.069625 1.755726 0.000000 11 H 3.802307 2.655105 3.357241 3.053178 2.449256 12 C 4.050547 3.277046 2.780618 2.840911 3.476772 13 H 3.738300 2.758393 2.243806 3.264087 3.765344 14 H 5.106386 4.154493 3.810902 3.827042 4.343646 15 H 4.177388 3.840206 2.850984 2.636263 3.792524 16 C 6.051936 5.249208 5.461734 4.259895 4.171919 17 H 6.252484 5.353930 5.358814 4.518202 4.706429 18 H 6.111638 5.079898 5.629294 4.701375 4.225977 19 C 7.355240 6.702967 6.857628 5.328365 5.295397 20 H 8.212017 7.404936 7.584357 6.271348 6.234468 21 H 7.583864 6.993518 7.328826 5.631423 5.338151 22 H 7.508130 7.067624 6.970694 5.248601 5.523368 23 O 5.161796 5.084778 4.668168 2.736626 3.502540 24 H 5.459504 5.267976 4.652636 3.130547 4.107794 25 H 5.994113 5.803744 6.126156 4.054094 3.637156 26 H 4.941187 4.488541 5.244513 3.663300 2.571143 27 H 4.434983 4.600396 4.842230 2.623725 2.153479 11 12 13 14 15 11 H 0.000000 12 C 2.148411 0.000000 13 H 2.460286 1.093527 0.000000 14 H 2.546349 1.094423 1.754071 0.000000 15 H 3.072629 1.098049 1.761643 1.775778 0.000000 16 C 2.677130 3.118521 4.042828 2.765356 3.648368 17 H 2.918817 2.703779 3.603439 2.025314 3.216394 18 H 2.428788 3.488605 4.209579 3.136786 4.255012 19 C 4.154671 4.507197 5.497425 4.084358 4.833954 20 H 4.789180 5.057321 5.988713 4.423834 5.443654 21 H 4.485938 5.226248 6.183613 4.936048 5.595170 22 H 4.687062 4.651004 5.716049 4.295710 4.725374 23 O 3.380604 2.942380 3.984386 3.208820 2.718604 24 H 3.586487 2.588213 3.654425 2.674477 2.210657 25 H 3.814602 4.743666 5.647407 4.934386 4.981663 26 H 2.660241 4.269142 4.917769 4.597624 4.804526 27 H 3.349079 4.225148 4.963893 4.794636 4.356082 16 17 18 19 20 16 C 0.000000 17 H 1.097406 0.000000 18 H 1.098524 1.750926 0.000000 19 C 1.534079 2.144076 2.169752 0.000000 20 H 2.173686 2.405925 2.556720 1.095859 0.000000 21 H 2.197684 3.069134 2.495447 1.094729 1.764041 22 H 2.176683 2.565025 3.079354 1.094736 1.774636 23 O 2.451970 2.744949 3.386656 2.984560 3.926303 24 H 2.567454 2.450608 3.570331 3.162626 3.913438 25 H 2.711761 3.730303 3.068718 2.659109 3.705603 26 H 2.846012 3.823131 2.660444 3.523289 4.425943 27 H 3.484125 4.314122 3.813110 4.028092 5.097899 21 22 23 24 25 21 H 0.000000 22 H 1.768729 0.000000 23 O 3.489814 2.611133 0.000000 24 H 3.911671 2.728064 0.970371 0.000000 25 H 2.195841 2.820692 2.641521 3.496805 0.000000 26 H 3.182861 4.046520 3.325252 4.084817 1.775883 27 H 3.839862 4.079460 2.546845 3.473929 1.758966 26 27 26 H 0.000000 27 H 1.778246 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 -0.814677 -1.727716 -0.194991 2 6 0 -0.632335 -0.227573 0.065664 3 6 0 0.790158 0.274647 -0.373619 4 6 0 1.921951 -0.665230 0.101768 5 6 0 3.341020 -0.217593 -0.274017 6 1 0 4.067813 -0.995971 -0.014559 7 1 0 3.429060 -0.031291 -1.352367 8 1 0 3.644502 0.696116 0.247423 9 1 0 1.845542 -0.780359 1.191202 10 1 0 1.763620 -1.661163 -0.325389 11 1 0 0.794195 0.272048 -1.475069 12 6 0 1.063655 1.718993 0.089991 13 1 0 1.994095 2.097081 -0.342594 14 1 0 0.274992 2.417684 -0.205988 15 1 0 1.173647 1.768825 1.181380 16 6 0 -1.739090 0.579395 -0.665729 17 1 0 -1.578762 1.648750 -0.478445 18 1 0 -1.613010 0.444025 -1.748566 19 6 0 -3.178931 0.238375 -0.260807 20 1 0 -3.877496 0.969010 -0.683995 21 1 0 -3.488236 -0.750169 -0.615128 22 1 0 -3.287725 0.252006 0.828425 23 8 0 -0.785535 -0.090240 1.491695 24 1 0 -0.773620 0.858111 1.696898 25 1 0 -1.835137 -2.035657 0.045555 26 1 0 -0.617230 -1.971157 -1.245297 27 1 0 -0.142481 -2.315753 0.433400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7710006 0.9297021 0.8385148 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 511.6444470769 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000442 -0.000018 0.000015 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.916085456 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000006230 0.000001165 -0.000003108 2 6 -0.000007909 -0.000027297 -0.000001939 3 6 0.000021168 -0.000005369 -0.000002888 4 6 0.000000728 -0.000002026 0.000001179 5 6 0.000004254 0.000000819 0.000001384 6 1 -0.000002924 -0.000001980 0.000001669 7 1 -0.000000005 -0.000004858 0.000005515 8 1 -0.000000959 -0.000004132 0.000001558 9 1 0.000010210 0.000000916 -0.000001869 10 1 -0.000016711 0.000000441 -0.000003548 11 1 -0.000001438 -0.000012019 0.000013142 12 6 0.000006427 -0.000010258 0.000004479 13 1 -0.000008558 -0.000003467 0.000004181 14 1 -0.000040693 -0.000000655 -0.000007085 15 1 -0.000006398 0.000008169 0.000000734 16 6 -0.000006913 0.000001267 -0.000015018 17 1 0.000036389 0.000007184 0.000016667 18 1 0.000005108 0.000010867 0.000014073 19 6 0.000003897 0.000002542 0.000015218 20 1 0.000004803 0.000001379 -0.000000307 21 1 0.000011251 0.000003447 -0.000013633 22 1 -0.000002340 0.000006191 -0.000004585 23 8 -0.000027700 0.000000486 -0.000021053 24 1 0.000007788 0.000007236 -0.000007408 25 1 -0.000000709 0.000002802 0.000001368 26 1 -0.000006375 0.000010575 0.000003293 27 1 0.000011377 0.000006575 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040693 RMS 0.000010502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061872 RMS 0.000014190 Search for a local minimum. Step number 24 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.43D-07 DEPred=-7.37D-08 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00009 0.00183 0.00233 0.00242 0.00291 Eigenvalues --- 0.00311 0.00426 0.00637 0.03108 0.03336 Eigenvalues --- 0.03460 0.04164 0.04657 0.04716 0.04914 Eigenvalues --- 0.05144 0.05220 0.05320 0.05341 0.05463 Eigenvalues --- 0.05497 0.05508 0.05545 0.05565 0.07253 Eigenvalues --- 0.08200 0.08640 0.08832 0.12228 0.12570 Eigenvalues --- 0.13081 0.15154 0.15663 0.15837 0.15949 Eigenvalues --- 0.16004 0.16013 0.16017 0.16037 0.16064 Eigenvalues --- 0.16113 0.16204 0.16535 0.17155 0.18159 Eigenvalues --- 0.18893 0.21813 0.24072 0.25116 0.26960 Eigenvalues --- 0.28409 0.28501 0.28816 0.29847 0.30240 Eigenvalues --- 0.30824 0.31461 0.31909 0.32064 0.32068 Eigenvalues --- 0.32098 0.32111 0.32174 0.32196 0.32259 Eigenvalues --- 0.32268 0.32369 0.32413 0.32474 0.32792 Eigenvalues --- 0.33112 0.33767 0.35703 0.37293 0.59763 Eigenvalue 1 is 9.37D-05 Eigenvector: D14 D15 D13 D17 D18 1 0.22965 0.22805 0.22065 0.21878 0.21719 D11 D12 D16 D10 D22 1 0.21448 0.21288 0.20979 0.20549 0.18343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.26419976D-07. DidBck=F Rises=F RFO-DIIS coefs: 7.37993 2.34637 -0.83723 -8.42622 0.53715 Iteration 1 RMS(Cart)= 0.01820884 RMS(Int)= 0.00014648 Iteration 2 RMS(Cart)= 0.00019704 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89789 -0.00001 -0.00022 -0.00002 -0.00023 2.89766 R2 2.06494 0.00000 0.00012 0.00001 0.00013 2.06507 R3 2.07129 0.00000 -0.00003 0.00001 -0.00001 2.07128 R4 2.06362 0.00000 0.00004 0.00001 0.00006 2.06368 R5 2.96914 -0.00001 0.00012 -0.00017 -0.00005 2.96909 R6 2.93428 0.00000 0.00041 -0.00002 0.00038 2.93466 R7 2.72271 0.00000 -0.00035 0.00019 -0.00016 2.72255 R8 2.92164 0.00000 -0.00041 -0.00003 -0.00045 2.92119 R9 2.08146 -0.00001 -0.00012 0.00005 -0.00007 2.08139 R10 2.91280 0.00000 0.00024 0.00001 0.00025 2.91305 R11 2.90019 0.00001 0.00001 0.00003 0.00003 2.90023 R12 2.07522 -0.00001 0.00015 0.00003 0.00018 2.07540 R13 2.06959 0.00000 0.00000 0.00007 0.00007 2.06965 R14 2.07131 0.00000 -0.00002 0.00001 -0.00001 2.07130 R15 2.07466 0.00000 -0.00002 0.00001 -0.00001 2.07465 R16 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R17 2.06647 0.00000 0.00003 -0.00001 0.00002 2.06649 R18 2.06816 0.00002 0.00033 0.00004 0.00037 2.06853 R19 2.07501 -0.00001 -0.00033 -0.00002 -0.00035 2.07466 R20 2.07380 0.00002 0.00006 0.00004 0.00010 2.07390 R21 2.07591 0.00000 -0.00006 0.00002 -0.00004 2.07587 R22 2.89899 -0.00001 -0.00017 0.00001 -0.00015 2.89884 R23 2.07087 0.00000 -0.00002 0.00000 -0.00002 2.07086 R24 2.06874 0.00001 0.00013 0.00000 0.00013 2.06887 R25 2.06875 0.00000 -0.00010 -0.00001 -0.00011 2.06865 R26 1.83374 0.00000 0.00000 -0.00004 -0.00004 1.83369 A1 1.92763 -0.00001 -0.00076 0.00012 -0.00064 1.92699 A2 1.93770 0.00000 0.00026 0.00008 0.00034 1.93804 A3 1.93453 0.00000 0.00017 -0.00013 0.00004 1.93458 A4 1.89292 0.00000 -0.00016 -0.00002 -0.00018 1.89274 A5 1.87174 0.00000 0.00035 -0.00006 0.00029 1.87203 A6 1.89750 0.00000 0.00014 0.00001 0.00015 1.89765 A7 1.95284 0.00003 0.00210 -0.00001 0.00209 1.95493 A8 1.92153 0.00002 -0.00143 0.00005 -0.00137 1.92015 A9 1.82227 -0.00002 -0.00036 -0.00004 -0.00040 1.82187 A10 1.92570 -0.00006 -0.00174 -0.00010 -0.00184 1.92386 A11 1.92039 0.00002 -0.00023 0.00001 -0.00022 1.92017 A12 1.91865 0.00001 0.00178 0.00009 0.00188 1.92052 A13 1.96327 0.00003 0.00233 0.00004 0.00237 1.96564 A14 1.85683 0.00000 -0.00003 0.00009 0.00006 1.85688 A15 1.95634 -0.00006 -0.00161 -0.00010 -0.00171 1.95464 A16 1.87901 -0.00002 -0.00029 -0.00006 -0.00035 1.87867 A17 1.92545 0.00004 -0.00099 0.00007 -0.00091 1.92454 A18 1.87794 0.00001 0.00061 -0.00004 0.00057 1.87851 A19 2.00897 0.00000 -0.00108 0.00005 -0.00103 2.00794 A20 1.89424 0.00001 0.00040 -0.00003 0.00037 1.89461 A21 1.90399 -0.00001 0.00038 -0.00002 0.00037 1.90436 A22 1.91540 0.00000 -0.00023 -0.00003 -0.00026 1.91514 A23 1.87907 0.00001 0.00048 -0.00003 0.00045 1.87953 A24 1.85619 0.00000 0.00014 0.00005 0.00020 1.85639 A25 1.92626 0.00000 0.00029 0.00002 0.00031 1.92657 A26 1.94352 0.00000 -0.00030 -0.00003 -0.00032 1.94319 A27 1.96392 0.00000 -0.00024 0.00007 -0.00017 1.96375 A28 1.87532 0.00000 0.00010 -0.00002 0.00008 1.87540 A29 1.87139 0.00000 0.00023 -0.00007 0.00017 1.87156 A30 1.87961 0.00000 -0.00007 0.00002 -0.00004 1.87957 A31 1.93475 0.00001 0.00035 0.00007 0.00041 1.93517 A32 1.97036 -0.00003 0.00018 0.00004 0.00022 1.97058 A33 1.93826 0.00001 -0.00091 -0.00003 -0.00094 1.93732 A34 1.86025 0.00001 0.00000 -0.00016 -0.00016 1.86010 A35 1.86739 0.00000 0.00071 0.00003 0.00073 1.86813 A36 1.88811 0.00000 -0.00027 0.00005 -0.00022 1.88789 A37 1.89853 -0.00002 0.00131 0.00011 0.00143 1.89996 A38 1.89490 0.00000 -0.00124 -0.00010 -0.00134 1.89355 A39 2.01432 0.00000 -0.00005 0.00004 -0.00001 2.01431 A40 1.84578 -0.00001 -0.00071 0.00002 -0.00069 1.84509 A41 1.88461 0.00002 0.00083 -0.00002 0.00081 1.88542 A42 1.91826 0.00000 -0.00016 -0.00005 -0.00022 1.91804 A43 1.92640 0.00000 0.00005 -0.00003 0.00002 1.92643 A44 1.96112 -0.00001 -0.00026 0.00006 -0.00019 1.96093 A45 1.93171 0.00001 0.00059 0.00002 0.00061 1.93232 A46 1.87230 0.00001 0.00014 -0.00009 0.00005 1.87235 A47 1.88870 0.00000 0.00018 0.00003 0.00022 1.88891 A48 1.88094 0.00000 -0.00072 0.00000 -0.00073 1.88022 A49 1.87670 -0.00002 -0.00002 0.00008 0.00006 1.87675 D1 -3.06466 0.00002 -0.00087 0.00035 -0.00052 -3.06518 D2 -0.91656 -0.00002 -0.00266 0.00026 -0.00240 -0.91896 D3 1.14212 -0.00001 -0.00146 0.00037 -0.00109 1.14102 D4 -0.96423 0.00002 -0.00140 0.00046 -0.00094 -0.96517 D5 1.18387 -0.00003 -0.00319 0.00036 -0.00283 1.18104 D6 -3.04064 -0.00001 -0.00199 0.00048 -0.00151 -3.04215 D7 1.14660 0.00002 -0.00093 0.00043 -0.00049 1.14611 D8 -2.98848 -0.00002 -0.00272 0.00034 -0.00238 -2.99086 D9 -0.92980 -0.00001 -0.00152 0.00045 -0.00107 -0.93087 D10 -0.79893 0.00001 0.01948 0.00046 0.01994 -0.77899 D11 1.25434 0.00001 0.02039 0.00047 0.02085 1.27519 D12 -2.98066 -0.00002 0.02024 0.00041 0.02065 -2.96001 D13 -2.94467 0.00001 0.02109 0.00047 0.02156 -2.92311 D14 -0.89140 0.00000 0.02200 0.00048 0.02248 -0.86892 D15 1.15679 -0.00002 0.02185 0.00042 0.02228 1.17906 D16 1.21848 0.00001 0.02015 0.00042 0.02056 1.23904 D17 -3.01144 0.00001 0.02105 0.00042 0.02147 -2.98997 D18 -0.96325 -0.00001 0.02091 0.00037 0.02127 -0.94198 D19 -3.12566 0.00001 0.01759 0.00072 0.01831 -3.10736 D20 -1.12498 -0.00001 0.01678 0.00075 0.01753 -1.10745 D21 1.03694 0.00000 0.01554 0.00063 0.01617 1.05311 D22 -0.96175 0.00002 0.01807 0.00067 0.01874 -0.94301 D23 1.03894 0.00000 0.01726 0.00071 0.01796 1.05690 D24 -3.08232 0.00001 0.01601 0.00059 0.01660 -3.06572 D25 1.15933 0.00002 0.01782 0.00068 0.01850 1.17783 D26 -3.12317 0.00000 0.01701 0.00071 0.01772 -3.10545 D27 -0.96125 0.00000 0.01576 0.00059 0.01636 -0.94489 D28 -3.03681 0.00000 -0.00064 -0.00098 -0.00162 -3.03843 D29 1.14808 -0.00003 -0.00279 -0.00095 -0.00375 1.14434 D30 -0.97616 0.00002 -0.00164 -0.00090 -0.00254 -0.97870 D31 -3.12353 0.00000 -0.00348 0.00034 -0.00314 -3.12667 D32 -0.96972 0.00001 -0.00424 0.00031 -0.00393 -0.97365 D33 1.04583 0.00000 -0.00365 0.00035 -0.00330 1.04253 D34 1.11957 -0.00001 -0.00458 0.00025 -0.00433 1.11524 D35 -3.00981 0.00000 -0.00534 0.00022 -0.00512 -3.01493 D36 -0.99426 -0.00001 -0.00475 0.00026 -0.00449 -0.99875 D37 -0.92499 -0.00002 -0.00461 0.00029 -0.00431 -0.92930 D38 1.22882 -0.00002 -0.00536 0.00026 -0.00510 1.22371 D39 -3.03882 -0.00002 -0.00478 0.00030 -0.00447 -3.04329 D40 -3.00285 0.00002 0.01744 0.00169 0.01913 -2.98372 D41 -0.91719 0.00003 0.01781 0.00156 0.01937 -0.89782 D42 1.20688 0.00001 0.01692 0.00164 0.01856 1.22543 D43 1.07790 0.00000 0.01635 0.00166 0.01801 1.09591 D44 -3.11963 0.00001 0.01672 0.00153 0.01825 -3.10138 D45 -0.99556 -0.00001 0.01583 0.00161 0.01743 -0.97813 D46 -0.96733 0.00000 0.01688 0.00172 0.01860 -0.94873 D47 1.11833 0.00000 0.01725 0.00158 0.01884 1.13716 D48 -3.04079 -0.00001 0.01636 0.00166 0.01802 -3.02277 D49 -3.01598 0.00001 -0.00218 0.00010 -0.00208 -3.01806 D50 -0.93474 0.00000 -0.00205 0.00007 -0.00198 -0.93672 D51 1.17758 0.00000 -0.00252 0.00013 -0.00239 1.17519 D52 1.12468 0.00000 -0.00174 0.00013 -0.00161 1.12307 D53 -3.07727 0.00000 -0.00161 0.00010 -0.00151 -3.07879 D54 -0.96496 0.00000 -0.00208 0.00016 -0.00192 -0.96688 D55 -0.88863 0.00000 -0.00205 0.00009 -0.00195 -0.89059 D56 1.19260 0.00000 -0.00192 0.00007 -0.00185 1.19074 D57 -2.97827 0.00000 -0.00239 0.00012 -0.00226 -2.98053 D58 2.96357 0.00000 0.00621 0.00012 0.00634 2.96991 D59 -1.23059 0.00000 0.00626 0.00003 0.00629 -1.22429 D60 0.87312 0.00000 0.00557 0.00008 0.00566 0.87878 D61 0.83551 0.00000 0.00391 -0.00004 0.00387 0.83939 D62 2.92454 0.00000 0.00395 -0.00013 0.00383 2.92837 D63 -1.25494 0.00000 0.00327 -0.00007 0.00320 -1.25174 D64 -1.17000 0.00000 0.00439 -0.00002 0.00437 -1.16564 D65 0.91903 0.00000 0.00443 -0.00011 0.00432 0.92335 D66 3.02273 0.00000 0.00375 -0.00006 0.00369 3.02642 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.077542 0.001800 NO RMS Displacement 0.018229 0.001200 NO Predicted change in Energy=-1.794288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011899 -0.132358 0.025389 2 6 0 -0.001107 0.029081 1.550187 3 6 0 1.449222 0.031125 2.154456 4 6 0 2.343888 -1.078925 1.557004 5 6 0 3.768718 -1.140519 2.123989 6 1 0 4.371426 -1.864874 1.564114 7 1 0 4.270715 -0.167001 2.049489 8 1 0 3.788766 -1.445636 3.175359 9 1 0 1.844742 -2.046286 1.702721 10 1 0 2.422541 -0.932269 0.474508 11 1 0 1.896541 1.001083 1.885718 12 6 0 1.433772 -0.065690 3.692854 13 1 0 2.434064 0.097111 4.103630 14 1 0 0.779636 0.677351 4.159955 15 1 0 1.109467 -1.061862 4.021144 16 6 0 -0.747166 1.334049 1.940217 17 1 0 -0.714699 1.448709 3.031188 18 1 0 -0.189263 2.188921 1.534447 19 6 0 -2.214116 1.410827 1.498275 20 1 0 -2.706975 2.273948 1.959794 21 1 0 -2.317103 1.519100 0.413723 22 1 0 -2.755989 0.507478 1.796032 23 8 0 -0.731737 -1.118104 2.025369 24 1 0 -0.849603 -1.013494 2.982835 25 1 0 -1.001820 -0.052767 -0.374891 26 1 0 0.632616 0.637897 -0.446621 27 1 0 0.396003 -1.114538 -0.258094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533375 0.000000 3 C 2.574014 1.571177 0.000000 4 C 2.946185 2.593593 1.545829 0.000000 5 C 4.419751 3.988583 2.598796 1.534734 0.000000 6 H 4.937080 4.765113 3.533071 2.174552 1.096087 7 H 4.715474 4.305370 2.830388 2.187877 1.097856 8 H 5.090357 4.379396 2.948989 2.200278 1.094932 9 H 3.136220 2.781649 2.162437 1.098256 2.167848 10 H 2.579294 2.820522 2.167419 1.095212 2.139240 11 H 2.880519 2.158341 1.101424 2.152813 2.854519 12 C 3.934014 2.580481 1.541519 2.533143 3.011406 13 H 4.748851 3.529130 2.184845 2.806509 2.689239 14 H 4.282486 2.800126 2.210877 3.508097 4.047768 15 H 4.246727 2.920472 2.189652 2.756098 3.267568 16 C 2.528457 1.552955 2.562739 3.940040 5.152715 17 H 3.473117 2.172077 2.731438 4.232860 5.256248 18 H 2.775979 2.168078 2.779412 4.134753 5.205608 19 C 3.083173 2.609469 3.969156 5.194008 6.534156 20 H 4.113941 3.539623 4.726746 6.075790 7.322579 21 H 2.881383 2.979186 4.407882 5.457258 6.858266 22 H 3.347502 2.806898 4.247255 5.346265 6.737600 23 O 2.350449 1.440712 2.468596 3.111329 4.501591 24 H 3.203914 1.964532 2.657449 3.497951 4.699217 25 H 1.092788 2.171187 3.523101 3.997372 5.494147 26 H 1.096074 2.181629 2.792959 3.144907 4.427860 27 H 1.092051 2.176107 2.870925 2.662726 4.129190 6 7 8 9 10 6 H 0.000000 7 H 1.768757 0.000000 8 H 1.763905 1.770527 0.000000 9 H 2.536977 3.088252 2.511707 0.000000 10 H 2.419741 2.545967 3.069969 1.755958 0.000000 11 H 3.800289 2.651027 3.351138 3.053298 2.450722 12 C 4.049494 3.280115 2.778138 2.837655 3.476546 13 H 3.748586 2.768129 2.253214 3.271974 3.772304 14 H 5.109036 4.165889 3.812003 3.819771 4.344253 15 H 4.161995 3.831669 2.835715 2.623891 3.784122 16 C 6.047689 5.238723 5.461402 4.266270 4.163117 17 H 6.245062 5.331848 5.355298 4.531065 4.695523 18 H 6.101969 5.070211 5.632701 4.701327 4.205570 19 C 7.355537 6.696747 6.856136 5.335519 5.294978 20 H 8.209152 7.392864 7.583374 6.280815 6.228791 21 H 7.583607 6.994141 7.327887 5.629782 5.336397 22 H 7.515443 7.063549 6.967856 5.262807 5.535022 23 O 5.178097 5.092121 4.675971 2.757511 3.519825 24 H 5.476930 5.273077 4.662433 3.156714 4.123739 25 H 5.992933 5.804334 6.123241 4.048890 3.636104 26 H 4.928044 4.484884 5.236519 3.646061 2.552985 27 H 4.437053 4.608271 4.838292 2.609942 2.162588 11 12 13 14 15 11 H 0.000000 12 C 2.148930 0.000000 13 H 2.454634 1.093538 0.000000 14 H 2.554297 1.094618 1.754133 0.000000 15 H 3.071689 1.097865 1.761982 1.775646 0.000000 16 C 2.665150 3.128498 4.041114 2.773016 3.676647 17 H 2.886354 2.710560 3.590495 2.025375 3.257385 18 H 2.425888 3.517988 4.225899 3.180708 4.293944 19 C 4.149157 4.505927 5.488106 4.072479 4.850285 20 H 4.776823 5.061936 5.980380 4.421119 5.471931 21 H 4.493318 5.228128 6.181509 4.932807 5.605018 22 H 4.679501 4.634712 5.694740 4.256481 4.728181 23 O 3.379097 2.928739 3.977211 3.172438 2.715936 24 H 3.578197 2.572210 3.643089 2.626593 2.217742 25 H 3.823801 4.741184 5.646673 4.926610 4.980053 26 H 2.677539 4.274592 4.923662 4.609090 4.803904 27 H 3.365026 4.217468 4.964517 4.783012 4.338627 16 17 18 19 20 16 C 0.000000 17 H 1.097460 0.000000 18 H 1.098504 1.750494 0.000000 19 C 1.533998 2.144647 2.169509 0.000000 20 H 2.173625 2.407918 2.554804 1.095850 0.000000 21 H 2.197528 3.069817 2.496474 1.094797 1.764123 22 H 2.177011 2.564838 3.079571 1.094680 1.774722 23 O 2.453679 2.756898 3.386990 2.978384 3.925798 24 H 2.570701 2.466370 3.576219 3.153276 3.911997 25 H 2.710688 3.733395 3.054666 2.668430 3.711052 26 H 2.843487 3.816782 2.646845 3.533260 4.429488 27 H 3.483530 4.315468 3.803759 4.034231 5.101896 21 22 23 24 25 21 H 0.000000 22 H 1.768270 0.000000 23 O 3.473563 2.606283 0.000000 24 H 3.894602 2.712225 0.970348 0.000000 25 H 2.196053 2.846732 2.639912 3.495781 0.000000 26 H 3.196491 4.065605 3.325016 4.084756 1.775822 27 H 3.840356 4.097001 2.546766 3.473523 1.759235 26 27 26 H 0.000000 27 H 1.778358 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 -0.809668 -1.732309 -0.169281 2 6 0 -0.632605 -0.227810 0.068144 3 6 0 0.790064 0.274130 -0.370796 4 6 0 1.923535 -0.665857 0.099580 5 6 0 3.340552 -0.216678 -0.282136 6 1 0 4.069674 -0.993498 -0.024577 7 1 0 3.423880 -0.031601 -1.361067 8 1 0 3.644424 0.698297 0.236860 9 1 0 1.852151 -0.781248 1.189423 10 1 0 1.763817 -1.661745 -0.327255 11 1 0 0.793041 0.275445 -1.472215 12 6 0 1.063417 1.716790 0.098556 13 1 0 1.983473 2.104102 -0.347886 14 1 0 0.265195 2.413085 -0.177492 15 1 0 1.192303 1.758319 1.188038 16 6 0 -1.736915 0.562772 -0.684949 17 1 0 -1.571758 1.636783 -0.531193 18 1 0 -1.612409 0.393948 -1.763239 19 6 0 -3.177634 0.239688 -0.268902 20 1 0 -3.874238 0.957049 -0.717259 21 1 0 -3.489282 -0.759782 -0.589084 22 1 0 -3.287071 0.290393 0.819114 23 8 0 -0.794535 -0.068454 1.490830 24 1 0 -0.784756 0.882956 1.681351 25 1 0 -1.830659 -2.038530 0.071538 26 1 0 -0.607060 -1.992280 -1.214624 27 1 0 -0.138915 -2.308412 0.471631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7691216 0.9293560 0.8388706 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 511.6439706773 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= 2.62D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004414 0.000342 -0.000262 Ang= 0.51 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) = -390.916084222 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 0.000000435 -0.000004385 0.000001272 2 6 -0.000007594 0.000002841 -0.000006243 3 6 0.000012508 0.000004596 -0.000002550 4 6 -0.000004429 -0.000003186 -0.000004803 5 6 0.000000141 -0.000000566 0.000004615 6 1 -0.000003488 -0.000003084 0.000001325 7 1 -0.000000181 -0.000005909 0.000004625 8 1 -0.000007661 -0.000001945 0.000005000 9 1 0.000000096 0.000001005 -0.000002562 10 1 -0.000000809 -0.000001449 0.000007520 11 1 0.000000800 -0.000005212 -0.000001835 12 6 0.000003081 -0.000008633 0.000003717 13 1 0.000002113 -0.000009056 0.000001871 14 1 -0.000000591 0.000002393 -0.000002102 15 1 -0.000007488 -0.000001120 -0.000001683 16 6 -0.000003464 0.000000835 -0.000002206 17 1 0.000002037 -0.000011149 0.000008256 18 1 0.000000627 0.000002719 0.000007616 19 6 -0.000000211 0.000007127 -0.000005362 20 1 0.000001552 0.000002771 0.000001120 21 1 0.000010061 0.000005454 0.000000977 22 1 -0.000000221 0.000004426 0.000001858 23 8 0.000003135 0.000005643 -0.000013354 24 1 -0.000008763 0.000002942 -0.000002941 25 1 0.000004489 0.000003548 -0.000000324 26 1 0.000002960 0.000003353 0.000000779 27 1 0.000000862 0.000006040 -0.000004586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013354 RMS 0.000004792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022519 RMS 0.000005180 Search for a local minimum. Step number 25 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.23D-06 DEPred=-1.79D-06 R=-6.88D-01 Trust test=-6.88D-01 RLast= 1.02D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00036 0.00184 0.00234 0.00238 0.00286 Eigenvalues --- 0.00316 0.00420 0.00669 0.03036 0.03260 Eigenvalues --- 0.03441 0.03801 0.04569 0.04717 0.04890 Eigenvalues --- 0.05138 0.05231 0.05317 0.05343 0.05457 Eigenvalues --- 0.05472 0.05504 0.05538 0.05578 0.07127 Eigenvalues --- 0.08198 0.08470 0.08821 0.12175 0.12550 Eigenvalues --- 0.12611 0.14783 0.15601 0.15792 0.15930 Eigenvalues --- 0.16002 0.16011 0.16016 0.16028 0.16054 Eigenvalues --- 0.16109 0.16209 0.16492 0.16891 0.17660 Eigenvalues --- 0.18645 0.21866 0.23989 0.24998 0.26297 Eigenvalues --- 0.28310 0.28508 0.28810 0.29542 0.30084 Eigenvalues --- 0.30703 0.31198 0.31907 0.32057 0.32063 Eigenvalues --- 0.32097 0.32107 0.32172 0.32188 0.32245 Eigenvalues --- 0.32269 0.32360 0.32391 0.32498 0.32821 Eigenvalues --- 0.32976 0.33643 0.34877 0.36971 0.59668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.87615620D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.38514 3.90123 -0.11131 -0.16862 -3.00643 Iteration 1 RMS(Cart)= 0.00338688 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89766 0.00000 0.00003 0.00001 0.00004 2.89770 R2 2.06507 0.00000 -0.00003 0.00000 -0.00003 2.06504 R3 2.07128 0.00000 0.00001 -0.00002 -0.00001 2.07127 R4 2.06368 0.00000 -0.00001 0.00000 -0.00001 2.06366 R5 2.96909 0.00001 0.00005 0.00007 0.00012 2.96922 R6 2.93466 0.00000 -0.00007 0.00006 -0.00001 2.93465 R7 2.72255 -0.00001 0.00008 -0.00034 -0.00026 2.72229 R8 2.92119 -0.00001 0.00008 -0.00001 0.00007 2.92127 R9 2.08139 0.00000 0.00001 -0.00004 -0.00003 2.08136 R10 2.91305 0.00000 -0.00006 0.00005 -0.00001 2.91304 R11 2.90023 0.00000 -0.00003 0.00006 0.00003 2.90025 R12 2.07540 0.00000 -0.00003 -0.00001 -0.00004 2.07536 R13 2.06965 -0.00001 -0.00004 0.00000 -0.00003 2.06962 R14 2.07130 0.00000 0.00000 -0.00002 -0.00001 2.07129 R15 2.07465 0.00000 0.00001 -0.00002 -0.00001 2.07463 R16 2.06912 0.00000 0.00001 -0.00003 -0.00002 2.06910 R17 2.06649 0.00000 0.00001 -0.00002 -0.00001 2.06647 R18 2.06853 0.00000 -0.00006 -0.00002 -0.00008 2.06845 R19 2.07466 0.00000 0.00007 -0.00003 0.00004 2.07470 R20 2.07390 0.00001 -0.00004 0.00002 -0.00002 2.07388 R21 2.07587 0.00000 0.00003 -0.00006 -0.00003 2.07584 R22 2.89884 0.00000 0.00003 -0.00004 0.00000 2.89883 R23 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R24 2.06887 0.00000 -0.00001 -0.00003 -0.00004 2.06883 R25 2.06865 0.00000 0.00002 0.00000 0.00002 2.06867 R26 1.83369 0.00000 0.00002 0.00001 0.00003 1.83372 A1 1.92699 0.00000 0.00005 0.00001 0.00006 1.92705 A2 1.93804 0.00000 -0.00010 0.00007 -0.00003 1.93801 A3 1.93458 0.00000 0.00002 0.00003 0.00005 1.93463 A4 1.89274 0.00000 0.00004 0.00000 0.00004 1.89279 A5 1.87203 0.00000 -0.00002 -0.00005 -0.00006 1.87197 A6 1.89765 0.00000 0.00001 -0.00007 -0.00007 1.89758 A7 1.95493 0.00000 -0.00033 0.00000 -0.00034 1.95459 A8 1.92015 0.00002 0.00019 0.00007 0.00026 1.92041 A9 1.82187 -0.00001 0.00005 0.00002 0.00008 1.82195 A10 1.92386 -0.00001 0.00032 -0.00006 0.00026 1.92412 A11 1.92017 0.00001 0.00003 0.00005 0.00008 1.92026 A12 1.92052 -0.00001 -0.00029 -0.00007 -0.00036 1.92016 A13 1.96564 0.00001 -0.00038 -0.00003 -0.00041 1.96523 A14 1.85688 0.00000 -0.00005 0.00006 0.00001 1.85689 A15 1.95464 0.00000 0.00031 -0.00005 0.00026 1.95489 A16 1.87867 0.00000 0.00008 -0.00001 0.00007 1.87873 A17 1.92454 -0.00001 0.00012 -0.00001 0.00012 1.92466 A18 1.87851 0.00000 -0.00009 0.00005 -0.00003 1.87847 A19 2.00794 -0.00002 0.00015 -0.00002 0.00014 2.00807 A20 1.89461 0.00001 -0.00006 0.00003 -0.00003 1.89458 A21 1.90436 0.00001 -0.00008 0.00006 -0.00002 1.90434 A22 1.91514 0.00000 0.00007 -0.00005 0.00002 1.91516 A23 1.87953 0.00001 -0.00007 0.00001 -0.00006 1.87947 A24 1.85639 0.00000 -0.00003 -0.00003 -0.00006 1.85633 A25 1.92657 0.00000 -0.00007 0.00004 -0.00003 1.92653 A26 1.94319 0.00000 0.00006 -0.00001 0.00005 1.94325 A27 1.96375 -0.00001 0.00002 -0.00005 -0.00003 1.96372 A28 1.87540 0.00000 -0.00001 0.00001 0.00000 1.87540 A29 1.87156 0.00000 0.00000 0.00000 0.00000 1.87156 A30 1.87957 0.00000 0.00000 0.00001 0.00001 1.87958 A31 1.93517 0.00000 -0.00011 0.00007 -0.00004 1.93512 A32 1.97058 -0.00001 -0.00006 0.00003 -0.00003 1.97055 A33 1.93732 0.00000 0.00018 -0.00008 0.00010 1.93741 A34 1.86010 0.00000 0.00011 -0.00008 0.00003 1.86012 A35 1.86813 0.00000 -0.00014 0.00005 -0.00009 1.86803 A36 1.88789 0.00000 0.00002 0.00002 0.00004 1.88793 A37 1.89996 -0.00001 -0.00026 -0.00007 -0.00033 1.89963 A38 1.89355 0.00000 0.00025 0.00001 0.00026 1.89381 A39 2.01431 0.00001 0.00000 0.00003 0.00002 2.01433 A40 1.84509 0.00000 0.00007 0.00008 0.00015 1.84525 A41 1.88542 0.00000 -0.00011 -0.00004 -0.00015 1.88527 A42 1.91804 0.00000 0.00006 0.00000 0.00005 1.91809 A43 1.92643 0.00000 0.00002 -0.00003 -0.00001 1.92642 A44 1.96093 -0.00001 -0.00001 0.00003 0.00002 1.96095 A45 1.93232 0.00000 -0.00013 0.00007 -0.00006 1.93226 A46 1.87235 0.00000 0.00002 0.00000 0.00002 1.87237 A47 1.88891 0.00000 -0.00003 -0.00004 -0.00007 1.88884 A48 1.88022 0.00001 0.00014 -0.00004 0.00010 1.88032 A49 1.87675 0.00000 -0.00009 0.00018 0.00009 1.87684 D1 -3.06518 0.00000 0.00033 -0.00087 -0.00054 -3.06572 D2 -0.91896 0.00000 0.00065 -0.00091 -0.00026 -0.91922 D3 1.14102 0.00000 0.00043 -0.00094 -0.00051 1.14051 D4 -0.96517 0.00000 0.00035 -0.00082 -0.00046 -0.96563 D5 1.18104 0.00000 0.00067 -0.00085 -0.00018 1.18086 D6 -3.04215 0.00000 0.00045 -0.00089 -0.00044 -3.04259 D7 1.14611 0.00000 0.00030 -0.00084 -0.00054 1.14558 D8 -2.99086 0.00000 0.00062 -0.00088 -0.00026 -2.99112 D9 -0.93087 0.00000 0.00040 -0.00091 -0.00051 -0.93138 D10 -0.77899 0.00000 -0.00287 -0.00107 -0.00393 -0.78292 D11 1.27519 0.00000 -0.00301 -0.00106 -0.00407 1.27112 D12 -2.96001 0.00000 -0.00298 -0.00099 -0.00397 -2.96398 D13 -2.92311 -0.00002 -0.00310 -0.00111 -0.00421 -2.92732 D14 -0.86892 -0.00001 -0.00325 -0.00110 -0.00435 -0.87327 D15 1.17906 -0.00001 -0.00322 -0.00103 -0.00425 1.17481 D16 1.23904 -0.00001 -0.00298 -0.00101 -0.00399 1.23505 D17 -2.98997 0.00000 -0.00312 -0.00101 -0.00413 -2.99409 D18 -0.94198 0.00000 -0.00309 -0.00093 -0.00403 -0.94601 D19 -3.10736 0.00000 -0.00304 -0.00023 -0.00327 -3.11063 D20 -1.10745 0.00000 -0.00296 -0.00017 -0.00313 -1.11058 D21 1.05311 0.00000 -0.00269 -0.00014 -0.00283 1.05028 D22 -0.94301 0.00000 -0.00311 -0.00023 -0.00334 -0.94635 D23 1.05690 0.00000 -0.00303 -0.00017 -0.00320 1.05370 D24 -3.06572 0.00000 -0.00276 -0.00014 -0.00291 -3.06863 D25 1.17783 0.00000 -0.00305 -0.00026 -0.00330 1.17452 D26 -3.10545 0.00000 -0.00297 -0.00019 -0.00316 -3.10861 D27 -0.94489 0.00000 -0.00270 -0.00017 -0.00287 -0.94776 D28 -3.03843 0.00000 0.00075 -0.00015 0.00060 -3.03783 D29 1.14434 0.00000 0.00110 -0.00019 0.00091 1.14525 D30 -0.97870 0.00001 0.00086 -0.00009 0.00077 -0.97793 D31 -3.12667 0.00000 0.00055 -0.00008 0.00048 -3.12619 D32 -0.97365 0.00000 0.00071 -0.00013 0.00057 -0.97308 D33 1.04253 0.00000 0.00060 -0.00013 0.00047 1.04300 D34 1.11524 0.00000 0.00078 -0.00012 0.00066 1.11590 D35 -3.01493 0.00000 0.00094 -0.00018 0.00076 -3.01417 D36 -0.99875 0.00000 0.00083 -0.00017 0.00066 -0.99810 D37 -0.92930 0.00000 0.00077 -0.00018 0.00060 -0.92870 D38 1.22371 0.00000 0.00093 -0.00023 0.00070 1.22441 D39 -3.04329 0.00000 0.00082 -0.00022 0.00059 -3.04270 D40 -2.98372 0.00000 -0.00364 0.00007 -0.00356 -2.98728 D41 -0.89782 0.00000 -0.00362 0.00004 -0.00358 -0.90140 D42 1.22543 0.00000 -0.00350 0.00003 -0.00348 1.22195 D43 1.09591 -0.00001 -0.00347 0.00016 -0.00331 1.09260 D44 -3.10138 -0.00001 -0.00345 0.00013 -0.00333 -3.10471 D45 -0.97813 -0.00001 -0.00334 0.00011 -0.00322 -0.98135 D46 -0.94873 0.00000 -0.00358 0.00015 -0.00343 -0.95216 D47 1.13716 0.00000 -0.00356 0.00011 -0.00345 1.13371 D48 -3.02277 0.00000 -0.00345 0.00010 -0.00335 -3.02612 D49 -3.01806 0.00000 0.00014 0.00034 0.00048 -3.01757 D50 -0.93672 0.00000 0.00013 0.00037 0.00049 -0.93623 D51 1.17519 0.00000 0.00018 0.00034 0.00052 1.17571 D52 1.12307 0.00000 0.00006 0.00035 0.00041 1.12347 D53 -3.07879 0.00000 0.00004 0.00038 0.00042 -3.07837 D54 -0.96688 0.00000 0.00009 0.00036 0.00045 -0.96643 D55 -0.89059 0.00000 0.00009 0.00042 0.00050 -0.89009 D56 1.19074 0.00000 0.00007 0.00045 0.00051 1.19126 D57 -2.98053 0.00000 0.00012 0.00042 0.00054 -2.97999 D58 2.96991 0.00000 -0.00129 0.00043 -0.00086 2.96905 D59 -1.22429 0.00000 -0.00125 0.00043 -0.00083 -1.22512 D60 0.87878 0.00000 -0.00117 0.00045 -0.00072 0.87806 D61 0.83939 0.00000 -0.00086 0.00053 -0.00033 0.83906 D62 2.92837 0.00000 -0.00083 0.00053 -0.00030 2.92807 D63 -1.25174 0.00000 -0.00075 0.00056 -0.00019 -1.25193 D64 -1.16564 0.00000 -0.00092 0.00046 -0.00046 -1.16609 D65 0.92335 0.00000 -0.00088 0.00046 -0.00042 0.92292 D66 3.02642 0.00000 -0.00080 0.00049 -0.00032 3.02610 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.014513 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-3.064817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012139 -0.130202 0.024960 2 6 0 -0.000863 0.029052 1.550011 3 6 0 1.449793 0.031694 2.153660 4 6 0 2.343183 -1.080326 1.557867 5 6 0 3.768210 -1.142459 2.124338 6 1 0 4.370001 -1.868086 1.565137 7 1 0 4.271087 -0.169516 2.048392 8 1 0 3.788400 -1.446261 3.176073 9 1 0 1.843080 -2.046889 1.705417 10 1 0 2.421576 -0.935675 0.475100 11 1 0 1.897529 1.000763 1.882482 12 6 0 1.435369 -0.061676 3.692276 13 1 0 2.436701 0.097975 4.101733 14 1 0 0.784709 0.685031 4.158288 15 1 0 1.107417 -1.055818 4.023160 16 6 0 -0.748527 1.332393 1.942389 17 1 0 -0.718626 1.443246 3.033819 18 1 0 -0.190325 2.188993 1.540744 19 6 0 -2.214589 1.409659 1.497603 20 1 0 -2.709141 2.270598 1.961379 21 1 0 -2.315371 1.521974 0.413277 22 1 0 -2.756332 0.504754 1.790884 23 8 0 -0.730124 -1.119451 2.023699 24 1 0 -0.848478 -1.016078 2.981253 25 1 0 -1.001737 -0.051657 -0.375092 26 1 0 0.631621 0.641667 -0.446019 27 1 0 0.397735 -1.111349 -0.260037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533398 0.000000 3 C 2.573795 1.571243 0.000000 4 C 2.947254 2.593325 1.545867 0.000000 5 C 4.420421 3.988509 2.598952 1.534748 0.000000 6 H 4.937950 4.764852 3.533148 2.174536 1.096080 7 H 4.715343 4.305505 2.830418 2.187922 1.097850 8 H 5.091333 4.379400 2.949366 2.200262 1.094920 9 H 3.138466 2.780972 2.162430 1.098234 2.167859 10 H 2.580077 2.820345 2.167425 1.095196 2.139198 11 H 2.878222 2.158391 1.101408 2.152886 2.855056 12 C 3.934397 2.580754 1.541514 2.533274 3.011423 13 H 4.748751 3.529554 2.184804 2.805066 2.687320 14 H 4.283208 2.801882 2.210819 3.508208 4.046969 15 H 4.247587 2.919194 2.189734 2.757787 3.269992 16 C 2.528701 1.552952 2.563019 3.940526 5.153534 17 H 3.473181 2.171823 2.732984 4.233383 5.257825 18 H 2.777995 2.168254 2.778415 4.136110 5.206645 19 C 3.081909 2.609484 3.969496 5.193934 6.534523 20 H 4.113262 3.539566 4.727198 6.075977 7.323360 21 H 2.880586 2.979584 4.407530 5.457488 6.858344 22 H 3.344560 2.806585 4.248162 5.345263 6.737518 23 O 2.350430 1.440576 2.468616 3.108657 4.499518 24 H 3.203920 1.964485 2.657966 3.495262 4.697242 25 H 1.092774 2.171240 3.523001 3.997872 5.494487 26 H 1.096066 2.181621 2.792813 3.148058 4.430354 27 H 1.092043 2.176159 2.870419 2.662800 4.128718 6 7 8 9 10 6 H 0.000000 7 H 1.768746 0.000000 8 H 1.763891 1.770517 0.000000 9 H 2.537120 3.088265 2.511544 0.000000 10 H 2.419490 2.546162 3.069880 1.755886 0.000000 11 H 3.800542 2.651577 3.352119 3.053277 2.450539 12 C 4.049679 3.279525 2.778542 2.838116 3.476593 13 H 3.746647 2.766358 2.251356 3.270345 3.771092 14 H 5.108538 4.163742 3.811734 3.821009 4.344180 15 H 4.164866 3.833282 2.838604 2.625900 3.785522 16 C 6.048530 5.240562 5.461373 4.265223 4.164928 17 H 6.246284 5.335664 5.355630 4.528579 4.697571 18 H 6.103856 5.071929 5.632018 4.701547 4.209652 19 C 7.355610 6.697848 6.856342 5.334378 5.295293 20 H 8.209748 7.394952 7.583441 6.279246 6.230046 21 H 7.583764 6.994009 7.327992 5.630197 5.336902 22 H 7.514383 7.064388 6.968409 5.260492 5.533250 23 O 5.175133 5.090688 4.674594 2.753692 3.516411 24 H 5.473922 5.272271 4.660863 3.151953 4.120742 25 H 5.993285 5.804295 6.123815 4.049994 3.636397 26 H 4.931440 4.486181 5.238726 3.650294 2.557422 27 H 4.436531 4.606382 4.838970 2.612904 2.160375 11 12 13 14 15 11 H 0.000000 12 C 2.148889 0.000000 13 H 2.455771 1.093531 0.000000 14 H 2.552910 1.094576 1.754112 0.000000 15 H 3.071857 1.097886 1.761933 1.775657 0.000000 16 C 2.667429 3.126489 4.041315 2.771299 3.671197 17 H 2.892341 2.708883 3.592531 2.024682 3.249392 18 H 2.426480 3.512475 4.222829 3.172401 4.286644 19 C 4.150282 4.505952 5.489673 4.074325 4.846931 20 H 4.779134 5.060877 5.981731 4.421247 5.466453 21 H 4.492076 5.227602 6.181801 4.933161 5.602833 22 H 4.681115 4.637509 5.698516 4.263341 4.727261 23 O 3.379321 2.931278 3.978584 3.179205 2.716330 24 H 3.579874 2.575343 3.645406 2.635618 2.216455 25 H 3.822299 4.741631 5.646876 4.928046 4.980110 26 H 2.674582 4.273896 4.923004 4.607056 4.804311 27 H 3.361664 4.218918 4.964361 4.785220 4.341948 16 17 18 19 20 16 C 0.000000 17 H 1.097452 0.000000 18 H 1.098486 1.750575 0.000000 19 C 1.533996 2.144526 2.169532 0.000000 20 H 2.173614 2.407653 2.555001 1.095850 0.000000 21 H 2.197527 3.069695 2.496381 1.094776 1.764118 22 H 2.176975 2.564741 3.079549 1.094692 1.774683 23 O 2.453261 2.754612 3.386802 2.979397 3.925917 24 H 2.569930 2.463310 3.575012 3.154628 3.912091 25 H 2.711168 3.733036 3.057668 2.667104 3.710417 26 H 2.843660 3.817718 2.648970 3.531061 4.428281 27 H 3.483744 4.315287 3.805376 4.033487 5.101464 21 22 23 24 25 21 H 0.000000 22 H 1.768328 0.000000 23 O 3.476146 2.607252 0.000000 24 H 3.897176 2.714741 0.970362 0.000000 25 H 2.196241 2.842473 2.639727 3.495519 0.000000 26 H 3.193444 4.062106 3.324965 4.084728 1.775833 27 H 3.840401 4.094656 2.547074 3.473915 1.759178 26 27 26 H 0.000000 27 H 1.778301 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 -0.810672 -1.731578 -0.174279 2 6 0 -0.632556 -0.227901 0.067669 3 6 0 0.790129 0.274174 -0.371299 4 6 0 1.923348 -0.665669 0.100096 5 6 0 3.340698 -0.216674 -0.280657 6 1 0 4.069485 -0.993697 -0.022787 7 1 0 3.424782 -0.031376 -1.359484 8 1 0 3.644403 0.698111 0.238748 9 1 0 1.851127 -0.780860 1.189882 10 1 0 1.763955 -1.661644 -0.326613 11 1 0 0.793369 0.274740 -1.472702 12 6 0 1.063365 1.717165 0.097086 13 1 0 1.985356 2.102889 -0.346714 14 1 0 0.266844 2.413872 -0.182649 15 1 0 1.188642 1.760095 1.186957 16 6 0 -1.737279 0.565938 -0.681374 17 1 0 -1.572836 1.639128 -0.521305 18 1 0 -1.612539 0.403352 -1.760576 19 6 0 -3.177855 0.239705 -0.267299 20 1 0 -3.874756 0.959513 -0.711248 21 1 0 -3.489093 -0.757904 -0.593552 22 1 0 -3.287269 0.283847 0.821017 23 8 0 -0.792904 -0.072816 1.490868 24 1 0 -0.782971 0.878019 1.684306 25 1 0 -1.831403 -2.038163 0.067110 26 1 0 -0.609704 -1.988287 -1.220736 27 1 0 -0.139227 -2.310068 0.463741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7695285 0.9294193 0.8387873 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 511.6451290996 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000866 -0.000062 0.000046 Ang= -0.10 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) = -390.916084791 A.U. after 7 cycles NFock= 7 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 0.000005846 -0.000001263 0.000001568 2 6 0.000029812 0.000061632 -0.000010327 3 6 -0.000010012 -0.000011319 -0.000002680 4 6 0.000005221 -0.000003415 0.000000647 5 6 -0.000012621 0.000001680 -0.000000890 6 1 -0.000001634 -0.000006538 -0.000000100 7 1 0.000002587 -0.000001940 0.000003346 8 1 -0.000001957 -0.000005405 0.000009927 9 1 -0.000003574 -0.000000730 -0.000001716 10 1 -0.000001018 0.000004641 -0.000000135 11 1 0.000004034 0.000005605 0.000001969 12 6 0.000002336 -0.000002736 -0.000010670 13 1 0.000003092 -0.000009938 0.000001949 14 1 -0.000005296 0.000000223 -0.000000326 15 1 -0.000006114 -0.000006458 0.000005598 16 6 0.000001390 -0.000017771 -0.000002186 17 1 0.000003085 -0.000000190 0.000001482 18 1 0.000007271 0.000014525 0.000003313 19 6 -0.000004182 0.000003073 -0.000001153 20 1 0.000001590 0.000005303 -0.000000186 21 1 0.000007946 0.000008615 -0.000007967 22 1 0.000003126 0.000002703 -0.000000091 23 8 -0.000038179 -0.000061800 0.000023043 24 1 0.000000393 0.000003438 -0.000013307 25 1 0.000001555 0.000006970 -0.000000467 26 1 0.000007087 0.000009137 0.000001076 27 1 -0.000001782 0.000001958 -0.000001718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061800 RMS 0.000012676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070192 RMS 0.000006869 Search for a local minimum. Step number 26 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.70D-07 DEPred=-3.06D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.89D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 1 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00054 0.00206 0.00227 0.00246 0.00283 Eigenvalues --- 0.00313 0.00428 0.00746 0.03061 0.03293 Eigenvalues --- 0.03438 0.03882 0.04578 0.04718 0.04900 Eigenvalues --- 0.05135 0.05243 0.05320 0.05340 0.05451 Eigenvalues --- 0.05485 0.05501 0.05549 0.05580 0.07161 Eigenvalues --- 0.08227 0.08512 0.08883 0.12098 0.12554 Eigenvalues --- 0.13571 0.14922 0.15603 0.15766 0.15924 Eigenvalues --- 0.16000 0.16009 0.16016 0.16028 0.16052 Eigenvalues --- 0.16111 0.16214 0.16495 0.16956 0.17677 Eigenvalues --- 0.18557 0.22171 0.24457 0.25265 0.26579 Eigenvalues --- 0.28452 0.28528 0.28808 0.29799 0.30602 Eigenvalues --- 0.30763 0.31540 0.31907 0.32060 0.32064 Eigenvalues --- 0.32103 0.32120 0.32174 0.32186 0.32237 Eigenvalues --- 0.32270 0.32360 0.32415 0.32583 0.32946 Eigenvalues --- 0.32987 0.33644 0.35308 0.37011 0.59721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.53410111D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67704 0.09398 0.69609 -0.81406 0.34695 Iteration 1 RMS(Cart)= 0.00698420 RMS(Int)= 0.00002215 Iteration 2 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 0.00000 0.00007 -0.00002 0.00006 2.89776 R2 2.06504 0.00000 -0.00005 0.00000 -0.00005 2.06500 R3 2.07127 0.00001 0.00001 0.00001 0.00002 2.07128 R4 2.06366 0.00000 -0.00002 -0.00001 -0.00002 2.06364 R5 2.96922 -0.00001 -0.00005 0.00000 -0.00004 2.96917 R6 2.93465 -0.00001 -0.00016 -0.00002 -0.00017 2.93448 R7 2.72229 0.00007 0.00029 0.00003 0.00032 2.72262 R8 2.92127 -0.00001 0.00012 -0.00001 0.00012 2.92138 R9 2.08136 0.00001 0.00005 0.00000 0.00004 2.08140 R10 2.91304 -0.00001 -0.00011 0.00000 -0.00011 2.91293 R11 2.90025 -0.00001 -0.00003 0.00000 -0.00004 2.90022 R12 2.07536 0.00000 -0.00007 0.00000 -0.00007 2.07529 R13 2.06962 0.00000 -0.00002 -0.00001 -0.00002 2.06960 R14 2.07129 0.00000 0.00001 0.00000 0.00001 2.07130 R15 2.07463 0.00000 0.00001 0.00000 0.00001 2.07465 R16 2.06910 0.00001 0.00002 0.00000 0.00002 2.06912 R17 2.06647 0.00000 -0.00001 0.00000 0.00000 2.06647 R18 2.06845 0.00000 -0.00012 0.00000 -0.00012 2.06833 R19 2.07470 0.00000 0.00015 0.00000 0.00015 2.07485 R20 2.07388 0.00000 -0.00002 0.00000 -0.00002 2.07386 R21 2.07584 0.00001 0.00006 0.00000 0.00007 2.07590 R22 2.89883 0.00000 0.00004 0.00000 0.00004 2.89887 R23 2.07086 0.00000 0.00001 0.00000 0.00001 2.07086 R24 2.06883 0.00001 -0.00002 0.00000 -0.00002 2.06881 R25 2.06867 0.00000 0.00004 0.00000 0.00004 2.06871 R26 1.83372 -0.00001 0.00000 0.00000 0.00000 1.83372 A1 1.92705 0.00000 0.00020 -0.00002 0.00018 1.92723 A2 1.93801 0.00000 -0.00017 0.00001 -0.00016 1.93785 A3 1.93463 0.00000 -0.00001 0.00003 0.00002 1.93465 A4 1.89279 0.00000 0.00007 0.00000 0.00007 1.89285 A5 1.87197 0.00000 -0.00010 0.00000 -0.00010 1.87187 A6 1.89758 0.00000 0.00001 0.00000 0.00001 1.89759 A7 1.95459 0.00000 -0.00075 0.00002 -0.00073 1.95386 A8 1.92041 0.00000 0.00054 0.00001 0.00054 1.92095 A9 1.82195 0.00000 0.00013 -0.00001 0.00012 1.82207 A10 1.92412 0.00000 0.00059 0.00001 0.00060 1.92471 A11 1.92026 0.00000 0.00016 -0.00001 0.00016 1.92041 A12 1.92016 0.00000 -0.00071 -0.00001 -0.00072 1.91944 A13 1.96523 0.00000 -0.00072 0.00001 -0.00071 1.96452 A14 1.85689 0.00000 -0.00012 0.00001 -0.00011 1.85677 A15 1.95489 0.00000 0.00063 0.00000 0.00062 1.95552 A16 1.87873 0.00000 0.00005 0.00000 0.00006 1.87879 A17 1.92466 0.00000 0.00046 -0.00003 0.00043 1.92509 A18 1.87847 0.00000 -0.00034 0.00002 -0.00032 1.87815 A19 2.00807 -0.00001 0.00032 -0.00003 0.00029 2.00837 A20 1.89458 0.00000 -0.00008 0.00001 -0.00007 1.89451 A21 1.90434 0.00000 -0.00019 0.00001 -0.00018 1.90416 A22 1.91516 0.00000 0.00017 -0.00001 0.00015 1.91531 A23 1.87947 0.00000 -0.00017 0.00003 -0.00014 1.87933 A24 1.85633 0.00000 -0.00009 0.00000 -0.00008 1.85624 A25 1.92653 0.00000 -0.00012 0.00000 -0.00012 1.92642 A26 1.94325 0.00000 0.00009 0.00001 0.00010 1.94335 A27 1.96372 0.00000 0.00013 -0.00002 0.00011 1.96383 A28 1.87540 0.00000 -0.00003 0.00000 -0.00003 1.87537 A29 1.87156 0.00000 -0.00009 0.00001 -0.00008 1.87148 A30 1.87958 0.00000 0.00001 -0.00001 0.00000 1.87958 A31 1.93512 0.00000 -0.00012 0.00000 -0.00012 1.93501 A32 1.97055 -0.00001 -0.00021 0.00000 -0.00021 1.97034 A33 1.93741 0.00001 0.00047 0.00000 0.00047 1.93788 A34 1.86012 0.00000 0.00013 0.00001 0.00014 1.86026 A35 1.86803 0.00000 -0.00030 0.00000 -0.00030 1.86773 A36 1.88793 0.00000 0.00000 0.00000 0.00000 1.88793 A37 1.89963 0.00000 -0.00055 -0.00002 -0.00057 1.89906 A38 1.89381 0.00001 0.00054 0.00002 0.00056 1.89437 A39 2.01433 0.00000 -0.00001 0.00001 0.00000 2.01434 A40 1.84525 0.00000 0.00012 0.00000 0.00012 1.84536 A41 1.88527 0.00001 -0.00019 0.00001 -0.00018 1.88508 A42 1.91809 0.00000 0.00008 -0.00001 0.00007 1.91816 A43 1.92642 0.00000 0.00002 -0.00001 0.00001 1.92643 A44 1.96095 -0.00001 -0.00001 -0.00002 -0.00003 1.96093 A45 1.93226 0.00000 -0.00026 0.00001 -0.00025 1.93201 A46 1.87237 0.00000 -0.00001 0.00001 0.00000 1.87237 A47 1.88884 0.00000 -0.00005 -0.00001 -0.00006 1.88878 A48 1.88032 0.00001 0.00032 0.00001 0.00033 1.88065 A49 1.87684 -0.00001 -0.00020 0.00001 -0.00018 1.87666 D1 -3.06572 0.00000 -0.00003 -0.00015 -0.00017 -3.06589 D2 -0.91922 0.00000 0.00059 -0.00012 0.00047 -0.91875 D3 1.14051 0.00000 0.00009 -0.00014 -0.00005 1.14046 D4 -0.96563 0.00000 0.00009 -0.00016 -0.00008 -0.96571 D5 1.18086 0.00000 0.00070 -0.00014 0.00057 1.18142 D6 -3.04259 0.00000 0.00020 -0.00015 0.00005 -3.04254 D7 1.14558 0.00000 -0.00002 -0.00014 -0.00017 1.14541 D8 -2.99112 0.00000 0.00059 -0.00012 0.00048 -2.99064 D9 -0.93138 0.00000 0.00009 -0.00014 -0.00004 -0.93142 D10 -0.78292 0.00000 -0.00771 0.00009 -0.00761 -0.79054 D11 1.27112 0.00000 -0.00811 0.00010 -0.00801 1.26311 D12 -2.96398 0.00000 -0.00825 0.00013 -0.00812 -2.97210 D13 -2.92732 0.00000 -0.00829 0.00007 -0.00822 -2.93554 D14 -0.87327 0.00000 -0.00870 0.00008 -0.00862 -0.88189 D15 1.17481 0.00000 -0.00884 0.00010 -0.00873 1.16608 D16 1.23505 0.00000 -0.00789 0.00008 -0.00781 1.22724 D17 -2.99409 0.00000 -0.00830 0.00009 -0.00821 -3.00230 D18 -0.94601 0.00000 -0.00844 0.00012 -0.00832 -0.95433 D19 -3.11063 0.00000 -0.00708 -0.00002 -0.00709 -3.11772 D20 -1.11058 0.00000 -0.00694 -0.00002 -0.00696 -1.11754 D21 1.05028 0.00000 -0.00641 -0.00002 -0.00642 1.04385 D22 -0.94635 0.00000 -0.00725 0.00001 -0.00724 -0.95359 D23 1.05370 0.00000 -0.00711 0.00001 -0.00711 1.04660 D24 -3.06863 -0.00001 -0.00658 0.00001 -0.00657 -3.07520 D25 1.17452 0.00000 -0.00713 0.00000 -0.00713 1.16739 D26 -3.10861 0.00000 -0.00699 0.00000 -0.00700 -3.11560 D27 -0.94776 0.00000 -0.00646 0.00000 -0.00646 -0.95422 D28 -3.03783 0.00000 0.00010 0.00006 0.00016 -3.03767 D29 1.14525 0.00000 0.00083 0.00005 0.00088 1.14613 D30 -0.97793 0.00000 0.00045 0.00006 0.00051 -0.97742 D31 -3.12619 0.00000 0.00009 -0.00001 0.00009 -3.12610 D32 -0.97308 0.00000 0.00048 -0.00004 0.00044 -0.97264 D33 1.04300 0.00000 0.00023 -0.00003 0.00021 1.04321 D34 1.11590 0.00000 0.00061 -0.00002 0.00059 1.11649 D35 -3.01417 0.00000 0.00100 -0.00006 0.00095 -3.01323 D36 -0.99810 0.00000 0.00076 -0.00004 0.00071 -0.99738 D37 -0.92870 0.00000 0.00073 -0.00003 0.00071 -0.92800 D38 1.22441 0.00000 0.00112 -0.00006 0.00106 1.22547 D39 -3.04270 0.00000 0.00088 -0.00005 0.00083 -3.04187 D40 -2.98728 0.00000 -0.00697 -0.00010 -0.00707 -2.99435 D41 -0.90140 0.00000 -0.00703 -0.00009 -0.00711 -0.90851 D42 1.22195 0.00000 -0.00683 -0.00009 -0.00692 1.21503 D43 1.09260 0.00000 -0.00685 -0.00008 -0.00693 1.08567 D44 -3.10471 0.00000 -0.00690 -0.00007 -0.00697 -3.11168 D45 -0.98135 0.00000 -0.00671 -0.00008 -0.00678 -0.98814 D46 -0.95216 0.00000 -0.00697 -0.00008 -0.00705 -0.95922 D47 1.13371 0.00000 -0.00703 -0.00007 -0.00709 1.12662 D48 -3.02612 0.00000 -0.00683 -0.00008 -0.00690 -3.03302 D49 -3.01757 0.00000 0.00062 -0.00011 0.00051 -3.01706 D50 -0.93623 0.00000 0.00056 -0.00010 0.00046 -0.93577 D51 1.17571 0.00000 0.00073 -0.00011 0.00061 1.17632 D52 1.12347 0.00000 0.00035 -0.00008 0.00027 1.12375 D53 -3.07837 0.00000 0.00030 -0.00008 0.00022 -3.07815 D54 -0.96643 0.00000 0.00046 -0.00009 0.00037 -0.96605 D55 -0.89009 0.00000 0.00046 -0.00010 0.00037 -0.88972 D56 1.19126 0.00000 0.00041 -0.00009 0.00032 1.19158 D57 -2.97999 0.00000 0.00057 -0.00010 0.00047 -2.97952 D58 2.96905 0.00000 -0.00225 0.00001 -0.00224 2.96681 D59 -1.22512 0.00000 -0.00225 0.00001 -0.00225 -1.22737 D60 0.87806 0.00000 -0.00204 0.00002 -0.00202 0.87604 D61 0.83906 0.00000 -0.00139 0.00002 -0.00137 0.83769 D62 2.92807 0.00000 -0.00139 0.00002 -0.00137 2.92670 D63 -1.25193 0.00000 -0.00118 0.00003 -0.00115 -1.25308 D64 -1.16609 0.00000 -0.00147 0.00003 -0.00144 -1.16753 D65 0.92292 0.00000 -0.00147 0.00003 -0.00145 0.92148 D66 3.02610 0.00000 -0.00126 0.00004 -0.00122 3.02488 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.029160 0.001800 NO RMS Displacement 0.006983 0.001200 NO Predicted change in Energy=-1.305404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012582 -0.126011 0.024450 2 6 0 -0.000502 0.028842 1.549983 3 6 0 1.450656 0.032479 2.152359 4 6 0 2.341580 -1.083293 1.559739 5 6 0 3.767287 -1.145838 2.124399 6 1 0 4.367031 -1.874301 1.566675 7 1 0 4.271725 -0.174009 2.044533 8 1 0 3.788606 -1.446292 3.177085 9 1 0 1.839926 -2.048379 1.711356 10 1 0 2.418833 -0.942727 0.476364 11 1 0 1.899206 0.999841 1.876378 12 6 0 1.438409 -0.053766 3.691352 13 1 0 2.441848 0.099494 4.098079 14 1 0 0.794834 0.700462 4.154943 15 1 0 1.103084 -1.043624 4.027899 16 6 0 -0.751286 1.328859 1.947039 17 1 0 -0.727105 1.431830 3.039372 18 1 0 -0.192055 2.188975 1.554346 19 6 0 -2.215249 1.407621 1.495579 20 1 0 -2.713525 2.263770 1.964220 21 1 0 -2.310761 1.529073 0.411770 22 1 0 -2.756819 0.499358 1.778697 23 8 0 -0.727352 -1.122621 2.020704 24 1 0 -0.845747 -1.021919 2.978537 25 1 0 -1.001435 -0.048514 -0.375380 26 1 0 0.630454 0.648544 -0.444250 27 1 0 0.400214 -1.105499 -0.263437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533428 0.000000 3 C 2.573164 1.571219 0.000000 4 C 2.949192 2.592738 1.545928 0.000000 5 C 4.421272 3.988240 2.599229 1.534729 0.000000 6 H 4.939251 4.764197 3.533282 2.174440 1.096087 7 H 4.714164 4.305538 2.830671 2.187986 1.097857 8 H 5.093192 4.379591 2.950058 2.200332 1.094931 9 H 3.143301 2.779940 2.162404 1.098197 2.167926 10 H 2.580948 2.819536 2.167338 1.095184 2.139066 11 H 2.873418 2.158301 1.101432 2.152999 2.855727 12 C 3.935019 2.581230 1.541457 2.533658 3.011916 13 H 4.748330 3.530277 2.184669 2.802179 2.683850 14 H 4.284384 2.805253 2.210576 3.508460 4.045665 15 H 4.249566 2.916873 2.190081 2.761749 3.275932 16 C 2.529128 1.552860 2.563455 3.941358 5.154908 17 H 3.473292 2.171314 2.736351 4.234618 5.261284 18 H 2.782377 2.168614 2.776075 4.138487 5.207910 19 C 3.078876 2.609424 3.970042 5.193598 6.535006 20 H 4.111620 3.539349 4.728050 6.076226 7.324753 21 H 2.878757 2.980523 4.406551 5.457707 6.857908 22 H 3.337372 2.805527 4.249758 5.342884 6.737221 23 O 2.350694 1.440748 2.468867 3.103607 4.495894 24 H 3.204061 1.964510 2.658532 3.489385 4.693079 25 H 1.092749 2.171376 3.522609 3.998901 5.494882 26 H 1.096076 2.181537 2.791889 3.153282 4.433677 27 H 1.092031 2.176188 2.869581 2.663338 4.128022 6 7 8 9 10 6 H 0.000000 7 H 1.768736 0.000000 8 H 1.763856 1.770532 0.000000 9 H 2.537221 3.088352 2.511618 0.000000 10 H 2.419108 2.546231 3.069813 1.755792 0.000000 11 H 3.800890 2.652366 3.353392 3.053260 2.450228 12 C 4.050362 3.279353 2.779753 2.839029 3.476727 13 H 3.743020 2.764110 2.247541 3.266820 3.768762 14 H 5.107751 4.160204 3.811487 3.823541 4.343890 15 H 4.171449 3.838001 2.845707 2.630369 3.788769 16 C 6.049965 5.243926 5.461236 4.263293 4.168050 17 H 6.248964 5.343849 5.356697 4.523841 4.701537 18 H 6.107015 5.074378 5.629753 4.701997 4.217385 19 C 7.355439 6.699533 6.857008 5.332443 5.295059 20 H 8.210721 7.398847 7.583753 6.276344 6.231888 21 H 7.583512 6.992533 7.328167 5.631633 5.336948 22 H 7.511887 7.065729 6.970196 5.256004 5.528386 23 O 5.169516 5.088340 4.672885 2.746569 3.509391 24 H 5.467445 5.270658 4.657976 3.142007 4.113954 25 H 5.993789 5.803271 6.125217 4.053056 3.636388 26 H 4.936656 4.486590 5.241787 3.658259 2.564756 27 H 4.435764 4.602499 4.840923 2.619466 2.156066 11 12 13 14 15 11 H 0.000000 12 C 2.148617 0.000000 13 H 2.457853 1.093528 0.000000 14 H 2.549730 1.094515 1.754152 0.000000 15 H 3.072231 1.097964 1.761797 1.775667 0.000000 16 C 2.671770 3.122345 4.041585 2.767708 3.660238 17 H 2.904597 2.705831 3.596977 2.023783 3.233365 18 H 2.427163 3.500728 4.215917 3.154794 4.271481 19 C 4.152112 4.506250 5.492973 4.078344 4.840721 20 H 4.783568 5.058904 5.984590 4.421740 5.455651 21 H 4.488762 5.226596 6.182221 4.933828 5.599062 22 H 4.683866 4.643720 5.706624 4.277993 4.726368 23 O 3.380012 2.936671 3.981566 3.193063 2.717640 24 H 3.582881 2.581239 3.649550 2.653683 2.213499 25 H 3.818793 4.742487 5.647117 4.930656 4.980774 26 H 2.668044 4.271913 4.920910 4.602423 4.804886 27 H 3.355330 4.221889 4.964181 4.789499 4.348956 16 17 18 19 20 16 C 0.000000 17 H 1.097441 0.000000 18 H 1.098521 1.750671 0.000000 19 C 1.534017 2.144401 2.169628 0.000000 20 H 2.173646 2.407060 2.555661 1.095853 0.000000 21 H 2.197521 3.069481 2.495970 1.094767 1.764114 22 H 2.176827 2.564867 3.079473 1.094712 1.774667 23 O 2.452703 2.750073 3.386842 2.981898 3.926285 24 H 2.568864 2.457368 3.572880 3.158696 3.913206 25 H 2.711708 3.731917 3.063543 2.663487 3.708320 26 H 2.844345 3.819964 2.654022 3.526636 4.426271 27 H 3.484000 4.314792 3.809025 4.031198 5.099980 21 22 23 24 25 21 H 0.000000 22 H 1.768550 0.000000 23 O 3.482432 2.609238 0.000000 24 H 3.904115 2.721414 0.970361 0.000000 25 H 2.196069 2.832241 2.640085 3.495785 0.000000 26 H 3.187295 4.054303 3.325156 4.084738 1.775865 27 H 3.840085 4.088121 2.547351 3.474161 1.759082 26 27 26 H 0.000000 27 H 1.778305 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 -0.812565 -1.729843 -0.183995 2 6 0 -0.632431 -0.227841 0.066889 3 6 0 0.790223 0.274384 -0.371922 4 6 0 1.922915 -0.665220 0.101413 5 6 0 3.340826 -0.217201 -0.278325 6 1 0 4.068875 -0.994560 -0.019355 7 1 0 3.426084 -0.032540 -1.357177 8 1 0 3.644720 0.697643 0.240889 9 1 0 1.849436 -0.779568 1.191166 10 1 0 1.763641 -1.661481 -0.324642 11 1 0 0.793988 0.273427 -1.473346 12 6 0 1.063225 1.718119 0.094114 13 1 0 1.989140 2.100477 -0.344392 14 1 0 0.270123 2.415473 -0.193373 15 1 0 1.181178 1.764490 1.184738 16 6 0 -1.737858 0.572351 -0.674123 17 1 0 -1.575286 1.643800 -0.501081 18 1 0 -1.612131 0.422795 -1.755129 19 6 0 -3.178218 0.239071 -0.264861 20 1 0 -3.875794 0.963914 -0.699469 21 1 0 -3.488224 -0.754471 -0.604397 22 1 0 -3.287807 0.268980 0.823941 23 8 0 -0.789832 -0.081204 1.491486 24 1 0 -0.778657 0.868470 1.690472 25 1 0 -1.833056 -2.037064 0.057489 26 1 0 -0.613823 -1.980124 -1.232443 27 1 0 -0.140451 -2.312950 0.449079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7698331 0.9295453 0.8386751 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 511.6406660409 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001667 -0.000114 0.000090 Ang= -0.19 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) = -390.916085411 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000001861 0.000004755 0.000002603 2 6 0.000000604 0.000000971 0.000002043 3 6 -0.000002547 0.000000282 0.000001095 4 6 -0.000001330 -0.000000172 0.000001080 5 6 -0.000000724 -0.000005222 0.000002873 6 1 -0.000001503 -0.000003381 0.000001759 7 1 -0.000000893 -0.000004100 0.000004482 8 1 -0.000003425 -0.000006370 0.000000835 9 1 -0.000003193 -0.000001817 -0.000002102 10 1 0.000002573 0.000000958 0.000000663 11 1 0.000000762 -0.000000535 0.000004428 12 6 -0.000006144 -0.000004615 0.000002511 13 1 -0.000003310 -0.000004957 0.000002868 14 1 0.000001589 -0.000008400 0.000004415 15 1 -0.000001470 -0.000006705 -0.000003548 16 6 0.000003875 0.000003245 0.000000727 17 1 -0.000004803 0.000002611 -0.000007909 18 1 0.000003045 0.000000551 -0.000001438 19 6 0.000002496 0.000003833 -0.000000160 20 1 0.000002560 0.000003648 -0.000000644 21 1 0.000001002 0.000006776 -0.000000372 22 1 0.000000756 0.000003602 -0.000005771 23 8 0.000001499 0.000002746 -0.000002370 24 1 -0.000002375 -0.000002073 -0.000003346 25 1 0.000003215 0.000006095 -0.000002422 26 1 0.000004953 0.000003900 0.000000347 27 1 0.000000926 0.000004373 -0.000002646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008400 RMS 0.000003374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011102 RMS 0.000002847 Search for a local minimum. Step number 27 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.20D-07 DEPred=-1.31D-07 R= 4.75D+00 Trust test= 4.75D+00 RLast= 3.88D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 0 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00042 0.00214 0.00220 0.00232 0.00273 Eigenvalues --- 0.00312 0.00414 0.00767 0.03069 0.03307 Eigenvalues --- 0.03446 0.03963 0.04596 0.04718 0.04901 Eigenvalues --- 0.05137 0.05247 0.05319 0.05338 0.05446 Eigenvalues --- 0.05491 0.05502 0.05559 0.05577 0.07220 Eigenvalues --- 0.08278 0.08587 0.08908 0.12119 0.12549 Eigenvalues --- 0.14055 0.15039 0.15616 0.15846 0.15917 Eigenvalues --- 0.16001 0.16008 0.16019 0.16028 0.16053 Eigenvalues --- 0.16109 0.16220 0.16523 0.16974 0.17626 Eigenvalues --- 0.18560 0.22331 0.24565 0.25503 0.26755 Eigenvalues --- 0.28472 0.28590 0.28808 0.29826 0.30694 Eigenvalues --- 0.31013 0.31905 0.32006 0.32049 0.32064 Eigenvalues --- 0.32106 0.32160 0.32177 0.32202 0.32233 Eigenvalues --- 0.32277 0.32360 0.32444 0.32576 0.32993 Eigenvalues --- 0.33396 0.34096 0.36988 0.37736 0.59902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.77329798D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.44225 0.19516 0.26628 0.31069 -0.21439 Iteration 1 RMS(Cart)= 0.00302491 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000527 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 2.89776 0.00000 -0.00002 -0.00001 -0.00004 2.89772 R2 2.06500 0.00000 0.00002 0.00000 0.00002 2.06501 R3 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R4 2.06364 0.00000 0.00001 0.00000 0.00001 2.06365 R5 2.96917 0.00000 -0.00001 0.00001 0.00000 2.96917 R6 2.93448 0.00000 0.00006 -0.00001 0.00005 2.93453 R7 2.72262 0.00000 -0.00005 0.00003 -0.00002 2.72260 R8 2.92138 0.00000 -0.00005 0.00000 -0.00005 2.92133 R9 2.08140 0.00000 -0.00001 0.00000 -0.00001 2.08140 R10 2.91293 0.00000 0.00003 0.00000 0.00004 2.91297 R11 2.90022 0.00000 0.00000 0.00000 0.00000 2.90022 R12 2.07529 0.00000 0.00003 0.00000 0.00003 2.07532 R13 2.06960 0.00000 0.00002 -0.00001 0.00001 2.06961 R14 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R15 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R16 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R17 2.06647 0.00000 0.00000 0.00000 0.00001 2.06648 R18 2.06833 0.00000 0.00005 0.00000 0.00005 2.06839 R19 2.07485 0.00000 -0.00005 0.00000 -0.00006 2.07480 R20 2.07386 -0.00001 0.00001 0.00000 0.00000 2.07387 R21 2.07590 0.00000 -0.00001 0.00000 -0.00001 2.07589 R22 2.89887 0.00000 -0.00001 0.00000 -0.00001 2.89886 R23 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R24 2.06881 0.00000 0.00001 0.00000 0.00001 2.06882 R25 2.06871 0.00000 -0.00002 0.00000 -0.00002 2.06869 R26 1.83372 0.00000 -0.00001 0.00000 0.00000 1.83371 A1 1.92723 0.00000 -0.00006 -0.00002 -0.00008 1.92714 A2 1.93785 0.00000 0.00006 0.00000 0.00006 1.93791 A3 1.93465 0.00000 -0.00003 0.00003 0.00000 1.93464 A4 1.89285 0.00000 -0.00003 0.00000 -0.00003 1.89282 A5 1.87187 0.00000 0.00005 0.00000 0.00005 1.87191 A6 1.89759 0.00000 0.00001 0.00000 0.00001 1.89760 A7 1.95386 0.00000 0.00029 0.00002 0.00032 1.95417 A8 1.92095 -0.00001 -0.00023 0.00000 -0.00023 1.92072 A9 1.82207 0.00000 -0.00005 -0.00002 -0.00007 1.82200 A10 1.92471 0.00001 -0.00024 0.00001 -0.00023 1.92448 A11 1.92041 -0.00001 -0.00007 -0.00001 -0.00008 1.92033 A12 1.91944 0.00000 0.00032 -0.00001 0.00031 1.91975 A13 1.96452 0.00000 0.00030 0.00002 0.00032 1.96484 A14 1.85677 0.00000 0.00004 0.00000 0.00004 1.85681 A15 1.95552 0.00001 -0.00025 0.00000 -0.00025 1.95527 A16 1.87879 0.00000 -0.00003 0.00000 -0.00003 1.87876 A17 1.92509 -0.00001 -0.00016 -0.00003 -0.00019 1.92490 A18 1.87815 0.00000 0.00011 0.00001 0.00012 1.87828 A19 2.00837 0.00000 -0.00011 -0.00003 -0.00013 2.00823 A20 1.89451 0.00000 0.00002 0.00001 0.00003 1.89454 A21 1.90416 0.00000 0.00006 0.00001 0.00006 1.90423 A22 1.91531 0.00000 -0.00005 -0.00001 -0.00006 1.91525 A23 1.87933 0.00000 0.00005 0.00002 0.00007 1.87939 A24 1.85624 0.00000 0.00004 0.00000 0.00005 1.85629 A25 1.92642 0.00000 0.00004 0.00000 0.00004 1.92646 A26 1.94335 0.00000 -0.00005 0.00001 -0.00004 1.94331 A27 1.96383 0.00000 -0.00002 -0.00002 -0.00004 1.96380 A28 1.87537 0.00000 0.00001 0.00000 0.00001 1.87538 A29 1.87148 0.00000 0.00002 0.00001 0.00003 1.87152 A30 1.87958 0.00000 0.00000 0.00000 0.00000 1.87957 A31 1.93501 0.00000 0.00004 0.00000 0.00004 1.93505 A32 1.97034 0.00001 0.00008 0.00000 0.00008 1.97042 A33 1.93788 -0.00001 -0.00018 -0.00001 -0.00018 1.93770 A34 1.86026 0.00000 -0.00005 0.00001 -0.00004 1.86022 A35 1.86773 0.00000 0.00012 0.00000 0.00012 1.86785 A36 1.88793 0.00000 0.00000 0.00000 0.00000 1.88793 A37 1.89906 0.00000 0.00026 -0.00002 0.00024 1.89930 A38 1.89437 0.00000 -0.00024 0.00001 -0.00023 1.89414 A39 2.01434 0.00000 0.00000 0.00001 0.00001 2.01434 A40 1.84536 0.00000 -0.00006 -0.00001 -0.00007 1.84529 A41 1.88508 -0.00001 0.00008 0.00000 0.00009 1.88517 A42 1.91816 0.00000 -0.00003 -0.00001 -0.00004 1.91812 A43 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 A44 1.96093 0.00000 0.00001 -0.00002 -0.00001 1.96092 A45 1.93201 0.00000 0.00009 0.00000 0.00009 1.93210 A46 1.87237 0.00000 -0.00001 0.00001 0.00000 1.87237 A47 1.88878 0.00000 0.00004 0.00000 0.00003 1.88882 A48 1.88065 0.00000 -0.00013 0.00001 -0.00012 1.88053 A49 1.87666 0.00000 0.00004 0.00000 0.00004 1.87670 D1 -3.06589 0.00000 0.00032 -0.00014 0.00017 -3.06572 D2 -0.91875 0.00000 0.00004 -0.00011 -0.00007 -0.91882 D3 1.14046 0.00000 0.00028 -0.00013 0.00015 1.14061 D4 -0.96571 0.00000 0.00028 -0.00016 0.00012 -0.96559 D5 1.18142 0.00000 0.00000 -0.00013 -0.00012 1.18130 D6 -3.04254 0.00000 0.00024 -0.00015 0.00009 -3.04245 D7 1.14541 0.00000 0.00031 -0.00014 0.00017 1.14558 D8 -2.99064 0.00000 0.00004 -0.00011 -0.00007 -2.99071 D9 -0.93142 0.00000 0.00028 -0.00013 0.00014 -0.93128 D10 -0.79054 0.00000 0.00332 0.00010 0.00343 -0.78711 D11 1.26311 0.00000 0.00348 0.00011 0.00359 1.26671 D12 -2.97210 0.00001 0.00350 0.00013 0.00363 -2.96847 D13 -2.93554 0.00001 0.00359 0.00008 0.00367 -2.93187 D14 -0.88189 0.00001 0.00375 0.00009 0.00384 -0.87806 D15 1.16608 0.00001 0.00377 0.00011 0.00387 1.16995 D16 1.22724 0.00000 0.00339 0.00009 0.00348 1.23072 D17 -3.00230 0.00000 0.00355 0.00010 0.00365 -2.99865 D18 -0.95433 0.00001 0.00357 0.00011 0.00369 -0.95064 D19 -3.11772 0.00000 0.00299 -0.00001 0.00297 -3.11475 D20 -1.11754 0.00000 0.00292 -0.00002 0.00290 -1.11464 D21 1.04385 0.00000 0.00268 -0.00001 0.00267 1.04652 D22 -0.95359 0.00000 0.00303 0.00002 0.00305 -0.95054 D23 1.04660 0.00000 0.00296 0.00001 0.00298 1.04957 D24 -3.07520 0.00000 0.00273 0.00002 0.00275 -3.07245 D25 1.16739 0.00000 0.00299 0.00002 0.00301 1.17040 D26 -3.11560 0.00000 0.00293 0.00001 0.00293 -3.11267 D27 -0.95422 0.00000 0.00269 0.00002 0.00271 -0.95151 D28 -3.03767 0.00000 -0.00013 0.00014 0.00001 -3.03766 D29 1.14613 0.00000 -0.00041 0.00012 -0.00029 1.14584 D30 -0.97742 -0.00001 -0.00027 0.00012 -0.00015 -0.97757 D31 -3.12610 0.00000 -0.00002 -0.00003 -0.00004 -3.12615 D32 -0.97264 0.00000 -0.00014 -0.00005 -0.00019 -0.97283 D33 1.04321 0.00000 -0.00005 -0.00004 -0.00009 1.04312 D34 1.11649 0.00000 -0.00022 -0.00004 -0.00025 1.11624 D35 -3.01323 0.00000 -0.00034 -0.00006 -0.00040 -3.01363 D36 -0.99738 0.00000 -0.00025 -0.00005 -0.00030 -0.99768 D37 -0.92800 0.00000 -0.00025 -0.00003 -0.00028 -0.92828 D38 1.22547 0.00000 -0.00037 -0.00006 -0.00043 1.22504 D39 -3.04187 0.00000 -0.00028 -0.00004 -0.00033 -3.04220 D40 -2.99435 0.00000 0.00301 -0.00008 0.00293 -2.99142 D41 -0.90851 0.00000 0.00303 -0.00007 0.00295 -0.90556 D42 1.21503 0.00000 0.00296 -0.00008 0.00288 1.21791 D43 1.08567 0.00000 0.00293 -0.00009 0.00285 1.08852 D44 -3.11168 0.00000 0.00295 -0.00007 0.00287 -3.10881 D45 -0.98814 0.00000 0.00288 -0.00008 0.00280 -0.98534 D46 -0.95922 0.00000 0.00299 -0.00007 0.00291 -0.95630 D47 1.12662 0.00000 0.00300 -0.00006 0.00294 1.12956 D48 -3.03302 0.00000 0.00293 -0.00007 0.00286 -3.03016 D49 -3.01706 0.00000 -0.00025 -0.00009 -0.00035 -3.01741 D50 -0.93577 0.00000 -0.00025 -0.00008 -0.00033 -0.93610 D51 1.17632 0.00000 -0.00029 -0.00010 -0.00039 1.17593 D52 1.12375 0.00000 -0.00016 -0.00008 -0.00024 1.12351 D53 -3.07815 0.00000 -0.00015 -0.00007 -0.00022 -3.07837 D54 -0.96605 0.00000 -0.00020 -0.00008 -0.00029 -0.96634 D55 -0.88972 0.00000 -0.00022 -0.00009 -0.00030 -0.89002 D56 1.19158 0.00000 -0.00021 -0.00008 -0.00029 1.19129 D57 -2.97952 0.00000 -0.00026 -0.00009 -0.00035 -2.97986 D58 2.96681 0.00000 0.00083 -0.00002 0.00080 2.96761 D59 -1.22737 0.00000 0.00082 -0.00003 0.00080 -1.22657 D60 0.87604 0.00000 0.00073 -0.00002 0.00071 0.87674 D61 0.83769 0.00000 0.00043 -0.00001 0.00042 0.83811 D62 2.92670 0.00000 0.00043 -0.00002 0.00041 2.92711 D63 -1.25308 0.00000 0.00033 -0.00001 0.00032 -1.25276 D64 -1.16753 0.00000 0.00048 0.00000 0.00047 -1.16706 D65 0.92148 0.00000 0.00047 -0.00001 0.00047 0.92194 D66 3.02488 0.00000 0.00038 0.00000 0.00038 3.02526 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.012670 0.001800 NO RMS Displacement 0.003025 0.001200 NO Predicted change in Energy=-1.075594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012360 -0.127911 0.024745 2 6 0 -0.000671 0.028932 1.550057 3 6 0 1.450267 0.032132 2.152964 4 6 0 2.342285 -1.081955 1.558891 5 6 0 3.767697 -1.144303 2.124319 6 1 0 4.368306 -1.871582 1.565982 7 1 0 4.271480 -0.172002 2.046084 8 1 0 3.788547 -1.446146 3.176616 9 1 0 1.841328 -2.047705 1.708694 10 1 0 2.420014 -0.939536 0.475788 11 1 0 1.898437 1.000270 1.879109 12 6 0 1.437125 -0.057272 3.691788 13 1 0 2.439701 0.098625 4.099649 14 1 0 0.790573 0.693757 4.156492 15 1 0 1.104902 -1.048976 4.025871 16 6 0 -0.750103 1.330394 1.945025 17 1 0 -0.723521 1.436785 3.036976 18 1 0 -0.191266 2.189002 1.548503 19 6 0 -2.214947 1.408538 1.496336 20 1 0 -2.711673 2.266680 1.962970 21 1 0 -2.312630 1.526214 0.412297 22 1 0 -2.756585 0.501652 1.783673 23 8 0 -0.728595 -1.121282 2.022132 24 1 0 -0.847013 -1.019315 2.979826 25 1 0 -1.001587 -0.049854 -0.375179 26 1 0 0.631022 0.645396 -0.444977 27 1 0 0.398987 -1.108181 -0.261840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533409 0.000000 3 C 2.573422 1.571218 0.000000 4 C 2.948279 2.592988 1.545900 0.000000 5 C 4.420839 3.988340 2.599097 1.534730 0.000000 6 H 4.938629 4.764469 3.533218 2.174471 1.096086 7 H 4.714642 4.305542 2.830607 2.187959 1.097856 8 H 5.092310 4.379466 2.949699 2.200305 1.094931 9 H 3.141085 2.780386 2.162412 1.098213 2.167897 10 H 2.580498 2.819875 2.167364 1.095188 2.139120 11 H 2.875542 2.158329 1.101428 2.152951 2.855426 12 C 3.934736 2.581028 1.541476 2.533483 3.011671 13 H 4.748488 3.529971 2.184716 2.803339 2.685215 14 H 4.283933 2.803848 2.210672 3.508346 4.046167 15 H 4.248648 2.917847 2.189944 2.760107 3.273449 16 C 2.528928 1.552885 2.563269 3.940988 5.154299 17 H 3.473230 2.171518 2.734937 4.234141 5.259848 18 H 2.780537 2.168464 2.777065 4.137408 5.207291 19 C 3.080122 2.609448 3.969817 5.193730 6.534783 20 H 4.112316 3.539428 4.727689 6.076111 7.324144 21 H 2.879567 2.980185 4.406993 5.457605 6.858065 22 H 3.340245 2.805905 4.249050 5.343857 6.737319 23 O 2.350607 1.440736 2.468789 3.105872 4.497513 24 H 3.204002 1.964525 2.658334 3.492077 4.695005 25 H 1.092759 2.171307 3.522757 3.998417 5.494668 26 H 1.096077 2.181564 2.792230 3.150817 4.432046 27 H 1.092035 2.176171 2.869979 2.663110 4.128349 6 7 8 9 10 6 H 0.000000 7 H 1.768742 0.000000 8 H 1.763877 1.770529 0.000000 9 H 2.537125 3.088322 2.511639 0.000000 10 H 2.419313 2.546147 3.069855 1.755839 0.000000 11 H 3.800768 2.652062 3.352759 3.053269 2.450347 12 C 4.050012 3.279493 2.779128 2.838637 3.476653 13 H 3.744423 2.765101 2.248931 3.268248 3.769686 14 H 5.108022 4.161740 3.811455 3.822488 4.343997 15 H 4.168638 3.836125 2.842697 2.628514 3.787424 16 C 6.049333 5.242490 5.461257 4.264143 4.166639 17 H 6.247865 5.340421 5.356262 4.525975 4.699829 18 H 6.105600 5.073266 5.630628 4.701786 4.213936 19 C 7.355492 6.698811 6.856712 5.333299 5.295076 20 H 8.210293 7.397195 7.583592 6.277610 6.231031 21 H 7.583595 6.993118 7.328079 5.631066 5.336841 22 H 7.512902 7.065151 6.969430 5.257913 5.530349 23 O 5.171985 5.089446 4.673643 2.749729 3.512542 24 H 5.470363 5.271507 4.659327 3.146512 4.117042 25 H 5.993542 5.803677 6.124562 4.051679 3.636348 26 H 4.934210 4.486252 5.240272 3.654577 2.561310 27 H 4.436125 4.604253 4.840074 2.616498 2.158028 11 12 13 14 15 11 H 0.000000 12 C 2.148723 0.000000 13 H 2.456976 1.093532 0.000000 14 H 2.551037 1.094544 1.754149 0.000000 15 H 3.072083 1.097934 1.761851 1.775665 0.000000 16 C 2.669849 3.124223 4.041597 2.769399 3.665019 17 H 2.899287 2.707283 3.595263 2.024324 3.240378 18 H 2.426777 3.505864 4.219006 3.162495 4.278073 19 C 4.151280 4.506245 5.491708 4.076823 4.843482 20 H 4.781625 5.059851 5.983520 4.421691 5.460346 21 H 4.490127 5.227155 6.182170 4.933746 5.600807 22 H 4.682623 4.641175 5.703294 4.271944 4.726836 23 O 3.379754 2.934316 3.980245 3.187119 2.716967 24 H 3.581592 2.578702 3.647778 2.645912 2.214737 25 H 3.820303 4.742109 5.646999 4.929588 4.980440 26 H 2.670889 4.272747 4.921778 4.604488 4.804574 27 H 3.358210 4.220583 4.964220 4.787691 4.345835 16 17 18 19 20 16 C 0.000000 17 H 1.097443 0.000000 18 H 1.098516 1.750622 0.000000 19 C 1.534013 2.144463 2.169592 0.000000 20 H 2.173640 2.407273 2.555439 1.095852 0.000000 21 H 2.197519 3.069561 2.496084 1.094774 1.764118 22 H 2.176883 2.564876 3.079499 1.094704 1.774680 23 O 2.452982 2.752025 3.386891 2.980888 3.926116 24 H 2.569307 2.459867 3.573793 3.156970 3.912636 25 H 2.711398 3.732321 3.060989 2.664906 3.709133 26 H 2.844088 3.819041 2.651950 3.528544 4.427232 27 H 3.483864 4.314981 3.807513 4.032085 5.100556 21 22 23 24 25 21 H 0.000000 22 H 1.768473 0.000000 23 O 3.479938 2.608356 0.000000 24 H 3.901276 2.718564 0.970359 0.000000 25 H 2.196120 2.836339 2.639997 3.495685 0.000000 26 H 3.189960 4.057514 3.325107 4.084743 1.775853 27 H 3.840229 4.090638 2.547184 3.474020 1.759121 26 27 26 H 0.000000 27 H 1.778317 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 -0.811739 -1.730564 -0.179640 2 6 0 -0.632488 -0.227812 0.067242 3 6 0 0.790183 0.274301 -0.371640 4 6 0 1.923080 -0.665454 0.100811 5 6 0 3.340746 -0.217046 -0.279389 6 1 0 4.069107 -0.994242 -0.020811 7 1 0 3.425517 -0.032214 -1.358249 8 1 0 3.644559 0.697825 0.239823 9 1 0 1.850160 -0.780190 1.190577 10 1 0 1.763706 -1.661569 -0.325559 11 1 0 0.793698 0.274024 -1.473062 12 6 0 1.063364 1.717694 0.095411 13 1 0 1.987672 2.101406 -0.345307 14 1 0 0.268860 2.414832 -0.188821 15 1 0 1.184391 1.762607 1.185730 16 6 0 -1.737611 0.569560 -0.677308 17 1 0 -1.574292 1.641791 -0.509890 18 1 0 -1.612255 0.414370 -1.757557 19 6 0 -3.178074 0.239246 -0.266024 20 1 0 -3.875360 0.961981 -0.704588 21 1 0 -3.488586 -0.756034 -0.599986 22 1 0 -3.287590 0.275158 0.822596 23 8 0 -0.791180 -0.077409 1.491291 24 1 0 -0.780618 0.872793 1.687761 25 1 0 -1.832370 -2.037461 0.061708 26 1 0 -0.611917 -1.983728 -1.227191 27 1 0 -0.140006 -2.311623 0.455721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7696832 0.9294827 0.8387266 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 511.6415539769 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000745 0.000051 -0.000035 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) = -390.916085219 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000002529 0.000005378 0.000000520 2 6 0.000000990 -0.000000446 0.000000597 3 6 -0.000002411 -0.000001183 0.000000210 4 6 -0.000001731 0.000000004 0.000001278 5 6 -0.000000798 -0.000004636 0.000002480 6 1 -0.000001522 -0.000003615 0.000001825 7 1 -0.000000866 -0.000004154 0.000004324 8 1 -0.000002852 -0.000006429 0.000000722 9 1 -0.000002644 -0.000001557 -0.000001962 10 1 0.000001746 0.000000557 -0.000000397 11 1 0.000001359 -0.000001172 0.000003577 12 6 -0.000004809 -0.000004484 0.000001433 13 1 -0.000003710 -0.000004305 0.000002914 14 1 -0.000001469 -0.000004828 0.000002513 15 1 -0.000002999 -0.000004680 -0.000002760 16 6 0.000003259 0.000002515 0.000001430 17 1 -0.000001008 0.000000620 -0.000000888 18 1 0.000002813 0.000000595 0.000001131 19 6 0.000002923 0.000003615 -0.000001174 20 1 0.000002534 0.000003693 -0.000000717 21 1 0.000002384 0.000006113 -0.000000983 22 1 0.000000421 0.000003858 -0.000004372 23 8 -0.000000364 0.000002790 -0.000002614 24 1 -0.000002128 -0.000000914 -0.000004596 25 1 0.000002559 0.000005783 -0.000002783 26 1 0.000004177 0.000003472 0.000000579 27 1 0.000001617 0.000003411 -0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006429 RMS 0.000002860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003093 RMS 0.000000842 Search for a local minimum. Step number 28 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 1.93D-07 DEPred=-1.08D-07 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.66D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 1 0 1 -1 -1 -1 0 -1 1 0 1 ITU= 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00210 0.00221 0.00242 0.00281 Eigenvalues --- 0.00311 0.00418 0.00789 0.03099 0.03293 Eigenvalues --- 0.03451 0.03901 0.04589 0.04719 0.04907 Eigenvalues --- 0.05135 0.05244 0.05321 0.05335 0.05449 Eigenvalues --- 0.05495 0.05502 0.05561 0.05576 0.07200 Eigenvalues --- 0.08310 0.08580 0.08914 0.12083 0.12541 Eigenvalues --- 0.14024 0.15183 0.15649 0.15847 0.15922 Eigenvalues --- 0.16000 0.16009 0.16020 0.16028 0.16052 Eigenvalues --- 0.16117 0.16215 0.16552 0.17003 0.17659 Eigenvalues --- 0.18606 0.22413 0.24759 0.25732 0.26792 Eigenvalues --- 0.28499 0.28622 0.28802 0.29883 0.30734 Eigenvalues --- 0.31084 0.31906 0.32026 0.32057 0.32063 Eigenvalues --- 0.32104 0.32169 0.32186 0.32218 0.32238 Eigenvalues --- 0.32286 0.32372 0.32445 0.32627 0.33006 Eigenvalues --- 0.33509 0.34509 0.36718 0.38116 0.59981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.05497653D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.83044 -0.03610 0.05649 0.13432 0.01485 Iteration 1 RMS(Cart)= 0.00116821 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 0.00000 -0.00001 0.00000 -0.00001 2.89771 R2 2.06501 0.00000 0.00001 0.00000 0.00001 2.06502 R3 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R4 2.06365 0.00000 0.00000 0.00000 0.00001 2.06365 R5 2.96917 0.00000 -0.00001 0.00000 -0.00001 2.96916 R6 2.93453 0.00000 0.00002 0.00000 0.00002 2.93455 R7 2.72260 0.00000 -0.00002 0.00000 -0.00002 2.72258 R8 2.92133 0.00000 -0.00002 0.00000 -0.00002 2.92131 R9 2.08140 0.00000 0.00000 0.00000 0.00000 2.08139 R10 2.91297 0.00000 0.00001 0.00000 0.00001 2.91298 R11 2.90022 0.00000 0.00000 0.00000 0.00000 2.90022 R12 2.07532 0.00000 0.00001 0.00000 0.00001 2.07534 R13 2.06961 0.00000 0.00001 0.00000 0.00001 2.06961 R14 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R15 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R16 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R17 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R18 2.06839 0.00000 0.00002 0.00000 0.00002 2.06841 R19 2.07480 0.00000 -0.00002 0.00000 -0.00002 2.07477 R20 2.07387 0.00000 0.00000 0.00000 0.00001 2.07387 R21 2.07589 0.00000 -0.00001 0.00000 -0.00001 2.07589 R22 2.89886 0.00000 0.00000 0.00000 0.00000 2.89886 R23 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R24 2.06882 0.00000 0.00001 0.00000 0.00001 2.06883 R25 2.06869 0.00000 -0.00001 0.00000 -0.00001 2.06868 R26 1.83371 0.00000 0.00000 0.00000 0.00000 1.83371 A1 1.92714 0.00000 -0.00002 0.00000 -0.00002 1.92712 A2 1.93791 0.00000 0.00002 0.00000 0.00003 1.93793 A3 1.93464 0.00000 -0.00001 0.00000 -0.00001 1.93463 A4 1.89282 0.00000 -0.00001 0.00000 -0.00001 1.89281 A5 1.87191 0.00000 0.00002 0.00000 0.00002 1.87193 A6 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A7 1.95417 0.00000 0.00012 0.00000 0.00012 1.95429 A8 1.92072 0.00000 -0.00009 0.00001 -0.00008 1.92064 A9 1.82200 0.00000 -0.00002 -0.00001 -0.00002 1.82197 A10 1.92448 0.00000 -0.00009 -0.00001 -0.00010 1.92438 A11 1.92033 0.00000 -0.00003 0.00000 -0.00002 1.92031 A12 1.91975 0.00000 0.00012 0.00000 0.00012 1.91988 A13 1.96484 0.00000 0.00012 0.00000 0.00012 1.96496 A14 1.85681 0.00000 0.00001 0.00000 0.00002 1.85683 A15 1.95527 0.00000 -0.00010 -0.00001 -0.00011 1.95516 A16 1.87876 0.00000 -0.00001 0.00000 -0.00001 1.87875 A17 1.92490 0.00000 -0.00006 0.00000 -0.00006 1.92484 A18 1.87828 0.00000 0.00004 0.00000 0.00005 1.87832 A19 2.00823 0.00000 -0.00004 0.00000 -0.00005 2.00819 A20 1.89454 0.00000 0.00001 0.00000 0.00001 1.89455 A21 1.90423 0.00000 0.00002 0.00000 0.00002 1.90425 A22 1.91525 0.00000 -0.00002 0.00000 -0.00002 1.91523 A23 1.87939 0.00000 0.00002 0.00000 0.00002 1.87941 A24 1.85629 0.00000 0.00002 0.00000 0.00002 1.85631 A25 1.92646 0.00000 0.00002 0.00000 0.00002 1.92648 A26 1.94331 0.00000 -0.00002 0.00000 -0.00002 1.94329 A27 1.96380 0.00000 -0.00001 0.00000 -0.00001 1.96379 A28 1.87538 0.00000 0.00000 0.00000 0.00001 1.87538 A29 1.87152 0.00000 0.00001 0.00000 0.00001 1.87152 A30 1.87957 0.00000 0.00000 0.00000 0.00000 1.87958 A31 1.93505 0.00000 0.00002 0.00000 0.00002 1.93507 A32 1.97042 0.00000 0.00003 0.00000 0.00003 1.97045 A33 1.93770 0.00000 -0.00007 -0.00001 -0.00007 1.93763 A34 1.86022 0.00000 -0.00002 0.00000 -0.00003 1.86019 A35 1.86785 0.00000 0.00005 0.00000 0.00005 1.86790 A36 1.88793 0.00000 0.00000 0.00000 0.00000 1.88793 A37 1.89930 0.00000 0.00010 -0.00001 0.00010 1.89940 A38 1.89414 0.00000 -0.00009 0.00000 -0.00009 1.89405 A39 2.01434 0.00000 0.00000 0.00000 0.00000 2.01434 A40 1.84529 0.00000 -0.00002 0.00000 -0.00002 1.84527 A41 1.88517 0.00000 0.00003 0.00000 0.00004 1.88521 A42 1.91812 0.00000 -0.00001 0.00000 -0.00001 1.91811 A43 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 A44 1.96092 0.00000 0.00001 0.00000 0.00000 1.96092 A45 1.93210 0.00000 0.00004 0.00000 0.00004 1.93214 A46 1.87237 0.00000 0.00000 0.00000 0.00000 1.87237 A47 1.88882 0.00000 0.00001 0.00000 0.00001 1.88883 A48 1.88053 0.00000 -0.00005 0.00000 -0.00005 1.88048 A49 1.87670 0.00000 0.00002 0.00000 0.00001 1.87671 D1 -3.06572 0.00000 0.00009 0.00001 0.00011 -3.06561 D2 -0.91882 0.00000 -0.00001 0.00001 0.00000 -0.91883 D3 1.14061 0.00000 0.00008 0.00001 0.00009 1.14070 D4 -0.96559 0.00000 0.00008 0.00002 0.00010 -0.96550 D5 1.18130 0.00000 -0.00003 0.00001 -0.00001 1.18129 D6 -3.04245 0.00000 0.00006 0.00002 0.00008 -3.04237 D7 1.14558 0.00000 0.00009 0.00002 0.00011 1.14569 D8 -2.99071 0.00000 -0.00001 0.00001 0.00000 -2.99071 D9 -0.93128 0.00000 0.00008 0.00001 0.00009 -0.93119 D10 -0.78711 0.00000 0.00128 0.00002 0.00129 -0.78582 D11 1.26671 0.00000 0.00134 0.00002 0.00135 1.26806 D12 -2.96847 0.00000 0.00134 0.00002 0.00136 -2.96711 D13 -2.93187 0.00000 0.00138 0.00001 0.00139 -2.93048 D14 -0.87806 0.00000 0.00144 0.00001 0.00145 -0.87661 D15 1.16995 0.00000 0.00144 0.00001 0.00145 1.17141 D16 1.23072 0.00000 0.00131 0.00001 0.00132 1.23204 D17 -2.99865 0.00000 0.00137 0.00001 0.00138 -2.99728 D18 -0.95064 0.00000 0.00137 0.00001 0.00138 -0.94926 D19 -3.11475 0.00000 0.00117 0.00000 0.00117 -3.11358 D20 -1.11464 0.00000 0.00115 0.00000 0.00114 -1.11350 D21 1.04652 0.00000 0.00105 0.00000 0.00105 1.04757 D22 -0.95054 0.00000 0.00119 0.00000 0.00119 -0.94935 D23 1.04957 0.00000 0.00117 0.00000 0.00116 1.05074 D24 -3.07245 0.00000 0.00107 0.00000 0.00107 -3.07138 D25 1.17040 0.00000 0.00117 0.00000 0.00117 1.17157 D26 -3.11267 0.00000 0.00115 0.00000 0.00115 -3.11153 D27 -0.95151 0.00000 0.00105 0.00000 0.00105 -0.95046 D28 -3.03766 0.00000 -0.00010 0.00003 -0.00007 -3.03773 D29 1.14584 0.00000 -0.00021 0.00003 -0.00018 1.14567 D30 -0.97757 0.00000 -0.00016 0.00004 -0.00011 -0.97768 D31 -3.12615 0.00000 -0.00003 0.00003 0.00000 -3.12615 D32 -0.97283 0.00000 -0.00009 0.00003 -0.00005 -0.97288 D33 1.04312 0.00000 -0.00005 0.00003 -0.00001 1.04311 D34 1.11624 0.00000 -0.00011 0.00003 -0.00008 1.11616 D35 -3.01363 0.00000 -0.00016 0.00003 -0.00013 -3.01376 D36 -0.99768 0.00000 -0.00013 0.00003 -0.00009 -0.99777 D37 -0.92828 0.00000 -0.00012 0.00003 -0.00009 -0.92837 D38 1.22504 0.00000 -0.00017 0.00003 -0.00015 1.22489 D39 -3.04220 0.00000 -0.00014 0.00003 -0.00011 -3.04231 D40 -2.99142 0.00000 0.00120 0.00002 0.00123 -2.99019 D41 -0.90556 0.00000 0.00121 0.00002 0.00123 -0.90433 D42 1.21791 0.00000 0.00118 0.00002 0.00120 1.21911 D43 1.08852 0.00000 0.00117 0.00003 0.00119 1.08971 D44 -3.10881 0.00000 0.00117 0.00002 0.00120 -3.10761 D45 -0.98534 0.00000 0.00114 0.00002 0.00117 -0.98418 D46 -0.95630 0.00000 0.00119 0.00002 0.00122 -0.95509 D47 1.12956 0.00000 0.00120 0.00002 0.00122 1.13078 D48 -3.03016 0.00000 0.00117 0.00002 0.00119 -3.02897 D49 -3.01741 0.00000 -0.00009 -0.00001 -0.00010 -3.01751 D50 -0.93610 0.00000 -0.00008 -0.00001 -0.00009 -0.93619 D51 1.17593 0.00000 -0.00010 -0.00001 -0.00011 1.17582 D52 1.12351 0.00000 -0.00005 -0.00001 -0.00006 1.12344 D53 -3.07837 0.00000 -0.00005 -0.00001 -0.00006 -3.07843 D54 -0.96634 0.00000 -0.00007 -0.00001 -0.00008 -0.96642 D55 -0.89002 0.00000 -0.00007 -0.00001 -0.00008 -0.89010 D56 1.19129 0.00000 -0.00007 -0.00001 -0.00008 1.19121 D57 -2.97986 0.00000 -0.00009 -0.00001 -0.00010 -2.97996 D58 2.96761 0.00000 0.00036 0.00000 0.00036 2.96797 D59 -1.22657 0.00000 0.00036 0.00000 0.00035 -1.22622 D60 0.87674 0.00000 0.00032 0.00000 0.00032 0.87706 D61 0.83811 0.00000 0.00020 0.00000 0.00020 0.83831 D62 2.92711 0.00000 0.00020 0.00000 0.00020 2.92731 D63 -1.25276 0.00000 0.00016 0.00000 0.00017 -1.25259 D64 -1.16706 0.00000 0.00022 0.00000 0.00022 -1.16684 D65 0.92194 0.00000 0.00022 0.00000 0.00022 0.92216 D66 3.02526 0.00000 0.00018 0.00000 0.00018 3.02544 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004896 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.690092D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,25) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,27) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5712 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5529 -DE/DX = 0.0 ! ! R7 R(2,23) 1.4407 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5459 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5415 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5347 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0982 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0952 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0979 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0949 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0985 -DE/DX = 0.0 ! ! R22 R(16,19) 1.534 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0959 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0947 -DE/DX = 0.0 ! ! R26 R(23,24) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,25) 110.4172 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.0338 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.8468 -DE/DX = 0.0 ! ! A4 A(25,1,26) 108.4507 -DE/DX = 0.0 ! ! A5 A(25,1,27) 107.2526 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.7244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9658 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.0492 -DE/DX = 0.0 ! ! A9 A(1,2,23) 104.3928 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.2647 -DE/DX = 0.0 ! ! A11 A(3,2,23) 110.027 -DE/DX = 0.0 ! ! A12 A(16,2,23) 109.9938 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5768 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.3876 -DE/DX = 0.0 ! ! A15 A(2,3,12) 112.0286 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.6452 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.2886 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.6173 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.0632 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.549 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.1041 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.7359 -DE/DX = 0.0 ! ! A23 A(5,4,10) 107.6812 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.3576 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.378 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.3436 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.5172 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.4513 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.23 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.6917 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.8701 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.8968 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.022 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.5827 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.0197 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.1702 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.8221 -DE/DX = 0.0 ! ! A38 A(2,16,18) 108.5263 -DE/DX = 0.0 ! ! A39 A(2,16,19) 115.4133 -DE/DX = 0.0 ! ! A40 A(17,16,18) 105.7274 -DE/DX = 0.0 ! ! A41 A(17,16,19) 108.0123 -DE/DX = 0.0 ! ! A42 A(18,16,19) 109.9004 -DE/DX = 0.0 ! ! A43 A(16,19,20) 110.3761 -DE/DX = 0.0 ! ! A44 A(16,19,21) 112.3525 -DE/DX = 0.0 ! ! A45 A(16,19,22) 110.7013 -DE/DX = 0.0 ! ! A46 A(20,19,21) 107.2791 -DE/DX = 0.0 ! ! A47 A(20,19,22) 108.2213 -DE/DX = 0.0 ! ! A48 A(21,19,22) 107.7464 -DE/DX = 0.0 ! ! A49 A(2,23,24) 107.5268 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) -175.6526 -DE/DX = 0.0 ! ! D2 D(25,1,2,16) -52.6447 -DE/DX = 0.0 ! ! D3 D(25,1,2,23) 65.3521 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -55.3243 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 67.6835 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -174.3197 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 65.637 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) -171.3551 -DE/DX = 0.0 ! ! D9 D(27,1,2,23) -53.3583 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -45.098 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 72.5769 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -170.0808 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) -167.9839 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -50.3089 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) 67.0334 -DE/DX = 0.0 ! ! D16 D(23,2,3,4) 70.515 -DE/DX = 0.0 ! ! D17 D(23,2,3,11) -171.8101 -DE/DX = 0.0 ! ! D18 D(23,2,3,12) -54.4678 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -178.4621 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) -63.8641 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 59.9613 -DE/DX = 0.0 ! ! D22 D(3,2,16,17) -54.4618 -DE/DX = 0.0 ! ! D23 D(3,2,16,18) 60.1362 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) -176.0384 -DE/DX = 0.0 ! ! D25 D(23,2,16,17) 67.059 -DE/DX = 0.0 ! ! D26 D(23,2,16,18) -178.3429 -DE/DX = 0.0 ! ! D27 D(23,2,16,19) -54.5175 -DE/DX = 0.0 ! ! D28 D(1,2,23,24) -174.0453 -DE/DX = 0.0 ! ! D29 D(3,2,23,24) 65.652 -DE/DX = 0.0 ! ! D30 D(16,2,23,24) -56.0106 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -179.115 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) -55.739 -DE/DX = 0.0 ! ! D33 D(2,3,4,10) 59.7664 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) 63.9557 -DE/DX = 0.0 ! ! D35 D(11,3,4,9) -172.6683 -DE/DX = 0.0 ! ! D36 D(11,3,4,10) -57.1629 -DE/DX = 0.0 ! ! D37 D(12,3,4,5) -53.1865 -DE/DX = 0.0 ! ! D38 D(12,3,4,9) 70.1895 -DE/DX = 0.0 ! ! D39 D(12,3,4,10) -174.3051 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) -171.3955 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -51.8845 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 69.7811 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) 62.3673 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) -178.1216 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) -56.456 -DE/DX = 0.0 ! ! D46 D(11,3,12,13) -54.7921 -DE/DX = 0.0 ! ! D47 D(11,3,12,14) 64.7189 -DE/DX = 0.0 ! ! D48 D(11,3,12,15) -173.6154 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -172.8849 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -53.6346 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 67.3758 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) 64.3721 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) -176.3776 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -55.3672 -DE/DX = 0.0 ! ! D55 D(10,4,5,6) -50.9944 -DE/DX = 0.0 ! ! D56 D(10,4,5,7) 68.2559 -DE/DX = 0.0 ! ! D57 D(10,4,5,8) -170.7337 -DE/DX = 0.0 ! ! D58 D(2,16,19,20) 170.0316 -DE/DX = 0.0 ! ! D59 D(2,16,19,21) -70.2773 -DE/DX = 0.0 ! ! D60 D(2,16,19,22) 50.2338 -DE/DX = 0.0 ! ! D61 D(17,16,19,20) 48.02 -DE/DX = 0.0 ! ! D62 D(17,16,19,21) 167.7111 -DE/DX = 0.0 ! ! D63 D(17,16,19,22) -71.7778 -DE/DX = 0.0 ! ! D64 D(18,16,19,20) -66.8676 -DE/DX = 0.0 ! ! D65 D(18,16,19,21) 52.8235 -DE/DX = 0.0 ! ! D66 D(18,16,19,22) 173.3346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012360 -0.127911 0.024745 2 6 0 -0.000671 0.028932 1.550057 3 6 0 1.450267 0.032132 2.152964 4 6 0 2.342285 -1.081955 1.558891 5 6 0 3.767697 -1.144303 2.124319 6 1 0 4.368306 -1.871582 1.565982 7 1 0 4.271480 -0.172002 2.046084 8 1 0 3.788547 -1.446146 3.176616 9 1 0 1.841328 -2.047705 1.708694 10 1 0 2.420014 -0.939536 0.475788 11 1 0 1.898437 1.000270 1.879109 12 6 0 1.437125 -0.057272 3.691788 13 1 0 2.439701 0.098625 4.099649 14 1 0 0.790573 0.693757 4.156492 15 1 0 1.104902 -1.048976 4.025871 16 6 0 -0.750103 1.330394 1.945025 17 1 0 -0.723521 1.436785 3.036976 18 1 0 -0.191266 2.189002 1.548503 19 6 0 -2.214947 1.408538 1.496336 20 1 0 -2.711673 2.266680 1.962970 21 1 0 -2.312630 1.526214 0.412297 22 1 0 -2.756585 0.501652 1.783673 23 8 0 -0.728595 -1.121282 2.022132 24 1 0 -0.847013 -1.019315 2.979826 25 1 0 -1.001587 -0.049854 -0.375179 26 1 0 0.631022 0.645396 -0.444977 27 1 0 0.398987 -1.108181 -0.261840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533409 0.000000 3 C 2.573422 1.571218 0.000000 4 C 2.948279 2.592988 1.545900 0.000000 5 C 4.420839 3.988340 2.599097 1.534730 0.000000 6 H 4.938629 4.764469 3.533218 2.174471 1.096086 7 H 4.714642 4.305542 2.830607 2.187959 1.097856 8 H 5.092310 4.379466 2.949699 2.200305 1.094931 9 H 3.141085 2.780386 2.162412 1.098213 2.167897 10 H 2.580498 2.819875 2.167364 1.095188 2.139120 11 H 2.875542 2.158329 1.101428 2.152951 2.855426 12 C 3.934736 2.581028 1.541476 2.533483 3.011671 13 H 4.748488 3.529971 2.184716 2.803339 2.685215 14 H 4.283933 2.803848 2.210672 3.508346 4.046167 15 H 4.248648 2.917847 2.189944 2.760107 3.273449 16 C 2.528928 1.552885 2.563269 3.940988 5.154299 17 H 3.473230 2.171518 2.734937 4.234141 5.259848 18 H 2.780537 2.168464 2.777065 4.137408 5.207291 19 C 3.080122 2.609448 3.969817 5.193730 6.534783 20 H 4.112316 3.539428 4.727689 6.076111 7.324144 21 H 2.879567 2.980185 4.406993 5.457605 6.858065 22 H 3.340245 2.805905 4.249050 5.343857 6.737319 23 O 2.350607 1.440736 2.468789 3.105872 4.497513 24 H 3.204002 1.964525 2.658334 3.492077 4.695005 25 H 1.092759 2.171307 3.522757 3.998417 5.494668 26 H 1.096077 2.181564 2.792230 3.150817 4.432046 27 H 1.092035 2.176171 2.869979 2.663110 4.128349 6 7 8 9 10 6 H 0.000000 7 H 1.768742 0.000000 8 H 1.763877 1.770529 0.000000 9 H 2.537125 3.088322 2.511639 0.000000 10 H 2.419313 2.546147 3.069855 1.755839 0.000000 11 H 3.800768 2.652062 3.352759 3.053269 2.450347 12 C 4.050012 3.279493 2.779128 2.838637 3.476653 13 H 3.744423 2.765101 2.248931 3.268248 3.769686 14 H 5.108022 4.161740 3.811455 3.822488 4.343997 15 H 4.168638 3.836125 2.842697 2.628514 3.787424 16 C 6.049333 5.242490 5.461257 4.264143 4.166639 17 H 6.247865 5.340421 5.356262 4.525975 4.699829 18 H 6.105600 5.073266 5.630628 4.701786 4.213936 19 C 7.355492 6.698811 6.856712 5.333299 5.295076 20 H 8.210293 7.397195 7.583592 6.277610 6.231031 21 H 7.583595 6.993118 7.328079 5.631066 5.336841 22 H 7.512902 7.065151 6.969430 5.257913 5.530349 23 O 5.171985 5.089446 4.673643 2.749729 3.512542 24 H 5.470363 5.271507 4.659327 3.146512 4.117042 25 H 5.993542 5.803677 6.124562 4.051679 3.636348 26 H 4.934210 4.486252 5.240272 3.654577 2.561310 27 H 4.436125 4.604253 4.840074 2.616498 2.158028 11 12 13 14 15 11 H 0.000000 12 C 2.148723 0.000000 13 H 2.456976 1.093532 0.000000 14 H 2.551037 1.094544 1.754149 0.000000 15 H 3.072083 1.097934 1.761851 1.775665 0.000000 16 C 2.669849 3.124223 4.041597 2.769399 3.665019 17 H 2.899287 2.707283 3.595263 2.024324 3.240378 18 H 2.426777 3.505864 4.219006 3.162495 4.278073 19 C 4.151280 4.506245 5.491708 4.076823 4.843482 20 H 4.781625 5.059851 5.983520 4.421691 5.460346 21 H 4.490127 5.227155 6.182170 4.933746 5.600807 22 H 4.682623 4.641175 5.703294 4.271944 4.726836 23 O 3.379754 2.934316 3.980245 3.187119 2.716967 24 H 3.581592 2.578702 3.647778 2.645912 2.214737 25 H 3.820303 4.742109 5.646999 4.929588 4.980440 26 H 2.670889 4.272747 4.921778 4.604488 4.804574 27 H 3.358210 4.220583 4.964220 4.787691 4.345835 16 17 18 19 20 16 C 0.000000 17 H 1.097443 0.000000 18 H 1.098516 1.750622 0.000000 19 C 1.534013 2.144463 2.169592 0.000000 20 H 2.173640 2.407273 2.555439 1.095852 0.000000 21 H 2.197519 3.069561 2.496084 1.094774 1.764118 22 H 2.176883 2.564876 3.079499 1.094704 1.774680 23 O 2.452982 2.752025 3.386891 2.980888 3.926116 24 H 2.569307 2.459867 3.573793 3.156970 3.912636 25 H 2.711398 3.732321 3.060989 2.664906 3.709133 26 H 2.844088 3.819041 2.651950 3.528544 4.427232 27 H 3.483864 4.314981 3.807513 4.032085 5.100556 21 22 23 24 25 21 H 0.000000 22 H 1.768473 0.000000 23 O 3.479938 2.608356 0.000000 24 H 3.901276 2.718564 0.970359 0.000000 25 H 2.196120 2.836339 2.639997 3.495685 0.000000 26 H 3.189960 4.057514 3.325107 4.084743 1.775853 27 H 3.840229 4.090638 2.547184 3.474020 1.759121 26 27 26 H 0.000000 27 H 1.778317 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 -0.811739 -1.730564 -0.179640 2 6 0 -0.632488 -0.227812 0.067242 3 6 0 0.790183 0.274301 -0.371640 4 6 0 1.923080 -0.665454 0.100811 5 6 0 3.340746 -0.217046 -0.279389 6 1 0 4.069107 -0.994242 -0.020811 7 1 0 3.425517 -0.032214 -1.358249 8 1 0 3.644559 0.697825 0.239823 9 1 0 1.850160 -0.780190 1.190577 10 1 0 1.763706 -1.661569 -0.325559 11 1 0 0.793698 0.274024 -1.473062 12 6 0 1.063364 1.717694 0.095411 13 1 0 1.987672 2.101406 -0.345307 14 1 0 0.268860 2.414832 -0.188821 15 1 0 1.184391 1.762607 1.185730 16 6 0 -1.737611 0.569560 -0.677308 17 1 0 -1.574292 1.641791 -0.509890 18 1 0 -1.612255 0.414370 -1.757557 19 6 0 -3.178074 0.239246 -0.266024 20 1 0 -3.875360 0.961981 -0.704588 21 1 0 -3.488586 -0.756034 -0.599986 22 1 0 -3.287590 0.275158 0.822596 23 8 0 -0.791180 -0.077409 1.491291 24 1 0 -0.780618 0.872793 1.687761 25 1 0 -1.832370 -2.037461 0.061708 26 1 0 -0.611917 -1.983728 -1.227191 27 1 0 -0.140006 -2.311623 0.455721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7696832 0.9294827 0.8387266 ********************************************************************** 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 -- -19.13553 -10.23494 -10.18458 -10.17828 -10.17508 Alpha occ. eigenvalues -- -10.17283 -10.17050 -10.16920 -10.16547 -1.00877 Alpha occ. eigenvalues -- -0.80658 -0.76797 -0.71947 -0.71548 -0.64332 Alpha occ. eigenvalues -- -0.63067 -0.57278 -0.54915 -0.47789 -0.46614 Alpha occ. eigenvalues -- -0.45661 -0.44822 -0.42102 -0.41196 -0.38888 Alpha occ. eigenvalues -- -0.38309 -0.37751 -0.37051 -0.36213 -0.35607 Alpha occ. eigenvalues -- -0.35568 -0.33545 -0.32906 -0.31831 -0.31603 Alpha occ. eigenvalues -- -0.29497 -0.25570 Alpha virt. eigenvalues -- 0.06709 0.10393 0.10782 0.11756 0.12739 Alpha virt. eigenvalues -- 0.14306 0.15642 0.15973 0.16388 0.17236 Alpha virt. eigenvalues -- 0.17392 0.18056 0.18177 0.18705 0.19736 Alpha virt. eigenvalues -- 0.20828 0.21560 0.22705 0.23053 0.23924 Alpha virt. eigenvalues -- 0.25941 0.26990 0.27872 0.28589 0.29684 Alpha virt. eigenvalues -- 0.30845 0.49605 0.51037 0.52716 0.53179 Alpha virt. eigenvalues -- 0.54767 0.55501 0.58533 0.59280 0.60711 Alpha virt. eigenvalues -- 0.61804 0.62792 0.65341 0.66536 0.67906 Alpha virt. eigenvalues -- 0.69071 0.71635 0.76565 0.77548 0.81762 Alpha virt. eigenvalues -- 0.82510 0.82802 0.84958 0.86930 0.87293 Alpha virt. eigenvalues -- 0.88106 0.89420 0.89909 0.90204 0.90965 Alpha virt. eigenvalues -- 0.91891 0.92077 0.93078 0.94224 0.95465 Alpha virt. eigenvalues -- 0.96268 0.97565 0.98431 1.00527 1.01474 Alpha virt. eigenvalues -- 1.03121 1.04730 1.06688 1.11019 1.11452 Alpha virt. eigenvalues -- 1.13909 1.20233 1.27517 1.32358 1.35949 Alpha virt. eigenvalues -- 1.38176 1.44442 1.46730 1.51404 1.54867 Alpha virt. eigenvalues -- 1.60304 1.63865 1.64192 1.70638 1.74194 Alpha virt. eigenvalues -- 1.75561 1.79546 1.81317 1.86064 1.87321 Alpha virt. eigenvalues -- 1.90759 1.91675 1.93491 1.96749 1.96864 Alpha virt. eigenvalues -- 1.98047 1.99446 2.04298 2.06991 2.07896 Alpha virt. eigenvalues -- 2.10652 2.14350 2.15576 2.18198 2.25062 Alpha virt. eigenvalues -- 2.28126 2.28716 2.29843 2.30630 2.33144 Alpha virt. eigenvalues -- 2.35414 2.36390 2.38339 2.40327 2.45921 Alpha virt. eigenvalues -- 2.46863 2.50600 2.55004 2.63247 2.66379 Alpha virt. eigenvalues -- 2.67426 2.78188 2.82565 2.84818 2.98983 Alpha virt. eigenvalues -- 3.82679 4.13145 4.20047 4.27188 4.30532 Alpha virt. eigenvalues -- 4.40697 4.44548 4.55662 4.70612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177206 0.386836 -0.059190 -0.008719 0.000332 0.000000 2 C 0.386836 4.645139 0.362133 -0.030055 0.003511 -0.000073 3 C -0.059190 0.362133 5.011358 0.382441 -0.037932 0.003887 4 C -0.008719 -0.030055 0.382441 5.010003 0.363324 -0.028361 5 C 0.000332 0.003511 -0.037932 0.363324 5.085175 0.373010 6 H 0.000000 -0.000073 0.003887 -0.028361 0.373010 0.577717 7 H -0.000018 0.000042 -0.003772 -0.035991 0.374395 -0.031526 8 H 0.000001 -0.000087 -0.005870 -0.030855 0.376755 -0.031485 9 H -0.002467 -0.005966 -0.038455 0.370122 -0.038956 -0.001532 10 H 0.004032 -0.008116 -0.033942 0.373981 -0.040209 -0.004104 11 H -0.001422 -0.035540 0.350008 -0.045746 -0.004032 -0.000055 12 C 0.004718 -0.030500 0.356187 -0.053266 -0.005464 0.000237 13 H -0.000097 0.003834 -0.025270 -0.006181 0.002899 -0.000029 14 H 0.000027 -0.004147 -0.031997 0.005169 0.000169 -0.000002 15 H 0.000043 -0.006831 -0.035960 -0.005557 -0.000794 -0.000038 16 C -0.064441 0.373352 -0.059421 0.004248 -0.000096 0.000001 17 H 0.006275 -0.033722 -0.008472 0.000035 -0.000002 0.000000 18 H -0.004074 -0.028108 -0.000380 -0.000077 -0.000002 0.000000 19 C -0.008002 -0.031335 0.004401 -0.000115 0.000001 0.000000 20 H 0.000197 0.003647 -0.000071 0.000001 0.000000 0.000000 21 H 0.001638 -0.004481 -0.000015 0.000000 0.000000 0.000000 22 H -0.001094 -0.007429 0.000517 -0.000002 0.000000 0.000000 23 O -0.061342 0.234846 -0.055168 -0.004617 0.000058 0.000001 24 H 0.008682 -0.023904 -0.009041 0.000069 -0.000005 0.000000 25 H 0.362822 -0.023708 0.005105 0.000371 -0.000005 0.000000 26 H 0.360501 -0.030373 -0.000334 -0.001634 -0.000050 0.000000 27 H 0.363391 -0.021779 -0.008054 0.001773 -0.000027 0.000010 7 8 9 10 11 12 1 C -0.000018 0.000001 -0.002467 0.004032 -0.001422 0.004718 2 C 0.000042 -0.000087 -0.005966 -0.008116 -0.035540 -0.030500 3 C -0.003772 -0.005870 -0.038455 -0.033942 0.350008 0.356187 4 C -0.035991 -0.030855 0.370122 0.373981 -0.045746 -0.053266 5 C 0.374395 0.376755 -0.038956 -0.040209 -0.004032 -0.005464 6 H -0.031526 -0.031485 -0.001532 -0.004104 -0.000055 0.000237 7 H 0.585943 -0.033712 0.005037 -0.003500 0.005057 -0.001337 8 H -0.033712 0.575221 -0.004870 0.005050 -0.000174 0.002719 9 H 0.005037 -0.004870 0.590943 -0.037037 0.006582 -0.007212 10 H -0.003500 0.005050 -0.037037 0.605313 -0.004793 0.005612 11 H 0.005057 -0.000174 0.006582 -0.004793 0.656582 -0.045848 12 C -0.001337 0.002719 -0.007212 0.005612 -0.045848 5.173196 13 H 0.001034 0.001375 0.000027 -0.000028 -0.003636 0.370312 14 H -0.000051 -0.000061 -0.000051 -0.000165 -0.002529 0.365732 15 H 0.000176 0.000719 0.005766 0.000008 0.006277 0.364504 16 C -0.000003 -0.000001 0.000370 0.000061 -0.002381 -0.011289 17 H 0.000000 0.000000 -0.000006 0.000000 0.000255 0.000566 18 H 0.000000 0.000000 -0.000018 -0.000026 0.003340 0.000189 19 C 0.000000 0.000000 0.000002 -0.000002 -0.000018 0.000155 20 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000006 22 H 0.000000 0.000000 -0.000003 0.000000 -0.000017 -0.000032 23 O -0.000001 0.000001 0.009821 0.000059 0.003591 -0.004069 24 H 0.000001 -0.000003 -0.000295 -0.000020 0.000057 0.007580 25 H 0.000000 0.000000 -0.000085 0.000049 -0.000183 -0.000131 26 H 0.000008 -0.000001 0.000184 0.001099 0.002051 0.000029 27 H 0.000009 -0.000003 0.002394 0.001000 0.000217 -0.000053 13 14 15 16 17 18 1 C -0.000097 0.000027 0.000043 -0.064441 0.006275 -0.004074 2 C 0.003834 -0.004147 -0.006831 0.373352 -0.033722 -0.028108 3 C -0.025270 -0.031997 -0.035960 -0.059421 -0.008472 -0.000380 4 C -0.006181 0.005169 -0.005557 0.004248 0.000035 -0.000077 5 C 0.002899 0.000169 -0.000794 -0.000096 -0.000002 -0.000002 6 H -0.000029 -0.000002 -0.000038 0.000001 0.000000 0.000000 7 H 0.001034 -0.000051 0.000176 -0.000003 0.000000 0.000000 8 H 0.001375 -0.000061 0.000719 -0.000001 0.000000 0.000000 9 H 0.000027 -0.000051 0.005766 0.000370 -0.000006 -0.000018 10 H -0.000028 -0.000165 0.000008 0.000061 0.000000 -0.000026 11 H -0.003636 -0.002529 0.006277 -0.002381 0.000255 0.003340 12 C 0.370312 0.365732 0.364504 -0.011289 0.000566 0.000189 13 H 0.558013 -0.028885 -0.029572 0.000183 -0.000128 -0.000042 14 H -0.028885 0.578279 -0.033461 0.000685 0.007316 0.000155 15 H -0.029572 -0.033461 0.584033 0.000420 0.000185 -0.000024 16 C 0.000183 0.000685 0.000420 5.123710 0.362565 0.350971 17 H -0.000128 0.007316 0.000185 0.362565 0.619182 -0.035935 18 H -0.000042 0.000155 -0.000024 0.350971 -0.035935 0.614386 19 C 0.000000 -0.000226 -0.000011 0.358956 -0.041526 -0.036079 20 H 0.000000 0.000008 0.000000 -0.028584 -0.004845 -0.001411 21 H 0.000000 0.000002 0.000000 -0.032040 0.005018 -0.005193 22 H 0.000000 0.000006 -0.000018 -0.037106 -0.002724 0.005380 23 O 0.000262 -0.000468 0.005810 -0.049075 -0.002425 0.003702 24 H -0.000141 0.000202 0.003600 -0.005320 0.004659 0.000005 25 H 0.000002 -0.000003 -0.000003 -0.010187 0.000036 0.000306 26 H -0.000004 -0.000001 0.000003 -0.000838 -0.000051 0.001913 27 H -0.000002 0.000001 0.000012 0.005731 -0.000192 -0.000105 19 20 21 22 23 24 1 C -0.008002 0.000197 0.001638 -0.001094 -0.061342 0.008682 2 C -0.031335 0.003647 -0.004481 -0.007429 0.234846 -0.023904 3 C 0.004401 -0.000071 -0.000015 0.000517 -0.055168 -0.009041 4 C -0.000115 0.000001 0.000000 -0.000002 -0.004617 0.000069 5 C 0.000001 0.000000 0.000000 0.000000 0.000058 -0.000005 6 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000003 9 H 0.000002 0.000000 0.000000 -0.000003 0.009821 -0.000295 10 H -0.000002 0.000000 0.000000 0.000000 0.000059 -0.000020 11 H -0.000018 -0.000007 -0.000007 -0.000017 0.003591 0.000057 12 C 0.000155 0.000000 -0.000006 -0.000032 -0.004069 0.007580 13 H 0.000000 0.000000 0.000000 0.000000 0.000262 -0.000141 14 H -0.000226 0.000008 0.000002 0.000006 -0.000468 0.000202 15 H -0.000011 0.000000 0.000000 -0.000018 0.005810 0.003600 16 C 0.358956 -0.028584 -0.032040 -0.037106 -0.049075 -0.005320 17 H -0.041526 -0.004845 0.005018 -0.002724 -0.002425 0.004659 18 H -0.036079 -0.001411 -0.005193 0.005380 0.003702 0.000005 19 C 5.085046 0.369606 0.378346 0.373168 -0.007285 0.000059 20 H 0.369606 0.585166 -0.031858 -0.030064 0.000153 -0.000066 21 H 0.378346 -0.031858 0.569502 -0.030534 -0.000067 0.000028 22 H 0.373168 -0.030064 -0.030534 0.558760 0.014078 0.000276 23 O -0.007285 0.000153 -0.000067 0.014078 8.329771 0.224763 24 H 0.000059 -0.000066 0.000028 0.000276 0.224763 0.400434 25 H 0.002974 -0.000071 0.003371 0.001237 0.000560 -0.000165 26 H 0.000005 -0.000021 0.000153 0.000057 0.003503 -0.000321 27 H 0.000068 -0.000001 -0.000101 -0.000068 0.000382 -0.000132 25 26 27 1 C 0.362822 0.360501 0.363391 2 C -0.023708 -0.030373 -0.021779 3 C 0.005105 -0.000334 -0.008054 4 C 0.000371 -0.001634 0.001773 5 C -0.000005 -0.000050 -0.000027 6 H 0.000000 0.000000 0.000010 7 H 0.000000 0.000008 0.000009 8 H 0.000000 -0.000001 -0.000003 9 H -0.000085 0.000184 0.002394 10 H 0.000049 0.001099 0.001000 11 H -0.000183 0.002051 0.000217 12 C -0.000131 0.000029 -0.000053 13 H 0.000002 -0.000004 -0.000002 14 H -0.000003 -0.000001 0.000001 15 H -0.000003 0.000003 0.000012 16 C -0.010187 -0.000838 0.005731 17 H 0.000036 -0.000051 -0.000192 18 H 0.000306 0.001913 -0.000105 19 C 0.002974 0.000005 0.000068 20 H -0.000071 -0.000021 -0.000001 21 H 0.003371 0.000153 -0.000101 22 H 0.001237 0.000057 -0.000068 23 O 0.000560 0.003503 0.000382 24 H -0.000165 -0.000321 -0.000132 25 H 0.561280 -0.029438 -0.028727 26 H -0.029438 0.586566 -0.028782 27 H -0.028727 -0.028782 0.552045 Mulliken charges: 1 1 C -0.465834 2 C 0.312815 3 C -0.062694 4 C -0.260361 5 C -0.452056 6 H 0.142340 7 H 0.138208 8 H 0.145280 9 H 0.145706 10 H 0.135675 11 H 0.112370 12 C -0.492527 13 H 0.156074 14 H 0.144300 15 H 0.140711 16 C -0.280472 17 H 0.123934 18 H 0.131128 19 C -0.448189 20 H 0.138221 21 H 0.146243 22 H 0.155612 23 O -0.646844 24 H 0.388998 25 H 0.154593 26 H 0.135773 27 H 0.160994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014473 2 C 0.312815 3 C 0.049676 4 C 0.021021 5 C -0.026227 12 C -0.051442 16 C -0.025410 19 C -0.008113 23 O -0.257846 Electronic spatial extent (au): = 1594.3852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2039 Y= 1.0619 Z= -0.9114 Tot= 1.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3244 YY= -57.9562 ZZ= -60.8083 XY= -1.0947 XZ= 0.9846 YZ= 2.6749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6281 YY= 1.7401 ZZ= -1.1120 XY= -1.0947 XZ= 0.9846 YZ= 2.6749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9581 YYY= -0.1217 ZZZ= 4.4167 XYY= -2.5028 XXY= 0.1987 XXZ= 2.0110 XZZ= 0.2997 YZZ= 4.8110 YYZ= 4.5937 XYZ= -2.4373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.4201 YYYY= -447.2805 ZZZZ= -227.1615 XXXY= -1.9469 XXXZ= 1.0649 YYYX= -4.2065 YYYZ= -0.0810 ZZZX= -4.9292 ZZZY= 11.9459 XXYY= -315.6507 XXZZ= -289.1723 YYZZ= -108.6562 XXYZ= 0.4943 YYXZ= -2.7592 ZZXY= -4.0289 N-N= 5.116415539769D+02 E-N=-1.929778083692D+03 KE= 3.870933161732D+02 B after Tr= 0.007756 -0.014945 -0.004048 Rot= 0.999999 -0.001118 0.000523 -0.001090 Ang= -0.19 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 H,3,B10,2,A9,1,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,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 C,16,B18,2,A17,1,D16,0 H,19,B19,16,A18,2,D17,0 H,19,B20,16,A19,2,D18,0 H,19,B21,16,A20,2,D19,0 O,2,B22,1,A21,3,D20,0 H,23,B23,2,A22,1,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.53340921 B2=1.57121843 B3=1.54590022 B4=1.53473007 B5=1.09608637 B6=1.09785621 B7=1.09493135 B8=1.09821309 B9=1.09518808 B10=1.10142786 B11=1.54147565 B12=1.09353188 B13=1.09454356 B14=1.09793432 B15=1.55288518 B16=1.09744334 B17=1.0985158 B18=1.53401315 B19=1.09585224 B20=1.09477434 B21=1.09470353 B22=1.44073614 B23=0.97035937 B24=1.09275856 B25=1.09607667 B26=1.09203497 A1=111.96583505 A2=112.57684479 A3=115.06322778 A4=110.37798391 A5=111.34356283 A6=112.51719413 A7=108.5489764 A8=109.1040858 A9=106.38760666 A10=112.02856055 A11=110.8700564 A12=112.89682631 A13=111.02201742 A14=110.04916408 A15=108.82210528 A16=108.52628813 A17=115.41327306 A18=110.37612147 A19=112.35250823 A20=110.70131415 A21=104.39277637 A22=107.52681724 A23=110.4171775 A24=111.03379826 A25=110.84683176 D1=-45.09804052 D2=-179.11501831 D3=-172.88485936 D4=-53.63458604 D5=67.37583789 D6=-55.73901681 D7=59.76642533 D8=72.57687429 D9=-170.08082411 D10=-171.39554344 D11=-51.8845001 D12=69.78113705 D13=123.00788173 D14=-178.46212916 D15=-63.86410034 D16=59.96131642 D17=170.03155822 D18=-70.27734639 D19=50.23376361 D20=-118.99531459 D21=-174.04529415 D22=-175.65261268 D23=-55.32433992 D24=65.63700855 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H18O1\BESSELMAN\23-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H18O (3S,4S)-3,4- dimethyl-3-hexanol\\0,1\C,0.0106012976,-0.1307683732,0.0251797497\C,-0 .0024299783,0.0260744667,1.5504909677\C,1.4485077265,0.0292748636,2.15 33980054\C,2.3405257547,-1.0848118764,1.559325572\C,3.7659383031,-1.14 71606307,2.1247529308\H,4.3665467897,-1.8744395958,1.5664160437\H,4.26 97208139,-0.1748588443,2.0465182459\H,3.7867875532,-1.4490035549,3.177 0508031\H,1.8395689595,-2.0505619914,1.7091287305\H,2.4182545537,-0.94 23936001,0.4762225294\H,1.8966779279,0.997412401,1.8795431085\C,1.4353 662121,-0.0601297573,3.6922226489\H,2.4379415876,0.0957675182,4.100083 6915\H,0.7888135882,0.6909000723,4.1569263162\H,1.1031427495,-1.051833 4915,4.0263050327\C,-0.7518621229,1.3275366151,1.9454594834\H,-0.72528 0096,1.4339277273,3.0374101244\H,-0.1930252717,2.1861450715,1.54893728 5\C,-2.2167061787,1.4056806326,1.4967705694\H,-2.7134318963,2.26382308 7,1.9634044965\H,-2.3143886442,1.5233565424,0.4127311895\H,-2.75834409 11,0.4987948075,1.7841070987\O,-0.7303543051,-1.1241391346,2.022566669 6\H,-0.8487723579,-1.0221728162,2.9802604344\H,-1.003345672,-0.0527113 137,-0.3747451378\H,0.629262692,0.6425383562,-0.4445423508\H,0.3972279 595,-1.1110381556,-0.2614059186\\Version=EM64L-G09RevD.01\State=1-A\HF =-390.9160852\RMSD=5.762e-09\RMSF=2.860e-06\Dipole=0.1967233,0.4083148 ,0.3226836\Quadrupole=-0.9026952,-0.9629325,1.8656277,-1.0124178,-1.42 69907,-0.8765682\PG=C01 [X(C8H18O1)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 46 minutes 9.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:10:26 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-13362/385190/Gau-23820.chk" ------------------------------------- C8H18O (3S,4S)-3,4-dimethyl-3-hexanol ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.012360296,-0.1279110332,0.0247454003 C,0,-0.0006709799,0.0289318067,1.5500566183 C,0,1.450266725,0.0321322037,2.152963656 C,0,2.3422847531,-1.0819545364,1.5588912227 C,0,3.7676973016,-1.1443032907,2.1243185814 H,0,4.3683057881,-1.8715822557,1.5659816944 H,0,4.2714798124,-0.1720015043,2.0460838966 H,0,3.7885465517,-1.4461462149,3.1766164537 H,0,1.8413279579,-2.0477046514,1.7086943811 H,0,2.4200135522,-0.9395362601,0.47578818 H,0,1.8984369264,1.000269741,1.8791087591 C,0,1.4371252105,-0.0572724173,3.6917882995 H,0,2.439700586,0.0986248583,4.0996493422 H,0,0.7905725867,0.6937574123,4.1564919668 H,0,1.1049017479,-1.0489761515,4.0258706834 C,0,-0.7501031245,1.3303939551,1.945025134 H,0,-0.7235210975,1.4367850674,3.036975775 H,0,-0.1912662732,2.1890024115,1.5485029356 C,0,-2.2149471802,1.4085379727,1.49633622 H,0,-2.7116728978,2.266680427,1.9629701472 H,0,-2.3126296457,1.5262138825,0.4122968401 H,0,-2.7565850927,0.5016521476,1.7836727494 O,0,-0.7285953067,-1.1212817945,2.0221323203 H,0,-0.8470133595,-1.0193154762,2.979826085 H,0,-1.0015866736,-0.0498539737,-0.3751794871 H,0,0.6310216905,0.6453956963,-0.4449767001 H,0,0.3989869579,-1.1081808155,-0.261840268 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 calculate D2E/DX2 analytically ! ! R2 R(1,25) 1.0928 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5712 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5529 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.4407 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5459 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1014 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5415 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5347 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0982 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0952 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0985 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.534 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0959 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.0948 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.0947 calculate D2E/DX2 analytically ! ! R26 R(23,24) 0.9704 calculate D2E/DX2 analytically ! ! A1 A(2,1,25) 110.4172 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.0338 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 110.8468 calculate D2E/DX2 analytically ! ! A4 A(25,1,26) 108.4507 calculate D2E/DX2 analytically ! ! A5 A(25,1,27) 107.2526 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 108.7244 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9658 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 110.0492 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 104.3928 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 110.2647 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 110.027 calculate D2E/DX2 analytically ! ! A12 A(16,2,23) 109.9938 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5768 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 106.3876 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 112.0286 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 107.6452 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 110.2886 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 107.6173 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 115.0632 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.549 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.1041 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.7359 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 107.6812 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.3576 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.378 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.3436 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.5172 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.4513 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.23 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.6917 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.8701 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 112.8968 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.022 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 106.5827 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.0197 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.1702 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 108.8221 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 108.5263 calculate D2E/DX2 analytically ! ! A39 A(2,16,19) 115.4133 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 105.7274 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 108.0123 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 109.9004 calculate D2E/DX2 analytically ! ! A43 A(16,19,20) 110.3761 calculate D2E/DX2 analytically ! ! A44 A(16,19,21) 112.3525 calculate D2E/DX2 analytically ! ! A45 A(16,19,22) 110.7013 calculate D2E/DX2 analytically ! ! A46 A(20,19,21) 107.2791 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 108.2213 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 107.7464 calculate D2E/DX2 analytically ! ! A49 A(2,23,24) 107.5268 calculate D2E/DX2 analytically ! ! D1 D(25,1,2,3) -175.6526 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,16) -52.6447 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,23) 65.3521 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -55.3243 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,16) 67.6835 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,23) -174.3197 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) 65.637 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,16) -171.3551 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,23) -53.3583 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -45.098 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 72.5769 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -170.0808 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) -167.9839 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,11) -50.3089 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) 67.0334 calculate D2E/DX2 analytically ! ! D16 D(23,2,3,4) 70.515 calculate D2E/DX2 analytically ! ! D17 D(23,2,3,11) -171.8101 calculate D2E/DX2 analytically ! ! D18 D(23,2,3,12) -54.4678 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) -178.4621 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,18) -63.8641 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 59.9613 calculate D2E/DX2 analytically ! ! D22 D(3,2,16,17) -54.4618 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,18) 60.1362 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) -176.0384 calculate D2E/DX2 analytically ! ! D25 D(23,2,16,17) 67.059 calculate D2E/DX2 analytically ! ! D26 D(23,2,16,18) -178.3429 calculate D2E/DX2 analytically ! ! D27 D(23,2,16,19) -54.5175 calculate D2E/DX2 analytically ! ! D28 D(1,2,23,24) -174.0453 calculate D2E/DX2 analytically ! ! D29 D(3,2,23,24) 65.652 calculate D2E/DX2 analytically ! ! D30 D(16,2,23,24) -56.0106 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -179.115 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,9) -55.739 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,10) 59.7664 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,5) 63.9557 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,9) -172.6683 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,10) -57.1629 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,5) -53.1865 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,9) 70.1895 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,10) -174.3051 calculate D2E/DX2 analytically ! ! D40 D(2,3,12,13) -171.3955 calculate D2E/DX2 analytically ! ! D41 D(2,3,12,14) -51.8845 calculate D2E/DX2 analytically ! ! D42 D(2,3,12,15) 69.7811 calculate D2E/DX2 analytically ! ! D43 D(4,3,12,13) 62.3673 calculate D2E/DX2 analytically ! ! D44 D(4,3,12,14) -178.1216 calculate D2E/DX2 analytically ! ! D45 D(4,3,12,15) -56.456 calculate D2E/DX2 analytically ! ! D46 D(11,3,12,13) -54.7921 calculate D2E/DX2 analytically ! ! D47 D(11,3,12,14) 64.7189 calculate D2E/DX2 analytically ! ! D48 D(11,3,12,15) -173.6154 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -172.8849 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) -53.6346 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,8) 67.3758 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,6) 64.3721 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,7) -176.3776 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,8) -55.3672 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,6) -50.9944 calculate D2E/DX2 analytically ! ! D56 D(10,4,5,7) 68.2559 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,8) -170.7337 calculate D2E/DX2 analytically ! ! D58 D(2,16,19,20) 170.0316 calculate D2E/DX2 analytically ! ! D59 D(2,16,19,21) -70.2773 calculate D2E/DX2 analytically ! ! D60 D(2,16,19,22) 50.2338 calculate D2E/DX2 analytically ! ! D61 D(17,16,19,20) 48.02 calculate D2E/DX2 analytically ! ! D62 D(17,16,19,21) 167.7111 calculate D2E/DX2 analytically ! ! D63 D(17,16,19,22) -71.7778 calculate D2E/DX2 analytically ! ! D64 D(18,16,19,20) -66.8676 calculate D2E/DX2 analytically ! ! D65 D(18,16,19,21) 52.8235 calculate D2E/DX2 analytically ! ! D66 D(18,16,19,22) 173.3346 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 0.012360 -0.127911 0.024745 2 6 0 -0.000671 0.028932 1.550057 3 6 0 1.450267 0.032132 2.152964 4 6 0 2.342285 -1.081955 1.558891 5 6 0 3.767697 -1.144303 2.124319 6 1 0 4.368306 -1.871582 1.565982 7 1 0 4.271480 -0.172002 2.046084 8 1 0 3.788547 -1.446146 3.176616 9 1 0 1.841328 -2.047705 1.708694 10 1 0 2.420014 -0.939536 0.475788 11 1 0 1.898437 1.000270 1.879109 12 6 0 1.437125 -0.057272 3.691788 13 1 0 2.439701 0.098625 4.099649 14 1 0 0.790573 0.693757 4.156492 15 1 0 1.104902 -1.048976 4.025871 16 6 0 -0.750103 1.330394 1.945025 17 1 0 -0.723521 1.436785 3.036976 18 1 0 -0.191266 2.189002 1.548503 19 6 0 -2.214947 1.408538 1.496336 20 1 0 -2.711673 2.266680 1.962970 21 1 0 -2.312630 1.526214 0.412297 22 1 0 -2.756585 0.501652 1.783673 23 8 0 -0.728595 -1.121282 2.022132 24 1 0 -0.847013 -1.019315 2.979826 25 1 0 -1.001587 -0.049854 -0.375179 26 1 0 0.631022 0.645396 -0.444977 27 1 0 0.398987 -1.108181 -0.261840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533409 0.000000 3 C 2.573422 1.571218 0.000000 4 C 2.948279 2.592988 1.545900 0.000000 5 C 4.420839 3.988340 2.599097 1.534730 0.000000 6 H 4.938629 4.764469 3.533218 2.174471 1.096086 7 H 4.714642 4.305542 2.830607 2.187959 1.097856 8 H 5.092310 4.379466 2.949699 2.200305 1.094931 9 H 3.141085 2.780386 2.162412 1.098213 2.167897 10 H 2.580498 2.819875 2.167364 1.095188 2.139120 11 H 2.875542 2.158329 1.101428 2.152951 2.855426 12 C 3.934736 2.581028 1.541476 2.533483 3.011671 13 H 4.748488 3.529971 2.184716 2.803339 2.685215 14 H 4.283933 2.803848 2.210672 3.508346 4.046167 15 H 4.248648 2.917847 2.189944 2.760107 3.273449 16 C 2.528928 1.552885 2.563269 3.940988 5.154299 17 H 3.473230 2.171518 2.734937 4.234141 5.259848 18 H 2.780537 2.168464 2.777065 4.137408 5.207291 19 C 3.080122 2.609448 3.969817 5.193730 6.534783 20 H 4.112316 3.539428 4.727689 6.076111 7.324144 21 H 2.879567 2.980185 4.406993 5.457605 6.858065 22 H 3.340245 2.805905 4.249050 5.343857 6.737319 23 O 2.350607 1.440736 2.468789 3.105872 4.497513 24 H 3.204002 1.964525 2.658334 3.492077 4.695005 25 H 1.092759 2.171307 3.522757 3.998417 5.494668 26 H 1.096077 2.181564 2.792230 3.150817 4.432046 27 H 1.092035 2.176171 2.869979 2.663110 4.128349 6 7 8 9 10 6 H 0.000000 7 H 1.768742 0.000000 8 H 1.763877 1.770529 0.000000 9 H 2.537125 3.088322 2.511639 0.000000 10 H 2.419313 2.546147 3.069855 1.755839 0.000000 11 H 3.800768 2.652062 3.352759 3.053269 2.450347 12 C 4.050012 3.279493 2.779128 2.838637 3.476653 13 H 3.744423 2.765101 2.248931 3.268248 3.769686 14 H 5.108022 4.161740 3.811455 3.822488 4.343997 15 H 4.168638 3.836125 2.842697 2.628514 3.787424 16 C 6.049333 5.242490 5.461257 4.264143 4.166639 17 H 6.247865 5.340421 5.356262 4.525975 4.699829 18 H 6.105600 5.073266 5.630628 4.701786 4.213936 19 C 7.355492 6.698811 6.856712 5.333299 5.295076 20 H 8.210293 7.397195 7.583592 6.277610 6.231031 21 H 7.583595 6.993118 7.328079 5.631066 5.336841 22 H 7.512902 7.065151 6.969430 5.257913 5.530349 23 O 5.171985 5.089446 4.673643 2.749729 3.512542 24 H 5.470363 5.271507 4.659327 3.146512 4.117042 25 H 5.993542 5.803677 6.124562 4.051679 3.636348 26 H 4.934210 4.486252 5.240272 3.654577 2.561310 27 H 4.436125 4.604253 4.840074 2.616498 2.158028 11 12 13 14 15 11 H 0.000000 12 C 2.148723 0.000000 13 H 2.456976 1.093532 0.000000 14 H 2.551037 1.094544 1.754149 0.000000 15 H 3.072083 1.097934 1.761851 1.775665 0.000000 16 C 2.669849 3.124223 4.041597 2.769399 3.665019 17 H 2.899287 2.707283 3.595263 2.024324 3.240378 18 H 2.426777 3.505864 4.219006 3.162495 4.278073 19 C 4.151280 4.506245 5.491708 4.076823 4.843482 20 H 4.781625 5.059851 5.983520 4.421691 5.460346 21 H 4.490127 5.227155 6.182170 4.933746 5.600807 22 H 4.682623 4.641175 5.703294 4.271944 4.726836 23 O 3.379754 2.934316 3.980245 3.187119 2.716967 24 H 3.581592 2.578702 3.647778 2.645912 2.214737 25 H 3.820303 4.742109 5.646999 4.929588 4.980440 26 H 2.670889 4.272747 4.921778 4.604488 4.804574 27 H 3.358210 4.220583 4.964220 4.787691 4.345835 16 17 18 19 20 16 C 0.000000 17 H 1.097443 0.000000 18 H 1.098516 1.750622 0.000000 19 C 1.534013 2.144463 2.169592 0.000000 20 H 2.173640 2.407273 2.555439 1.095852 0.000000 21 H 2.197519 3.069561 2.496084 1.094774 1.764118 22 H 2.176883 2.564876 3.079499 1.094704 1.774680 23 O 2.452982 2.752025 3.386891 2.980888 3.926116 24 H 2.569307 2.459867 3.573793 3.156970 3.912636 25 H 2.711398 3.732321 3.060989 2.664906 3.709133 26 H 2.844088 3.819041 2.651950 3.528544 4.427232 27 H 3.483864 4.314981 3.807513 4.032085 5.100556 21 22 23 24 25 21 H 0.000000 22 H 1.768473 0.000000 23 O 3.479938 2.608356 0.000000 24 H 3.901276 2.718564 0.970359 0.000000 25 H 2.196120 2.836339 2.639997 3.495685 0.000000 26 H 3.189960 4.057514 3.325107 4.084743 1.775853 27 H 3.840229 4.090638 2.547184 3.474020 1.759121 26 27 26 H 0.000000 27 H 1.778317 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 -0.811739 -1.730564 -0.179640 2 6 0 -0.632488 -0.227812 0.067242 3 6 0 0.790183 0.274301 -0.371640 4 6 0 1.923080 -0.665454 0.100811 5 6 0 3.340746 -0.217046 -0.279389 6 1 0 4.069107 -0.994242 -0.020811 7 1 0 3.425517 -0.032214 -1.358249 8 1 0 3.644559 0.697825 0.239823 9 1 0 1.850160 -0.780190 1.190577 10 1 0 1.763706 -1.661569 -0.325559 11 1 0 0.793698 0.274024 -1.473062 12 6 0 1.063364 1.717694 0.095411 13 1 0 1.987672 2.101406 -0.345307 14 1 0 0.268860 2.414832 -0.188821 15 1 0 1.184391 1.762607 1.185730 16 6 0 -1.737611 0.569560 -0.677308 17 1 0 -1.574292 1.641791 -0.509890 18 1 0 -1.612255 0.414370 -1.757557 19 6 0 -3.178074 0.239246 -0.266024 20 1 0 -3.875360 0.961981 -0.704588 21 1 0 -3.488586 -0.756034 -0.599986 22 1 0 -3.287590 0.275158 0.822596 23 8 0 -0.791180 -0.077409 1.491291 24 1 0 -0.780618 0.872793 1.687761 25 1 0 -1.832370 -2.037461 0.061708 26 1 0 -0.611917 -1.983728 -1.227191 27 1 0 -0.140006 -2.311623 0.455721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7696832 0.9294827 0.8387266 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 511.6415539769 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= 2.63D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385190/Gau-23820.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) = -390.916085219 A.U. after 1 cycles NFock= 1 Conv=0.17D-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= 5.31D+01 1.35D+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= 2.54D+00 1.60D-01. 81 vectors produced by pass 2 Test12= 5.90D-15 1.19D-09 XBig12= 1.30D-02 1.19D-02. 81 vectors produced by pass 3 Test12= 5.90D-15 1.19D-09 XBig12= 1.83D-05 4.39D-04. 81 vectors produced by pass 4 Test12= 5.90D-15 1.19D-09 XBig12= 1.28D-08 1.42D-05. 26 vectors produced by pass 5 Test12= 5.90D-15 1.19D-09 XBig12= 7.04D-12 2.92D-07. 3 vectors produced by pass 6 Test12= 5.90D-15 1.19D-09 XBig12= 4.24D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 434 with 84 vectors. Isotropic polarizability for W= 0.000000 88.58 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 -- -19.13553 -10.23494 -10.18458 -10.17828 -10.17508 Alpha occ. eigenvalues -- -10.17283 -10.17050 -10.16920 -10.16547 -1.00877 Alpha occ. eigenvalues -- -0.80658 -0.76797 -0.71947 -0.71548 -0.64332 Alpha occ. eigenvalues -- -0.63067 -0.57278 -0.54915 -0.47789 -0.46614 Alpha occ. eigenvalues -- -0.45661 -0.44822 -0.42102 -0.41196 -0.38888 Alpha occ. eigenvalues -- -0.38309 -0.37751 -0.37051 -0.36213 -0.35607 Alpha occ. eigenvalues -- -0.35568 -0.33545 -0.32906 -0.31831 -0.31603 Alpha occ. eigenvalues -- -0.29497 -0.25570 Alpha virt. eigenvalues -- 0.06709 0.10393 0.10782 0.11756 0.12739 Alpha virt. eigenvalues -- 0.14306 0.15642 0.15973 0.16388 0.17236 Alpha virt. eigenvalues -- 0.17392 0.18056 0.18177 0.18705 0.19736 Alpha virt. eigenvalues -- 0.20828 0.21560 0.22705 0.23053 0.23924 Alpha virt. eigenvalues -- 0.25941 0.26990 0.27872 0.28589 0.29684 Alpha virt. eigenvalues -- 0.30845 0.49605 0.51037 0.52716 0.53179 Alpha virt. eigenvalues -- 0.54767 0.55501 0.58533 0.59280 0.60711 Alpha virt. eigenvalues -- 0.61804 0.62792 0.65341 0.66536 0.67906 Alpha virt. eigenvalues -- 0.69071 0.71635 0.76565 0.77548 0.81762 Alpha virt. eigenvalues -- 0.82510 0.82802 0.84958 0.86930 0.87293 Alpha virt. eigenvalues -- 0.88106 0.89420 0.89909 0.90204 0.90965 Alpha virt. eigenvalues -- 0.91891 0.92077 0.93078 0.94224 0.95465 Alpha virt. eigenvalues -- 0.96268 0.97565 0.98431 1.00527 1.01474 Alpha virt. eigenvalues -- 1.03121 1.04730 1.06688 1.11019 1.11452 Alpha virt. eigenvalues -- 1.13909 1.20233 1.27517 1.32358 1.35949 Alpha virt. eigenvalues -- 1.38176 1.44442 1.46730 1.51404 1.54867 Alpha virt. eigenvalues -- 1.60304 1.63865 1.64192 1.70638 1.74194 Alpha virt. eigenvalues -- 1.75561 1.79546 1.81317 1.86064 1.87321 Alpha virt. eigenvalues -- 1.90759 1.91675 1.93491 1.96749 1.96864 Alpha virt. eigenvalues -- 1.98047 1.99446 2.04298 2.06991 2.07896 Alpha virt. eigenvalues -- 2.10652 2.14350 2.15576 2.18198 2.25062 Alpha virt. eigenvalues -- 2.28126 2.28716 2.29843 2.30630 2.33144 Alpha virt. eigenvalues -- 2.35414 2.36390 2.38339 2.40327 2.45921 Alpha virt. eigenvalues -- 2.46863 2.50600 2.55004 2.63247 2.66379 Alpha virt. eigenvalues -- 2.67426 2.78188 2.82565 2.84818 2.98983 Alpha virt. eigenvalues -- 3.82679 4.13145 4.20047 4.27188 4.30532 Alpha virt. eigenvalues -- 4.40697 4.44548 4.55662 4.70612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177206 0.386836 -0.059190 -0.008719 0.000332 0.000000 2 C 0.386836 4.645140 0.362133 -0.030055 0.003511 -0.000073 3 C -0.059190 0.362133 5.011358 0.382441 -0.037932 0.003887 4 C -0.008719 -0.030055 0.382441 5.010003 0.363324 -0.028361 5 C 0.000332 0.003511 -0.037932 0.363324 5.085175 0.373010 6 H 0.000000 -0.000073 0.003887 -0.028361 0.373010 0.577717 7 H -0.000018 0.000042 -0.003772 -0.035991 0.374395 -0.031526 8 H 0.000001 -0.000087 -0.005870 -0.030855 0.376755 -0.031485 9 H -0.002467 -0.005966 -0.038455 0.370122 -0.038956 -0.001532 10 H 0.004032 -0.008116 -0.033942 0.373981 -0.040209 -0.004104 11 H -0.001422 -0.035540 0.350008 -0.045746 -0.004032 -0.000055 12 C 0.004718 -0.030500 0.356187 -0.053266 -0.005464 0.000237 13 H -0.000097 0.003834 -0.025270 -0.006181 0.002899 -0.000029 14 H 0.000027 -0.004147 -0.031997 0.005169 0.000169 -0.000002 15 H 0.000043 -0.006831 -0.035960 -0.005557 -0.000794 -0.000038 16 C -0.064441 0.373352 -0.059421 0.004248 -0.000096 0.000001 17 H 0.006275 -0.033722 -0.008472 0.000035 -0.000002 0.000000 18 H -0.004074 -0.028108 -0.000380 -0.000077 -0.000002 0.000000 19 C -0.008002 -0.031335 0.004401 -0.000115 0.000001 0.000000 20 H 0.000197 0.003647 -0.000071 0.000001 0.000000 0.000000 21 H 0.001638 -0.004481 -0.000015 0.000000 0.000000 0.000000 22 H -0.001094 -0.007429 0.000517 -0.000002 0.000000 0.000000 23 O -0.061342 0.234846 -0.055168 -0.004617 0.000058 0.000001 24 H 0.008682 -0.023904 -0.009041 0.000069 -0.000005 0.000000 25 H 0.362822 -0.023708 0.005105 0.000371 -0.000005 0.000000 26 H 0.360501 -0.030373 -0.000334 -0.001634 -0.000050 0.000000 27 H 0.363391 -0.021779 -0.008054 0.001773 -0.000027 0.000010 7 8 9 10 11 12 1 C -0.000018 0.000001 -0.002467 0.004032 -0.001422 0.004718 2 C 0.000042 -0.000087 -0.005966 -0.008116 -0.035540 -0.030500 3 C -0.003772 -0.005870 -0.038455 -0.033942 0.350008 0.356187 4 C -0.035991 -0.030855 0.370122 0.373981 -0.045746 -0.053266 5 C 0.374395 0.376755 -0.038956 -0.040209 -0.004032 -0.005464 6 H -0.031526 -0.031485 -0.001532 -0.004104 -0.000055 0.000237 7 H 0.585943 -0.033712 0.005037 -0.003500 0.005057 -0.001337 8 H -0.033712 0.575221 -0.004870 0.005050 -0.000174 0.002719 9 H 0.005037 -0.004870 0.590943 -0.037037 0.006582 -0.007212 10 H -0.003500 0.005050 -0.037037 0.605313 -0.004793 0.005612 11 H 0.005057 -0.000174 0.006582 -0.004793 0.656582 -0.045848 12 C -0.001337 0.002719 -0.007212 0.005612 -0.045848 5.173196 13 H 0.001034 0.001375 0.000027 -0.000028 -0.003636 0.370312 14 H -0.000051 -0.000061 -0.000051 -0.000165 -0.002529 0.365732 15 H 0.000176 0.000719 0.005766 0.000008 0.006277 0.364504 16 C -0.000003 -0.000001 0.000370 0.000061 -0.002381 -0.011289 17 H 0.000000 0.000000 -0.000006 0.000000 0.000255 0.000566 18 H 0.000000 0.000000 -0.000018 -0.000026 0.003340 0.000189 19 C 0.000000 0.000000 0.000002 -0.000002 -0.000018 0.000155 20 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000006 22 H 0.000000 0.000000 -0.000003 0.000000 -0.000017 -0.000032 23 O -0.000001 0.000001 0.009821 0.000059 0.003591 -0.004069 24 H 0.000001 -0.000003 -0.000295 -0.000020 0.000057 0.007580 25 H 0.000000 0.000000 -0.000085 0.000049 -0.000183 -0.000131 26 H 0.000008 -0.000001 0.000184 0.001099 0.002051 0.000029 27 H 0.000009 -0.000003 0.002394 0.001000 0.000217 -0.000053 13 14 15 16 17 18 1 C -0.000097 0.000027 0.000043 -0.064441 0.006275 -0.004074 2 C 0.003834 -0.004147 -0.006831 0.373352 -0.033722 -0.028108 3 C -0.025270 -0.031997 -0.035960 -0.059421 -0.008472 -0.000380 4 C -0.006181 0.005169 -0.005557 0.004248 0.000035 -0.000077 5 C 0.002899 0.000169 -0.000794 -0.000096 -0.000002 -0.000002 6 H -0.000029 -0.000002 -0.000038 0.000001 0.000000 0.000000 7 H 0.001034 -0.000051 0.000176 -0.000003 0.000000 0.000000 8 H 0.001375 -0.000061 0.000719 -0.000001 0.000000 0.000000 9 H 0.000027 -0.000051 0.005766 0.000370 -0.000006 -0.000018 10 H -0.000028 -0.000165 0.000008 0.000061 0.000000 -0.000026 11 H -0.003636 -0.002529 0.006277 -0.002381 0.000255 0.003340 12 C 0.370312 0.365732 0.364504 -0.011289 0.000566 0.000189 13 H 0.558013 -0.028885 -0.029572 0.000183 -0.000128 -0.000042 14 H -0.028885 0.578279 -0.033461 0.000685 0.007316 0.000155 15 H -0.029572 -0.033461 0.584033 0.000420 0.000185 -0.000024 16 C 0.000183 0.000685 0.000420 5.123710 0.362565 0.350971 17 H -0.000128 0.007316 0.000185 0.362565 0.619182 -0.035935 18 H -0.000042 0.000155 -0.000024 0.350971 -0.035935 0.614386 19 C 0.000000 -0.000226 -0.000011 0.358956 -0.041526 -0.036079 20 H 0.000000 0.000008 0.000000 -0.028584 -0.004845 -0.001411 21 H 0.000000 0.000002 0.000000 -0.032040 0.005018 -0.005193 22 H 0.000000 0.000006 -0.000018 -0.037106 -0.002724 0.005380 23 O 0.000262 -0.000468 0.005810 -0.049075 -0.002425 0.003702 24 H -0.000141 0.000202 0.003600 -0.005320 0.004659 0.000005 25 H 0.000002 -0.000003 -0.000003 -0.010187 0.000036 0.000306 26 H -0.000004 -0.000001 0.000003 -0.000838 -0.000051 0.001913 27 H -0.000002 0.000001 0.000012 0.005731 -0.000192 -0.000105 19 20 21 22 23 24 1 C -0.008002 0.000197 0.001638 -0.001094 -0.061342 0.008682 2 C -0.031335 0.003647 -0.004481 -0.007429 0.234846 -0.023904 3 C 0.004401 -0.000071 -0.000015 0.000517 -0.055168 -0.009041 4 C -0.000115 0.000001 0.000000 -0.000002 -0.004617 0.000069 5 C 0.000001 0.000000 0.000000 0.000000 0.000058 -0.000005 6 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000003 9 H 0.000002 0.000000 0.000000 -0.000003 0.009821 -0.000295 10 H -0.000002 0.000000 0.000000 0.000000 0.000059 -0.000020 11 H -0.000018 -0.000007 -0.000007 -0.000017 0.003591 0.000057 12 C 0.000155 0.000000 -0.000006 -0.000032 -0.004069 0.007580 13 H 0.000000 0.000000 0.000000 0.000000 0.000262 -0.000141 14 H -0.000226 0.000008 0.000002 0.000006 -0.000468 0.000202 15 H -0.000011 0.000000 0.000000 -0.000018 0.005810 0.003600 16 C 0.358956 -0.028584 -0.032040 -0.037106 -0.049075 -0.005320 17 H -0.041526 -0.004845 0.005018 -0.002724 -0.002425 0.004659 18 H -0.036079 -0.001411 -0.005193 0.005380 0.003702 0.000005 19 C 5.085046 0.369606 0.378346 0.373168 -0.007285 0.000059 20 H 0.369606 0.585166 -0.031858 -0.030064 0.000153 -0.000066 21 H 0.378346 -0.031858 0.569502 -0.030534 -0.000067 0.000028 22 H 0.373168 -0.030064 -0.030534 0.558760 0.014078 0.000276 23 O -0.007285 0.000153 -0.000067 0.014078 8.329771 0.224763 24 H 0.000059 -0.000066 0.000028 0.000276 0.224763 0.400434 25 H 0.002974 -0.000071 0.003371 0.001237 0.000560 -0.000165 26 H 0.000005 -0.000021 0.000153 0.000057 0.003503 -0.000321 27 H 0.000068 -0.000001 -0.000101 -0.000068 0.000382 -0.000132 25 26 27 1 C 0.362822 0.360501 0.363391 2 C -0.023708 -0.030373 -0.021779 3 C 0.005105 -0.000334 -0.008054 4 C 0.000371 -0.001634 0.001773 5 C -0.000005 -0.000050 -0.000027 6 H 0.000000 0.000000 0.000010 7 H 0.000000 0.000008 0.000009 8 H 0.000000 -0.000001 -0.000003 9 H -0.000085 0.000184 0.002394 10 H 0.000049 0.001099 0.001000 11 H -0.000183 0.002051 0.000217 12 C -0.000131 0.000029 -0.000053 13 H 0.000002 -0.000004 -0.000002 14 H -0.000003 -0.000001 0.000001 15 H -0.000003 0.000003 0.000012 16 C -0.010187 -0.000838 0.005731 17 H 0.000036 -0.000051 -0.000192 18 H 0.000306 0.001913 -0.000105 19 C 0.002974 0.000005 0.000068 20 H -0.000071 -0.000021 -0.000001 21 H 0.003371 0.000153 -0.000101 22 H 0.001237 0.000057 -0.000068 23 O 0.000560 0.003503 0.000382 24 H -0.000165 -0.000321 -0.000132 25 H 0.561280 -0.029438 -0.028727 26 H -0.029438 0.586566 -0.028781 27 H -0.028727 -0.028781 0.552045 Mulliken charges: 1 1 C -0.465834 2 C 0.312814 3 C -0.062694 4 C -0.260360 5 C -0.452056 6 H 0.142340 7 H 0.138208 8 H 0.145280 9 H 0.145706 10 H 0.135675 11 H 0.112370 12 C -0.492527 13 H 0.156074 14 H 0.144300 15 H 0.140711 16 C -0.280472 17 H 0.123934 18 H 0.131128 19 C -0.448189 20 H 0.138221 21 H 0.146243 22 H 0.155612 23 O -0.646844 24 H 0.388998 25 H 0.154593 26 H 0.135773 27 H 0.160994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014473 2 C 0.312814 3 C 0.049676 4 C 0.021021 5 C -0.026227 12 C -0.051442 16 C -0.025410 19 C -0.008113 23 O -0.257846 APT charges: 1 1 C 0.004917 2 C 0.473158 3 C 0.060674 4 C 0.090751 5 C 0.089610 6 H -0.041356 7 H -0.032192 8 H -0.027316 9 H -0.026956 10 H -0.045210 11 H -0.067300 12 C 0.018722 13 H -0.013879 14 H -0.019314 15 H -0.016810 16 C 0.047674 17 H -0.051660 18 H -0.043125 19 C 0.063441 20 H -0.040042 21 H -0.023074 22 H 0.003356 23 O -0.606646 24 H 0.231194 25 H -0.012234 26 H -0.012471 27 H -0.003911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023699 2 C 0.473158 3 C -0.006626 4 C 0.018585 5 C -0.011254 12 C -0.031282 16 C -0.047111 19 C 0.003681 23 O -0.375453 Electronic spatial extent (au): = 1594.3852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2039 Y= 1.0619 Z= -0.9114 Tot= 1.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3244 YY= -57.9562 ZZ= -60.8083 XY= -1.0947 XZ= 0.9846 YZ= 2.6749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6281 YY= 1.7401 ZZ= -1.1120 XY= -1.0947 XZ= 0.9846 YZ= 2.6749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9581 YYY= -0.1217 ZZZ= 4.4167 XYY= -2.5028 XXY= 0.1987 XXZ= 2.0110 XZZ= 0.2997 YZZ= 4.8110 YYZ= 4.5937 XYZ= -2.4373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.4201 YYYY= -447.2805 ZZZZ= -227.1615 XXXY= -1.9469 XXXZ= 1.0649 YYYX= -4.2065 YYYZ= -0.0810 ZZZX= -4.9292 ZZZY= 11.9459 XXYY= -315.6507 XXZZ= -289.1723 YYZZ= -108.6562 XXYZ= 0.4943 YYXZ= -2.7592 ZZXY= -4.0289 N-N= 5.116415539769D+02 E-N=-1.929778084009D+03 KE= 3.870933159606D+02 Exact polarizability: 102.120 -0.526 85.790 0.807 0.993 77.820 Approx polarizability: 119.065 -0.243 119.504 0.053 1.300 120.430 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 --- -25.3625 -12.8440 -0.0009 0.0005 0.0008 7.4805 Low frequencies --- 30.5763 77.1552 103.8473 Diagonal vibrational polarizability: 39.0009811 3.5123283 6.9734309 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 -- 30.2347 77.1465 103.8144 Red. masses -- 2.2919 2.1458 1.8931 Frc consts -- 0.0012 0.0075 0.0120 IR Inten -- 0.2607 0.0098 0.0629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.10 0.02 -0.04 -0.06 0.03 -0.02 -0.06 2 6 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.02 0.00 3 6 0.00 -0.02 -0.04 0.00 -0.01 -0.05 0.01 0.01 0.06 4 6 -0.01 0.03 0.09 -0.01 -0.01 -0.01 0.03 0.07 0.15 5 6 0.01 -0.01 0.11 0.01 0.06 0.14 -0.01 -0.05 -0.13 6 1 -0.01 0.00 0.20 0.01 0.07 0.17 0.01 -0.01 -0.04 7 1 0.05 -0.10 0.10 0.11 0.12 0.16 -0.14 -0.32 -0.19 8 1 0.00 0.02 0.06 -0.07 0.04 0.23 0.09 0.07 -0.40 9 1 -0.06 0.12 0.10 -0.10 -0.07 -0.03 0.15 0.31 0.18 10 1 0.01 -0.01 0.17 0.05 0.01 -0.08 -0.04 -0.02 0.39 11 1 0.02 -0.14 -0.04 0.01 -0.02 -0.05 0.06 -0.05 0.06 12 6 -0.01 0.03 -0.20 -0.02 -0.01 -0.05 -0.05 0.03 0.01 13 1 0.07 -0.07 -0.12 -0.03 0.00 -0.06 0.01 0.01 0.11 14 1 0.06 0.02 -0.42 -0.03 -0.02 -0.03 -0.01 0.02 -0.13 15 1 -0.16 0.19 -0.19 -0.01 -0.01 -0.05 -0.19 0.10 0.02 16 6 -0.02 0.09 0.11 -0.02 -0.06 -0.06 0.02 -0.02 -0.03 17 1 -0.06 0.06 0.31 0.08 -0.05 -0.28 0.07 -0.02 -0.10 18 1 0.00 0.29 0.08 -0.16 -0.27 -0.04 -0.01 -0.10 -0.02 19 6 -0.01 -0.04 0.03 0.00 0.13 0.18 0.02 0.08 0.03 20 1 -0.03 0.04 0.19 0.00 0.05 0.05 0.04 0.04 -0.06 21 1 0.01 0.03 -0.19 -0.09 0.06 0.50 -0.02 0.04 0.16 22 1 -0.01 -0.28 0.04 0.11 0.44 0.18 0.02 0.21 0.02 23 8 0.07 -0.08 0.01 0.01 -0.04 -0.05 -0.05 -0.07 0.00 24 1 0.09 -0.09 0.07 0.01 -0.04 -0.05 -0.07 -0.07 0.03 25 1 -0.03 0.02 -0.08 0.01 -0.05 -0.11 0.00 -0.03 -0.21 26 1 -0.09 0.09 -0.13 0.07 -0.03 -0.05 0.18 0.01 -0.04 27 1 -0.02 -0.03 -0.17 0.00 -0.03 -0.04 -0.05 -0.03 0.02 4 5 6 A A A Frequencies -- 176.4538 197.6023 220.6672 Red. masses -- 2.4904 1.0732 1.2056 Frc consts -- 0.0457 0.0247 0.0346 IR Inten -- 0.7004 1.2230 0.1712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.06 -0.04 0.00 -0.02 -0.02 -0.02 0.02 2 6 -0.01 -0.07 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.02 3 6 -0.01 -0.09 0.03 0.00 -0.02 -0.01 0.01 -0.03 0.00 4 6 0.06 -0.01 0.01 0.01 0.01 0.03 0.02 -0.01 0.02 5 6 0.00 0.18 -0.04 -0.01 0.03 0.01 0.00 0.05 -0.01 6 1 0.10 0.20 -0.26 0.04 0.16 0.27 0.03 0.05 -0.11 7 1 -0.13 0.39 -0.02 0.05 -0.26 -0.04 -0.06 0.13 0.00 8 1 -0.04 0.11 0.10 -0.12 0.19 -0.22 0.00 0.02 0.04 9 1 0.11 -0.03 0.01 0.00 0.09 0.04 0.04 0.02 0.03 10 1 0.14 -0.02 0.00 0.03 -0.02 0.10 0.04 -0.02 0.04 11 1 -0.04 -0.14 0.03 0.00 -0.03 -0.01 0.03 -0.04 0.00 12 6 -0.02 -0.06 -0.07 0.02 -0.02 0.01 -0.01 -0.03 0.01 13 1 -0.02 -0.09 -0.08 -0.21 0.12 -0.36 0.00 -0.03 0.03 14 1 -0.01 -0.07 -0.12 -0.17 -0.08 0.42 0.00 -0.03 -0.01 15 1 -0.03 0.02 -0.07 0.49 -0.12 -0.04 -0.04 -0.03 0.01 16 6 0.07 0.02 0.03 0.00 0.00 -0.01 0.02 -0.01 -0.04 17 1 0.13 0.00 0.07 -0.01 0.00 0.00 0.06 -0.02 -0.06 18 1 0.14 0.04 0.03 0.00 0.01 -0.01 -0.02 -0.04 -0.04 19 6 0.01 0.15 -0.11 0.00 0.00 0.00 0.03 0.03 0.05 20 1 0.11 0.15 -0.28 0.00 0.04 0.04 0.06 0.33 0.51 21 1 -0.02 0.13 -0.05 -0.02 0.03 -0.05 -0.18 0.23 -0.35 22 1 -0.13 0.27 -0.13 0.01 -0.05 0.00 0.24 -0.45 0.08 23 8 -0.01 -0.09 0.06 0.01 -0.01 -0.01 -0.04 0.03 -0.03 24 1 0.09 -0.10 0.10 0.13 -0.01 0.00 -0.07 0.04 -0.07 25 1 -0.05 -0.02 0.23 -0.02 0.01 0.04 -0.06 0.01 -0.10 26 1 -0.27 -0.04 0.02 -0.11 0.02 -0.04 0.11 -0.08 0.06 27 1 0.01 -0.09 -0.07 0.00 -0.02 -0.08 -0.11 -0.01 0.13 7 8 9 A A A Frequencies -- 238.9408 254.0134 295.7315 Red. masses -- 1.3098 1.5897 2.2260 Frc consts -- 0.0441 0.0604 0.1147 IR Inten -- 0.0465 4.1968 0.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.05 -0.04 0.07 0.00 0.02 -0.02 2 6 -0.01 0.01 0.03 0.01 -0.03 0.02 -0.03 0.02 0.01 3 6 -0.02 0.00 0.02 -0.03 0.02 -0.04 0.03 -0.06 0.01 4 6 -0.03 -0.02 0.01 -0.02 0.00 -0.10 0.10 -0.06 -0.06 5 6 -0.04 0.01 0.00 0.01 -0.02 0.02 0.09 0.07 -0.02 6 1 -0.04 -0.05 -0.20 0.01 0.11 0.41 0.17 0.26 0.30 7 1 -0.11 0.21 0.03 0.22 -0.35 -0.02 0.20 -0.22 -0.06 8 1 0.01 -0.09 0.15 -0.14 0.16 -0.20 -0.12 0.26 -0.23 9 1 -0.02 -0.04 0.01 -0.07 -0.07 -0.11 0.12 -0.13 -0.06 10 1 -0.03 -0.01 -0.01 -0.02 0.03 -0.17 0.17 -0.04 -0.12 11 1 -0.05 -0.05 0.02 -0.08 0.06 -0.04 -0.02 -0.07 0.01 12 6 0.07 0.00 -0.07 -0.08 0.02 0.01 0.08 -0.07 -0.02 13 1 -0.04 0.00 -0.30 -0.04 0.04 0.11 0.16 -0.15 0.10 14 1 -0.01 -0.01 0.11 -0.06 0.01 -0.06 0.16 -0.04 -0.18 15 1 0.32 0.03 -0.09 -0.19 0.00 0.02 -0.09 -0.03 0.00 16 6 -0.01 0.01 0.03 0.02 0.00 0.04 -0.03 0.06 0.04 17 1 -0.02 0.01 0.06 0.05 -0.01 0.07 -0.05 0.05 0.16 18 1 0.02 0.04 0.03 0.06 0.03 0.03 -0.04 0.17 0.03 19 6 -0.02 0.00 -0.02 -0.02 0.08 -0.06 -0.01 -0.03 0.06 20 1 -0.01 -0.03 -0.09 0.07 0.19 -0.03 -0.07 -0.14 -0.02 21 1 0.01 -0.01 0.01 -0.10 0.14 -0.17 0.10 -0.09 0.14 22 1 -0.08 0.05 -0.02 -0.08 -0.01 -0.06 -0.03 0.05 0.05 23 8 -0.04 -0.02 0.03 0.07 -0.04 0.03 -0.19 0.04 -0.01 24 1 -0.05 -0.02 0.05 -0.09 -0.04 0.03 -0.34 0.06 -0.05 25 1 -0.01 -0.03 -0.45 -0.01 -0.02 -0.17 0.00 -0.03 -0.09 26 1 0.53 -0.01 0.07 0.31 -0.13 0.14 0.08 0.05 -0.01 27 1 -0.16 0.04 0.27 -0.11 0.02 0.28 -0.01 0.04 0.01 10 11 12 A A A Frequencies -- 307.1107 344.4119 357.4101 Red. masses -- 2.3700 2.5658 1.1553 Frc consts -- 0.1317 0.1793 0.0869 IR Inten -- 12.4215 8.4651 88.9483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.03 -0.03 -0.03 0.02 0.07 -0.02 -0.01 2 6 0.01 0.00 -0.06 -0.03 -0.02 -0.02 0.02 -0.01 0.00 3 6 0.01 -0.08 -0.05 0.03 0.01 -0.04 -0.01 0.00 -0.01 4 6 0.00 -0.03 0.08 0.12 0.08 0.01 -0.04 0.00 0.01 5 6 -0.07 0.08 -0.01 0.20 -0.04 0.01 -0.05 -0.01 0.00 6 1 0.04 0.17 -0.06 0.07 -0.22 -0.14 -0.05 -0.02 -0.03 7 1 -0.17 0.09 -0.02 0.21 0.11 0.04 -0.07 0.01 0.00 8 1 -0.13 0.12 -0.04 0.38 -0.18 0.15 -0.03 -0.02 0.01 9 1 0.00 0.11 0.09 0.13 0.21 0.03 -0.05 0.02 0.01 10 1 0.05 -0.10 0.20 0.12 0.03 0.14 -0.03 -0.01 0.02 11 1 0.11 -0.08 -0.05 0.05 0.01 -0.04 -0.01 -0.02 -0.01 12 6 -0.03 -0.12 0.07 0.02 -0.01 0.02 -0.01 -0.01 -0.02 13 1 0.02 -0.08 0.24 -0.02 0.03 -0.03 -0.06 0.03 -0.09 14 1 0.01 -0.10 0.03 -0.02 0.00 0.15 -0.05 -0.02 0.07 15 1 -0.18 -0.24 0.09 0.11 -0.11 0.01 0.06 -0.05 -0.03 16 6 -0.02 0.05 0.03 -0.13 -0.03 0.04 0.03 0.00 0.03 17 1 -0.05 0.04 0.13 -0.12 -0.03 0.06 0.05 0.00 0.06 18 1 -0.03 0.16 0.01 -0.16 0.01 0.03 0.03 0.05 0.02 19 6 -0.01 -0.03 0.00 -0.21 0.04 -0.03 0.03 0.03 0.00 20 1 -0.06 -0.18 -0.16 -0.10 0.14 -0.05 0.05 0.05 0.01 21 1 0.11 -0.12 0.15 -0.28 0.09 -0.09 0.02 0.04 -0.02 22 1 -0.09 0.13 -0.01 -0.30 0.02 -0.03 -0.01 0.00 0.00 23 8 0.18 0.10 -0.05 0.04 0.00 -0.02 0.02 0.01 0.00 24 1 -0.15 0.12 -0.17 -0.31 0.01 -0.08 -0.88 0.05 -0.12 25 1 -0.14 0.07 -0.30 -0.04 -0.01 0.01 0.13 -0.08 0.18 26 1 0.22 -0.06 0.04 -0.01 -0.07 0.03 -0.11 0.03 -0.06 27 1 -0.27 0.01 0.18 -0.04 -0.01 0.05 0.22 -0.01 -0.16 13 14 15 A A A Frequencies -- 366.2267 379.6224 388.3403 Red. masses -- 2.1110 2.1187 2.1995 Frc consts -- 0.1668 0.1799 0.1954 IR Inten -- 0.0460 14.2973 16.5098 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.03 -0.12 0.08 -0.11 0.17 0.01 -0.08 2 6 -0.01 0.01 0.02 0.01 0.02 0.11 0.00 0.00 0.03 3 6 -0.01 0.01 0.01 0.01 -0.01 0.07 0.00 -0.07 0.03 4 6 -0.05 -0.02 0.03 0.04 -0.04 -0.03 0.03 -0.08 0.02 5 6 -0.10 0.06 -0.01 0.05 0.00 -0.01 0.01 -0.03 -0.01 6 1 -0.01 0.18 0.11 0.06 0.02 0.03 0.04 -0.02 -0.06 7 1 -0.12 -0.09 -0.03 0.08 -0.01 -0.01 -0.03 0.01 0.00 8 1 -0.19 0.16 -0.14 -0.01 0.02 -0.01 0.00 -0.04 0.01 9 1 -0.05 0.00 0.03 0.07 -0.15 -0.04 0.05 -0.13 0.01 10 1 -0.01 -0.02 0.03 0.02 0.00 -0.13 0.06 -0.06 -0.03 11 1 0.00 0.02 0.01 -0.05 -0.03 0.07 0.00 -0.10 0.03 12 6 0.19 -0.02 0.02 -0.04 0.03 -0.03 -0.15 -0.06 0.00 13 1 0.35 -0.24 0.17 -0.07 0.06 -0.08 -0.21 0.08 -0.01 14 1 0.38 0.13 -0.15 -0.09 -0.05 -0.07 -0.25 -0.18 -0.01 15 1 0.01 -0.01 0.04 -0.04 0.12 -0.03 -0.13 -0.01 -0.01 16 6 -0.08 -0.08 -0.02 0.02 -0.10 -0.03 -0.02 0.00 0.04 17 1 -0.03 -0.06 -0.17 -0.01 -0.05 -0.32 -0.03 -0.01 0.10 18 1 -0.08 -0.23 0.00 0.06 -0.38 0.01 -0.02 0.07 0.03 19 6 -0.13 0.02 -0.04 0.00 -0.04 -0.02 -0.06 0.05 -0.01 20 1 -0.04 0.15 0.03 0.04 0.02 0.01 0.01 0.13 0.01 21 1 -0.24 0.09 -0.14 -0.07 0.00 -0.04 -0.11 0.09 -0.09 22 1 -0.14 -0.07 -0.03 0.01 -0.06 -0.02 -0.09 0.00 -0.02 23 8 0.06 0.00 0.03 0.06 0.05 0.12 -0.01 0.13 0.02 24 1 0.10 -0.01 0.04 -0.33 0.07 0.04 0.45 0.14 -0.06 25 1 0.13 -0.07 0.08 -0.19 0.15 -0.34 0.25 -0.21 -0.01 26 1 -0.04 0.11 -0.08 -0.01 0.30 -0.14 0.08 0.23 -0.15 27 1 0.20 0.00 -0.17 -0.27 -0.15 -0.16 0.36 0.01 -0.28 16 17 18 A A A Frequencies -- 470.0114 492.2743 613.8774 Red. masses -- 2.5433 2.4537 2.7410 Frc consts -- 0.3310 0.3503 0.6086 IR Inten -- 7.2738 1.8701 4.4935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.08 0.06 0.15 0.03 0.00 0.13 0.02 2 6 -0.02 -0.10 0.06 -0.04 0.10 0.04 0.15 0.04 0.00 3 6 -0.10 0.02 -0.08 -0.07 -0.05 -0.11 0.14 0.02 -0.16 4 6 -0.06 0.16 -0.05 -0.01 0.07 -0.02 -0.01 -0.02 -0.01 5 6 0.02 0.01 0.01 0.04 0.00 0.01 -0.06 -0.01 0.01 6 1 -0.15 -0.13 0.07 -0.06 -0.09 0.01 0.02 0.06 -0.04 7 1 0.14 -0.01 0.02 0.12 0.03 0.02 -0.12 0.06 0.02 8 1 0.15 -0.06 0.05 0.13 -0.06 0.06 -0.15 0.01 0.03 9 1 -0.10 0.33 -0.03 -0.04 0.30 0.00 -0.12 0.16 0.01 10 1 -0.04 0.08 0.12 0.06 -0.03 0.20 -0.05 -0.08 0.13 11 1 -0.20 0.04 -0.08 -0.17 -0.11 -0.11 0.11 -0.01 -0.15 12 6 0.04 -0.05 0.01 -0.04 -0.17 -0.02 -0.01 -0.01 -0.01 13 1 0.14 -0.21 0.09 0.01 -0.14 0.11 -0.04 0.28 0.17 14 1 0.20 0.16 0.07 0.01 -0.08 0.09 -0.13 -0.12 0.08 15 1 0.04 -0.20 0.02 -0.09 -0.39 0.00 -0.13 -0.23 0.01 16 6 0.08 -0.07 0.08 -0.01 0.06 -0.08 0.06 -0.15 0.14 17 1 0.15 -0.10 0.19 -0.04 0.10 -0.31 0.00 -0.13 0.11 18 1 0.12 0.02 0.08 0.02 -0.19 -0.04 0.02 -0.12 0.13 19 6 0.07 0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.02 0.02 20 1 0.14 0.03 -0.06 -0.07 -0.06 0.09 0.24 0.15 -0.15 21 1 0.04 0.01 -0.01 0.11 -0.03 -0.02 -0.22 0.07 -0.06 22 1 0.01 0.03 -0.01 0.14 -0.07 0.00 -0.26 0.05 -0.01 23 8 -0.05 0.12 0.04 0.00 -0.08 0.09 -0.11 -0.02 -0.03 24 1 0.19 0.16 -0.15 -0.02 -0.12 0.28 0.07 -0.04 0.07 25 1 -0.06 -0.15 -0.21 0.11 0.01 0.05 -0.07 0.38 0.03 26 1 0.00 0.09 -0.12 0.09 0.19 0.03 -0.08 0.10 0.02 27 1 -0.06 -0.26 -0.18 0.14 0.24 0.02 -0.14 -0.02 0.02 19 20 21 A A A Frequencies -- 727.4345 792.0137 800.7172 Red. masses -- 2.6967 1.3086 1.3140 Frc consts -- 0.8408 0.4837 0.4964 IR Inten -- 0.4674 0.4754 3.6023 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.02 -0.02 -0.02 -0.01 0.00 0.04 0.01 2 6 0.02 0.01 -0.03 -0.04 0.02 0.00 -0.04 0.00 0.00 3 6 -0.14 -0.03 0.16 -0.03 0.00 -0.01 -0.06 -0.02 0.02 4 6 -0.02 0.08 0.01 0.01 -0.03 0.01 0.01 -0.09 -0.06 5 6 0.02 0.02 -0.01 0.02 0.00 0.00 0.01 -0.02 -0.03 6 1 -0.15 -0.12 0.05 0.06 0.03 -0.01 0.11 0.12 0.11 7 1 0.07 -0.10 -0.02 0.01 0.02 0.00 0.32 0.21 0.03 8 1 0.23 -0.01 -0.07 -0.03 0.01 0.01 -0.34 -0.05 0.23 9 1 0.06 -0.21 -0.02 0.02 0.02 0.01 0.21 0.41 0.01 10 1 0.03 0.17 -0.22 0.01 -0.05 0.05 -0.10 -0.27 0.44 11 1 -0.10 -0.01 0.16 -0.02 0.01 -0.01 -0.13 0.09 0.02 12 6 -0.04 -0.10 0.00 -0.01 0.03 0.01 0.00 0.06 0.03 13 1 -0.01 -0.43 -0.21 0.00 0.00 0.00 0.00 -0.02 -0.04 14 1 0.10 0.01 -0.10 0.02 0.07 0.02 0.03 0.06 -0.04 15 1 0.12 0.13 -0.03 0.01 0.03 0.00 0.03 0.18 0.02 16 6 0.05 -0.10 0.07 0.02 0.05 0.11 0.00 -0.04 0.00 17 1 0.02 -0.11 0.15 0.19 0.10 -0.41 -0.02 -0.05 0.12 18 1 0.03 -0.01 0.06 -0.18 -0.46 0.16 0.06 0.07 -0.01 19 6 0.02 -0.02 0.01 0.03 0.02 0.03 0.02 -0.01 -0.01 20 1 0.23 0.11 -0.10 0.03 -0.09 -0.15 0.06 0.04 0.01 21 1 -0.14 0.04 -0.01 0.36 0.02 -0.28 -0.08 0.01 0.05 22 1 -0.11 0.06 -0.01 -0.38 -0.20 -0.01 0.08 0.05 0.00 23 8 0.03 -0.02 -0.16 0.00 0.00 -0.06 0.02 -0.01 -0.03 24 1 -0.01 -0.03 -0.13 0.03 0.00 -0.06 -0.01 -0.01 -0.03 25 1 0.00 0.26 0.07 0.03 -0.13 0.02 0.02 -0.02 0.02 26 1 -0.01 0.07 0.04 0.03 -0.07 0.01 0.01 0.07 0.00 27 1 -0.02 0.20 0.09 0.05 0.10 0.03 0.04 0.08 0.00 22 23 24 A A A Frequencies -- 829.0563 906.7302 929.1448 Red. masses -- 2.0053 1.7804 2.1345 Frc consts -- 0.8121 0.8625 1.0857 IR Inten -- 0.5475 3.0310 24.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.08 -0.01 0.01 -0.01 0.03 0.12 2 6 0.13 0.00 0.01 0.16 -0.02 0.03 -0.03 -0.05 0.17 3 6 0.09 -0.02 0.11 -0.12 0.02 -0.01 0.04 -0.04 -0.01 4 6 -0.03 0.09 -0.09 0.00 -0.06 0.03 0.02 0.03 -0.02 5 6 -0.08 0.01 -0.02 0.06 -0.02 0.00 -0.04 0.00 0.01 6 1 -0.28 -0.10 0.20 0.24 0.13 -0.08 -0.12 -0.07 0.03 7 1 0.30 0.06 0.02 -0.07 0.04 0.00 -0.01 -0.04 0.00 8 1 -0.12 -0.09 0.18 -0.07 0.05 -0.03 0.03 -0.02 0.01 9 1 0.16 0.26 -0.06 -0.05 -0.04 0.03 0.03 -0.01 -0.02 10 1 -0.14 0.03 0.11 -0.06 -0.05 0.04 0.06 0.03 -0.04 11 1 0.04 0.09 0.11 -0.25 -0.08 -0.01 -0.07 -0.17 -0.01 12 6 0.01 -0.11 0.01 -0.06 0.03 -0.02 0.03 0.05 -0.01 13 1 -0.08 -0.05 -0.12 0.06 -0.24 0.01 0.02 0.22 0.12 14 1 -0.11 -0.34 -0.20 0.15 0.34 0.15 -0.04 0.00 0.06 15 1 -0.02 0.20 0.00 0.07 -0.18 -0.02 -0.05 -0.07 0.01 16 6 0.00 0.08 -0.02 0.01 0.05 -0.04 0.01 0.03 -0.02 17 1 0.00 0.10 -0.19 0.09 0.04 -0.06 0.11 0.01 0.00 18 1 -0.12 -0.06 -0.02 -0.06 0.04 -0.05 0.17 -0.02 0.01 19 6 -0.06 0.01 0.02 -0.06 0.01 0.01 -0.05 0.02 -0.02 20 1 -0.15 -0.09 0.00 -0.20 -0.10 0.04 -0.29 -0.12 0.13 21 1 0.10 -0.02 -0.07 0.08 -0.03 -0.01 0.11 -0.05 0.07 22 1 -0.15 -0.09 0.01 -0.06 -0.06 0.01 0.12 -0.05 0.01 23 8 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.03 -0.17 24 1 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.10 25 1 -0.03 0.19 0.03 -0.06 0.44 0.01 -0.03 -0.16 -0.20 26 1 -0.08 -0.12 -0.02 -0.14 -0.02 -0.03 0.09 0.62 0.00 27 1 -0.10 -0.21 -0.01 -0.19 -0.38 -0.04 0.02 -0.26 -0.18 25 26 27 A A A Frequencies -- 968.6058 990.2608 1012.7030 Red. masses -- 1.3076 1.9839 1.6676 Frc consts -- 0.7228 1.1462 1.0076 IR Inten -- 3.3017 24.8479 3.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 -0.11 -0.01 -0.03 0.01 -0.06 2 6 -0.01 0.00 0.03 -0.01 0.14 0.07 -0.01 0.01 0.01 3 6 0.02 0.07 -0.03 0.01 0.11 0.06 0.01 0.02 0.00 4 6 -0.05 -0.02 -0.01 -0.04 0.01 0.04 0.00 0.01 0.00 5 6 0.08 -0.01 0.03 0.05 -0.03 -0.04 0.01 -0.01 0.00 6 1 0.31 0.13 -0.19 0.23 0.16 0.03 0.08 0.05 -0.02 7 1 -0.26 0.00 0.00 0.14 0.15 0.00 -0.02 0.03 0.00 8 1 0.03 0.10 -0.14 -0.24 0.00 0.08 -0.07 0.01 0.00 9 1 -0.37 0.14 -0.01 0.12 -0.10 0.04 -0.02 0.01 0.00 10 1 -0.05 -0.05 0.07 -0.35 0.11 -0.06 -0.06 0.02 -0.01 11 1 -0.04 0.44 -0.03 -0.01 -0.12 0.07 0.05 0.04 0.00 12 6 0.00 -0.08 0.04 0.00 -0.08 -0.08 -0.02 -0.02 0.00 13 1 -0.09 -0.14 -0.20 0.03 0.05 0.11 -0.01 -0.08 -0.03 14 1 -0.05 -0.26 -0.24 -0.05 -0.06 0.09 0.03 0.04 0.00 15 1 0.04 0.34 0.02 -0.09 -0.37 -0.05 0.03 -0.01 -0.01 16 6 -0.01 0.00 0.00 -0.02 0.01 0.04 0.16 0.02 0.03 17 1 -0.01 0.00 0.00 -0.30 0.08 -0.07 0.18 0.03 -0.07 18 1 0.02 -0.01 0.01 0.13 -0.08 0.07 0.56 -0.16 0.10 19 6 0.01 0.01 -0.01 0.04 -0.03 -0.02 -0.16 -0.01 -0.01 20 1 -0.04 -0.02 0.02 0.19 0.13 0.00 -0.38 -0.09 0.22 21 1 0.04 -0.01 0.00 -0.21 0.02 0.07 -0.13 -0.09 0.20 22 1 0.04 -0.01 0.00 0.10 0.12 -0.02 0.15 -0.02 0.03 23 8 0.00 -0.01 -0.02 0.01 0.00 -0.09 -0.01 0.01 0.00 24 1 -0.02 -0.01 0.02 -0.02 -0.06 0.21 0.02 0.02 -0.08 25 1 -0.01 -0.05 -0.06 0.00 -0.15 -0.02 0.05 -0.11 0.11 26 1 0.02 0.16 0.00 -0.02 -0.08 -0.02 0.03 -0.27 0.02 27 1 0.00 -0.11 -0.06 -0.01 -0.14 -0.04 0.07 0.32 0.11 28 29 30 A A A Frequencies -- 1017.5342 1043.5205 1067.9571 Red. masses -- 1.5929 2.0310 1.9302 Frc consts -- 0.9717 1.3031 1.2971 IR Inten -- 7.9863 6.8234 1.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 -0.04 -0.04 0.02 -0.05 -0.03 0.07 2 6 -0.05 -0.09 -0.05 0.04 0.06 0.02 0.03 0.04 -0.05 3 6 0.06 0.09 0.01 0.01 0.04 -0.05 0.02 -0.06 -0.02 4 6 0.02 0.04 0.03 0.20 0.02 -0.04 -0.11 -0.02 0.03 5 6 -0.01 -0.06 -0.03 -0.14 -0.06 0.06 0.06 0.05 -0.05 6 1 0.18 0.15 0.05 -0.08 -0.03 -0.01 -0.03 -0.01 0.04 7 1 0.08 0.15 0.02 -0.28 -0.07 0.05 0.23 0.03 -0.04 8 1 -0.34 -0.02 0.12 -0.16 -0.04 0.02 0.11 0.00 0.01 9 1 0.17 -0.10 0.02 0.21 0.06 -0.04 -0.13 -0.04 0.02 10 1 -0.31 0.17 -0.12 0.26 -0.01 0.00 -0.12 -0.01 0.00 11 1 0.34 0.04 0.01 0.02 0.23 -0.05 0.23 -0.08 -0.02 12 6 -0.05 -0.06 -0.04 -0.09 -0.02 0.02 -0.03 0.03 0.03 13 1 0.01 -0.22 -0.05 0.00 -0.45 -0.17 0.00 -0.13 -0.06 14 1 0.09 0.13 0.05 0.18 0.27 -0.01 0.07 0.14 0.01 15 1 0.06 -0.17 -0.04 0.17 0.07 -0.01 0.07 0.09 0.01 16 6 -0.01 -0.04 -0.02 0.01 0.04 0.00 0.13 0.05 -0.08 17 1 0.26 -0.11 0.12 -0.17 0.08 -0.08 0.07 0.05 -0.02 18 1 -0.15 0.09 -0.06 0.02 -0.02 0.01 -0.05 0.14 -0.12 19 6 0.00 0.04 0.01 0.00 -0.04 0.01 -0.07 -0.07 0.09 20 1 -0.13 -0.11 -0.02 0.17 0.10 -0.03 0.23 0.08 -0.14 21 1 0.25 -0.01 -0.08 -0.21 0.02 0.03 -0.26 0.03 -0.06 22 1 -0.06 -0.11 0.01 -0.03 0.08 0.00 -0.39 0.02 0.05 23 8 0.00 -0.01 0.05 -0.01 0.00 -0.02 0.00 0.00 0.02 24 1 0.03 0.03 -0.10 -0.04 -0.04 0.17 -0.03 -0.05 0.26 25 1 0.00 -0.05 -0.05 -0.01 -0.22 -0.08 0.00 -0.32 -0.14 26 1 0.05 0.24 0.01 0.07 0.11 0.00 0.11 0.32 0.00 27 1 0.04 0.05 -0.04 0.06 -0.03 -0.06 0.12 -0.05 -0.13 31 32 33 A A A Frequencies -- 1092.3156 1118.0502 1166.5137 Red. masses -- 1.5843 1.7700 1.8048 Frc consts -- 1.1138 1.3036 1.4470 IR Inten -- 8.9132 10.5581 22.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.01 -0.04 0.01 0.04 0.02 0.03 2 6 0.00 0.06 -0.03 -0.06 0.09 -0.04 -0.07 -0.10 0.00 3 6 0.01 0.02 -0.07 -0.07 0.11 0.03 -0.03 0.12 -0.02 4 6 -0.04 -0.08 0.06 0.06 -0.05 0.01 0.02 -0.07 0.05 5 6 0.00 0.08 -0.05 -0.03 0.02 0.02 -0.02 0.04 -0.02 6 1 -0.28 -0.13 0.13 -0.13 -0.08 0.01 -0.16 -0.07 0.06 7 1 0.33 -0.04 -0.05 -0.02 -0.08 0.00 0.14 -0.04 -0.02 8 1 0.22 -0.06 0.06 0.11 -0.02 -0.01 0.13 -0.04 0.04 9 1 0.11 -0.13 0.06 0.19 -0.02 0.02 0.15 -0.10 0.06 10 1 0.06 -0.08 0.02 0.20 -0.10 0.07 0.09 -0.08 0.04 11 1 0.38 0.12 -0.07 -0.17 0.21 0.03 0.04 0.32 -0.02 12 6 -0.05 -0.01 0.03 0.04 -0.05 -0.04 0.02 -0.04 -0.04 13 1 -0.02 -0.23 -0.12 -0.02 0.21 0.05 -0.01 0.11 0.02 14 1 0.07 0.11 -0.04 -0.12 -0.22 -0.01 -0.06 -0.12 -0.01 15 1 0.11 0.12 0.00 -0.14 -0.12 -0.02 -0.07 -0.10 -0.03 16 6 -0.05 -0.04 0.08 0.08 -0.08 -0.06 0.04 0.11 -0.01 17 1 0.00 -0.03 0.00 0.34 -0.16 0.22 -0.06 0.15 -0.19 18 1 0.14 -0.15 0.12 0.02 0.18 -0.10 0.10 -0.09 0.03 19 6 0.02 0.04 -0.06 -0.05 0.03 0.06 0.00 -0.08 0.02 20 1 -0.20 -0.06 0.12 -0.12 -0.12 -0.06 0.22 0.11 -0.03 21 1 0.14 -0.04 0.08 0.20 0.00 -0.10 -0.31 0.01 0.03 22 1 0.30 -0.01 -0.03 -0.22 -0.14 0.04 -0.09 0.12 0.00 23 8 -0.01 0.01 0.00 0.02 0.02 -0.01 0.00 -0.03 0.03 24 1 -0.03 -0.03 0.19 -0.03 -0.07 0.40 0.07 0.09 -0.55 25 1 -0.03 0.08 -0.06 -0.03 0.03 -0.04 -0.02 0.18 -0.02 26 1 -0.05 0.06 -0.02 -0.05 0.01 -0.02 -0.05 0.12 -0.01 27 1 -0.07 -0.22 -0.05 -0.04 -0.13 -0.03 -0.04 -0.11 -0.01 34 35 36 A A A Frequencies -- 1176.7572 1213.2924 1224.8024 Red. masses -- 1.8934 2.0366 2.6279 Frc consts -- 1.5448 1.7664 2.3227 IR Inten -- 19.6248 7.5990 18.3326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.02 -0.07 0.01 0.00 0.04 0.01 -0.10 2 6 0.14 -0.03 0.05 0.15 -0.02 0.02 -0.09 0.01 0.26 3 6 0.06 0.09 0.07 -0.12 0.02 -0.12 0.09 0.02 -0.11 4 6 -0.04 -0.10 -0.02 0.03 0.03 0.14 0.00 -0.02 0.05 5 6 0.01 0.08 0.01 -0.01 -0.03 -0.07 -0.01 0.02 -0.04 6 1 -0.17 -0.10 -0.01 0.01 0.05 0.14 -0.09 -0.02 0.07 7 1 0.04 -0.12 -0.02 0.25 0.13 -0.02 0.16 0.02 -0.02 8 1 0.30 0.01 -0.06 -0.20 -0.09 0.15 0.02 -0.04 0.06 9 1 -0.09 0.13 0.00 0.13 -0.34 0.10 -0.05 -0.11 0.04 10 1 0.00 -0.18 0.16 0.09 0.15 -0.18 -0.05 0.03 -0.05 11 1 -0.21 0.17 0.07 -0.32 0.04 -0.11 0.02 -0.03 -0.10 12 6 -0.05 -0.01 -0.07 0.07 -0.02 0.06 -0.05 -0.01 0.05 13 1 0.07 -0.14 0.06 -0.07 0.14 -0.08 -0.03 -0.19 -0.09 14 1 0.02 0.13 0.10 -0.09 -0.28 -0.15 0.09 0.10 -0.08 15 1 0.02 -0.31 -0.06 -0.07 0.25 0.06 0.16 0.18 0.02 16 6 -0.04 -0.03 -0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.13 17 1 -0.13 -0.02 0.04 -0.12 0.01 -0.01 -0.08 -0.06 0.18 18 1 -0.19 0.09 -0.05 -0.14 0.05 -0.03 0.13 0.20 -0.14 19 6 0.01 0.04 -0.01 -0.01 0.02 -0.01 0.02 0.02 0.09 20 1 -0.08 -0.03 0.01 -0.08 -0.02 0.03 0.10 -0.04 -0.14 21 1 0.12 0.00 -0.02 0.05 -0.01 0.01 0.11 0.07 -0.17 22 1 0.03 -0.04 -0.01 0.04 -0.02 -0.01 -0.35 -0.08 0.05 23 8 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.05 24 1 0.02 0.03 -0.17 0.00 0.01 -0.06 0.00 0.00 -0.07 25 1 0.04 -0.39 0.05 0.01 -0.25 0.00 0.06 0.15 0.21 26 1 0.18 -0.02 0.04 0.15 0.02 0.04 -0.09 -0.42 -0.01 27 1 0.16 0.34 0.01 0.13 0.21 -0.03 -0.13 0.10 0.17 37 38 39 A A A Frequencies -- 1302.5994 1312.4697 1337.3165 Red. masses -- 1.2944 1.2960 1.3687 Frc consts -- 1.2940 1.3153 1.4422 IR Inten -- 7.7702 12.6840 17.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.01 -0.03 -0.01 0.00 -0.03 2 6 0.05 0.03 -0.01 0.01 -0.05 0.06 0.04 -0.07 0.07 3 6 -0.07 0.01 -0.02 -0.02 0.04 -0.05 -0.08 -0.06 0.02 4 6 -0.04 0.00 -0.05 -0.04 -0.02 -0.03 -0.04 0.03 -0.01 5 6 0.01 0.00 0.06 0.01 0.02 0.06 0.01 -0.03 -0.01 6 1 0.07 0.00 -0.11 0.02 -0.03 -0.11 0.09 0.04 0.00 7 1 -0.16 -0.06 0.03 -0.14 -0.09 0.03 0.02 0.07 0.01 8 1 0.08 0.07 -0.11 0.15 0.08 -0.11 -0.09 0.00 -0.01 9 1 0.44 0.01 -0.02 0.54 -0.03 0.00 0.01 -0.04 -0.01 10 1 -0.10 -0.03 0.06 -0.27 -0.02 0.05 0.34 -0.05 0.02 11 1 0.34 -0.19 -0.02 0.14 -0.20 -0.05 0.58 0.52 0.03 12 6 0.02 0.00 0.02 0.01 -0.02 0.03 0.02 0.02 -0.06 13 1 -0.01 -0.01 -0.04 -0.05 0.03 -0.07 0.06 0.08 0.08 14 1 -0.04 -0.09 -0.04 0.01 -0.06 -0.07 -0.05 0.01 0.12 15 1 -0.03 0.03 0.02 -0.01 0.10 0.02 -0.08 -0.15 -0.03 16 6 -0.02 -0.03 -0.03 0.02 0.03 0.01 -0.01 0.02 -0.01 17 1 -0.40 0.03 0.01 0.30 -0.01 -0.02 -0.07 0.02 0.00 18 1 0.43 0.02 0.01 -0.44 0.02 -0.04 -0.01 -0.01 -0.01 19 6 0.01 0.05 0.05 0.00 -0.04 -0.04 0.01 0.00 0.00 20 1 -0.02 -0.06 -0.09 0.00 0.05 0.09 -0.01 -0.01 0.02 21 1 0.18 0.05 -0.12 -0.17 -0.04 0.10 -0.03 0.01 -0.01 22 1 -0.14 -0.10 0.04 0.09 0.08 -0.04 -0.05 0.01 0.00 23 8 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.02 -0.03 24 1 0.04 0.05 -0.28 -0.03 -0.04 0.23 -0.04 -0.05 0.30 25 1 -0.01 -0.06 -0.04 0.02 0.00 0.08 0.00 0.09 0.11 26 1 0.03 0.04 0.01 0.01 -0.04 -0.01 0.07 -0.01 -0.01 27 1 0.03 -0.02 -0.04 -0.01 0.10 0.06 0.02 0.13 0.06 40 41 42 A A A Frequencies -- 1374.2982 1384.0279 1395.5062 Red. masses -- 1.2247 1.5701 1.3845 Frc consts -- 1.3628 1.7720 1.5886 IR Inten -- 3.5804 5.1379 15.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.03 0.01 2 6 -0.01 0.01 0.02 -0.07 0.08 0.02 0.04 0.13 0.04 3 6 -0.02 0.11 0.02 0.03 -0.06 -0.01 -0.01 -0.04 0.00 4 6 -0.03 0.00 -0.03 -0.05 0.02 0.01 -0.04 0.02 0.00 5 6 -0.01 -0.04 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.00 6 1 0.08 0.06 0.00 0.04 0.01 0.00 0.04 0.01 -0.01 7 1 0.10 0.07 0.00 -0.04 0.04 0.01 -0.02 0.05 0.01 8 1 -0.06 -0.03 0.00 -0.02 0.02 -0.03 -0.05 0.02 -0.03 9 1 -0.24 0.09 -0.03 0.22 -0.08 0.01 0.13 -0.05 0.00 10 1 0.61 -0.13 0.03 0.09 0.00 0.00 0.19 -0.02 0.02 11 1 0.29 -0.57 0.03 -0.06 0.28 -0.01 0.11 0.19 0.01 12 6 0.00 -0.01 0.03 -0.01 0.02 -0.01 -0.01 -0.03 -0.02 13 1 -0.02 -0.09 -0.07 0.05 -0.05 0.05 -0.04 0.15 0.07 14 1 -0.03 -0.08 -0.07 -0.01 0.04 0.01 0.08 0.12 0.07 15 1 0.00 0.01 0.02 0.06 -0.07 -0.02 0.01 0.09 -0.02 16 6 0.03 -0.01 0.00 0.15 -0.06 0.02 -0.06 0.00 -0.01 17 1 0.02 0.00 -0.01 -0.48 0.06 -0.05 0.57 -0.11 0.08 18 1 -0.20 0.05 -0.03 -0.58 0.14 -0.09 -0.02 0.04 -0.01 19 6 0.00 0.00 -0.02 -0.02 0.04 -0.04 -0.02 -0.03 0.00 20 1 -0.04 0.00 0.04 -0.17 -0.04 0.08 0.13 0.09 -0.02 21 1 -0.04 -0.01 0.04 0.04 -0.04 0.13 0.01 -0.03 -0.01 22 1 0.01 0.00 -0.01 0.03 -0.12 -0.02 0.11 0.08 0.00 23 8 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.04 0.02 24 1 0.03 0.02 -0.11 0.03 0.04 -0.29 0.05 0.07 -0.44 25 1 -0.02 0.03 -0.01 -0.01 0.03 -0.05 0.04 -0.26 -0.07 26 1 0.01 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.25 0.07 27 1 0.02 0.02 0.00 -0.04 -0.08 0.02 -0.04 -0.20 -0.14 43 44 45 A A A Frequencies -- 1400.9402 1434.0803 1438.0798 Red. masses -- 1.4430 1.2753 1.2288 Frc consts -- 1.6687 1.5452 1.4972 IR Inten -- 0.9069 10.3031 3.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.08 0.01 0.00 0.04 0.02 2 6 -0.01 -0.04 -0.04 -0.01 -0.03 0.01 0.00 0.00 -0.01 3 6 0.11 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.13 0.04 0.01 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.01 -0.04 0.01 -0.05 -0.01 0.01 -0.02 -0.01 0.01 6 1 0.14 0.08 -0.02 0.13 0.12 -0.07 0.08 0.07 -0.04 7 1 0.02 0.11 0.03 0.19 0.00 0.02 0.10 0.01 0.02 8 1 0.01 0.03 -0.09 0.17 -0.03 -0.06 0.09 -0.01 -0.04 9 1 0.47 -0.16 0.03 -0.09 -0.01 -0.01 0.00 -0.01 0.00 10 1 0.48 -0.07 0.03 -0.10 0.01 0.02 -0.02 0.01 0.00 11 1 -0.46 0.06 -0.01 0.08 0.03 0.00 -0.02 0.03 0.00 12 6 -0.02 0.04 0.01 0.02 0.08 0.02 0.01 0.03 0.01 13 1 0.03 -0.19 -0.07 0.05 -0.27 -0.18 0.01 -0.10 -0.08 14 1 -0.04 -0.05 -0.11 -0.19 -0.26 -0.15 -0.07 -0.09 -0.06 15 1 0.07 -0.17 0.00 -0.08 -0.35 0.04 -0.04 -0.14 0.02 16 6 -0.04 0.02 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 17 1 0.07 0.00 0.01 -0.06 0.02 0.00 0.08 -0.02 0.04 18 1 0.22 -0.07 0.04 -0.07 -0.02 -0.01 0.06 -0.04 0.02 19 6 0.00 -0.01 0.02 -0.06 -0.01 0.01 0.12 0.02 -0.03 20 1 0.07 0.01 -0.06 0.18 0.14 -0.11 -0.35 -0.22 0.28 21 1 0.02 0.01 -0.06 0.21 -0.06 -0.07 -0.42 0.09 0.20 22 1 0.03 0.03 0.02 0.24 0.04 0.04 -0.52 -0.07 -0.08 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 24 1 -0.02 -0.02 0.15 0.00 -0.01 0.07 0.01 0.00 -0.01 25 1 -0.03 0.09 -0.02 0.09 -0.27 -0.07 0.03 -0.15 -0.10 26 1 0.00 0.06 -0.01 -0.07 -0.31 0.08 -0.04 -0.21 0.06 27 1 0.04 0.04 0.01 -0.13 -0.25 -0.13 -0.02 -0.14 -0.13 46 47 48 A A A Frequencies -- 1440.4061 1448.8266 1507.8135 Red. masses -- 1.2265 1.3555 1.0654 Frc consts -- 1.4993 1.6765 1.4271 IR Inten -- 3.4071 4.3942 0.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.01 0.10 0.02 -0.03 -0.01 0.00 2 6 0.00 0.01 -0.01 -0.01 -0.09 -0.02 -0.01 0.02 -0.01 3 6 0.00 -0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 4 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 5 6 -0.12 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.36 0.31 -0.23 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 7 1 0.52 0.08 0.09 -0.02 0.03 0.00 0.02 0.02 0.01 8 1 0.44 -0.04 -0.24 -0.03 0.02 -0.01 0.00 0.02 -0.03 9 1 -0.01 0.03 0.00 0.07 0.01 0.01 -0.02 -0.06 -0.01 10 1 -0.05 0.03 -0.03 0.14 -0.03 0.00 -0.04 -0.02 0.06 11 1 -0.03 0.03 0.00 -0.07 -0.09 0.01 0.00 -0.01 0.00 12 6 -0.01 -0.04 -0.02 -0.02 -0.08 -0.03 -0.01 0.00 0.01 13 1 0.00 0.14 0.14 -0.02 0.26 0.22 -0.03 0.07 0.02 14 1 0.07 0.11 0.11 0.16 0.23 0.18 0.05 0.01 -0.12 15 1 0.05 0.20 -0.03 0.09 0.38 -0.05 0.10 -0.06 0.00 16 6 0.00 -0.01 0.00 0.03 0.01 0.00 0.03 0.03 -0.04 17 1 -0.01 0.00 -0.01 -0.30 0.06 0.00 -0.10 -0.04 0.48 18 1 0.01 0.02 0.00 0.01 -0.08 0.01 -0.13 -0.48 0.04 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.07 -0.05 0.03 21 1 0.01 0.00 -0.01 0.05 0.00 0.00 -0.01 0.05 -0.15 22 1 0.02 0.00 0.00 0.01 -0.04 0.01 0.04 0.15 0.00 23 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 24 1 -0.01 0.00 -0.02 -0.04 -0.04 0.26 0.00 0.01 -0.04 25 1 -0.03 0.09 0.04 0.07 -0.27 -0.15 -0.02 0.19 0.25 26 1 0.02 0.13 -0.04 -0.07 -0.37 0.11 0.44 -0.05 0.09 27 1 0.03 0.09 0.07 -0.08 -0.26 -0.20 0.10 -0.13 -0.25 49 50 51 A A A Frequencies -- 1517.3022 1519.4702 1527.6096 Red. masses -- 1.0632 1.0582 1.0444 Frc consts -- 1.4422 1.4394 1.4360 IR Inten -- 1.6539 1.0848 5.4426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 6 1 0.07 0.05 -0.04 0.10 0.08 -0.06 0.04 0.07 0.12 7 1 -0.01 -0.16 -0.03 -0.03 -0.25 -0.05 -0.09 0.01 -0.01 8 1 0.00 -0.08 0.15 0.01 -0.12 0.22 0.08 -0.06 0.06 9 1 0.08 0.33 0.06 0.12 0.36 0.06 0.04 0.09 0.01 10 1 0.06 0.11 -0.32 0.07 0.13 -0.35 0.03 0.03 -0.09 11 1 0.02 0.02 0.00 -0.03 0.00 -0.01 -0.01 -0.01 0.00 12 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 13 1 0.02 -0.05 -0.02 0.07 -0.16 -0.01 0.05 -0.05 0.06 14 1 -0.04 -0.02 0.08 -0.12 -0.04 0.23 -0.06 -0.04 0.07 15 1 -0.07 0.02 0.01 -0.16 0.12 0.01 0.02 0.06 -0.01 16 6 0.01 0.03 -0.03 0.00 -0.02 0.02 0.00 0.00 -0.02 17 1 -0.01 -0.03 0.34 0.03 0.02 -0.20 -0.06 -0.02 0.13 18 1 -0.09 -0.34 0.03 0.03 0.20 -0.02 0.01 -0.12 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.03 20 1 -0.05 -0.13 -0.15 0.01 0.03 0.03 0.01 0.31 0.52 21 1 -0.12 0.08 -0.11 0.03 -0.02 0.02 0.37 -0.13 -0.04 22 1 0.13 0.00 0.02 -0.02 0.01 0.00 -0.30 0.41 -0.06 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 25 1 -0.07 -0.02 -0.37 -0.02 0.18 0.19 0.05 -0.12 0.04 26 1 -0.37 -0.04 -0.06 0.38 -0.10 0.10 -0.12 0.11 -0.06 27 1 0.11 0.20 0.10 0.10 -0.13 -0.25 -0.15 0.00 0.17 52 53 54 A A A Frequencies -- 1529.2155 1536.3104 1538.2692 Red. masses -- 1.0452 1.0475 1.0671 Frc consts -- 1.4401 1.4567 1.4877 IR Inten -- 3.8253 2.8040 7.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 3 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 4 6 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.05 -0.03 5 6 0.00 -0.03 -0.03 0.00 0.02 0.00 -0.01 0.03 -0.02 6 1 0.02 0.20 0.57 0.07 0.01 -0.18 0.19 0.20 -0.01 7 1 -0.33 0.37 0.02 0.06 -0.27 -0.04 -0.10 -0.40 -0.09 8 1 0.36 -0.12 -0.04 -0.08 -0.06 0.18 0.07 -0.25 0.41 9 1 0.03 0.10 0.00 0.02 0.12 0.02 -0.03 -0.37 -0.07 10 1 -0.06 0.02 -0.07 0.02 0.05 -0.12 -0.01 -0.12 0.35 11 1 0.04 -0.02 -0.01 0.04 0.02 0.01 -0.01 -0.04 -0.01 12 6 -0.02 0.01 -0.01 -0.04 0.01 0.02 0.00 0.00 -0.02 13 1 0.12 -0.04 0.23 0.02 0.23 0.29 0.14 -0.14 0.17 14 1 -0.11 -0.13 -0.06 0.08 -0.08 -0.49 -0.15 -0.10 0.17 15 1 0.25 0.03 -0.03 0.58 -0.20 -0.05 0.06 0.17 -0.02 16 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 17 1 0.05 0.00 -0.04 0.03 0.01 -0.10 0.03 -0.01 0.07 18 1 0.00 0.04 0.00 0.03 0.09 -0.01 -0.01 -0.07 0.01 19 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.07 -0.10 0.03 0.06 0.05 -0.01 -0.06 -0.08 21 1 -0.09 0.03 -0.01 0.05 -0.03 0.05 -0.08 0.03 0.00 22 1 0.07 -0.06 0.01 -0.04 -0.01 -0.01 0.04 -0.05 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.02 25 1 -0.02 0.03 -0.01 -0.02 0.02 -0.05 0.04 -0.07 0.06 26 1 0.03 -0.03 0.02 -0.01 -0.03 0.01 -0.02 0.06 -0.02 27 1 0.04 0.00 -0.05 0.04 0.02 -0.03 -0.08 -0.02 0.07 55 56 57 A A A Frequencies -- 1541.6191 1553.6546 1553.9726 Red. masses -- 1.0573 1.0488 1.0494 Frc consts -- 1.4804 1.4917 1.4931 IR Inten -- 6.1529 5.4723 0.2848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.02 0.03 2 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 4 6 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 6 1 0.02 0.03 0.04 -0.14 -0.21 -0.19 -0.07 -0.09 -0.07 7 1 -0.03 0.00 -0.01 0.14 0.10 0.04 0.06 0.06 0.02 8 1 0.03 -0.03 0.03 -0.22 0.20 -0.22 -0.07 0.09 -0.11 9 1 0.03 0.09 0.01 0.01 0.09 0.03 -0.05 -0.14 -0.02 10 1 0.04 0.03 -0.09 0.02 0.04 -0.11 -0.08 -0.04 0.14 11 1 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.01 -0.02 13 1 -0.04 0.03 -0.05 0.27 -0.25 0.35 0.16 -0.17 0.17 14 1 0.04 0.03 -0.02 -0.28 -0.24 0.15 -0.17 -0.13 0.14 15 1 -0.04 -0.03 0.01 0.22 0.17 -0.05 0.07 0.12 -0.02 16 6 -0.01 0.03 -0.03 0.00 0.01 0.00 -0.01 0.01 -0.01 17 1 0.01 -0.02 0.21 0.05 -0.01 0.05 0.04 -0.01 0.04 18 1 0.02 -0.21 0.01 -0.01 -0.05 0.01 0.01 -0.03 -0.01 19 6 -0.01 0.04 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 20 1 0.24 0.22 -0.09 -0.03 -0.09 -0.08 0.13 0.20 0.11 21 1 0.06 -0.19 0.56 -0.11 0.05 -0.04 0.17 -0.13 0.21 22 1 -0.12 -0.55 -0.01 0.05 -0.02 0.01 -0.11 -0.09 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 25 1 0.06 -0.07 0.17 0.10 -0.16 0.20 -0.18 0.29 -0.36 26 1 0.06 0.11 -0.02 0.02 0.12 -0.04 -0.04 -0.20 0.06 27 1 -0.14 -0.06 0.09 -0.22 -0.09 0.14 0.40 0.18 -0.25 58 59 60 A A A Frequencies -- 3004.8001 3038.1298 3042.0626 Red. masses -- 1.0825 1.0591 1.0416 Frc consts -- 5.7586 5.7596 5.6794 IR Inten -- 15.2271 22.6960 21.0990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.03 6 1 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.29 0.32 -0.11 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.04 -0.11 0.68 8 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.10 -0.34 -0.21 9 1 0.01 0.01 -0.12 0.01 0.01 -0.11 0.02 0.02 -0.26 10 1 -0.01 -0.03 -0.01 0.01 0.04 0.02 0.02 0.08 0.04 11 1 0.00 0.00 0.97 0.00 0.00 0.10 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 13 1 0.02 0.00 -0.01 0.08 0.03 -0.04 0.08 0.03 -0.04 14 1 -0.01 0.01 0.00 -0.12 0.10 -0.05 -0.07 0.06 -0.03 15 1 -0.01 0.00 -0.09 0.02 0.00 0.15 0.02 0.00 0.18 16 6 0.00 0.00 0.01 0.01 0.04 -0.05 0.00 0.00 0.01 17 1 0.00 0.03 0.01 -0.10 -0.62 -0.11 0.01 0.04 0.01 18 1 0.01 -0.02 -0.12 -0.08 0.12 0.68 0.01 -0.01 -0.08 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 -0.06 0.07 -0.05 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 26 1 0.01 0.00 -0.03 0.02 -0.02 -0.08 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3046.0417 3049.2289 3056.8903 Red. masses -- 1.0485 1.0573 1.0361 Frc consts -- 5.7315 5.7922 5.7043 IR Inten -- 33.4125 17.0993 27.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 0.02 0.01 0.04 -0.04 0.00 0.00 0.00 5 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.15 -0.16 0.06 -0.10 0.12 -0.04 0.00 0.00 0.00 7 1 0.01 0.04 -0.23 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.03 0.12 0.07 -0.02 -0.07 -0.04 0.00 0.01 0.00 9 1 0.02 0.03 -0.35 -0.04 -0.06 0.71 0.00 0.00 0.01 10 1 0.03 0.20 0.09 -0.06 -0.38 -0.18 0.00 -0.01 -0.01 11 1 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.01 12 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 13 1 0.23 0.09 -0.12 0.17 0.06 -0.08 0.00 0.00 0.00 14 1 -0.24 0.20 -0.09 -0.17 0.14 -0.06 -0.01 0.01 0.00 15 1 0.07 0.01 0.66 0.04 0.01 0.40 0.00 0.00 0.01 16 6 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.08 0.02 -0.01 -0.06 -0.01 0.01 0.02 0.00 18 1 0.03 -0.04 -0.24 0.01 -0.01 -0.07 0.01 -0.01 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.01 20 1 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.39 0.43 -0.26 21 1 0.00 0.01 0.00 0.01 0.03 0.01 -0.14 -0.51 -0.17 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 0.51 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.02 0.00 0.00 0.09 0.02 -0.02 26 1 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 0.02 0.10 27 1 0.01 -0.01 0.01 -0.03 0.03 -0.03 -0.04 0.03 -0.04 64 65 66 A A A Frequencies -- 3067.3754 3071.6923 3089.7289 Red. masses -- 1.0427 1.1000 1.0972 Frc consts -- 5.7799 6.1150 6.1715 IR Inten -- 6.0094 31.9678 11.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 6 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.06 -0.01 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.04 -0.22 8 1 0.01 0.03 0.02 0.00 0.00 0.00 -0.10 -0.32 -0.18 9 1 0.01 0.01 -0.11 0.00 0.00 -0.02 -0.03 -0.05 0.39 10 1 -0.01 -0.07 -0.03 -0.01 -0.06 -0.03 0.12 0.70 0.30 11 1 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.08 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 13 1 -0.01 -0.01 0.01 0.05 0.02 -0.03 0.06 0.02 -0.03 14 1 -0.01 0.01 0.00 0.05 -0.04 0.02 -0.02 0.01 0.00 15 1 0.00 0.00 -0.04 0.02 0.01 0.16 -0.01 0.00 -0.04 16 6 0.00 0.01 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 17 1 -0.02 -0.16 -0.02 0.11 0.69 0.10 0.00 0.02 0.00 18 1 0.00 0.00 -0.01 -0.07 0.08 0.62 0.00 0.00 0.03 19 6 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 20 1 0.06 -0.06 0.04 0.04 -0.04 0.03 0.01 -0.01 0.01 21 1 0.02 0.07 0.02 -0.04 -0.15 -0.05 -0.01 -0.02 -0.01 22 1 0.01 0.00 -0.08 0.01 0.00 -0.11 0.00 0.00 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.40 0.11 -0.10 0.07 0.02 -0.02 0.08 0.02 -0.02 26 1 -0.14 0.16 0.72 -0.02 0.02 0.08 -0.02 0.03 0.12 27 1 -0.26 0.21 -0.25 -0.04 0.04 -0.04 0.00 -0.01 0.00 67 68 69 A A A Frequencies -- 3104.8778 3115.9539 3118.2028 Red. masses -- 1.1010 1.0974 1.0984 Frc consts -- 6.2538 6.2774 6.2925 IR Inten -- 41.9807 14.6506 41.4816 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 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 5 6 0.04 -0.05 0.06 0.00 0.00 0.01 0.00 -0.02 -0.02 6 1 -0.50 0.55 -0.17 0.01 -0.01 0.00 -0.08 0.09 -0.03 7 1 0.05 0.09 -0.57 0.00 0.01 -0.05 -0.01 -0.02 0.10 8 1 -0.01 -0.06 -0.02 -0.02 -0.05 -0.03 0.07 0.22 0.13 9 1 0.02 0.02 -0.23 0.00 0.01 -0.06 -0.01 -0.01 0.08 10 1 -0.02 -0.13 -0.05 -0.01 -0.08 -0.03 0.02 0.13 0.05 11 1 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.06 12 6 0.00 0.00 0.00 0.01 -0.04 0.05 0.01 0.03 -0.04 13 1 -0.04 -0.01 0.02 0.29 0.10 -0.12 -0.33 -0.12 0.15 14 1 0.03 -0.02 0.01 -0.40 0.33 -0.13 0.23 -0.18 0.07 15 1 0.00 0.00 0.02 -0.04 -0.02 -0.40 0.03 0.01 0.30 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.16 -0.03 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.02 0.06 -0.02 20 1 0.00 0.00 0.00 0.29 -0.30 0.19 0.33 -0.34 0.21 21 1 0.00 0.01 0.00 -0.11 -0.37 -0.13 -0.12 -0.39 -0.14 22 1 0.00 0.00 0.00 -0.01 0.02 0.13 -0.02 0.02 0.18 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 -0.01 0.00 0.06 0.02 -0.01 0.10 0.03 -0.02 26 1 0.00 0.00 -0.01 0.01 -0.02 -0.07 0.01 -0.01 -0.05 27 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 70 71 72 A A A Frequencies -- 3121.9175 3132.6442 3134.6164 Red. masses -- 1.1005 1.1017 1.1000 Frc consts -- 6.3197 6.3700 6.3679 IR Inten -- 74.0020 37.3927 28.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.06 -0.04 0.00 -0.01 -0.01 0.00 -0.02 -0.01 6 1 -0.22 0.23 -0.09 -0.04 0.05 -0.02 -0.07 0.07 -0.03 7 1 -0.01 -0.05 0.20 0.00 -0.01 0.04 0.00 -0.01 0.05 8 1 0.19 0.59 0.34 0.04 0.13 0.08 0.06 0.20 0.11 9 1 -0.01 -0.02 0.14 0.00 0.00 0.03 0.00 0.00 0.02 10 1 0.05 0.25 0.11 0.01 0.05 0.02 0.01 0.05 0.02 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 12 6 0.03 -0.02 0.02 -0.03 0.00 0.01 -0.08 0.01 0.02 13 1 -0.06 -0.03 0.04 0.29 0.12 -0.14 0.59 0.24 -0.29 14 1 -0.29 0.24 -0.10 0.13 -0.11 0.05 0.35 -0.31 0.14 15 1 -0.01 -0.01 -0.12 -0.01 0.00 -0.04 -0.02 0.00 -0.05 16 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 17 1 0.02 0.10 0.02 0.01 0.06 0.01 -0.02 -0.11 -0.02 18 1 0.00 0.00 0.02 -0.02 0.02 0.11 0.01 -0.01 -0.07 19 6 0.01 -0.02 0.01 -0.01 -0.02 -0.08 0.01 0.01 0.03 20 1 -0.11 0.12 -0.07 0.12 -0.14 0.07 -0.04 0.04 -0.02 21 1 0.03 0.09 0.04 0.11 0.39 0.12 -0.06 -0.21 -0.06 22 1 0.01 -0.01 -0.13 -0.07 0.02 0.72 0.03 -0.01 -0.31 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.16 -0.05 0.03 0.09 0.03 -0.02 26 1 -0.01 0.01 0.05 -0.03 0.03 0.14 0.01 -0.01 -0.06 27 1 0.03 -0.02 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3140.9202 3155.6971 3737.0281 Red. masses -- 1.0971 1.1013 1.0656 Frc consts -- 6.3770 6.4617 8.7680 IR Inten -- 24.0233 23.6292 5.8049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.07 -0.08 0.02 -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 0.00 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.01 0.03 0.01 -0.01 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.06 0.21 0.07 0.03 0.09 0.03 0.00 0.00 0.00 22 1 -0.01 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.97 0.21 25 1 0.62 0.17 -0.13 0.52 0.15 -0.13 0.00 0.00 0.00 26 1 0.10 -0.13 -0.54 -0.04 0.03 0.10 0.00 0.00 0.00 27 1 -0.27 0.21 -0.22 0.50 -0.42 0.47 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 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 -- 651.605653 1941.661905 2151.763345 X 0.999985 0.001213 0.005296 Y -0.001347 0.999680 0.025252 Z -0.005264 -0.025258 0.999667 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13292 0.04461 0.04025 Rotational constants (GHZ): 2.76968 0.92948 0.83873 Zero-point vibrational energy 659219.5 (Joules/Mol) 157.55724 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.50 111.00 149.37 253.88 284.31 (Kelvin) 317.49 343.78 365.47 425.49 441.86 495.53 514.23 526.92 546.19 558.73 676.24 708.27 883.23 1046.61 1139.53 1152.05 1192.83 1304.58 1336.83 1393.61 1424.76 1457.05 1464.00 1501.39 1536.55 1571.60 1608.62 1678.35 1693.09 1745.65 1762.22 1874.15 1888.35 1924.10 1977.31 1991.31 2007.82 2015.64 2063.32 2069.07 2072.42 2084.54 2169.40 2183.06 2186.18 2197.89 2200.20 2210.41 2213.22 2218.04 2235.36 2235.82 4323.23 4371.19 4376.84 4382.57 4387.15 4398.18 4413.26 4419.47 4445.43 4467.22 4483.16 4486.39 4491.74 4507.17 4510.01 4519.08 4540.34 5376.74 Zero-point correction= 0.251083 (Hartree/Particle) Thermal correction to Energy= 0.263046 Thermal correction to Enthalpy= 0.263990 Thermal correction to Gibbs Free Energy= 0.213891 Sum of electronic and zero-point Energies= -390.665002 Sum of electronic and thermal Energies= -390.653040 Sum of electronic and thermal Enthalpies= -390.652095 Sum of electronic and thermal Free Energies= -390.702194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.064 44.639 105.442 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.503 Rotational 0.889 2.981 29.389 Vibrational 163.286 38.677 35.550 Vibration 1 0.594 1.984 5.814 Vibration 2 0.599 1.964 3.962 Vibration 3 0.605 1.946 3.381 Vibration 4 0.628 1.871 2.366 Vibration 5 0.637 1.843 2.155 Vibration 6 0.647 1.810 1.954 Vibration 7 0.657 1.781 1.811 Vibration 8 0.665 1.756 1.703 Vibration 9 0.690 1.682 1.441 Vibration 10 0.697 1.660 1.378 Vibration 11 0.723 1.587 1.192 Vibration 12 0.733 1.560 1.133 Vibration 13 0.739 1.542 1.096 Vibration 14 0.750 1.514 1.041 Vibration 15 0.757 1.495 1.007 Vibration 16 0.827 1.317 0.738 Vibration 17 0.848 1.267 0.678 Vibration 18 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.414251D-98 -98.382736 -226.534622 Total V=0 0.128052D+18 17.107387 39.391215 Vib (Bot) 0.120196-111 -111.920109 -257.705575 Vib (Bot) 1 0.684779D+01 0.835550 1.923926 Vib (Bot) 2 0.267067D+01 0.426621 0.982331 Vib (Bot) 3 0.197539D+01 0.295652 0.680764 Vib (Bot) 4 0.113964D+01 0.056769 0.130715 Vib (Bot) 5 0.100999D+01 0.004319 0.009944 Vib (Bot) 6 0.896139D+00 -0.047625 -0.109660 Vib (Bot) 7 0.821021D+00 -0.085646 -0.197207 Vib (Bot) 8 0.766881D+00 -0.115272 -0.265423 Vib (Bot) 9 0.644609D+00 -0.190704 -0.439111 Vib (Bot) 10 0.616745D+00 -0.209895 -0.483300 Vib (Bot) 11 0.537627D+00 -0.269519 -0.620591 Vib (Bot) 12 0.513712D+00 -0.289280 -0.666092 Vib (Bot) 13 0.498397D+00 -0.302424 -0.696358 Vib (Bot) 14 0.476403D+00 -0.322025 -0.741491 Vib (Bot) 15 0.462852D+00 -0.334558 -0.770348 Vib (Bot) 16 0.358869D+00 -0.445064 -1.024797 Vib (Bot) 17 0.336147D+00 -0.473471 -1.090206 Vib (Bot) 18 0.239763D+00 -0.620219 -1.428106 Vib (V=0) 0.371547D+04 3.570014 8.220261 Vib (V=0) 1 0.736602D+01 0.867233 1.996877 Vib (V=0) 2 0.321708D+01 0.507461 1.168473 Vib (V=0) 3 0.253768D+01 0.404437 0.931251 Vib (V=0) 4 0.174450D+01 0.241672 0.556469 Vib (V=0) 5 0.162698D+01 0.211383 0.486726 Vib (V=0) 6 0.152619D+01 0.183608 0.422774 Vib (V=0) 7 0.146129D+01 0.164736 0.379318 Vib (V=0) 8 0.141548D+01 0.150904 0.347470 Vib (V=0) 9 0.131579D+01 0.119188 0.274441 Vib (V=0) 10 0.129396D+01 0.111921 0.257708 Vib (V=0) 11 0.123420D+01 0.091384 0.210419 Vib (V=0) 12 0.121687D+01 0.085244 0.196281 Vib (V=0) 13 0.120597D+01 0.081338 0.187288 Vib (V=0) 14 0.119062D+01 0.075774 0.174477 Vib (V=0) 15 0.118135D+01 0.072377 0.166654 Vib (V=0) 16 0.111546D+01 0.047453 0.109264 Vib (V=0) 17 0.110249D+01 0.042375 0.097572 Vib (V=0) 18 0.105451D+01 0.023052 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583513D+08 7.766050 17.881991 Rotational 0.590640D+06 5.771323 13.288962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002552 0.000005408 0.000000492 2 6 0.000001014 -0.000000431 0.000000586 3 6 -0.000002364 -0.000001179 0.000000194 4 6 -0.000001720 0.000000027 0.000001274 5 6 -0.000000814 -0.000004614 0.000002472 6 1 -0.000001520 -0.000003618 0.000001825 7 1 -0.000000870 -0.000004168 0.000004327 8 1 -0.000002849 -0.000006431 0.000000723 9 1 -0.000002652 -0.000001570 -0.000001960 10 1 0.000001743 0.000000555 -0.000000387 11 1 0.000001341 -0.000001191 0.000003584 12 6 -0.000004777 -0.000004461 0.000001443 13 1 -0.000003732 -0.000004309 0.000002906 14 1 -0.000001476 -0.000004827 0.000002515 15 1 -0.000003007 -0.000004696 -0.000002755 16 6 0.000003245 0.000002535 0.000001431 17 1 -0.000001005 0.000000618 -0.000000882 18 1 0.000002813 0.000000588 0.000001131 19 6 0.000002925 0.000003627 -0.000001198 20 1 0.000002535 0.000003694 -0.000000713 21 1 0.000002386 0.000006110 -0.000000973 22 1 0.000000416 0.000003847 -0.000004365 23 8 -0.000000386 0.000002753 -0.000002621 24 1 -0.000002128 -0.000000906 -0.000004582 25 1 0.000002550 0.000005781 -0.000002780 26 1 0.000004162 0.000003453 0.000000593 27 1 0.000001616 0.000003404 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006431 RMS 0.000002859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003091 RMS 0.000000841 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 --- 0.00036 0.00176 0.00228 0.00269 0.00318 Eigenvalues --- 0.00342 0.00414 0.00537 0.03427 0.03695 Eigenvalues --- 0.03748 0.04017 0.04082 0.04344 0.04499 Eigenvalues --- 0.04620 0.04668 0.04770 0.04783 0.04821 Eigenvalues --- 0.04843 0.04878 0.04906 0.05114 0.07077 Eigenvalues --- 0.07490 0.07607 0.07961 0.10736 0.11074 Eigenvalues --- 0.12281 0.12465 0.12513 0.12660 0.13189 Eigenvalues --- 0.13489 0.14191 0.14728 0.15094 0.15214 Eigenvalues --- 0.16186 0.16215 0.16473 0.17880 0.18278 Eigenvalues --- 0.20002 0.21660 0.22359 0.24238 0.26838 Eigenvalues --- 0.28236 0.28703 0.29945 0.30095 0.31382 Eigenvalues --- 0.31524 0.32460 0.32969 0.33196 0.33349 Eigenvalues --- 0.33426 0.33695 0.33800 0.33849 0.33967 Eigenvalues --- 0.34084 0.34325 0.34632 0.34860 0.35165 Eigenvalues --- 0.35227 0.35684 0.35855 0.36309 0.50333 Angle between quadratic step and forces= 67.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00176759 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 0.00000 0.00000 -0.00002 -0.00002 2.89771 R2 2.06501 0.00000 0.00000 0.00001 0.00001 2.06503 R3 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R4 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R5 2.96917 0.00000 0.00000 -0.00001 -0.00001 2.96916 R6 2.93453 0.00000 0.00000 0.00003 0.00003 2.93456 R7 2.72260 0.00000 0.00000 -0.00002 -0.00002 2.72258 R8 2.92133 0.00000 0.00000 -0.00003 -0.00003 2.92129 R9 2.08140 0.00000 0.00000 -0.00001 -0.00001 2.08139 R10 2.91297 0.00000 0.00000 0.00003 0.00003 2.91299 R11 2.90022 0.00000 0.00000 0.00000 0.00000 2.90022 R12 2.07532 0.00000 0.00000 0.00002 0.00002 2.07534 R13 2.06961 0.00000 0.00000 0.00001 0.00001 2.06961 R14 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R15 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R16 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R17 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R18 2.06839 0.00000 0.00000 0.00003 0.00003 2.06842 R19 2.07480 0.00000 0.00000 -0.00003 -0.00003 2.07476 R20 2.07387 0.00000 0.00000 0.00001 0.00001 2.07387 R21 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07589 R22 2.89886 0.00000 0.00000 -0.00001 -0.00001 2.89886 R23 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R24 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 R25 2.06869 0.00000 0.00000 -0.00001 -0.00001 2.06868 R26 1.83371 0.00000 0.00000 0.00000 0.00000 1.83371 A1 1.92714 0.00000 0.00000 -0.00004 -0.00004 1.92710 A2 1.93791 0.00000 0.00000 0.00004 0.00004 1.93795 A3 1.93464 0.00000 0.00000 -0.00001 -0.00001 1.93463 A4 1.89282 0.00000 0.00000 -0.00002 -0.00002 1.89280 A5 1.87191 0.00000 0.00000 0.00003 0.00003 1.87194 A6 1.89760 0.00000 0.00000 0.00001 0.00001 1.89760 A7 1.95417 0.00000 0.00000 0.00019 0.00019 1.95436 A8 1.92072 0.00000 0.00000 -0.00012 -0.00012 1.92060 A9 1.82200 0.00000 0.00000 -0.00004 -0.00004 1.82196 A10 1.92448 0.00000 0.00000 -0.00015 -0.00015 1.92433 A11 1.92033 0.00000 0.00000 -0.00004 -0.00004 1.92029 A12 1.91975 0.00000 0.00000 0.00018 0.00018 1.91993 A13 1.96484 0.00000 0.00000 0.00018 0.00018 1.96502 A14 1.85681 0.00000 0.00000 0.00002 0.00002 1.85684 A15 1.95527 0.00000 0.00000 -0.00015 -0.00015 1.95511 A16 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A17 1.92490 0.00000 0.00000 -0.00009 -0.00009 1.92481 A18 1.87828 0.00000 0.00000 0.00006 0.00006 1.87834 A19 2.00823 0.00000 0.00000 -0.00007 -0.00007 2.00816 A20 1.89454 0.00000 0.00000 0.00002 0.00002 1.89455 A21 1.90423 0.00000 0.00000 0.00004 0.00004 1.90426 A22 1.91525 0.00000 0.00000 -0.00002 -0.00002 1.91523 A23 1.87939 0.00000 0.00000 0.00003 0.00003 1.87942 A24 1.85629 0.00000 0.00000 0.00002 0.00002 1.85631 A25 1.92646 0.00000 0.00000 0.00002 0.00002 1.92648 A26 1.94331 0.00000 0.00000 -0.00003 -0.00003 1.94328 A27 1.96380 0.00000 0.00000 -0.00001 -0.00001 1.96378 A28 1.87538 0.00000 0.00000 0.00001 0.00001 1.87539 A29 1.87152 0.00000 0.00000 0.00001 0.00001 1.87153 A30 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A31 1.93505 0.00000 0.00000 0.00003 0.00003 1.93507 A32 1.97042 0.00000 0.00000 0.00004 0.00004 1.97046 A33 1.93770 0.00000 0.00000 -0.00010 -0.00010 1.93760 A34 1.86022 0.00000 0.00000 -0.00004 -0.00004 1.86018 A35 1.86785 0.00000 0.00000 0.00007 0.00007 1.86792 A36 1.88793 0.00000 0.00000 0.00000 0.00000 1.88793 A37 1.89930 0.00000 0.00000 0.00014 0.00014 1.89944 A38 1.89414 0.00000 0.00000 -0.00014 -0.00014 1.89400 A39 2.01434 0.00000 0.00000 0.00000 0.00000 2.01434 A40 1.84529 0.00000 0.00000 -0.00004 -0.00004 1.84526 A41 1.88517 0.00000 0.00000 0.00005 0.00005 1.88522 A42 1.91812 0.00000 0.00000 -0.00002 -0.00002 1.91810 A43 1.92643 0.00000 0.00000 0.00000 0.00000 1.92642 A44 1.96092 0.00000 0.00000 0.00000 0.00000 1.96092 A45 1.93210 0.00000 0.00000 0.00005 0.00005 1.93216 A46 1.87237 0.00000 0.00000 0.00000 0.00000 1.87237 A47 1.88882 0.00000 0.00000 0.00002 0.00002 1.88884 A48 1.88053 0.00000 0.00000 -0.00007 -0.00007 1.88046 A49 1.87670 0.00000 0.00000 0.00001 0.00001 1.87671 D1 -3.06572 0.00000 0.00000 0.00013 0.00013 -3.06558 D2 -0.91882 0.00000 0.00000 -0.00002 -0.00002 -0.91884 D3 1.14061 0.00000 0.00000 0.00011 0.00011 1.14072 D4 -0.96559 0.00000 0.00000 0.00011 0.00011 -0.96548 D5 1.18130 0.00000 0.00000 -0.00004 -0.00004 1.18126 D6 -3.04245 0.00000 0.00000 0.00009 0.00009 -3.04236 D7 1.14558 0.00000 0.00000 0.00014 0.00014 1.14572 D8 -2.99071 0.00000 0.00000 -0.00001 -0.00001 -2.99072 D9 -0.93128 0.00000 0.00000 0.00012 0.00012 -0.93116 D10 -0.78711 0.00000 0.00000 0.00198 0.00198 -0.78513 D11 1.26671 0.00000 0.00000 0.00207 0.00207 1.26877 D12 -2.96847 0.00000 0.00000 0.00207 0.00207 -2.96640 D13 -2.93187 0.00000 0.00000 0.00211 0.00211 -2.92977 D14 -0.87806 0.00000 0.00000 0.00220 0.00220 -0.87586 D15 1.16995 0.00000 0.00000 0.00220 0.00220 1.17216 D16 1.23072 0.00000 0.00000 0.00201 0.00201 1.23273 D17 -2.99865 0.00000 0.00000 0.00211 0.00211 -2.99655 D18 -0.95064 0.00000 0.00000 0.00211 0.00211 -0.94853 D19 -3.11475 0.00000 0.00000 0.00177 0.00177 -3.11298 D20 -1.11464 0.00000 0.00000 0.00173 0.00173 -1.11291 D21 1.04652 0.00000 0.00000 0.00159 0.00159 1.04812 D22 -0.95054 0.00000 0.00000 0.00182 0.00182 -0.94872 D23 1.04957 0.00000 0.00000 0.00178 0.00178 1.05136 D24 -3.07245 0.00000 0.00000 0.00164 0.00164 -3.07081 D25 1.17040 0.00000 0.00000 0.00178 0.00178 1.17218 D26 -3.11267 0.00000 0.00000 0.00174 0.00174 -3.11093 D27 -0.95151 0.00000 0.00000 0.00160 0.00160 -0.94991 D28 -3.03766 0.00000 0.00000 -0.00018 -0.00018 -3.03784 D29 1.14584 0.00000 0.00000 -0.00036 -0.00036 1.14549 D30 -0.97757 0.00000 0.00000 -0.00025 -0.00025 -0.97782 D31 -3.12615 0.00000 0.00000 -0.00008 -0.00008 -3.12623 D32 -0.97283 0.00000 0.00000 -0.00015 -0.00015 -0.97298 D33 1.04312 0.00000 0.00000 -0.00010 -0.00010 1.04302 D34 1.11624 0.00000 0.00000 -0.00020 -0.00020 1.11604 D35 -3.01363 0.00000 0.00000 -0.00027 -0.00027 -3.01390 D36 -0.99768 0.00000 0.00000 -0.00022 -0.00022 -0.99790 D37 -0.92828 0.00000 0.00000 -0.00021 -0.00021 -0.92849 D38 1.22504 0.00000 0.00000 -0.00028 -0.00028 1.22475 D39 -3.04220 0.00000 0.00000 -0.00023 -0.00023 -3.04243 D40 -2.99142 0.00000 0.00000 0.00178 0.00178 -2.98964 D41 -0.90556 0.00000 0.00000 0.00177 0.00177 -0.90378 D42 1.21791 0.00000 0.00000 0.00173 0.00173 1.21964 D43 1.08852 0.00000 0.00000 0.00172 0.00172 1.09023 D44 -3.10881 0.00000 0.00000 0.00172 0.00172 -3.10709 D45 -0.98534 0.00000 0.00000 0.00168 0.00168 -0.98367 D46 -0.95630 0.00000 0.00000 0.00176 0.00176 -0.95455 D47 1.12956 0.00000 0.00000 0.00175 0.00175 1.13131 D48 -3.03016 0.00000 0.00000 0.00172 0.00172 -3.02845 D49 -3.01741 0.00000 0.00000 -0.00020 -0.00020 -3.01761 D50 -0.93610 0.00000 0.00000 -0.00019 -0.00019 -0.93629 D51 1.17593 0.00000 0.00000 -0.00022 -0.00022 1.17571 D52 1.12351 0.00000 0.00000 -0.00015 -0.00015 1.12336 D53 -3.07837 0.00000 0.00000 -0.00014 -0.00014 -3.07852 D54 -0.96634 0.00000 0.00000 -0.00017 -0.00017 -0.96651 D55 -0.89002 0.00000 0.00000 -0.00017 -0.00017 -0.89019 D56 1.19129 0.00000 0.00000 -0.00017 -0.00017 1.19112 D57 -2.97986 0.00000 0.00000 -0.00020 -0.00020 -2.98006 D58 2.96761 0.00000 0.00000 0.00057 0.00057 2.96818 D59 -1.22657 0.00000 0.00000 0.00057 0.00057 -1.22600 D60 0.87674 0.00000 0.00000 0.00051 0.00051 0.87726 D61 0.83811 0.00000 0.00000 0.00035 0.00035 0.83846 D62 2.92711 0.00000 0.00000 0.00035 0.00035 2.92746 D63 -1.25276 0.00000 0.00000 0.00029 0.00029 -1.25247 D64 -1.16706 0.00000 0.00000 0.00037 0.00037 -1.16669 D65 0.92194 0.00000 0.00000 0.00037 0.00037 0.92231 D66 3.02526 0.00000 0.00000 0.00032 0.00032 3.02558 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007376 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-1.842954D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,25) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,27) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5712 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5529 -DE/DX = 0.0 ! ! R7 R(2,23) 1.4407 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5459 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5415 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5347 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0982 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0952 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0979 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0949 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0979 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0985 -DE/DX = 0.0 ! ! R22 R(16,19) 1.534 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0959 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0947 -DE/DX = 0.0 ! ! R26 R(23,24) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,25) 110.4172 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.0338 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.8468 -DE/DX = 0.0 ! ! A4 A(25,1,26) 108.4507 -DE/DX = 0.0 ! ! A5 A(25,1,27) 107.2526 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.7244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9658 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.0492 -DE/DX = 0.0 ! ! A9 A(1,2,23) 104.3928 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.2647 -DE/DX = 0.0 ! ! A11 A(3,2,23) 110.027 -DE/DX = 0.0 ! ! A12 A(16,2,23) 109.9938 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5768 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.3876 -DE/DX = 0.0 ! ! A15 A(2,3,12) 112.0286 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.6452 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.2886 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.6173 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.0632 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.549 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.1041 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.7359 -DE/DX = 0.0 ! ! A23 A(5,4,10) 107.6812 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.3576 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.378 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.3436 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.5172 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.4513 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.23 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.6917 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.8701 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.8968 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.022 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.5827 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.0197 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.1702 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.8221 -DE/DX = 0.0 ! ! A38 A(2,16,18) 108.5263 -DE/DX = 0.0 ! ! A39 A(2,16,19) 115.4133 -DE/DX = 0.0 ! ! A40 A(17,16,18) 105.7274 -DE/DX = 0.0 ! ! A41 A(17,16,19) 108.0123 -DE/DX = 0.0 ! ! A42 A(18,16,19) 109.9004 -DE/DX = 0.0 ! ! A43 A(16,19,20) 110.3761 -DE/DX = 0.0 ! ! A44 A(16,19,21) 112.3525 -DE/DX = 0.0 ! ! A45 A(16,19,22) 110.7013 -DE/DX = 0.0 ! ! A46 A(20,19,21) 107.2791 -DE/DX = 0.0 ! ! A47 A(20,19,22) 108.2213 -DE/DX = 0.0 ! ! A48 A(21,19,22) 107.7464 -DE/DX = 0.0 ! ! A49 A(2,23,24) 107.5268 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) -175.6526 -DE/DX = 0.0 ! ! D2 D(25,1,2,16) -52.6447 -DE/DX = 0.0 ! ! D3 D(25,1,2,23) 65.3521 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -55.3243 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 67.6835 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) -174.3197 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 65.637 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) -171.3551 -DE/DX = 0.0 ! ! D9 D(27,1,2,23) -53.3583 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -45.098 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 72.5769 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -170.0808 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) -167.9839 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -50.3089 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) 67.0334 -DE/DX = 0.0 ! ! D16 D(23,2,3,4) 70.515 -DE/DX = 0.0 ! ! D17 D(23,2,3,11) -171.8101 -DE/DX = 0.0 ! ! D18 D(23,2,3,12) -54.4678 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -178.4621 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) -63.8641 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 59.9613 -DE/DX = 0.0 ! ! D22 D(3,2,16,17) -54.4618 -DE/DX = 0.0 ! ! D23 D(3,2,16,18) 60.1362 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) -176.0384 -DE/DX = 0.0 ! ! D25 D(23,2,16,17) 67.059 -DE/DX = 0.0 ! ! D26 D(23,2,16,18) -178.3429 -DE/DX = 0.0 ! ! D27 D(23,2,16,19) -54.5175 -DE/DX = 0.0 ! ! D28 D(1,2,23,24) -174.0453 -DE/DX = 0.0 ! ! D29 D(3,2,23,24) 65.652 -DE/DX = 0.0 ! ! D30 D(16,2,23,24) -56.0106 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -179.115 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) -55.739 -DE/DX = 0.0 ! ! D33 D(2,3,4,10) 59.7664 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) 63.9557 -DE/DX = 0.0 ! ! D35 D(11,3,4,9) -172.6683 -DE/DX = 0.0 ! ! D36 D(11,3,4,10) -57.1629 -DE/DX = 0.0 ! ! D37 D(12,3,4,5) -53.1865 -DE/DX = 0.0 ! ! D38 D(12,3,4,9) 70.1895 -DE/DX = 0.0 ! ! D39 D(12,3,4,10) -174.3051 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) -171.3955 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -51.8845 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 69.7811 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) 62.3673 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) -178.1216 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) -56.456 -DE/DX = 0.0 ! ! D46 D(11,3,12,13) -54.7921 -DE/DX = 0.0 ! ! D47 D(11,3,12,14) 64.7189 -DE/DX = 0.0 ! ! D48 D(11,3,12,15) -173.6154 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -172.8849 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -53.6346 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 67.3758 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) 64.3721 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) -176.3776 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -55.3672 -DE/DX = 0.0 ! ! D55 D(10,4,5,6) -50.9944 -DE/DX = 0.0 ! ! D56 D(10,4,5,7) 68.2559 -DE/DX = 0.0 ! ! D57 D(10,4,5,8) -170.7337 -DE/DX = 0.0 ! ! D58 D(2,16,19,20) 170.0316 -DE/DX = 0.0 ! ! D59 D(2,16,19,21) -70.2773 -DE/DX = 0.0 ! ! D60 D(2,16,19,22) 50.2338 -DE/DX = 0.0 ! ! D61 D(17,16,19,20) 48.02 -DE/DX = 0.0 ! ! D62 D(17,16,19,21) 167.7111 -DE/DX = 0.0 ! ! D63 D(17,16,19,22) -71.7778 -DE/DX = 0.0 ! ! D64 D(18,16,19,20) -66.8676 -DE/DX = 0.0 ! ! D65 D(18,16,19,21) 52.8235 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:26:05 2019.