Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556863/Gau-24523.inp" -scrdir="/scratch/webmo-13362/556863/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24524. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connec tivity ---------------------------------------------------------------------- 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=2,25=1,30=1,70=2201,71=1,72=8,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=8/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=2,25=1,30=1,70=2205,71=1,72=8,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=8/2; 7//1,2,3,16; 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; ------------------------------------- C8H14O2 E-2-octenoic acid in ether C1 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 O 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 O 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 5 B14 4 A13 3 D12 0 H 4 B15 3 A14 2 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 H 2 B20 1 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.53238 B2 1.53444 B3 1.53325 B4 1.54029 B5 1.50697 B6 1.34806 B7 1.47556 B8 1.3588 B9 0.97653 B10 1.22087 B11 1.09485 B12 1.10031 B13 1.11145 B14 1.10386 B15 1.10214 B16 1.10653 B17 1.10203 B18 1.10154 B19 1.10095 B20 1.09895 B21 1.09622 B22 1.09651 B23 1.09861 A1 113.12552 A2 113.37142 A3 112.88781 A4 113.43314 A5 125.28571 A6 120.27674 A7 111.3389 A8 106.4365 A9 126.55246 A10 122.68089 A11 117.11374 A12 108.89805 A13 110.68384 A14 109.55139 A15 109.4037 A16 109.03386 A17 109.47278 A18 109.54974 A19 109.41108 A20 111.35759 A21 111.07237 A22 111.26239 D1 179.38906 D2 176.23197 D3 -178.65529 D4 -167.43033 D5 -178.05806 D6 173.67651 D7 179.95638 D8 -5.86153 D9 0.54165 D10 14.25232 D11 -57.98546 D12 57.42173 D13 -61.20558 D14 54.89288 D15 -58.63199 D16 56.97344 D17 122.13362 D18 -121.95706 D19 179.66534 D20 -60.44492 D21 59.32744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 estimate D2E/DX2 ! ! R2 R(1,22) 1.0962 estimate D2E/DX2 ! ! R3 R(1,23) 1.0965 estimate D2E/DX2 ! ! R4 R(1,24) 1.0986 estimate D2E/DX2 ! ! R5 R(2,3) 1.5344 estimate D2E/DX2 ! ! R6 R(2,20) 1.101 estimate D2E/DX2 ! ! R7 R(2,21) 1.0989 estimate D2E/DX2 ! ! R8 R(3,4) 1.5333 estimate D2E/DX2 ! ! R9 R(3,18) 1.102 estimate D2E/DX2 ! ! R10 R(3,19) 1.1015 estimate D2E/DX2 ! ! R11 R(4,5) 1.5403 estimate D2E/DX2 ! ! R12 R(4,16) 1.1021 estimate D2E/DX2 ! ! R13 R(4,17) 1.1065 estimate D2E/DX2 ! ! R14 R(5,6) 1.507 estimate D2E/DX2 ! ! R15 R(5,14) 1.1114 estimate D2E/DX2 ! ! R16 R(5,15) 1.1039 estimate D2E/DX2 ! ! R17 R(6,7) 1.3481 estimate D2E/DX2 ! ! R18 R(6,13) 1.1003 estimate D2E/DX2 ! ! R19 R(7,8) 1.4756 estimate D2E/DX2 ! ! R20 R(7,12) 1.0948 estimate D2E/DX2 ! ! R21 R(8,9) 1.3588 estimate D2E/DX2 ! ! R22 R(8,11) 1.2209 estimate D2E/DX2 ! ! R23 R(9,10) 0.9765 estimate D2E/DX2 ! ! A1 A(2,1,22) 111.3576 estimate D2E/DX2 ! ! A2 A(2,1,23) 111.0724 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.2624 estimate D2E/DX2 ! ! A4 A(22,1,23) 107.5856 estimate D2E/DX2 ! ! A5 A(22,1,24) 107.8377 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.5431 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.1255 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.5497 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.4111 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.2405 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.1813 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.0898 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3714 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.0339 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.4728 estimate D2E/DX2 ! ! A16 A(4,3,18) 109.2811 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.3713 estimate D2E/DX2 ! ! A18 A(18,3,19) 106.0488 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.8878 estimate D2E/DX2 ! ! A20 A(3,4,16) 109.5514 estimate D2E/DX2 ! ! A21 A(3,4,17) 109.4037 estimate D2E/DX2 ! ! A22 A(5,4,16) 109.7002 estimate D2E/DX2 ! ! A23 A(5,4,17) 108.828 estimate D2E/DX2 ! ! A24 A(16,4,17) 106.2498 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.4331 estimate D2E/DX2 ! ! A26 A(4,5,14) 108.8981 estimate D2E/DX2 ! ! A27 A(4,5,15) 110.6838 estimate D2E/DX2 ! ! A28 A(6,5,14) 108.2999 estimate D2E/DX2 ! ! A29 A(6,5,15) 109.7904 estimate D2E/DX2 ! ! A30 A(14,5,15) 105.3882 estimate D2E/DX2 ! ! A31 A(5,6,7) 125.2857 estimate D2E/DX2 ! ! A32 A(5,6,13) 117.1137 estimate D2E/DX2 ! ! A33 A(7,6,13) 117.5803 estimate D2E/DX2 ! ! A34 A(6,7,8) 120.2767 estimate D2E/DX2 ! ! A35 A(6,7,12) 122.6809 estimate D2E/DX2 ! ! A36 A(8,7,12) 117.0284 estimate D2E/DX2 ! ! A37 A(7,8,9) 111.3389 estimate D2E/DX2 ! ! A38 A(7,8,11) 126.5525 estimate D2E/DX2 ! ! A39 A(9,8,11) 122.107 estimate D2E/DX2 ! ! A40 A(8,9,10) 106.4365 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 179.6653 estimate D2E/DX2 ! ! D2 D(22,1,2,20) -58.201 estimate D2E/DX2 ! ! D3 D(22,1,2,21) 57.7083 estimate D2E/DX2 ! ! D4 D(23,1,2,3) -60.4449 estimate D2E/DX2 ! ! D5 D(23,1,2,20) 61.6887 estimate D2E/DX2 ! ! D6 D(23,1,2,21) 177.598 estimate D2E/DX2 ! ! D7 D(24,1,2,3) 59.3274 estimate D2E/DX2 ! ! D8 D(24,1,2,20) -178.5389 estimate D2E/DX2 ! ! D9 D(24,1,2,21) -62.6296 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.3891 estimate D2E/DX2 ! ! D11 D(1,2,3,18) -58.632 estimate D2E/DX2 ! ! D12 D(1,2,3,19) 56.9734 estimate D2E/DX2 ! ! D13 D(20,2,3,4) 57.0827 estimate D2E/DX2 ! ! D14 D(20,2,3,18) 179.0616 estimate D2E/DX2 ! ! D15 D(20,2,3,19) -65.3329 estimate D2E/DX2 ! ! D16 D(21,2,3,4) -58.5253 estimate D2E/DX2 ! ! D17 D(21,2,3,18) 63.4537 estimate D2E/DX2 ! ! D18 D(21,2,3,19) 179.0591 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 176.232 estimate D2E/DX2 ! ! D20 D(2,3,4,16) -61.2056 estimate D2E/DX2 ! ! D21 D(2,3,4,17) 54.8929 estimate D2E/DX2 ! ! D22 D(18,3,4,5) 54.391 estimate D2E/DX2 ! ! D23 D(18,3,4,16) 176.9534 estimate D2E/DX2 ! ! D24 D(18,3,4,17) -66.9481 estimate D2E/DX2 ! ! D25 D(19,3,4,5) -61.2961 estimate D2E/DX2 ! ! D26 D(19,3,4,16) 61.2664 estimate D2E/DX2 ! ! D27 D(19,3,4,17) 177.3648 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -178.6553 estimate D2E/DX2 ! ! D29 D(3,4,5,14) -57.9855 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 57.4217 estimate D2E/DX2 ! ! D31 D(16,4,5,6) 58.8655 estimate D2E/DX2 ! ! D32 D(16,4,5,14) 179.5353 estimate D2E/DX2 ! ! D33 D(16,4,5,15) -65.0575 estimate D2E/DX2 ! ! D34 D(17,4,5,6) -56.9906 estimate D2E/DX2 ! ! D35 D(17,4,5,14) 63.6792 estimate D2E/DX2 ! ! D36 D(17,4,5,15) 179.0864 estimate D2E/DX2 ! ! D37 D(4,5,6,7) -167.4303 estimate D2E/DX2 ! ! D38 D(4,5,6,13) 14.2523 estimate D2E/DX2 ! ! D39 D(14,5,6,7) 71.5627 estimate D2E/DX2 ! ! D40 D(14,5,6,13) -106.7547 estimate D2E/DX2 ! ! D41 D(15,5,6,7) -43.0221 estimate D2E/DX2 ! ! D42 D(15,5,6,13) 138.6606 estimate D2E/DX2 ! ! D43 D(5,6,7,8) -178.0581 estimate D2E/DX2 ! ! D44 D(5,6,7,12) 0.5416 estimate D2E/DX2 ! ! D45 D(13,6,7,8) 0.2522 estimate D2E/DX2 ! ! D46 D(13,6,7,12) 178.8519 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 173.6765 estimate D2E/DX2 ! ! D48 D(6,7,8,11) -5.8615 estimate D2E/DX2 ! ! D49 D(12,7,8,9) -5.0004 estimate D2E/DX2 ! ! D50 D(12,7,8,11) 175.4616 estimate D2E/DX2 ! ! D51 D(7,8,9,10) 179.9564 estimate D2E/DX2 ! ! D52 D(11,8,9,10) -0.4817 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 125 maximum allowed number of steps= 144. 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 1.532378 3 6 0 1.411141 0.000000 2.135023 4 6 0 1.417753 0.015007 3.668186 5 6 0 2.835876 -0.078367 4.262081 6 6 0 2.854560 -0.097001 5.768816 7 6 0 3.950741 0.067181 6.536086 8 6 0 3.848980 -0.013907 8.005897 9 8 0 5.074626 0.039602 8.590085 10 1 0 4.924416 -0.018475 9.553239 11 8 0 2.823242 -0.124260 8.658734 12 1 0 4.946342 0.241161 6.115133 13 1 0 1.898687 -0.286229 6.279883 14 1 0 3.319048 -1.009763 3.895535 15 1 0 3.469200 0.745907 3.890618 16 1 0 0.922906 0.930859 4.030211 17 1 0 0.815547 -0.832618 4.046714 18 1 0 1.954643 -0.889515 1.777471 19 1 0 1.971149 0.870724 1.758696 20 1 0 -0.551833 0.878551 1.900783 21 1 0 -0.548592 -0.879396 1.897605 22 1 0 -1.020922 -0.005963 -0.399231 23 1 0 0.504693 0.890045 -0.394245 24 1 0 0.522288 -0.880593 -0.398401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532378 0.000000 3 C 2.559227 1.534438 0.000000 4 C 3.932663 2.563577 1.533251 0.000000 5 C 5.119929 3.936955 2.561325 1.540293 0.000000 6 C 6.437170 5.109338 3.911178 2.547470 1.506965 7 C 7.637623 6.375732 5.081676 3.826695 2.536770 8 C 8.883087 7.531354 6.356919 4.972669 3.879007 9 O 9.977122 8.692792 7.422298 6.131755 4.874170 10 H 10.747772 9.411931 8.208128 6.850668 5.688755 11 O 9.108228 7.666231 6.675948 5.186556 4.396911 12 H 7.868882 6.747304 5.328891 4.299957 2.826653 13 H 6.566877 5.121108 4.183239 2.672639 2.234514 14 H 5.216406 4.197644 2.785522 2.171811 1.111445 15 H 5.265798 4.260636 2.806082 2.189092 1.103862 16 H 4.238025 2.820891 2.167167 1.102144 2.175260 17 H 4.211207 2.771328 2.168536 1.106528 2.167258 18 H 2.787699 2.161466 1.102032 2.163612 2.758228 19 H 2.781475 2.166751 1.101541 2.164405 2.813443 20 H 2.165490 1.100951 2.163328 2.783647 4.238866 21 H 2.162220 1.098946 2.161078 2.793104 4.205594 22 H 1.096222 2.184818 3.512465 4.742516 6.050452 23 H 1.096506 2.181461 2.830376 4.254729 5.296566 24 H 1.098613 2.185436 2.825551 4.259235 5.264632 6 7 8 9 10 6 C 0.000000 7 C 1.348062 0.000000 8 C 2.449553 1.475560 0.000000 9 O 3.592619 2.341536 1.358803 0.000000 10 H 4.314201 3.171529 1.884370 0.976525 0.000000 11 O 2.890217 2.411129 1.220866 2.258383 2.286102 12 H 2.147054 1.094848 2.200966 2.486458 3.447966 13 H 1.100314 2.097966 2.618574 3.940785 4.465601 14 H 2.134962 2.920848 4.262351 5.120744 5.964015 15 H 2.148465 2.773274 4.202032 5.016099 5.896373 16 H 2.794733 4.024069 5.025990 6.230856 6.886012 17 H 2.768455 4.103175 5.054417 6.288302 6.918631 18 H 4.167585 5.248246 6.568752 7.550448 8.369040 19 H 4.218763 5.233346 6.583034 7.549186 8.382563 20 H 5.245654 6.512873 7.578658 8.781095 9.452726 21 H 5.213430 6.531118 7.576209 8.789450 9.450065 22 H 7.285084 8.533545 9.714020 10.861196 11.593052 23 H 6.669292 7.783433 9.086461 10.115618 10.922994 24 H 6.639885 7.793565 9.080212 10.117481 10.915911 11 12 13 14 15 11 O 0.000000 12 H 3.333316 0.000000 13 H 2.557337 3.097335 0.000000 14 H 4.870114 3.023162 2.868108 0.000000 15 H 4.889723 2.717570 3.039803 1.762086 0.000000 16 H 5.113490 4.583735 2.737604 3.086365 2.556816 17 H 5.079699 4.742871 2.541412 2.514310 3.091598 18 H 6.977956 5.389249 4.542995 2.522351 3.071461 19 H 7.023288 5.312877 4.667432 3.149467 2.608606 20 H 7.620148 6.956790 5.151531 4.746418 4.488400 21 H 7.592915 7.016943 5.054244 4.355153 4.770363 22 H 9.840646 8.837774 7.294739 6.187727 6.255342 23 H 9.400049 7.907041 6.918875 5.471021 5.212401 24 H 9.375400 7.953409 6.844503 5.126055 5.452107 16 17 18 19 20 16 H 0.000000 17 H 1.766819 0.000000 18 H 3.074587 2.539733 0.000000 19 H 2.502441 3.077632 1.760416 0.000000 20 H 2.590763 3.066406 3.069802 2.526992 0.000000 21 H 3.160750 2.545925 2.506137 3.071044 1.757953 22 H 4.927074 4.880820 3.791132 3.791797 2.508481 23 H 4.444365 4.773502 3.159990 2.605000 2.526566 24 H 4.801506 4.455036 2.605022 3.133589 3.087810 21 22 23 24 21 H 0.000000 22 H 2.502286 0.000000 23 H 3.081057 1.769282 0.000000 24 H 2.533462 1.773831 1.770730 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.337033 -0.106610 -0.002396 2 6 0 -3.976590 0.597378 -0.044565 3 6 0 -2.792117 -0.376717 0.007021 4 6 0 -1.427967 0.320937 -0.049835 5 6 0 -0.247843 -0.658180 0.095559 6 6 0 1.098473 0.018500 0.073604 7 6 0 2.283785 -0.609879 -0.058484 8 6 0 3.542026 0.160080 -0.022885 9 8 0 4.624625 -0.661028 -0.033178 10 1 0 5.410709 -0.082161 -0.008952 11 8 0 3.649784 1.375433 0.019780 12 1 0 2.367884 -1.695520 -0.172516 13 1 0 1.112695 1.111169 0.202298 14 1 0 -0.348843 -1.203159 1.058942 15 1 0 -0.287970 -1.436057 -0.686623 16 1 0 -1.336321 0.875052 -0.998138 17 1 0 -1.367196 1.075772 0.756971 18 1 0 -2.857458 -0.973372 0.931255 19 1 0 -2.870405 -1.094416 -0.824948 20 1 0 -3.905423 1.207013 -0.958553 21 1 0 -3.902883 1.300339 0.796919 22 1 0 -6.161312 0.615344 -0.034774 23 1 0 -5.456729 -0.784578 -0.855834 24 1 0 -5.448422 -0.703720 0.913029 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3754911 0.3114294 0.2998367 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 486.8757761431 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.99D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10830000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1306 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1299 1262. Error on total polarization charges = 0.00721 SCF Done: E(RB3LYP) = -463.739638883 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19271 -19.13412 -10.31959 -10.21423 -10.19816 Alpha occ. eigenvalues -- -10.19621 -10.18510 -10.17914 -10.17863 -10.17152 Alpha occ. eigenvalues -- -1.09870 -1.00735 -0.81886 -0.78973 -0.74857 Alpha occ. eigenvalues -- -0.69350 -0.64166 -0.59812 -0.57694 -0.54797 Alpha occ. eigenvalues -- -0.50102 -0.48015 -0.47593 -0.44374 -0.44014 Alpha occ. eigenvalues -- -0.43499 -0.41798 -0.40550 -0.39214 -0.38501 Alpha occ. eigenvalues -- -0.37235 -0.35005 -0.34151 -0.32851 -0.32213 Alpha occ. eigenvalues -- -0.31767 -0.31695 -0.27627 -0.26611 Alpha virt. eigenvalues -- -0.04436 0.08131 0.08933 0.09131 0.11196 Alpha virt. eigenvalues -- 0.11592 0.12385 0.14063 0.14392 0.16511 Alpha virt. eigenvalues -- 0.17031 0.18347 0.18902 0.19677 0.20155 Alpha virt. eigenvalues -- 0.20807 0.21391 0.23787 0.24538 0.27069 Alpha virt. eigenvalues -- 0.27435 0.29674 0.31084 0.36854 0.39623 Alpha virt. eigenvalues -- 0.49694 0.51511 0.52282 0.52358 0.55366 Alpha virt. eigenvalues -- 0.55981 0.57393 0.58919 0.59355 0.60729 Alpha virt. eigenvalues -- 0.63670 0.64256 0.65178 0.66430 0.67860 Alpha virt. eigenvalues -- 0.69311 0.71483 0.75383 0.75847 0.77580 Alpha virt. eigenvalues -- 0.80742 0.81186 0.81663 0.84346 0.85131 Alpha virt. eigenvalues -- 0.85818 0.87860 0.88386 0.89999 0.91512 Alpha virt. eigenvalues -- 0.91943 0.92383 0.92865 0.93470 0.94433 Alpha virt. eigenvalues -- 0.95402 0.95940 0.96962 0.98318 1.01395 Alpha virt. eigenvalues -- 1.03194 1.03631 1.07766 1.12099 1.15859 Alpha virt. eigenvalues -- 1.22371 1.22837 1.31622 1.33415 1.35019 Alpha virt. eigenvalues -- 1.36785 1.40368 1.44165 1.47639 1.50091 Alpha virt. eigenvalues -- 1.53839 1.57642 1.59059 1.70018 1.71204 Alpha virt. eigenvalues -- 1.72076 1.74533 1.78032 1.79990 1.81486 Alpha virt. eigenvalues -- 1.83270 1.86498 1.89266 1.90918 1.92899 Alpha virt. eigenvalues -- 1.93916 1.94390 1.95776 1.99187 1.99462 Alpha virt. eigenvalues -- 2.00279 2.05725 2.06295 2.08434 2.13695 Alpha virt. eigenvalues -- 2.16195 2.19887 2.23801 2.25974 2.26851 Alpha virt. eigenvalues -- 2.30515 2.37239 2.37862 2.40708 2.42981 Alpha virt. eigenvalues -- 2.45416 2.46156 2.53534 2.58256 2.62154 Alpha virt. eigenvalues -- 2.67029 2.67822 2.72312 2.76916 2.79206 Alpha virt. eigenvalues -- 2.88405 2.92285 3.07404 3.15106 3.82341 Alpha virt. eigenvalues -- 4.06930 4.12519 4.17808 4.24663 4.29922 Alpha virt. eigenvalues -- 4.34517 4.42734 4.50018 4.57861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068396 0.371355 -0.042153 0.003498 -0.000113 0.000001 2 C 0.371355 4.951278 0.385842 -0.034753 0.003180 -0.000093 3 C -0.042153 0.385842 4.985096 0.374274 -0.035043 0.002907 4 C 0.003498 -0.034753 0.374274 4.999923 0.361980 -0.028382 5 C -0.000113 0.003180 -0.035043 0.361980 5.077444 0.340515 6 C 0.000001 -0.000093 0.002907 -0.028382 0.340515 4.931088 7 C -0.000000 0.000001 -0.000118 0.002394 -0.029294 0.584159 8 C 0.000000 -0.000000 0.000001 -0.000126 0.004453 -0.016589 9 O -0.000000 0.000000 -0.000000 0.000000 -0.000044 0.003648 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000359 11 O -0.000000 0.000000 0.000000 -0.000001 0.000461 0.001748 12 H 0.000000 0.000000 0.000001 0.000087 -0.005175 -0.046680 13 H 0.000000 -0.000003 0.000132 -0.002709 -0.051927 0.366772 14 H -0.000000 0.000005 -0.003691 -0.037792 0.364868 -0.031903 15 H 0.000002 -0.000000 -0.002354 -0.035663 0.369099 -0.035876 16 H 0.000003 -0.003030 -0.036889 0.374637 -0.040458 -0.000997 17 H 0.000051 -0.003540 -0.039595 0.375597 -0.041056 -0.002257 18 H -0.002808 -0.039964 0.373889 -0.040768 -0.003653 0.000098 19 H -0.002855 -0.039610 0.372474 -0.037819 -0.003187 0.000064 20 H -0.038012 0.377158 -0.040353 -0.003395 0.000047 0.000002 21 H -0.038360 0.377411 -0.039801 -0.003855 0.000023 0.000001 22 H 0.372111 -0.027222 0.004084 -0.000128 0.000001 -0.000000 23 H 0.377617 -0.034618 -0.004546 0.000031 0.000000 0.000000 24 H 0.377447 -0.034447 -0.004576 0.000040 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000118 0.000001 -0.000000 0.000000 0.000000 0.000001 4 C 0.002394 -0.000126 0.000000 -0.000000 -0.000001 0.000087 5 C -0.029294 0.004453 -0.000044 0.000002 0.000461 -0.005175 6 C 0.584159 -0.016589 0.003648 -0.000359 0.001748 -0.046680 7 C 5.158180 0.349695 -0.082576 0.010317 -0.096950 0.352455 8 C 0.349695 4.282436 0.273026 -0.007134 0.584764 -0.028520 9 O -0.082576 0.273026 8.263040 0.219281 -0.089281 0.001960 10 H 0.010317 -0.007134 0.219281 0.346076 0.010806 -0.000398 11 O -0.096950 0.584764 -0.089281 0.010806 8.087498 0.002742 12 H 0.352455 -0.028520 0.001960 -0.000398 0.002742 0.559350 13 H -0.050601 -0.007424 0.000355 -0.000028 0.012153 0.005126 14 H -0.006714 -0.000167 0.000002 -0.000000 0.000001 0.000799 15 H -0.004590 -0.000005 0.000000 0.000000 0.000000 0.002674 16 H 0.000117 -0.000004 0.000000 -0.000000 -0.000002 0.000005 17 H 0.000353 -0.000002 -0.000000 0.000000 -0.000002 0.000006 18 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000002 0.000003 0.000051 -0.002808 2 C -0.000003 0.000005 -0.000000 -0.003030 -0.003540 -0.039964 3 C 0.000132 -0.003691 -0.002354 -0.036889 -0.039595 0.373889 4 C -0.002709 -0.037792 -0.035663 0.374637 0.375597 -0.040768 5 C -0.051927 0.364868 0.369099 -0.040458 -0.041056 -0.003653 6 C 0.366772 -0.031903 -0.035876 -0.000997 -0.002257 0.000098 7 C -0.050601 -0.006714 -0.004590 0.000117 0.000353 -0.000002 8 C -0.007424 -0.000167 -0.000005 -0.000004 -0.000002 -0.000000 9 O 0.000355 0.000002 0.000000 0.000000 -0.000000 0.000000 10 H -0.000028 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 O 0.012153 0.000001 0.000000 -0.000002 -0.000002 -0.000000 12 H 0.005126 0.000799 0.002674 0.000005 0.000006 0.000000 13 H 0.550764 0.002684 0.003818 0.001077 0.003238 0.000010 14 H 0.002684 0.570940 -0.032159 0.005306 -0.004936 0.005489 15 H 0.003818 -0.032159 0.567262 -0.004445 0.005101 -0.000490 16 H 0.001077 0.005306 -0.004445 0.596483 -0.038531 0.005651 17 H 0.003238 -0.004936 0.005101 -0.038531 0.600676 -0.004766 18 H 0.000010 0.005489 -0.000490 0.005651 -0.004766 0.611902 19 H 0.000009 -0.000445 0.004365 -0.005664 0.005626 -0.040119 20 H 0.000001 0.000006 0.000002 0.004610 -0.000456 0.005858 21 H -0.000000 0.000005 0.000005 -0.000397 0.005169 -0.005554 22 H -0.000000 0.000000 0.000000 0.000002 0.000001 -0.000038 23 H -0.000000 0.000000 -0.000001 0.000004 0.000007 -0.000381 24 H -0.000000 -0.000002 0.000000 0.000005 0.000003 0.004793 19 20 21 22 23 24 1 C -0.002855 -0.038012 -0.038360 0.372111 0.377617 0.377447 2 C -0.039610 0.377158 0.377411 -0.027222 -0.034618 -0.034447 3 C 0.372474 -0.040353 -0.039801 0.004084 -0.004546 -0.004576 4 C -0.037819 -0.003395 -0.003855 -0.000128 0.000031 0.000040 5 C -0.003187 0.000047 0.000023 0.000001 0.000000 0.000001 6 C 0.000064 0.000002 0.000001 -0.000000 0.000000 0.000000 7 C 0.000005 -0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 9 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000009 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000445 0.000006 0.000005 0.000000 0.000000 -0.000002 15 H 0.004365 0.000002 0.000005 0.000000 -0.000001 0.000000 16 H -0.005664 0.004610 -0.000397 0.000002 0.000004 0.000005 17 H 0.005626 -0.000456 0.005169 0.000001 0.000007 0.000003 18 H -0.040119 0.005858 -0.005554 -0.000038 -0.000381 0.004793 19 H 0.610019 -0.005201 0.005813 -0.000029 0.004796 -0.000386 20 H -0.005201 0.608274 -0.039659 -0.002621 -0.004534 0.005159 21 H 0.005813 -0.039659 0.607476 -0.002773 0.005213 -0.004380 22 H -0.000029 -0.002621 -0.002773 0.574627 -0.031177 -0.030858 23 H 0.004796 -0.004534 0.005213 -0.031177 0.576870 -0.032684 24 H -0.000386 0.005159 -0.004380 -0.030858 -0.032684 0.577063 Mulliken charges: 1 1 C -0.446179 2 C -0.248950 3 C -0.249581 4 C -0.267070 5 C -0.312126 6 C -0.067868 7 C -0.186832 8 C 0.565595 9 O -0.589412 10 H 0.421436 11 O -0.513937 12 H 0.155568 13 H 0.166554 14 H 0.167702 15 H 0.163256 16 H 0.142515 17 H 0.139311 18 H 0.130852 19 H 0.132144 20 H 0.133115 21 H 0.133662 22 H 0.144020 23 H 0.143404 24 H 0.142821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015934 2 C 0.017827 3 C 0.013415 4 C 0.014756 5 C 0.018833 6 C 0.098686 7 C -0.031264 8 C 0.565595 9 O -0.167976 11 O -0.513937 Electronic spatial extent (au): = 3540.0457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5712 Y= -1.6720 Z= 0.0693 Tot= 2.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9223 YY= -65.5345 ZZ= -61.4572 XY= -4.5809 XZ= -0.1176 YZ= 0.1799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0490 YY= -3.5631 ZZ= 0.5141 XY= -4.5809 XZ= -0.1176 YZ= 0.1799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.1553 YYY= -5.2435 ZZZ= 0.2586 XYY= -7.8831 XXY= -6.7885 XXZ= -0.6047 XZZ= 8.8473 YZZ= 0.7365 YYZ= -0.3337 XYZ= -0.0892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3718.0852 YYYY= -260.9631 ZZZZ= -94.6882 XXXY= -18.6104 XXXZ= 0.6442 YYYX= -18.3583 YYYZ= 1.9303 ZZZX= -0.3863 ZZZY= -0.5638 XXYY= -826.7772 XXZZ= -715.0830 YYZZ= -56.0430 XXYZ= -0.9141 YYXZ= -0.8040 ZZXY= 5.8206 N-N= 4.868757761431D+02 E-N=-2.052669506918D+03 KE= 4.592275008900D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000045315 -0.000244755 -0.000089694 2 6 -0.000105485 0.001068845 0.000035680 3 6 0.000263180 -0.000604414 -0.000342919 4 6 -0.000136973 -0.001624747 0.001563228 5 6 0.001889607 -0.003285953 -0.001825662 6 6 0.002448163 -0.000144049 0.004572276 7 6 -0.003906563 -0.000167648 -0.004338327 8 6 -0.000724688 -0.000698810 0.000743288 9 8 -0.000876660 0.000685110 0.000744311 10 1 0.000141828 -0.000039979 -0.000520010 11 8 0.002448556 0.000133624 -0.001324700 12 1 -0.005502701 -0.000715108 0.001472746 13 1 0.006276155 0.001233436 -0.002283535 14 1 -0.003099361 0.005118848 0.001664669 15 1 -0.002174314 -0.002447448 0.000947319 16 1 0.001195816 -0.001625408 -0.000346319 17 1 0.002450878 0.003411167 -0.001327781 18 1 -0.000401742 0.000849947 0.000454188 19 1 -0.000574506 -0.000693053 0.000272623 20 1 0.000477066 -0.000793206 -0.000548027 21 1 0.000031350 -0.000067745 0.000239422 22 1 0.000146450 -0.000274245 -0.000004355 23 1 0.000309590 0.000224118 -0.000216480 24 1 -0.000620960 0.000701474 0.000458059 ------------------------------------------------------------------- Cartesian Forces: Max 0.006276155 RMS 0.001880010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008784725 RMS 0.001530787 Search for a local minimum. Step number 1 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00310 0.00326 0.00338 0.00674 Eigenvalues --- 0.01089 0.01445 0.01520 0.01981 0.02237 Eigenvalues --- 0.02776 0.03410 0.03428 0.03438 0.03891 Eigenvalues --- 0.04760 0.04773 0.04782 0.05303 0.05440 Eigenvalues --- 0.05483 0.08345 0.08412 0.08450 0.09567 Eigenvalues --- 0.12223 0.12265 0.12294 0.12966 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21899 0.21900 0.21903 0.21909 0.22001 Eigenvalues --- 0.22001 0.25000 0.25000 0.28493 0.29017 Eigenvalues --- 0.29125 0.29205 0.31657 0.32448 0.32970 Eigenvalues --- 0.33259 0.33446 0.33458 0.33512 0.33577 Eigenvalues --- 0.33647 0.33799 0.33836 0.34071 0.34103 Eigenvalues --- 0.34258 0.35083 0.52066 0.53190 0.55436 Eigenvalues --- 0.95000 RFO step: Lambda=-1.19511776D-03 EMin= 2.32949507D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07610731 RMS(Int)= 0.00249387 Iteration 2 RMS(Cart)= 0.00387434 RMS(Int)= 0.00003257 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00003221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89577 -0.00014 0.00000 -0.00049 -0.00049 2.89528 R2 2.07156 -0.00013 0.00000 -0.00039 -0.00039 2.07117 R3 2.07210 0.00040 0.00000 0.00118 0.00118 2.07328 R4 2.07608 -0.00102 0.00000 -0.00301 -0.00301 2.07307 R5 2.89967 -0.00022 0.00000 -0.00075 -0.00075 2.89892 R6 2.08050 -0.00106 0.00000 -0.00314 -0.00314 2.07736 R7 2.07671 0.00012 0.00000 0.00035 0.00035 2.07705 R8 2.89742 -0.00025 0.00000 -0.00086 -0.00086 2.89657 R9 2.08254 -0.00103 0.00000 -0.00307 -0.00307 2.07947 R10 2.08161 -0.00093 0.00000 -0.00277 -0.00277 2.07884 R11 2.91073 -0.00288 0.00000 -0.01008 -0.01008 2.90066 R12 2.08275 -0.00200 0.00000 -0.00596 -0.00596 2.07679 R13 2.09104 -0.00440 0.00000 -0.01330 -0.01330 2.07773 R14 2.84775 -0.00093 0.00000 -0.00292 -0.00292 2.84484 R15 2.10033 -0.00619 0.00000 -0.01900 -0.01900 2.08133 R16 2.08600 -0.00339 0.00000 -0.01017 -0.01017 2.07583 R17 2.54747 -0.00878 0.00000 -0.01581 -0.01581 2.53165 R18 2.07929 -0.00672 0.00000 -0.01991 -0.01991 2.05938 R19 2.78840 -0.00042 0.00000 -0.00120 -0.00120 2.78720 R20 2.06896 -0.00569 0.00000 -0.01654 -0.01654 2.05243 R21 2.56777 -0.00054 0.00000 -0.00102 -0.00102 2.56674 R22 2.30710 -0.00278 0.00000 -0.00292 -0.00292 2.30419 R23 1.84537 -0.00053 0.00000 -0.00102 -0.00102 1.84435 A1 1.94356 0.00009 0.00000 0.00061 0.00061 1.94416 A2 1.93858 0.00019 0.00000 0.00204 0.00204 1.94062 A3 1.94190 -0.00024 0.00000 -0.00239 -0.00239 1.93950 A4 1.87772 0.00004 0.00000 0.00197 0.00196 1.87969 A5 1.88212 -0.00010 0.00000 -0.00222 -0.00222 1.87990 A6 1.87698 0.00001 0.00000 -0.00000 -0.00000 1.87698 A7 1.97441 0.00014 0.00000 0.00067 0.00067 1.97508 A8 1.91200 -0.00023 0.00000 -0.00216 -0.00215 1.90985 A9 1.90958 0.00015 0.00000 0.00194 0.00194 1.91152 A10 1.90661 0.00009 0.00000 0.00032 0.00032 1.90693 A11 1.90557 -0.00019 0.00000 -0.00089 -0.00089 1.90469 A12 1.85162 0.00003 0.00000 0.00008 0.00008 1.85170 A13 1.97870 0.00035 0.00000 0.00167 0.00167 1.98037 A14 1.90300 0.00021 0.00000 0.00408 0.00407 1.90707 A15 1.91066 -0.00039 0.00000 -0.00445 -0.00444 1.90622 A16 1.90732 -0.00024 0.00000 0.00025 0.00024 1.90756 A17 1.90889 -0.00001 0.00000 -0.00158 -0.00158 1.90731 A18 1.85090 0.00006 0.00000 -0.00006 -0.00006 1.85084 A19 1.97026 0.00075 0.00000 0.00373 0.00372 1.97398 A20 1.91203 0.00001 0.00000 -0.00072 -0.00071 1.91132 A21 1.90945 -0.00010 0.00000 0.00331 0.00329 1.91275 A22 1.91463 -0.00072 0.00000 -0.00795 -0.00795 1.90668 A23 1.89941 -0.00010 0.00000 0.00198 0.00196 1.90137 A24 1.85441 0.00012 0.00000 -0.00055 -0.00054 1.85386 A25 1.97978 0.00079 0.00000 0.00364 0.00360 1.98338 A26 1.90063 -0.00009 0.00000 0.00332 0.00327 1.90390 A27 1.93180 -0.00097 0.00000 -0.01126 -0.01127 1.92053 A28 1.89019 0.00012 0.00000 0.00737 0.00733 1.89752 A29 1.91620 -0.00010 0.00000 -0.00361 -0.00362 1.91259 A30 1.83937 0.00023 0.00000 0.00088 0.00090 1.84027 A31 2.18665 0.00064 0.00000 0.00302 0.00292 2.18957 A32 2.04402 0.00066 0.00000 0.00480 0.00470 2.04872 A33 2.05216 -0.00128 0.00000 -0.00716 -0.00727 2.04490 A34 2.09923 0.00189 0.00000 0.00861 0.00857 2.10780 A35 2.14119 -0.00174 0.00000 -0.00906 -0.00910 2.13209 A36 2.04253 -0.00015 0.00000 0.00078 0.00075 2.04328 A37 1.94323 0.00059 0.00000 0.00243 0.00230 1.94553 A38 2.20876 -0.00007 0.00000 -0.00021 -0.00035 2.20841 A39 2.13117 -0.00052 0.00000 -0.00200 -0.00213 2.12903 A40 1.85767 0.00010 0.00000 0.00061 0.00061 1.85828 D1 3.13575 -0.00017 0.00000 0.00055 0.00055 3.13630 D2 -1.01580 -0.00013 0.00000 -0.00014 -0.00014 -1.01594 D3 1.00720 -0.00013 0.00000 -0.00017 -0.00017 1.00703 D4 -1.05496 0.00007 0.00000 0.00482 0.00482 -1.05014 D5 1.07667 0.00011 0.00000 0.00413 0.00413 1.08080 D6 3.09967 0.00011 0.00000 0.00411 0.00411 3.10378 D7 1.03546 0.00006 0.00000 0.00459 0.00459 1.04005 D8 -3.11609 0.00010 0.00000 0.00389 0.00389 -3.11220 D9 -1.09309 0.00009 0.00000 0.00387 0.00387 -1.08923 D10 3.13093 -0.00012 0.00000 -0.00053 -0.00053 3.13039 D11 -1.02332 -0.00005 0.00000 0.00388 0.00388 -1.01944 D12 0.99437 -0.00007 0.00000 0.00362 0.00362 0.99799 D13 0.99628 0.00001 0.00000 0.00154 0.00154 0.99782 D14 3.12522 0.00009 0.00000 0.00596 0.00596 3.13118 D15 -1.14027 0.00007 0.00000 0.00570 0.00570 -1.13458 D16 -1.02146 0.00003 0.00000 0.00176 0.00176 -1.01970 D17 1.10748 0.00011 0.00000 0.00617 0.00618 1.11365 D18 3.12517 0.00009 0.00000 0.00592 0.00591 3.13108 D19 3.07583 0.00057 0.00000 0.03886 0.03886 3.11469 D20 -1.06824 0.00017 0.00000 0.03068 0.03068 -1.03756 D21 0.95806 0.00026 0.00000 0.03149 0.03149 0.98955 D22 0.94930 0.00023 0.00000 0.03230 0.03230 0.98161 D23 3.08842 -0.00016 0.00000 0.02412 0.02412 3.11254 D24 -1.16847 -0.00007 0.00000 0.02494 0.02493 -1.14353 D25 -1.06982 0.00030 0.00000 0.03311 0.03312 -1.03670 D26 1.06930 -0.00010 0.00000 0.02493 0.02493 1.09423 D27 3.09560 -0.00001 0.00000 0.02575 0.02575 3.12135 D28 -3.11812 -0.00041 0.00000 -0.01667 -0.01667 -3.13480 D29 -1.01204 0.00020 0.00000 -0.00258 -0.00257 -1.01461 D30 1.00220 -0.00012 0.00000 -0.00588 -0.00589 0.99631 D31 1.02740 -0.00042 0.00000 -0.01254 -0.01253 1.01486 D32 3.13348 0.00018 0.00000 0.00156 0.00156 3.13505 D33 -1.13547 -0.00013 0.00000 -0.00174 -0.00175 -1.13721 D34 -0.99467 -0.00011 0.00000 -0.00860 -0.00860 -1.00328 D35 1.11141 0.00050 0.00000 0.00549 0.00550 1.11691 D36 3.12565 0.00018 0.00000 0.00219 0.00218 3.12783 D37 -2.92221 0.00120 0.00000 0.09418 0.09423 -2.82798 D38 0.24875 0.00077 0.00000 0.06692 0.06690 0.31565 D39 1.24900 0.00072 0.00000 0.08244 0.08246 1.33146 D40 -1.86322 0.00028 0.00000 0.05518 0.05513 -1.80809 D41 -0.75088 0.00044 0.00000 0.07927 0.07930 -0.67157 D42 2.42008 -0.00000 0.00000 0.05201 0.05198 2.47206 D43 -3.10770 -0.00011 0.00000 -0.01159 -0.01151 -3.11921 D44 0.00945 0.00026 0.00000 0.00542 0.00545 0.01490 D45 0.00440 0.00036 0.00000 0.01596 0.01594 0.02034 D46 3.12155 0.00073 0.00000 0.03298 0.03290 -3.12873 D47 3.03123 0.00088 0.00000 0.06262 0.06265 3.09388 D48 -0.10230 0.00041 0.00000 0.03254 0.03257 -0.06974 D49 -0.08727 0.00055 0.00000 0.04669 0.04666 -0.04061 D50 3.06238 0.00008 0.00000 0.01661 0.01658 3.07896 D51 3.14083 -0.00016 0.00000 -0.01148 -0.01146 3.12937 D52 -0.00841 0.00029 0.00000 0.01705 0.01704 0.00864 Item Value Threshold Converged? Maximum Force 0.008785 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.349188 0.001800 NO RMS Displacement 0.076469 0.001200 NO Predicted change in Energy=-6.294036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001609 0.060620 0.005012 2 6 0 0.003850 0.035856 1.536929 3 6 0 1.413640 -0.038091 2.137180 4 6 0 1.424734 -0.047509 3.669909 5 6 0 2.836771 -0.159545 4.261267 6 6 0 2.861071 -0.179226 5.766365 7 6 0 3.933663 0.069555 6.529539 8 6 0 3.847265 -0.005751 8.000003 9 8 0 5.053634 0.221760 8.581199 10 1 0 4.911256 0.166307 9.545151 11 8 0 2.842955 -0.217675 8.658179 12 1 0 4.899160 0.326540 6.103651 13 1 0 1.929677 -0.417307 6.279623 14 1 0 3.311501 -1.080614 3.887999 15 1 0 3.465163 0.663022 3.893616 16 1 0 0.946038 0.867445 4.046052 17 1 0 0.816163 -0.886036 4.037864 18 1 0 1.920132 -0.941059 1.764339 19 1 0 2.006653 0.814687 1.774873 20 1 0 -0.505854 0.932270 1.917831 21 1 0 -0.583996 -0.822617 1.891255 22 1 0 -1.018651 0.108136 -0.392555 23 1 0 0.549787 0.930237 -0.378342 24 1 0 0.478270 -0.838054 -0.405640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532119 0.000000 3 C 2.559242 1.534040 0.000000 4 C 3.932995 2.564267 1.532798 0.000000 5 C 5.118821 3.935181 2.559648 1.534961 0.000000 6 C 6.436400 5.108631 3.909726 2.544709 1.505423 7 C 7.617781 6.353796 5.065068 3.806036 2.529964 8 C 8.872055 7.519634 6.347933 4.961866 3.875938 9 O 9.954894 8.669292 7.405569 6.112462 4.870491 10 H 10.729868 9.393151 8.194701 6.835205 5.685868 11 O 9.111970 7.670528 6.678219 5.188751 4.397300 12 H 7.826245 6.701008 5.292890 4.258479 2.807864 13 H 6.581535 5.138805 4.191650 2.683715 2.227785 14 H 5.228326 4.208871 2.784617 2.162119 1.101393 15 H 5.242169 4.234147 2.790228 2.172153 1.098481 16 H 4.227637 2.806235 2.163894 1.098988 2.162383 17 H 4.221795 2.786470 2.165315 1.099490 2.158832 18 H 2.789144 2.162919 1.100407 2.162186 2.772299 19 H 2.778709 2.162039 1.100073 2.161752 2.796495 20 H 2.162446 1.099292 2.161984 2.785124 4.225742 21 H 2.163551 1.099129 2.160211 2.792740 4.214056 22 H 1.096014 2.184866 3.512404 4.743202 6.049297 23 H 1.097130 2.183169 2.830504 4.255567 5.286198 24 H 1.097021 2.182284 2.825030 4.258034 5.272848 6 7 8 9 10 6 C 0.000000 7 C 1.339694 0.000000 8 C 2.447817 1.474923 0.000000 9 O 3.590461 2.342394 1.358263 0.000000 10 H 4.312989 3.171587 1.883923 0.975987 0.000000 11 O 2.892126 2.408994 1.219322 2.255246 2.282988 12 H 2.126821 1.086097 2.193867 2.484570 3.445250 13 H 1.089776 2.077367 2.608875 3.932527 4.460280 14 H 2.131583 2.947492 4.283801 5.172749 6.009776 15 H 2.140444 2.742223 4.177999 4.969043 5.854722 16 H 2.778912 3.966137 4.981297 6.152790 6.815765 17 H 2.769286 4.103707 5.065671 6.310727 6.943157 18 H 4.181144 5.270937 6.593341 7.592138 8.409169 19 H 4.201179 5.184153 6.543181 7.480758 8.320718 20 H 5.232860 6.459214 7.538059 8.707078 9.386575 21 H 5.224836 6.535969 7.590793 8.810729 9.474064 22 H 7.284718 8.511304 9.701811 10.835766 11.572605 23 H 6.658105 7.740169 9.052408 10.052858 10.866541 24 H 6.648717 7.801295 9.093827 10.140041 10.939760 11 12 13 14 15 11 O 0.000000 12 H 3.324119 0.000000 13 H 2.555671 3.066286 0.000000 14 H 4.870197 3.067549 2.840648 0.000000 15 H 4.885062 2.655903 3.036093 1.750404 0.000000 16 H 5.103675 4.489262 2.758075 3.068442 2.531999 17 H 5.089391 4.733781 2.546587 2.507395 3.072067 18 H 6.992847 5.413967 4.545569 2.542698 3.081237 19 H 7.010355 5.229073 4.670815 3.124116 2.576689 20 H 7.613749 6.863102 5.174785 4.743992 4.443557 21 H 7.609284 7.009268 5.073520 4.385025 4.755235 22 H 9.845503 8.790272 7.313459 6.203747 6.227660 23 H 9.393350 7.829286 6.931700 5.465551 5.178846 24 H 9.387726 7.954333 6.853930 5.149890 5.445949 16 17 18 19 20 16 H 0.000000 17 H 1.758304 0.000000 18 H 3.070141 2.527982 0.000000 19 H 2.507178 3.070970 1.757908 0.000000 20 H 2.577114 3.090066 3.068930 2.519316 0.000000 21 H 3.136951 2.563668 2.510138 3.066882 1.756827 22 H 4.913022 4.897299 3.793343 3.788062 2.506001 23 H 4.442546 4.782539 3.157638 2.602334 2.527211 24 H 4.790103 4.456591 2.607371 3.134029 3.082380 21 22 23 24 21 H 0.000000 22 H 2.504199 0.000000 23 H 3.083672 1.770890 0.000000 24 H 2.530687 1.770937 1.769947 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.331030 -0.109298 -0.073475 2 6 0 -3.969441 0.591417 -0.123096 3 6 0 -2.788474 -0.371371 0.054771 4 6 0 -1.422090 0.320264 -0.009310 5 6 0 -0.248003 -0.644517 0.207075 6 6 0 1.099905 0.023921 0.155793 7 6 0 2.270724 -0.600994 -0.027087 8 6 0 3.536981 0.155294 -0.031862 9 8 0 4.607648 -0.668653 -0.172078 10 1 0 5.398328 -0.096510 -0.177276 11 8 0 3.659922 1.365517 0.051755 12 1 0 2.336267 -1.675587 -0.170474 13 1 0 1.127639 1.106313 0.279366 14 1 0 -0.361684 -1.136273 1.186013 15 1 0 -0.285455 -1.455011 -0.533437 16 1 0 -1.307682 0.817487 -0.982683 17 1 0 -1.375266 1.115092 0.748934 18 1 0 -2.887172 -0.892907 1.018698 19 1 0 -2.837428 -1.151395 -0.719390 20 1 0 -3.865062 1.120171 -1.081202 21 1 0 -3.925204 1.363838 0.657605 22 1 0 -6.152980 0.604938 -0.198022 23 1 0 -5.419273 -0.861140 -0.867603 24 1 0 -5.477017 -0.622227 0.885194 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3344128 0.3120938 0.3009021 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 487.5951892672 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.95D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999934 0.011461 0.000214 0.000391 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10591923. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1774 706. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 5.03D-15 for 1861 448. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -463.740338702 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000043494 -0.000106789 0.000018198 2 6 -0.000047242 0.000130735 0.000101136 3 6 0.000084640 0.000084879 -0.000015046 4 6 -0.000340797 0.000228426 0.000330112 5 6 0.000742207 0.000344186 0.000030911 6 6 -0.000565009 0.000727900 -0.000934621 7 6 0.000207991 -0.000353420 0.000462879 8 6 -0.000429138 0.003253736 0.000699567 9 8 0.000162667 -0.000623236 -0.000174335 10 1 -0.000014119 -0.000055017 -0.000116070 11 8 0.000262040 -0.001411445 -0.000348881 12 1 0.000494791 -0.000203724 -0.000080813 13 1 -0.000202018 -0.001468461 0.000003852 14 1 -0.000616995 -0.000342661 0.000261652 15 1 0.000548296 -0.000234034 0.000025736 16 1 -0.000193497 0.000092609 -0.000051998 17 1 -0.000126950 0.000024041 -0.000191325 18 1 -0.000105494 -0.000011427 -0.000002520 19 1 0.000122890 0.000028148 -0.000006730 20 1 0.000079318 -0.000024777 0.000062034 21 1 -0.000100314 -0.000012942 -0.000067563 22 1 -0.000001371 -0.000001765 0.000015423 23 1 0.000000213 -0.000026882 0.000065349 24 1 -0.000005603 -0.000038081 -0.000086951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253736 RMS 0.000534854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052262 RMS 0.000280732 Search for a local minimum. Step number 2 out of a maximum of 125 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= -7.00D-04 DEPred=-6.29D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8986D-01 Trust test= 1.11D+00 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00306 0.00313 0.00338 0.00434 Eigenvalues --- 0.01050 0.01481 0.01761 0.01992 0.02236 Eigenvalues --- 0.02817 0.03405 0.03421 0.03435 0.03940 Eigenvalues --- 0.04755 0.04771 0.04782 0.05317 0.05450 Eigenvalues --- 0.05479 0.08414 0.08418 0.08466 0.09609 Eigenvalues --- 0.12238 0.12282 0.12316 0.12972 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16154 Eigenvalues --- 0.21882 0.21901 0.21905 0.21912 0.21973 Eigenvalues --- 0.22116 0.24990 0.25041 0.28713 0.29017 Eigenvalues --- 0.29123 0.29205 0.31560 0.32544 0.33007 Eigenvalues --- 0.33298 0.33454 0.33462 0.33516 0.33574 Eigenvalues --- 0.33798 0.33831 0.34016 0.34075 0.34103 Eigenvalues --- 0.35081 0.37114 0.52059 0.53184 0.58773 Eigenvalues --- 0.95026 RFO step: Lambda=-7.45498176D-04 EMin= 2.33145561D-03 Quartic linear search produced a step of 0.19830. Iteration 1 RMS(Cart)= 0.08532592 RMS(Int)= 0.00458856 Iteration 2 RMS(Cart)= 0.00531774 RMS(Int)= 0.00023801 Iteration 3 RMS(Cart)= 0.00003827 RMS(Int)= 0.00023647 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89528 -0.00001 -0.00010 -0.00024 -0.00033 2.89495 R2 2.07117 -0.00001 -0.00008 -0.00018 -0.00025 2.07091 R3 2.07328 -0.00004 0.00023 0.00032 0.00055 2.07383 R4 2.07307 0.00006 -0.00060 -0.00098 -0.00157 2.07150 R5 2.89892 -0.00002 -0.00015 -0.00039 -0.00054 2.89837 R6 2.07736 -0.00004 -0.00062 -0.00136 -0.00199 2.07537 R7 2.07705 0.00004 0.00007 0.00028 0.00035 2.07740 R8 2.89657 -0.00008 -0.00017 -0.00064 -0.00081 2.89576 R9 2.07947 -0.00004 -0.00061 -0.00134 -0.00195 2.07752 R10 2.07884 0.00009 -0.00055 -0.00078 -0.00133 2.07750 R11 2.90066 0.00049 -0.00200 -0.00198 -0.00398 2.89668 R12 2.07679 0.00014 -0.00118 -0.00186 -0.00305 2.07374 R13 2.07773 -0.00001 -0.00264 -0.00530 -0.00794 2.06980 R14 2.84484 -0.00048 -0.00058 -0.00290 -0.00348 2.84136 R15 2.08133 -0.00007 -0.00377 -0.00775 -0.01151 2.06982 R16 2.07583 0.00013 -0.00202 -0.00357 -0.00559 2.07024 R17 2.53165 0.00091 -0.00314 -0.00437 -0.00751 2.52414 R18 2.05938 0.00050 -0.00395 -0.00617 -0.01012 2.04926 R19 2.78720 0.00001 -0.00024 -0.00045 -0.00069 2.78651 R20 2.05243 0.00042 -0.00328 -0.00512 -0.00840 2.04403 R21 2.56674 -0.00011 -0.00020 -0.00064 -0.00084 2.56590 R22 2.30419 -0.00016 -0.00058 -0.00135 -0.00192 2.30226 R23 1.84435 -0.00011 -0.00020 -0.00064 -0.00084 1.84351 A1 1.94416 -0.00002 0.00012 0.00002 0.00014 1.94431 A2 1.94062 -0.00009 0.00040 0.00007 0.00048 1.94109 A3 1.93950 0.00012 -0.00047 0.00002 -0.00045 1.93905 A4 1.87969 0.00004 0.00039 0.00087 0.00125 1.88094 A5 1.87990 -0.00004 -0.00044 -0.00101 -0.00146 1.87844 A6 1.87698 -0.00001 -0.00000 0.00002 0.00002 1.87700 A7 1.97508 -0.00008 0.00013 -0.00019 -0.00005 1.97502 A8 1.90985 0.00013 -0.00043 0.00019 -0.00023 1.90961 A9 1.91152 -0.00009 0.00038 -0.00018 0.00020 1.91172 A10 1.90693 -0.00008 0.00006 -0.00076 -0.00069 1.90623 A11 1.90469 0.00014 -0.00018 0.00089 0.00071 1.90540 A12 1.85170 -0.00001 0.00002 0.00006 0.00008 1.85177 A13 1.98037 -0.00011 0.00033 -0.00000 0.00032 1.98069 A14 1.90707 0.00001 0.00081 0.00121 0.00202 1.90909 A15 1.90622 0.00006 -0.00088 -0.00108 -0.00196 1.90426 A16 1.90756 0.00003 0.00005 -0.00013 -0.00009 1.90747 A17 1.90731 0.00003 -0.00031 -0.00016 -0.00048 1.90683 A18 1.85084 -0.00001 -0.00001 0.00018 0.00017 1.85102 A19 1.97398 -0.00023 0.00074 0.00023 0.00096 1.97494 A20 1.91132 0.00001 -0.00014 -0.00124 -0.00138 1.90994 A21 1.91275 -0.00010 0.00065 -0.00022 0.00042 1.91316 A22 1.90668 0.00011 -0.00158 -0.00221 -0.00378 1.90290 A23 1.90137 0.00028 0.00039 0.00379 0.00417 1.90554 A24 1.85386 -0.00005 -0.00011 -0.00037 -0.00048 1.85339 A25 1.98338 -0.00023 0.00071 -0.00030 0.00039 1.98378 A26 1.90390 0.00017 0.00065 0.00218 0.00282 1.90672 A27 1.92053 0.00007 -0.00223 -0.00336 -0.00560 1.91493 A28 1.89752 -0.00011 0.00145 0.00048 0.00192 1.89944 A29 1.91259 0.00008 -0.00072 -0.00100 -0.00173 1.91086 A30 1.84027 0.00004 0.00018 0.00228 0.00247 1.84273 A31 2.18957 -0.00019 0.00058 0.00014 0.00070 2.19027 A32 2.04872 -0.00015 0.00093 0.00055 0.00146 2.05017 A33 2.04490 0.00033 -0.00144 -0.00069 -0.00215 2.04274 A34 2.10780 0.00028 0.00170 0.00482 0.00649 2.11428 A35 2.13209 -0.00003 -0.00180 -0.00354 -0.00537 2.12672 A36 2.04328 -0.00025 0.00015 -0.00122 -0.00111 2.04217 A37 1.94553 -0.00015 0.00046 0.00087 -0.00013 1.94539 A38 2.20841 -0.00020 -0.00007 -0.00044 -0.00196 2.20644 A39 2.12903 0.00038 -0.00042 0.00160 -0.00029 2.12875 A40 1.85828 -0.00008 0.00012 -0.00035 -0.00023 1.85804 D1 3.13630 0.00006 0.00011 0.00265 0.00276 3.13906 D2 -1.01594 -0.00000 -0.00003 0.00169 0.00166 -1.01429 D3 1.00703 0.00000 -0.00003 0.00176 0.00173 1.00876 D4 -1.05014 0.00004 0.00096 0.00381 0.00477 -1.04537 D5 1.08080 -0.00003 0.00082 0.00285 0.00367 1.08447 D6 3.10378 -0.00002 0.00081 0.00293 0.00374 3.10752 D7 1.04005 0.00005 0.00091 0.00390 0.00481 1.04486 D8 -3.11220 -0.00002 0.00077 0.00294 0.00371 -3.10849 D9 -1.08923 -0.00001 0.00077 0.00302 0.00378 -1.08544 D10 3.13039 0.00007 -0.00011 0.00595 0.00584 3.13624 D11 -1.01944 0.00004 0.00077 0.00666 0.00743 -1.01201 D12 0.99799 0.00006 0.00072 0.00695 0.00766 1.00566 D13 0.99782 0.00002 0.00031 0.00638 0.00668 1.00450 D14 3.13118 -0.00001 0.00118 0.00709 0.00827 3.13945 D15 -1.13458 0.00001 0.00113 0.00738 0.00850 -1.12607 D16 -1.01970 0.00000 0.00035 0.00623 0.00658 -1.01312 D17 1.11365 -0.00002 0.00122 0.00694 0.00817 1.12182 D18 3.13108 -0.00000 0.00117 0.00723 0.00840 3.13949 D19 3.11469 0.00007 0.00771 0.02621 0.03392 -3.13458 D20 -1.03756 0.00007 0.00608 0.02263 0.02872 -1.00885 D21 0.98955 -0.00005 0.00624 0.02135 0.02759 1.01714 D22 0.98161 0.00011 0.00641 0.02475 0.03116 1.01277 D23 3.11254 0.00011 0.00478 0.02118 0.02596 3.13850 D24 -1.14353 -0.00001 0.00494 0.01989 0.02484 -1.11870 D25 -1.03670 0.00010 0.00657 0.02470 0.03127 -1.00543 D26 1.09423 0.00009 0.00494 0.02112 0.02607 1.12030 D27 3.12135 -0.00003 0.00511 0.01984 0.02494 -3.13690 D28 -3.13480 0.00007 -0.00331 -0.00171 -0.00501 -3.13981 D29 -1.01461 -0.00010 -0.00051 0.00028 -0.00023 -1.01484 D30 0.99631 0.00008 -0.00117 0.00238 0.00121 0.99752 D31 1.01486 0.00013 -0.00249 0.00132 -0.00116 1.01370 D32 3.13505 -0.00004 0.00031 0.00331 0.00362 3.13867 D33 -1.13721 0.00014 -0.00035 0.00541 0.00506 -1.13216 D34 -1.00328 -0.00002 -0.00171 0.00089 -0.00081 -1.00409 D35 1.11691 -0.00019 0.00109 0.00288 0.00397 1.12088 D36 3.12783 -0.00000 0.00043 0.00498 0.00541 3.13324 D37 -2.82798 0.00055 0.01869 0.12255 0.14125 -2.68674 D38 0.31565 0.00071 0.01327 0.12455 0.13781 0.45346 D39 1.33146 0.00057 0.01635 0.11962 0.13598 1.46744 D40 -1.80809 0.00073 0.01093 0.12162 0.13254 -1.67555 D41 -0.67157 0.00054 0.01573 0.11719 0.13292 -0.53865 D42 2.47206 0.00070 0.01031 0.11918 0.12948 2.60155 D43 -3.11921 -0.00006 -0.00228 -0.00437 -0.00663 -3.12584 D44 0.01490 0.00001 0.00108 0.00593 0.00701 0.02191 D45 0.02034 -0.00022 0.00316 -0.00636 -0.00320 0.01714 D46 -3.12873 -0.00015 0.00652 0.00394 0.01044 -3.11829 D47 3.09388 -0.00048 0.01242 -0.00858 0.00391 3.09779 D48 -0.06974 0.00105 0.00646 0.09626 0.10268 0.03294 D49 -0.04061 -0.00055 0.00925 -0.01836 -0.00907 -0.04967 D50 3.07896 0.00098 0.00329 0.08648 0.08970 -3.11452 D51 3.12937 0.00077 -0.00227 0.05303 0.05077 -3.10305 D52 0.00864 -0.00067 0.00338 -0.04626 -0.04288 -0.03425 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.347490 0.001800 NO RMS Displacement 0.086171 0.001200 NO Predicted change in Energy=-4.391842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004479 0.104951 0.013569 2 6 0 0.011169 0.080995 1.545309 3 6 0 1.416422 -0.073659 2.140071 4 6 0 1.432537 -0.091027 3.672258 5 6 0 2.841360 -0.236030 4.258634 6 6 0 2.870152 -0.256816 5.761798 7 6 0 3.903692 0.112958 6.522857 8 6 0 3.834027 0.034879 7.993697 9 8 0 5.007683 0.405644 8.567046 10 1 0 4.892833 0.293388 9.529278 11 8 0 2.897653 -0.381811 8.652360 12 1 0 4.823573 0.486767 6.093837 13 1 0 1.977976 -0.599117 6.274458 14 1 0 3.295261 -1.159592 3.883550 15 1 0 3.479580 0.575461 3.892120 16 1 0 0.980115 0.833570 4.052614 17 1 0 0.804696 -0.910909 4.037322 18 1 0 1.872971 -0.999355 1.761555 19 1 0 2.051933 0.748039 1.780146 20 1 0 -0.443172 1.005200 1.926822 21 1 0 -0.624682 -0.741413 1.902838 22 1 0 -1.012408 0.213707 -0.380214 23 1 0 0.604362 0.938543 -0.373217 24 1 0 0.422280 -0.821423 -0.397409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531942 0.000000 3 C 2.558808 1.533752 0.000000 4 C 3.932400 2.563941 1.532370 0.000000 5 C 5.117103 3.933525 2.558343 1.532855 0.000000 6 C 6.433125 5.105554 3.906889 2.541732 1.503583 7 C 7.587803 6.318919 5.042831 3.778111 2.525281 8 C 8.851711 7.496537 6.334155 4.945486 3.874206 9 O 9.913851 8.624114 7.377865 6.081719 4.864886 10 H 10.699544 9.360530 8.174383 6.813671 5.680538 11 O 9.123382 7.684800 6.685724 5.199282 4.396504 12 H 7.767825 6.634229 5.249287 4.206782 2.796350 13 H 6.602207 5.166791 4.205306 2.706862 2.222792 14 H 5.234986 4.218020 2.783704 2.157827 1.095300 15 H 5.228849 4.216858 2.783460 2.164007 1.095525 16 H 4.218606 2.791380 2.161306 1.097377 2.156552 17 H 4.226453 2.797085 2.162118 1.095291 2.156951 18 H 2.786792 2.163382 1.099375 2.160978 2.784932 19 H 2.779645 2.159818 1.099367 2.160503 2.781096 20 H 2.161337 1.098241 2.160440 2.786853 4.214991 21 H 2.163680 1.099312 2.160621 2.790341 4.221213 22 H 1.095880 2.184711 3.511928 4.742695 6.047537 23 H 1.097424 2.183577 2.828535 4.255791 5.276156 24 H 1.096188 2.181175 2.826001 4.256324 5.279524 6 7 8 9 10 6 C 0.000000 7 C 1.335720 0.000000 8 C 2.448573 1.474557 0.000000 9 O 3.588497 2.341618 1.357817 0.000000 10 H 4.311365 3.170099 1.883059 0.975542 0.000000 11 O 2.893394 2.406594 1.218304 2.253795 2.281584 12 H 2.116369 1.081653 2.189263 2.481379 3.441577 13 H 1.084420 2.068123 2.608190 3.929966 4.459464 14 H 2.126861 2.992576 4.313969 5.226613 6.044637 15 H 2.135365 2.704544 4.152204 4.921268 5.818454 16 H 2.771731 3.894699 4.931009 6.065025 6.752408 17 H 2.769073 4.102434 5.071909 6.317976 6.951603 18 H 4.188995 5.294437 6.614754 7.623330 8.433758 19 H 4.187215 5.130852 6.503281 7.410514 8.265983 20 H 5.222820 6.388651 7.486182 8.611845 9.315416 21 H 5.228793 6.525389 7.588233 8.800623 9.469762 22 H 7.281482 8.475292 9.676895 10.785723 11.535869 23 H 6.648390 7.689148 9.014021 9.980056 10.810486 24 H 6.651819 7.802780 9.098568 10.143623 10.943847 11 12 13 14 15 11 O 0.000000 12 H 3.318077 0.000000 13 H 2.558798 3.051096 0.000000 14 H 4.848152 3.151444 2.786720 0.000000 15 H 4.890286 2.581035 3.051226 1.744837 0.000000 16 H 5.129500 4.365665 2.825758 3.059604 2.517876 17 H 5.094997 4.725899 2.545305 2.507669 3.063557 18 H 6.993892 5.448236 4.531832 2.559580 3.098474 19 H 7.015635 5.134022 4.692455 3.099876 2.555072 20 H 7.636608 6.735829 5.228550 4.742467 4.408520 21 H 7.621825 6.982577 5.089709 4.411809 4.747248 22 H 9.860559 8.720469 7.340827 6.214633 6.209803 23 H 9.405506 7.734897 6.960085 5.455564 5.156724 24 H 9.392500 7.951039 6.854445 5.166720 5.449627 16 17 18 19 20 16 H 0.000000 17 H 1.753342 0.000000 18 H 3.066880 2.515581 0.000000 19 H 2.514005 3.066358 1.756633 0.000000 20 H 2.564020 3.111729 3.067584 2.512607 0.000000 21 H 3.110865 2.574466 2.514909 3.065582 1.756183 22 H 4.899423 4.907265 3.792639 3.787196 2.504577 23 H 4.442993 4.786800 3.149931 2.601677 2.528230 24 H 4.780470 4.452088 2.607162 3.140180 3.080196 21 22 23 24 21 H 0.000000 22 H 2.504977 0.000000 23 H 3.084351 1.771830 0.000000 24 H 2.528570 1.769214 1.769525 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.320619 -0.117282 -0.119132 2 6 0 -3.956335 0.571056 -0.227612 3 6 0 -2.783792 -0.356367 0.115061 4 6 0 -1.414777 0.322682 0.001706 5 6 0 -0.248032 -0.613493 0.336256 6 6 0 1.100995 0.042100 0.230966 7 6 0 2.251928 -0.587782 -0.019532 8 6 0 3.526976 0.150167 -0.082799 9 8 0 4.575334 -0.686557 -0.293761 10 1 0 5.377598 -0.131570 -0.287090 11 8 0 3.682213 1.343525 0.107105 12 1 0 2.293132 -1.655095 -0.190171 13 1 0 1.146886 1.116822 0.368206 14 1 0 -0.375069 -0.999521 1.353372 15 1 0 -0.279560 -1.491726 -0.317876 16 1 0 -1.282375 0.709594 -1.016628 17 1 0 -1.379796 1.192836 0.665988 18 1 0 -2.912670 -0.745835 1.135026 19 1 0 -2.810687 -1.231245 -0.550126 20 1 0 -3.823785 0.960237 -1.245994 21 1 0 -3.931728 1.445289 0.438420 22 1 0 -6.136583 0.570921 -0.367187 23 1 0 -5.387695 -0.975491 -0.799805 24 1 0 -5.496112 -0.487454 0.897629 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2156863 0.3129969 0.3027167 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 488.1595181586 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.96D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999755 0.022118 0.000121 0.000689 Ang= 2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 282 254. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1281 1268. Error on total polarization charges = 0.00721 SCF Done: E(RB3LYP) = -463.740529614 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000011995 0.000119273 0.000046917 2 6 -0.000008315 -0.000533081 0.000035976 3 6 0.000029670 0.000373698 0.000022596 4 6 -0.000341943 0.001586608 -0.000560063 5 6 0.000164320 0.002860182 0.001654006 6 6 -0.001714628 0.000256103 -0.003669515 7 6 0.000629850 0.004716103 0.002846474 8 6 0.004224589 -0.009615019 -0.000701273 9 8 -0.000544381 0.003067223 -0.000243770 10 1 -0.000066530 0.000035507 0.000320913 11 8 -0.002842337 0.003204130 0.000985732 12 1 0.003304060 0.001200587 -0.001049777 13 1 -0.003389920 -0.002983467 0.001275038 14 1 0.000619561 -0.003993362 -0.000971320 15 1 0.001947798 0.000806224 -0.000480742 16 1 -0.000762061 0.001002546 0.000228849 17 1 -0.001575092 -0.002028839 0.000675473 18 1 0.000112998 -0.000532354 -0.000285296 19 1 0.000427834 0.000354225 -0.000168348 20 1 -0.000194654 0.000485007 0.000333192 21 1 -0.000065380 0.000037607 -0.000149029 22 1 -0.000077284 0.000174334 0.000008133 23 1 -0.000184085 -0.000126473 0.000142202 24 1 0.000293933 -0.000466763 -0.000296368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615019 RMS 0.001933863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005590499 RMS 0.001143062 Search for a local minimum. Step number 3 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-4.39D-04 R= 4.35D-01 Trust test= 4.35D-01 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00233 0.00311 0.00337 0.00344 Eigenvalues --- 0.01069 0.01562 0.01977 0.02236 0.02786 Eigenvalues --- 0.03400 0.03415 0.03435 0.03938 0.04752 Eigenvalues --- 0.04771 0.04782 0.05305 0.05430 0.05480 Eigenvalues --- 0.05738 0.08417 0.08424 0.08469 0.09604 Eigenvalues --- 0.12249 0.12282 0.12321 0.12984 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16220 Eigenvalues --- 0.21888 0.21901 0.21906 0.21914 0.21991 Eigenvalues --- 0.22227 0.24967 0.25034 0.28740 0.29019 Eigenvalues --- 0.29132 0.29206 0.31548 0.32677 0.33086 Eigenvalues --- 0.33310 0.33455 0.33467 0.33516 0.33576 Eigenvalues --- 0.33799 0.33832 0.34050 0.34078 0.34104 Eigenvalues --- 0.35080 0.43084 0.52071 0.53195 0.69826 Eigenvalues --- 0.95947 RFO step: Lambda=-9.92428059D-04 EMin= 1.17720226D-03 Quartic linear search produced a step of -0.33760. Iteration 1 RMS(Cart)= 0.12056679 RMS(Int)= 0.00760399 Iteration 2 RMS(Cart)= 0.01148039 RMS(Int)= 0.00009641 Iteration 3 RMS(Cart)= 0.00010892 RMS(Int)= 0.00007825 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89495 0.00010 0.00011 -0.00042 -0.00031 2.89465 R2 2.07091 0.00009 0.00009 -0.00032 -0.00024 2.07067 R3 2.07383 -0.00025 -0.00019 0.00071 0.00052 2.07435 R4 2.07150 0.00062 0.00053 -0.00203 -0.00150 2.07000 R5 2.89837 0.00012 0.00018 -0.00072 -0.00054 2.89783 R6 2.07537 0.00060 0.00067 -0.00263 -0.00196 2.07341 R7 2.07740 -0.00004 -0.00012 0.00050 0.00038 2.07778 R8 2.89576 0.00031 0.00027 -0.00079 -0.00052 2.89524 R9 2.07752 0.00059 0.00066 -0.00258 -0.00192 2.07560 R10 2.07750 0.00057 0.00045 -0.00171 -0.00126 2.07624 R11 2.89668 0.00217 0.00134 -0.00435 -0.00301 2.89367 R12 2.07374 0.00124 0.00103 -0.00389 -0.00286 2.07088 R13 2.06980 0.00265 0.00268 -0.01031 -0.00763 2.06217 R14 2.84136 -0.00024 0.00117 -0.00581 -0.00463 2.83673 R15 2.06982 0.00396 0.00389 -0.01460 -0.01072 2.05910 R16 2.07024 0.00189 0.00189 -0.00746 -0.00557 2.06467 R17 2.52414 0.00559 0.00254 -0.00944 -0.00690 2.51724 R18 2.04926 0.00433 0.00342 -0.01267 -0.00925 2.04001 R19 2.78651 0.00050 0.00023 -0.00055 -0.00032 2.78619 R20 2.04403 0.00364 0.00284 -0.01055 -0.00771 2.03632 R21 2.56590 0.00035 0.00028 -0.00108 -0.00080 2.56510 R22 2.30226 0.00162 0.00065 -0.00253 -0.00188 2.30038 R23 1.84351 0.00032 0.00028 -0.00110 -0.00082 1.84269 A1 1.94431 -0.00006 -0.00005 0.00015 0.00010 1.94441 A2 1.94109 -0.00013 -0.00016 0.00054 0.00038 1.94148 A3 1.93905 0.00017 0.00015 -0.00048 -0.00032 1.93873 A4 1.88094 -0.00001 -0.00042 0.00166 0.00123 1.88218 A5 1.87844 0.00004 0.00049 -0.00194 -0.00144 1.87700 A6 1.87700 -0.00001 -0.00001 0.00005 0.00004 1.87704 A7 1.97502 -0.00011 0.00002 -0.00014 -0.00012 1.97490 A8 1.90961 0.00018 0.00008 -0.00016 -0.00008 1.90953 A9 1.91172 -0.00013 -0.00007 0.00009 0.00003 1.91175 A10 1.90623 -0.00009 0.00023 -0.00111 -0.00087 1.90536 A11 1.90540 0.00017 -0.00024 0.00121 0.00097 1.90637 A12 1.85177 -0.00002 -0.00003 0.00011 0.00009 1.85186 A13 1.98069 -0.00028 -0.00011 0.00021 0.00010 1.98079 A14 1.90909 -0.00009 -0.00068 0.00267 0.00199 1.91108 A15 1.90426 0.00022 0.00066 -0.00260 -0.00193 1.90232 A16 1.90747 0.00015 0.00003 -0.00016 -0.00013 1.90734 A17 1.90683 0.00006 0.00016 -0.00040 -0.00024 1.90659 A18 1.85102 -0.00005 -0.00006 0.00028 0.00022 1.85124 A19 1.97494 -0.00064 -0.00032 0.00074 0.00042 1.97536 A20 1.90994 0.00006 0.00047 -0.00176 -0.00130 1.90864 A21 1.91316 0.00002 -0.00014 0.00014 -0.00001 1.91316 A22 1.90290 0.00046 0.00128 -0.00482 -0.00355 1.89935 A23 1.90554 0.00024 -0.00141 0.00616 0.00475 1.91029 A24 1.85339 -0.00010 0.00016 -0.00055 -0.00039 1.85300 A25 1.98378 -0.00077 -0.00013 -0.00060 -0.00074 1.98304 A26 1.90672 0.00001 -0.00095 0.00280 0.00185 1.90857 A27 1.91493 0.00063 0.00189 -0.00677 -0.00488 1.91005 A28 1.89944 -0.00003 -0.00065 0.00167 0.00103 1.90047 A29 1.91086 0.00019 0.00058 -0.00150 -0.00092 1.90994 A30 1.84273 0.00001 -0.00083 0.00491 0.00408 1.84681 A31 2.19027 -0.00043 -0.00024 0.00076 0.00053 2.19080 A32 2.05017 -0.00065 -0.00049 0.00103 0.00054 2.05071 A33 2.04274 0.00108 0.00073 -0.00179 -0.00106 2.04168 A34 2.11428 -0.00084 -0.00219 0.00910 0.00690 2.12118 A35 2.12672 0.00086 0.00181 -0.00743 -0.00563 2.12109 A36 2.04217 -0.00003 0.00037 -0.00176 -0.00139 2.04078 A37 1.94539 -0.00020 0.00005 0.00200 0.00156 1.94696 A38 2.20644 0.00013 0.00066 -0.00061 -0.00043 2.20602 A39 2.12875 0.00042 0.00010 0.00184 0.00146 2.13020 A40 1.85804 -0.00001 0.00008 -0.00016 -0.00008 1.85796 D1 3.13906 0.00013 -0.00093 0.00408 0.00315 -3.14098 D2 -1.01429 0.00007 -0.00056 0.00245 0.00189 -1.01240 D3 1.00876 0.00007 -0.00058 0.00254 0.00196 1.01072 D4 -1.04537 -0.00001 -0.00161 0.00665 0.00504 -1.04033 D5 1.08447 -0.00007 -0.00124 0.00502 0.00378 1.08826 D6 3.10752 -0.00007 -0.00126 0.00512 0.00385 3.11137 D7 1.04486 0.00000 -0.00162 0.00675 0.00513 1.04999 D8 -3.10849 -0.00006 -0.00125 0.00512 0.00387 -3.10462 D9 -1.08544 -0.00005 -0.00128 0.00522 0.00394 -1.08150 D10 3.13624 0.00011 -0.00197 0.00832 0.00634 -3.14061 D11 -1.01201 0.00005 -0.00251 0.01021 0.00771 -1.00430 D12 1.00566 0.00007 -0.00259 0.01058 0.00799 1.01365 D13 1.00450 0.00002 -0.00226 0.00942 0.00716 1.01166 D14 3.13945 -0.00004 -0.00279 0.01131 0.00852 -3.13522 D15 -1.12607 -0.00002 -0.00287 0.01168 0.00881 -1.11726 D16 -1.01312 0.00000 -0.00222 0.00922 0.00700 -1.00612 D17 1.12182 -0.00006 -0.00276 0.01112 0.00836 1.13019 D18 3.13949 -0.00004 -0.00284 0.01149 0.00865 -3.13505 D19 -3.13458 -0.00023 -0.01145 0.04407 0.03262 -3.10196 D20 -1.00885 -0.00003 -0.00969 0.03712 0.02742 -0.98142 D21 1.01714 -0.00011 -0.00932 0.03553 0.02621 1.04336 D22 1.01277 -0.00004 -0.01052 0.04061 0.03009 1.04285 D23 3.13850 0.00016 -0.00876 0.03365 0.02489 -3.11980 D24 -1.11870 0.00008 -0.00838 0.03206 0.02368 -1.09502 D25 -1.00543 -0.00010 -0.01056 0.04058 0.03003 -0.97540 D26 1.12030 0.00010 -0.00880 0.03363 0.02483 1.14513 D27 -3.13690 0.00002 -0.00842 0.03204 0.02362 -3.11328 D28 -3.13981 0.00033 0.00169 -0.00417 -0.00248 3.14090 D29 -1.01484 -0.00022 0.00008 -0.00038 -0.00030 -1.01515 D30 0.99752 0.00015 -0.00041 0.00331 0.00290 1.00042 D31 1.01370 0.00036 0.00039 0.00106 0.00145 1.01515 D32 3.13867 -0.00020 -0.00122 0.00485 0.00362 -3.14089 D33 -1.13216 0.00018 -0.00171 0.00854 0.00683 -1.12533 D34 -1.00409 0.00010 0.00027 0.00099 0.00127 -1.00282 D35 1.12088 -0.00046 -0.00134 0.00478 0.00344 1.12433 D36 3.13324 -0.00008 -0.00183 0.00847 0.00665 3.13989 D37 -2.68674 0.00023 -0.04769 0.23393 0.18624 -2.50050 D38 0.45346 0.00059 -0.04652 0.23319 0.18666 0.64013 D39 1.46744 0.00076 -0.04591 0.22952 0.18361 1.65105 D40 -1.67555 0.00111 -0.04475 0.22878 0.18404 -1.49151 D41 -0.53865 0.00066 -0.04488 0.22357 0.17869 -0.35996 D42 2.60155 0.00101 -0.04371 0.22283 0.17912 2.78066 D43 -3.12584 0.00037 0.00224 -0.00195 0.00029 -3.12555 D44 0.02191 0.00016 -0.00237 0.01501 0.01264 0.03455 D45 0.01714 0.00002 0.00108 -0.00122 -0.00013 0.01701 D46 -3.11829 -0.00020 -0.00352 0.01574 0.01221 -3.10608 D47 3.09779 0.00249 -0.00132 0.10024 0.09890 -3.08650 D48 0.03294 -0.00274 -0.03466 0.05252 0.01789 0.05083 D49 -0.04967 0.00270 0.00306 0.08405 0.08708 0.03740 D50 -3.11452 -0.00253 -0.03028 0.03634 0.00607 -3.10845 D51 -3.10305 -0.00254 -0.01714 -0.01817 -0.03536 -3.13841 D52 -0.03425 0.00240 0.01448 0.02695 0.04148 0.00723 Item Value Threshold Converged? Maximum Force 0.005590 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.499878 0.001800 NO RMS Displacement 0.122970 0.001200 NO Predicted change in Energy=-7.218692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001378 0.173455 0.036419 2 6 0 0.024315 0.142669 1.567718 3 6 0 1.421725 -0.113788 2.144778 4 6 0 1.453309 -0.147508 3.676175 5 6 0 2.860372 -0.348879 4.245723 6 6 0 2.902872 -0.382510 5.745876 7 6 0 3.872541 0.126360 6.504295 8 6 0 3.834381 0.026055 7.974773 9 8 0 4.883875 0.670168 8.545913 10 1 0 4.787413 0.555048 9.509388 11 8 0 2.988876 -0.545813 8.638040 12 1 0 4.712467 0.644967 6.072170 13 1 0 2.079422 -0.857643 6.257298 14 1 0 3.276270 -1.279267 3.860106 15 1 0 3.517153 0.444515 3.881189 16 1 0 1.043813 0.790142 4.068655 17 1 0 0.797542 -0.940821 4.038747 18 1 0 1.811602 -1.062933 1.752970 19 1 0 2.105813 0.667364 1.785661 20 1 0 -0.357175 1.094802 1.957286 21 1 0 -0.665135 -0.633338 1.930219 22 1 0 -1.009059 0.358898 -0.344770 23 1 0 0.658368 0.960741 -0.355360 24 1 0 0.342353 -0.779737 -0.381972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531780 0.000000 3 C 2.558334 1.533468 0.000000 4 C 3.931787 2.563556 1.532094 0.000000 5 C 5.115166 3.931482 2.557137 1.531262 0.000000 6 C 6.428504 5.100873 3.903065 2.537739 1.501131 7 C 7.538006 6.259305 5.006951 3.731749 2.520215 8 C 8.816524 7.455237 6.311047 4.917069 3.872348 9 O 9.823289 8.519906 7.319536 6.012631 4.860520 10 H 10.620211 9.269697 8.124819 6.755458 5.677740 11 O 9.134023 7.697538 6.693659 5.209291 4.398607 12 H 7.671178 6.520825 5.179682 4.122005 2.784581 13 H 6.639335 5.216919 4.230686 2.749273 2.217015 14 H 5.239838 4.225181 2.782090 2.153578 1.089630 15 H 5.216935 4.200378 2.778065 2.156844 1.092576 16 H 4.210214 2.777280 2.158984 1.095862 2.151420 17 H 4.230144 2.806744 2.158867 1.091254 2.156039 18 H 2.784262 2.163837 1.098359 2.159883 2.797072 19 H 2.780727 2.157646 1.098699 2.159588 2.766590 20 H 2.160363 1.097204 2.158780 2.788506 4.204019 21 H 2.163708 1.099515 2.161238 2.787866 4.227491 22 H 1.095754 2.184543 3.511408 4.742120 6.045335 23 H 1.097700 2.183917 2.826308 4.255987 5.266299 24 H 1.095395 2.180199 2.827188 4.254702 5.285983 6 7 8 9 10 6 C 0.000000 7 C 1.332068 0.000000 8 C 2.450024 1.474389 0.000000 9 O 3.587856 2.342377 1.357395 0.000000 10 H 4.312138 3.170386 1.882325 0.975111 0.000000 11 O 2.898047 2.405317 1.217306 2.253468 2.281639 12 H 2.106374 1.077572 2.184945 2.479803 3.439210 13 H 1.079525 2.060229 2.609698 3.928985 4.461502 14 H 2.121256 3.053369 4.352682 5.323672 6.128838 15 H 2.130345 2.666122 4.127126 4.866056 5.770823 16 H 2.764829 3.791391 4.860952 5.899687 6.608433 17 H 2.767385 4.083310 5.064538 6.293485 6.934307 18 H 4.194895 5.313847 6.632372 7.654187 8.463766 19 H 4.173828 5.067496 6.457889 7.308806 8.176769 20 H 5.211888 6.285195 7.410905 8.429646 9.153817 21 H 5.229993 6.487666 7.564197 8.732585 9.412032 22 H 7.276596 8.413904 9.632470 10.670886 11.434246 23 H 6.638313 7.621153 8.963917 9.857587 10.701722 24 H 6.653162 7.791271 9.092785 10.121007 10.926079 11 12 13 14 15 11 O 0.000000 12 H 3.312463 0.000000 13 H 2.567543 3.037274 0.000000 14 H 4.842438 3.264747 2.712331 0.000000 15 H 4.887480 2.503868 3.067341 1.740659 0.000000 16 H 5.142696 4.182603 2.928795 3.051198 2.504398 17 H 5.109939 4.687876 2.563612 2.508097 3.056186 18 H 7.004112 5.476078 4.516951 2.575281 3.116187 19 H 7.014749 5.016902 4.724603 3.076144 2.536293 20 H 7.649847 6.544914 5.314052 4.739077 4.374323 21 H 7.639000 6.907128 5.128988 4.435804 4.739154 22 H 9.873847 8.602024 7.389586 6.223231 6.192952 23 H 9.411813 7.605825 7.003796 5.444373 5.136876 24 H 9.403160 7.923612 6.863190 5.181951 5.454602 16 17 18 19 20 16 H 0.000000 17 H 1.748651 0.000000 18 H 3.063623 2.503599 0.000000 19 H 2.520908 3.061736 1.755436 0.000000 20 H 2.552150 3.132030 3.066131 2.505687 0.000000 21 H 3.085402 2.584542 2.519959 3.064453 1.755573 22 H 4.886571 4.916126 3.791866 3.786332 2.503191 23 H 4.444050 4.789936 3.141697 2.600988 2.529354 24 H 4.771231 4.447010 2.607080 3.146827 3.078207 21 22 23 24 21 H 0.000000 22 H 2.505672 0.000000 23 H 3.084902 1.772749 0.000000 24 H 2.526399 1.767537 1.769134 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.298224 -0.128177 -0.189877 2 6 0 -3.925238 0.527662 -0.366321 3 6 0 -2.775102 -0.323430 0.185361 4 6 0 -1.398094 0.326051 0.014091 5 6 0 -0.250043 -0.553553 0.517123 6 6 0 1.104143 0.073089 0.353125 7 6 0 2.223222 -0.574864 0.033401 8 6 0 3.513967 0.127751 -0.085485 9 8 0 4.503293 -0.711049 -0.485693 10 1 0 5.316227 -0.174950 -0.536456 11 8 0 3.716404 1.308297 0.131690 12 1 0 2.223734 -1.633694 -0.166700 13 1 0 1.181865 1.138978 0.505485 14 1 0 -0.406736 -0.784284 1.570453 15 1 0 -0.271969 -1.513373 -0.004400 16 1 0 -1.232348 0.552100 -1.045317 17 1 0 -1.377451 1.284135 0.536090 18 1 0 -2.949241 -0.529036 1.250159 19 1 0 -2.779793 -1.300186 -0.317696 20 1 0 -3.749255 0.724276 -1.431323 21 1 0 -3.919964 1.508827 0.129887 22 1 0 -6.097765 0.502909 -0.593786 23 1 0 -5.344321 -1.098123 -0.701761 24 1 0 -5.518343 -0.302737 0.868880 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8873275 0.3150119 0.3066736 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 488.8888530758 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 1.98D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999398 0.034672 0.000083 0.001318 Ang= 3.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 1669 216. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1742 204. Error on total polarization charges = 0.00718 SCF Done: E(RB3LYP) = -463.741239196 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004813 0.000363891 0.000080862 2 6 -0.000073610 -0.001203542 -0.000065787 3 6 0.000006154 0.000626945 0.000047258 4 6 -0.000329754 0.002990737 -0.001630565 5 6 -0.000579650 0.005881432 0.003533807 6 6 -0.002335224 -0.001277803 -0.006351724 7 6 0.003146363 0.003262890 0.005154401 8 6 0.000455930 0.000941922 -0.000774299 9 8 0.000815448 -0.000038002 -0.000905432 10 1 -0.000092780 0.000007505 0.000734024 11 8 -0.002226566 -0.001415279 0.001561775 12 1 0.005688389 0.002938713 -0.002024149 13 1 -0.005738724 -0.005422982 0.002468760 14 1 0.001651192 -0.007453120 -0.002058709 15 1 0.003261610 0.001959846 -0.001081978 16 1 -0.001152810 0.001851283 0.000534645 17 1 -0.003101684 -0.003936204 0.001574516 18 1 0.000247964 -0.001058151 -0.000581854 19 1 0.000745143 0.000609556 -0.000309646 20 1 -0.000402393 0.001027196 0.000593308 21 1 0.000000396 0.000091593 -0.000207669 22 1 -0.000121094 0.000356974 -0.000002561 23 1 -0.000375870 -0.000194254 0.000203345 24 1 0.000516385 -0.000911146 -0.000492331 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453120 RMS 0.002354024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009978298 RMS 0.001792911 Search for a local minimum. Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.10D-04 DEPred=-7.22D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4395D+00 Trust test= 9.83D-01 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00234 0.00311 0.00334 0.00338 Eigenvalues --- 0.01083 0.01564 0.01976 0.02237 0.02759 Eigenvalues --- 0.03400 0.03410 0.03436 0.03913 0.04752 Eigenvalues --- 0.04771 0.04782 0.05273 0.05432 0.05482 Eigenvalues --- 0.05974 0.08416 0.08429 0.08469 0.09586 Eigenvalues --- 0.12256 0.12282 0.12320 0.12965 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16188 Eigenvalues --- 0.21901 0.21906 0.21915 0.21939 0.22019 Eigenvalues --- 0.22209 0.25001 0.25044 0.28726 0.29019 Eigenvalues --- 0.29137 0.29206 0.31556 0.32682 0.33106 Eigenvalues --- 0.33328 0.33456 0.33469 0.33516 0.33579 Eigenvalues --- 0.33799 0.33832 0.34055 0.34079 0.34104 Eigenvalues --- 0.35081 0.42536 0.52077 0.53190 0.66691 Eigenvalues --- 0.95689 RFO step: Lambda=-1.01589330D-03 EMin= 1.33240836D-03 Quartic linear search produced a step of 0.17443. Iteration 1 RMS(Cart)= 0.06319440 RMS(Int)= 0.00197134 Iteration 2 RMS(Cart)= 0.00323474 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00005570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 0.00020 -0.00005 0.00044 0.00038 2.89503 R2 2.07067 0.00017 -0.00004 0.00029 0.00025 2.07093 R3 2.07435 -0.00044 0.00009 -0.00059 -0.00050 2.07385 R4 2.07000 0.00114 -0.00026 0.00165 0.00138 2.07138 R5 2.89783 0.00030 -0.00009 0.00064 0.00055 2.89838 R6 2.07341 0.00124 -0.00034 0.00197 0.00163 2.07505 R7 2.07778 -0.00013 0.00007 -0.00023 -0.00016 2.07762 R8 2.89524 0.00072 -0.00009 0.00213 0.00204 2.89728 R9 2.07560 0.00121 -0.00033 0.00193 0.00159 2.07719 R10 2.07624 0.00100 -0.00022 0.00136 0.00114 2.07738 R11 2.89367 0.00389 -0.00052 0.00777 0.00725 2.90091 R12 2.07088 0.00221 -0.00050 0.00315 0.00265 2.07353 R13 2.06217 0.00525 -0.00133 0.00853 0.00719 2.06937 R14 2.83673 -0.00012 -0.00081 -0.00191 -0.00272 2.83400 R15 2.05910 0.00772 -0.00187 0.01334 0.01147 2.07057 R16 2.06467 0.00374 -0.00097 0.00546 0.00449 2.06916 R17 2.51724 0.00998 -0.00120 0.00881 0.00761 2.52485 R18 2.04001 0.00793 -0.00161 0.01216 0.01055 2.05056 R19 2.78619 0.00068 -0.00006 0.00129 0.00123 2.78742 R20 2.03632 0.00666 -0.00135 0.00995 0.00861 2.04492 R21 2.56510 0.00047 -0.00014 0.00035 0.00021 2.56531 R22 2.30038 0.00306 -0.00033 0.00162 0.00130 2.30167 R23 1.84269 0.00073 -0.00014 0.00090 0.00076 1.84345 A1 1.94441 -0.00008 0.00002 -0.00018 -0.00017 1.94424 A2 1.94148 -0.00014 0.00007 -0.00050 -0.00043 1.94105 A3 1.93873 0.00019 -0.00006 0.00057 0.00051 1.93924 A4 1.88218 -0.00007 0.00022 -0.00120 -0.00098 1.88119 A5 1.87700 0.00013 -0.00025 0.00133 0.00107 1.87807 A6 1.87704 -0.00001 0.00001 0.00000 0.00001 1.87705 A7 1.97490 -0.00011 -0.00002 -0.00002 -0.00004 1.97487 A8 1.90953 0.00019 -0.00001 0.00047 0.00046 1.90999 A9 1.91175 -0.00015 0.00000 -0.00056 -0.00055 1.91120 A10 1.90536 -0.00008 -0.00015 0.00016 0.00001 1.90538 A11 1.90637 0.00017 0.00017 -0.00000 0.00017 1.90654 A12 1.85186 -0.00003 0.00002 -0.00006 -0.00005 1.85181 A13 1.98079 -0.00044 0.00002 -0.00110 -0.00109 1.97971 A14 1.91108 -0.00019 0.00035 -0.00170 -0.00135 1.90972 A15 1.90232 0.00038 -0.00034 0.00160 0.00126 1.90359 A16 1.90734 0.00028 -0.00002 0.00013 0.00010 1.90744 A17 1.90659 0.00008 -0.00004 0.00114 0.00109 1.90769 A18 1.85124 -0.00008 0.00004 0.00003 0.00007 1.85131 A19 1.97536 -0.00087 0.00007 -0.00212 -0.00206 1.97330 A20 1.90864 0.00010 -0.00023 0.00193 0.00170 1.91034 A21 1.91316 0.00013 -0.00000 -0.00154 -0.00155 1.91161 A22 1.89935 0.00071 -0.00062 0.00337 0.00275 1.90211 A23 1.91029 0.00011 0.00083 -0.00217 -0.00135 1.90894 A24 1.85300 -0.00012 -0.00007 0.00077 0.00070 1.85370 A25 1.98304 -0.00110 -0.00013 -0.00395 -0.00412 1.97892 A26 1.90857 -0.00007 0.00032 -0.00597 -0.00570 1.90287 A27 1.91005 0.00103 -0.00085 0.00693 0.00608 1.91613 A28 1.90047 -0.00017 0.00018 -0.00673 -0.00660 1.89386 A29 1.90994 0.00035 -0.00016 0.00548 0.00532 1.91526 A30 1.84681 0.00003 0.00071 0.00479 0.00552 1.85233 A31 2.19080 -0.00054 0.00009 -0.00060 -0.00051 2.19028 A32 2.05071 -0.00115 0.00009 -0.00498 -0.00489 2.04582 A33 2.04168 0.00169 -0.00019 0.00559 0.00540 2.04708 A34 2.12118 -0.00208 0.00120 -0.00490 -0.00370 2.11748 A35 2.12109 0.00179 -0.00098 0.00421 0.00323 2.12432 A36 2.04078 0.00029 -0.00024 0.00075 0.00051 2.04128 A37 1.94696 -0.00061 0.00027 -0.00096 -0.00103 1.94593 A38 2.20602 0.00015 -0.00007 0.00055 0.00013 2.20615 A39 2.13020 0.00045 0.00025 0.00034 0.00025 2.13046 A40 1.85796 0.00006 -0.00001 0.00091 0.00090 1.85886 D1 -3.14098 0.00018 0.00055 0.00098 0.00153 -3.13945 D2 -1.01240 0.00015 0.00033 0.00153 0.00186 -1.01054 D3 1.01072 0.00015 0.00034 0.00140 0.00175 1.01247 D4 -1.04033 -0.00007 0.00088 -0.00100 -0.00012 -1.04045 D5 1.08826 -0.00010 0.00066 -0.00046 0.00020 1.08846 D6 3.11137 -0.00010 0.00067 -0.00058 0.00009 3.11146 D7 1.04999 -0.00006 0.00089 -0.00095 -0.00006 1.04993 D8 -3.10462 -0.00009 0.00068 -0.00041 0.00027 -3.10435 D9 -1.08150 -0.00009 0.00069 -0.00053 0.00016 -1.08134 D10 -3.14061 0.00014 0.00111 0.00154 0.00264 -3.13796 D11 -1.00430 0.00005 0.00134 -0.00032 0.00102 -1.00328 D12 1.01365 0.00007 0.00139 -0.00034 0.00106 1.01471 D13 1.01166 0.00002 0.00125 0.00082 0.00207 1.01373 D14 -3.13522 -0.00007 0.00149 -0.00104 0.00045 -3.13477 D15 -1.11726 -0.00006 0.00154 -0.00105 0.00048 -1.11678 D16 -1.00612 0.00000 0.00122 0.00081 0.00203 -1.00409 D17 1.13019 -0.00008 0.00146 -0.00105 0.00041 1.13059 D18 -3.13505 -0.00007 0.00151 -0.00107 0.00044 -3.13460 D19 -3.10196 -0.00052 0.00569 -0.01237 -0.00668 -3.10863 D20 -0.98142 -0.00014 0.00478 -0.00810 -0.00332 -0.98474 D21 1.04336 -0.00016 0.00457 -0.00695 -0.00238 1.04097 D22 1.04285 -0.00018 0.00525 -0.00950 -0.00425 1.03860 D23 -3.11980 0.00020 0.00434 -0.00523 -0.00089 -3.12069 D24 -1.09502 0.00018 0.00413 -0.00409 0.00004 -1.09498 D25 -0.97540 -0.00028 0.00524 -0.01023 -0.00500 -0.98040 D26 1.14513 0.00011 0.00433 -0.00597 -0.00164 1.14349 D27 -3.11328 0.00009 0.00412 -0.00482 -0.00070 -3.11398 D28 3.14090 0.00067 -0.00043 0.01939 0.01895 -3.12334 D29 -1.01515 -0.00036 -0.00005 0.00363 0.00359 -1.01155 D30 1.00042 0.00022 0.00051 0.00989 0.01039 1.01081 D31 1.01515 0.00062 0.00025 0.01594 0.01618 1.03133 D32 -3.14089 -0.00040 0.00063 0.00017 0.00082 -3.14007 D33 -1.12533 0.00017 0.00119 0.00644 0.00762 -1.11770 D34 -1.00282 0.00031 0.00022 0.01434 0.01455 -0.98827 D35 1.12433 -0.00071 0.00060 -0.00142 -0.00081 1.12352 D36 3.13989 -0.00014 0.00116 0.00484 0.00600 -3.13730 D37 -2.50050 -0.00004 0.03249 0.09417 0.12667 -2.37383 D38 0.64013 0.00021 0.03256 0.08999 0.12256 0.76269 D39 1.65105 0.00092 0.03203 0.10945 0.14146 1.79251 D40 -1.49151 0.00117 0.03210 0.10526 0.13735 -1.35416 D41 -0.35996 0.00079 0.03117 0.10447 0.13564 -0.22432 D42 2.78066 0.00103 0.03124 0.10028 0.13154 2.91220 D43 -3.12555 -0.00013 0.00005 -0.00642 -0.00637 -3.13192 D44 0.03455 -0.00040 0.00220 -0.01121 -0.00901 0.02554 D45 0.01701 -0.00037 -0.00002 -0.00225 -0.00226 0.01475 D46 -3.10608 -0.00064 0.00213 -0.00704 -0.00490 -3.11098 D47 -3.08650 -0.00055 0.01725 -0.00096 0.01629 -3.07021 D48 0.05083 -0.00030 0.00312 -0.02094 -0.01781 0.03302 D49 0.03740 -0.00028 0.01519 0.00366 0.01884 0.05624 D50 -3.10845 -0.00002 0.00106 -0.01633 -0.01526 -3.12371 D51 -3.13841 0.00004 -0.00617 -0.01192 -0.01809 3.12668 D52 0.00723 -0.00020 0.00723 0.00706 0.01430 0.02153 Item Value Threshold Converged? Maximum Force 0.009978 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.285661 0.001800 NO RMS Displacement 0.063607 0.001200 NO Predicted change in Energy=-5.725562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010880 0.191160 0.052660 2 6 0 0.030718 0.172265 1.583961 3 6 0 1.427274 -0.121865 2.145683 4 6 0 1.475127 -0.147281 3.677898 5 6 0 2.885084 -0.396565 4.231438 6 6 0 2.936008 -0.447623 5.729394 7 6 0 3.857435 0.144093 6.494893 8 6 0 3.826055 0.023044 7.964622 9 8 0 4.797409 0.772059 8.546229 10 1 0 4.702058 0.650118 9.509382 11 8 0 3.025508 -0.619647 8.620044 12 1 0 4.650611 0.744463 6.068953 13 1 0 2.156091 -1.008808 6.233636 14 1 0 3.260255 -1.347884 3.837996 15 1 0 3.569258 0.375472 3.864310 16 1 0 1.100753 0.806259 4.071087 17 1 0 0.795876 -0.920209 4.052546 18 1 0 1.782603 -1.086009 1.755278 19 1 0 2.131242 0.635593 1.772657 20 1 0 -0.317255 1.139204 1.970868 21 1 0 -0.677168 -0.579655 1.961136 22 1 0 -1.019895 0.405666 -0.317267 23 1 0 0.664459 0.954889 -0.353543 24 1 0 0.295866 -0.775790 -0.362561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531983 0.000000 3 C 2.558714 1.533758 0.000000 4 C 3.932571 2.563787 1.533174 0.000000 5 C 5.118028 3.934476 2.559500 1.535097 0.000000 6 C 6.427869 5.099959 3.901971 2.536338 1.499691 7 C 7.514549 6.225898 4.989193 3.700776 2.522104 8 C 8.794856 7.425610 6.295650 4.892021 3.872747 9 O 9.777414 8.458976 7.288615 5.965181 4.862108 10 H 10.576011 9.212060 8.095939 6.712311 5.679228 11 O 9.125630 7.687805 6.687263 5.201116 4.396515 12 H 7.630953 6.464208 5.150969 4.073825 2.792042 13 H 6.658841 5.247059 4.246081 2.781678 2.216996 14 H 5.234286 4.221544 2.779724 2.157257 1.095700 15 H 5.232594 4.214564 2.790899 2.166426 1.094950 16 H 4.214479 2.780777 2.162224 1.097267 2.157854 17 H 4.229077 2.805865 2.161514 1.095061 2.161248 18 H 2.783281 2.163724 1.099203 2.161532 2.796813 19 H 2.782912 2.159278 1.099301 2.161787 2.771142 20 H 2.161521 1.098067 2.159685 2.789558 4.209957 21 H 2.163418 1.099431 2.161552 2.786862 4.228171 22 H 1.095888 2.184704 3.511844 4.742598 6.048400 23 H 1.097436 2.183587 2.826202 4.257286 5.270640 24 H 1.096127 2.181298 2.828248 4.255701 5.287030 6 7 8 9 10 6 C 0.000000 7 C 1.336093 0.000000 8 C 2.451522 1.475040 0.000000 9 O 3.589847 2.342194 1.357504 0.000000 10 H 4.314195 3.171213 1.883317 0.975512 0.000000 11 O 2.897147 2.406589 1.217992 2.254313 2.283428 12 H 2.115712 1.082126 2.189497 2.481775 3.442106 13 H 1.085108 2.071716 2.617214 3.936513 4.468164 14 H 2.119668 3.105112 4.385045 5.387436 6.183480 15 H 2.134719 2.656416 4.123434 4.856543 5.764157 16 H 2.773150 3.729959 4.816670 5.804596 6.524479 17 H 2.759587 4.058440 5.037464 6.250538 6.892114 18 H 4.187060 5.318085 6.630358 7.658883 8.465428 19 H 4.180523 5.051814 6.448879 7.280684 8.152682 20 H 5.218071 6.235791 7.371427 8.338463 9.069835 21 H 5.222283 6.453014 7.528885 8.669578 9.350103 22 H 7.275945 8.382261 9.603089 10.608338 11.373809 23 H 6.642973 7.599576 8.947396 9.814309 10.661725 24 H 6.647553 7.781750 9.079777 10.100806 10.904265 11 12 13 14 15 11 O 0.000000 12 H 3.318105 0.000000 13 H 2.569489 3.053475 0.000000 14 H 4.842873 3.359789 2.659557 0.000000 15 H 4.889062 2.483130 3.086580 1.751037 0.000000 16 H 5.141098 4.073915 3.014104 3.059104 2.514329 17 H 5.091525 4.657898 2.572001 2.510398 3.066898 18 H 6.991946 5.493987 4.494568 2.567050 3.126671 19 H 7.018692 4.981690 4.754472 3.078064 2.551581 20 H 7.647167 6.452118 5.376113 4.740290 4.390147 21 H 7.619216 6.856580 5.144491 4.429004 4.750418 22 H 9.863674 8.547119 7.416330 6.217783 6.208609 23 H 9.411640 7.561888 7.033634 5.441499 5.154014 24 H 9.389489 7.914503 6.857445 5.172965 5.468723 16 17 18 19 20 16 H 0.000000 17 H 1.753278 0.000000 18 H 3.067339 2.505705 0.000000 19 H 2.524642 3.066205 1.756634 0.000000 20 H 2.555880 3.132671 3.067157 2.507598 0.000000 21 H 3.087662 2.580665 2.519771 3.065864 1.756163 22 H 4.890325 4.914289 3.791376 3.788181 2.503466 23 H 4.448573 4.790291 3.140483 2.602715 2.529945 24 H 4.775768 4.445676 2.606121 3.149566 3.080261 21 22 23 24 21 H 0.000000 22 H 2.505881 0.000000 23 H 3.084239 1.772008 0.000000 24 H 2.526823 1.768931 1.769517 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.286689 -0.119023 -0.210239 2 6 0 -3.903788 0.502392 -0.430241 3 6 0 -2.769860 -0.307576 0.210517 4 6 0 -1.383325 0.311444 -0.001514 5 6 0 -0.250437 -0.529569 0.603288 6 6 0 1.106884 0.081817 0.421736 7 6 0 2.209589 -0.574088 0.048943 8 6 0 3.504117 0.119198 -0.089962 9 8 0 4.466261 -0.713784 -0.562443 10 1 0 5.280463 -0.181880 -0.638441 11 8 0 3.721898 1.295902 0.136853 12 1 0 2.192728 -1.631888 -0.178592 13 1 0 1.199662 1.147418 0.604343 14 1 0 -0.433819 -0.657188 1.675969 15 1 0 -0.263829 -1.535311 0.170601 16 1 0 -1.199799 0.437481 -1.075956 17 1 0 -1.361000 1.316626 0.432388 18 1 0 -2.959598 -0.412768 1.288098 19 1 0 -2.779563 -1.326846 -0.201135 20 1 0 -3.713813 0.598985 -1.507428 21 1 0 -3.892149 1.524628 -0.025710 22 1 0 -6.073952 0.480668 -0.680938 23 1 0 -5.338933 -1.130957 -0.631695 24 1 0 -5.520620 -0.193481 0.858044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6804220 0.3163944 0.3091897 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 488.8939681654 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999843 0.017686 0.000010 0.000636 Ang= 2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10356492. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1827 679. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 455. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1705 210. Error on total polarization charges = 0.00712 SCF Done: E(RB3LYP) = -463.742052763 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000018023 0.000165490 0.000040485 2 6 -0.000115517 -0.000701399 0.000019654 3 6 0.000090054 0.000374163 0.000079383 4 6 -0.000624306 0.001725955 -0.001068742 5 6 0.000498641 0.003005842 0.002107366 6 6 -0.001428253 -0.000568053 -0.003256938 7 6 0.002263797 0.001204033 0.002503024 8 6 -0.002739645 0.004304493 -0.000379595 9 8 0.001544132 -0.001077308 -0.000518289 10 1 -0.000083557 -0.000041115 0.000337497 11 8 -0.000251395 -0.002388564 0.000889498 12 1 0.002713090 0.001547330 -0.000978172 13 1 -0.002196550 -0.003494226 0.001050357 14 1 0.000291990 -0.003844498 -0.001110369 15 1 0.001794191 0.000804058 -0.000529771 16 1 -0.000512930 0.000972655 0.000250870 17 1 -0.001631559 -0.001986176 0.000884990 18 1 0.000115458 -0.000577021 -0.000260323 19 1 0.000433506 0.000341206 -0.000137583 20 1 -0.000210049 0.000578180 0.000336226 21 1 0.000019849 0.000061419 -0.000125370 22 1 -0.000050725 0.000207928 0.000019161 23 1 -0.000222033 -0.000096618 0.000129223 24 1 0.000283787 -0.000517775 -0.000282582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004304493 RMS 0.001399227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005009142 RMS 0.000969401 Search for a local minimum. Step number 5 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -8.14D-04 DEPred=-5.73D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.4270D+00 9.9276D-01 Trust test= 1.42D+00 RLast= 3.31D-01 DXMaxT set to 9.93D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00234 0.00310 0.00323 0.00338 Eigenvalues --- 0.01005 0.01569 0.01961 0.02236 0.02743 Eigenvalues --- 0.03400 0.03409 0.03436 0.03907 0.04753 Eigenvalues --- 0.04772 0.04782 0.05304 0.05440 0.05480 Eigenvalues --- 0.08241 0.08410 0.08416 0.08468 0.09551 Eigenvalues --- 0.12223 0.12281 0.12306 0.12905 0.15968 Eigenvalues --- 0.15998 0.16000 0.16000 0.16009 0.16071 Eigenvalues --- 0.21679 0.21901 0.21905 0.21917 0.21952 Eigenvalues --- 0.22056 0.24981 0.25044 0.28330 0.29017 Eigenvalues --- 0.29151 0.29205 0.31526 0.32142 0.32868 Eigenvalues --- 0.33284 0.33446 0.33457 0.33514 0.33561 Eigenvalues --- 0.33794 0.33833 0.33916 0.34072 0.34103 Eigenvalues --- 0.35006 0.35083 0.52058 0.53167 0.56569 Eigenvalues --- 0.94708 RFO step: Lambda=-6.57780042D-04 EMin= 8.73548380D-04 Quartic linear search produced a step of 1.02038. Iteration 1 RMS(Cart)= 0.09124825 RMS(Int)= 0.01889084 Iteration 2 RMS(Cart)= 0.03875289 RMS(Int)= 0.00070672 Iteration 3 RMS(Cart)= 0.00094333 RMS(Int)= 0.00004816 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00004816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89503 0.00009 0.00039 -0.00007 0.00032 2.89535 R2 2.07093 0.00008 0.00026 -0.00005 0.00020 2.07113 R3 2.07385 -0.00025 -0.00051 -0.00004 -0.00055 2.07330 R4 2.07138 0.00064 0.00141 0.00007 0.00148 2.07286 R5 2.89838 0.00014 0.00056 -0.00011 0.00045 2.89883 R6 2.07505 0.00069 0.00167 0.00005 0.00171 2.07676 R7 2.07762 -0.00010 -0.00016 -0.00009 -0.00025 2.07737 R8 2.89728 0.00017 0.00208 -0.00066 0.00142 2.89870 R9 2.07719 0.00064 0.00163 -0.00017 0.00146 2.07865 R10 2.07738 0.00056 0.00116 0.00001 0.00117 2.07854 R11 2.90091 0.00234 0.00740 0.00276 0.01015 2.91107 R12 2.07353 0.00111 0.00271 -0.00059 0.00212 2.07565 R13 2.06937 0.00272 0.00734 -0.00073 0.00661 2.07597 R14 2.83400 -0.00034 -0.00278 -0.00413 -0.00691 2.82709 R15 2.07057 0.00384 0.01171 -0.00127 0.01044 2.08101 R16 2.06916 0.00187 0.00458 -0.00148 0.00310 2.07226 R17 2.52485 0.00501 0.00776 -0.00134 0.00642 2.53127 R18 2.05056 0.00387 0.01077 -0.00199 0.00878 2.05933 R19 2.78742 0.00030 0.00126 0.00020 0.00146 2.78888 R20 2.04492 0.00323 0.00878 -0.00183 0.00695 2.05187 R21 2.56531 0.00035 0.00021 0.00028 0.00049 2.56580 R22 2.30167 0.00190 0.00132 0.00039 0.00171 2.30338 R23 1.84345 0.00035 0.00077 -0.00011 0.00066 1.84411 A1 1.94424 -0.00007 -0.00017 -0.00029 -0.00047 1.94377 A2 1.94105 -0.00010 -0.00044 -0.00016 -0.00060 1.94045 A3 1.93924 0.00012 0.00052 0.00023 0.00075 1.93998 A4 1.88119 -0.00003 -0.00100 -0.00008 -0.00108 1.88011 A5 1.87807 0.00009 0.00110 0.00026 0.00135 1.87942 A6 1.87705 -0.00001 0.00001 0.00006 0.00007 1.87712 A7 1.97487 -0.00011 -0.00004 -0.00042 -0.00046 1.97441 A8 1.90999 0.00012 0.00047 0.00018 0.00065 1.91064 A9 1.91120 -0.00006 -0.00056 0.00001 -0.00056 1.91064 A10 1.90538 -0.00002 0.00001 0.00017 0.00019 1.90557 A11 1.90654 0.00010 0.00017 0.00004 0.00020 1.90674 A12 1.85181 -0.00002 -0.00005 0.00006 0.00001 1.85182 A13 1.97971 -0.00029 -0.00111 -0.00079 -0.00190 1.97781 A14 1.90972 -0.00009 -0.00138 0.00012 -0.00126 1.90846 A15 1.90359 0.00027 0.00129 0.00097 0.00226 1.90584 A16 1.90744 0.00014 0.00010 -0.00084 -0.00074 1.90670 A17 1.90769 0.00002 0.00112 0.00006 0.00117 1.90886 A18 1.85131 -0.00004 0.00007 0.00057 0.00064 1.85195 A19 1.97330 -0.00057 -0.00210 -0.00153 -0.00364 1.96966 A20 1.91034 0.00007 0.00174 0.00069 0.00244 1.91278 A21 1.91161 0.00014 -0.00158 0.00063 -0.00097 1.91064 A22 1.90211 0.00042 0.00281 -0.00011 0.00270 1.90481 A23 1.90894 0.00003 -0.00138 -0.00032 -0.00171 1.90722 A24 1.85370 -0.00007 0.00072 0.00078 0.00150 1.85520 A25 1.97892 -0.00077 -0.00420 -0.00349 -0.00780 1.97112 A26 1.90287 -0.00016 -0.00582 -0.00452 -0.01049 1.89238 A27 1.91613 0.00063 0.00620 0.00084 0.00708 1.92321 A28 1.89386 0.00007 -0.00674 0.00066 -0.00627 1.88759 A29 1.91526 0.00023 0.00543 0.00213 0.00759 1.92285 A30 1.85233 0.00005 0.00564 0.00488 0.01058 1.86291 A31 2.19028 -0.00020 -0.00052 0.00094 0.00041 2.19069 A32 2.04582 -0.00068 -0.00499 -0.00207 -0.00706 2.03875 A33 2.04708 0.00089 0.00551 0.00116 0.00666 2.05374 A34 2.11748 -0.00124 -0.00377 0.00003 -0.00375 2.11373 A35 2.12432 0.00098 0.00329 -0.00104 0.00225 2.12656 A36 2.04128 0.00026 0.00052 0.00107 0.00157 2.04286 A37 1.94593 -0.00034 -0.00105 0.00061 -0.00067 1.94525 A38 2.20615 0.00012 0.00014 0.00073 0.00063 2.20679 A39 2.13046 0.00030 0.00026 0.00051 0.00054 2.13099 A40 1.85886 -0.00007 0.00092 -0.00069 0.00022 1.85909 D1 -3.13945 0.00010 0.00156 -0.00003 0.00153 -3.13791 D2 -1.01054 0.00009 0.00190 0.00004 0.00193 -1.00861 D3 1.01247 0.00009 0.00178 0.00021 0.00199 1.01446 D4 -1.04045 -0.00005 -0.00013 -0.00044 -0.00056 -1.04101 D5 1.08846 -0.00007 0.00021 -0.00037 -0.00017 1.08829 D6 3.11146 -0.00006 0.00009 -0.00020 -0.00010 3.11136 D7 1.04993 -0.00004 -0.00006 -0.00031 -0.00037 1.04956 D8 -3.10435 -0.00006 0.00027 -0.00025 0.00003 -3.10433 D9 -1.08134 -0.00005 0.00016 -0.00007 0.00009 -1.08126 D10 -3.13796 0.00008 0.00270 0.00142 0.00411 -3.13385 D11 -1.00328 0.00000 0.00104 -0.00012 0.00093 -1.00235 D12 1.01471 0.00005 0.00108 0.00117 0.00225 1.01696 D13 1.01373 0.00002 0.00211 0.00135 0.00346 1.01719 D14 -3.13477 -0.00007 0.00046 -0.00019 0.00027 -3.13450 D15 -1.11678 -0.00001 0.00049 0.00110 0.00160 -1.11518 D16 -1.00409 0.00000 0.00207 0.00116 0.00323 -1.00086 D17 1.13059 -0.00008 0.00042 -0.00037 0.00005 1.13064 D18 -3.13460 -0.00003 0.00045 0.00092 0.00137 -3.13323 D19 -3.10863 -0.00035 -0.00681 -0.00197 -0.00878 -3.11741 D20 -0.98474 -0.00014 -0.00338 -0.00266 -0.00604 -0.99078 D21 1.04097 -0.00010 -0.00243 -0.00096 -0.00340 1.03758 D22 1.03860 -0.00014 -0.00434 -0.00097 -0.00531 1.03329 D23 -3.12069 0.00007 -0.00091 -0.00166 -0.00257 -3.12326 D24 -1.09498 0.00011 0.00004 0.00004 0.00007 -1.09490 D25 -0.98040 -0.00018 -0.00510 -0.00122 -0.00632 -0.98672 D26 1.14349 0.00003 -0.00167 -0.00191 -0.00358 1.13991 D27 -3.11398 0.00007 -0.00072 -0.00022 -0.00094 -3.11492 D28 -3.12334 0.00035 0.01933 0.00394 0.02322 -3.10012 D29 -1.01155 -0.00019 0.00366 -0.00074 0.00297 -1.00859 D30 1.01081 0.00012 0.01061 0.00302 0.01361 1.02442 D31 1.03133 0.00033 0.01651 0.00416 0.02062 1.05195 D32 -3.14007 -0.00021 0.00084 -0.00052 0.00037 -3.13971 D33 -1.11770 0.00011 0.00778 0.00324 0.01101 -1.10670 D34 -0.98827 0.00016 0.01485 0.00347 0.01827 -0.97000 D35 1.12352 -0.00038 -0.00082 -0.00122 -0.00198 1.12153 D36 -3.13730 -0.00007 0.00612 0.00254 0.00866 -3.12864 D37 -2.37383 0.00006 0.12925 0.13624 0.26553 -2.10830 D38 0.76269 0.00027 0.12506 0.14444 0.26954 1.03223 D39 1.79251 0.00072 0.14434 0.14380 0.28809 2.08060 D40 -1.35416 0.00093 0.14015 0.15200 0.29210 -1.06206 D41 -0.22432 0.00050 0.13840 0.13645 0.27486 0.05054 D42 2.91220 0.00071 0.13422 0.14465 0.27887 -3.09212 D43 -3.13192 -0.00019 -0.00650 0.00032 -0.00618 -3.13810 D44 0.02554 -0.00039 -0.00920 -0.00378 -0.01297 0.01256 D45 0.01475 -0.00039 -0.00231 -0.00788 -0.01018 0.00457 D46 -3.11098 -0.00060 -0.00500 -0.01197 -0.01698 -3.12796 D47 -3.07021 -0.00165 0.01662 -0.03205 -0.01543 -3.08564 D48 0.03302 0.00089 -0.01818 0.02244 0.00427 0.03728 D49 0.05624 -0.00145 0.01922 -0.02816 -0.00894 0.04730 D50 -3.12371 0.00110 -0.01557 0.02633 0.01075 -3.11296 D51 3.12668 0.00118 -0.01846 0.02607 0.00762 3.13430 D52 0.02153 -0.00124 0.01459 -0.02568 -0.01109 0.01043 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.515855 0.001800 NO RMS Displacement 0.128595 0.001200 NO Predicted change in Energy=-7.943194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030587 0.227574 0.090325 2 6 0 0.050561 0.230962 1.620323 3 6 0 1.440510 -0.142990 2.150742 4 6 0 1.523895 -0.151502 3.682373 5 6 0 2.932450 -0.495039 4.202957 6 6 0 3.002579 -0.559426 5.695958 7 6 0 3.793741 0.193923 6.471044 8 6 0 3.787354 0.045656 7.939374 9 8 0 4.607899 0.949743 8.533389 10 1 0 4.543844 0.793098 9.494464 11 8 0 3.132048 -0.755353 8.583323 12 1 0 4.459462 0.943127 6.053336 13 1 0 2.351642 -1.281787 6.187929 14 1 0 3.220667 -1.479833 3.803198 15 1 0 3.663777 0.227231 3.820857 16 1 0 1.225263 0.830687 4.072989 17 1 0 0.802111 -0.875548 4.084386 18 1 0 1.722461 -1.134456 1.766764 19 1 0 2.182750 0.562295 1.748907 20 1 0 -0.225269 1.224846 1.999603 21 1 0 -0.693184 -0.468237 2.028272 22 1 0 -1.033252 0.501820 -0.257035 23 1 0 0.680508 0.940152 -0.345910 24 1 0 0.203261 -0.763994 -0.316269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532152 0.000000 3 C 2.558664 1.533996 0.000000 4 C 3.932293 2.563014 1.533923 0.000000 5 C 5.120107 3.937303 2.561525 1.540471 0.000000 6 C 6.422039 5.094107 3.896414 2.531291 1.496034 7 C 7.439098 6.127174 4.931147 3.612229 2.522044 8 C 8.730254 7.343593 6.249122 4.825367 3.870920 9 O 9.660352 8.311225 7.208648 5.852877 4.862835 10 H 10.472968 9.083373 8.027278 6.617609 5.679430 11 O 9.115888 7.678004 6.679400 5.193274 4.392631 12 H 7.498670 6.292630 5.052124 3.929024 2.797140 13 H 6.718181 5.333517 4.292540 2.870630 2.212787 14 H 5.222194 4.212046 2.772493 2.158262 1.101225 15 H 5.250257 4.230566 2.805221 2.177547 1.096592 16 H 4.219303 2.784810 2.165505 1.098389 2.165393 17 H 4.226439 2.803711 2.164064 1.098558 2.167300 18 H 2.781861 2.163576 1.099973 2.162218 2.794273 19 H 2.785999 2.161607 1.099917 2.163767 2.775314 20 H 2.162821 1.098973 2.160704 2.790274 4.217104 21 H 2.163060 1.099299 2.161813 2.784208 4.227907 22 H 1.095996 2.184603 3.511790 4.741811 6.050789 23 H 1.097143 2.183085 2.825610 4.257943 5.274771 24 H 1.096909 2.182577 2.828882 4.255392 5.286228 6 7 8 9 10 6 C 0.000000 7 C 1.339488 0.000000 8 C 2.452531 1.475811 0.000000 9 O 3.592445 2.342517 1.357764 0.000000 10 H 4.316649 3.172181 1.883945 0.975861 0.000000 11 O 2.896899 2.408461 1.218898 2.255656 2.284961 12 H 2.123180 1.085805 2.194157 2.484500 3.445430 13 H 1.089752 2.082672 2.625059 3.946088 4.477061 14 H 2.115952 3.201137 4.444796 5.495632 6.269571 15 H 2.138227 2.653580 4.124369 4.860180 5.769275 16 H 2.779442 3.571164 4.704202 5.599247 6.356632 17 H 2.745753 3.973632 4.961978 6.132646 6.786301 18 H 4.172281 5.308958 6.614950 7.645708 8.449438 19 H 4.184446 5.002956 6.415883 7.215307 8.100721 20 H 5.221655 6.099920 7.264469 8.131762 8.894030 21 H 5.207582 6.348951 7.435081 8.510505 9.206598 22 H 7.269959 8.286236 9.519845 10.454414 11.237462 23 H 6.644165 7.531264 8.893737 9.709091 10.572604 24 H 6.635126 7.738007 9.036420 10.032655 10.840464 11 12 13 14 15 11 O 0.000000 12 H 3.323808 0.000000 13 H 2.573729 3.067778 0.000000 14 H 4.835527 3.531073 2.545854 0.000000 15 H 4.891757 2.475800 3.098687 1.763726 0.000000 16 H 5.147277 3.794003 3.194409 3.064788 2.524694 17 H 5.067888 4.534376 2.644044 2.508713 3.078100 18 H 6.971092 5.493835 4.468140 2.551660 3.137228 19 H 7.024714 4.884318 4.809790 3.076958 2.568791 20 H 7.651022 6.201518 5.519579 4.737375 4.408728 21 H 7.594967 6.689010 5.218771 4.414965 4.762368 22 H 9.853027 8.377675 7.495086 6.205503 6.226290 23 H 9.413607 7.431747 7.100757 5.433584 5.173983 24 H 9.369130 7.848654 6.869369 5.156274 5.483932 16 17 18 19 20 16 H 0.000000 17 H 1.757961 0.000000 18 H 3.070450 2.507079 0.000000 19 H 2.527879 3.070508 1.758166 0.000000 20 H 2.560925 3.132649 3.068253 2.510056 0.000000 21 H 3.090067 2.574765 2.519439 3.067742 1.756786 22 H 4.894706 4.910564 3.790398 3.790795 2.503601 23 H 4.453696 4.789476 3.138958 2.605334 2.530398 24 H 4.780489 4.442615 2.604656 3.153152 3.082594 21 22 23 24 21 H 0.000000 22 H 2.505850 0.000000 23 H 3.083396 1.771159 0.000000 24 H 2.527441 1.770525 1.769959 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.255197 -0.128009 -0.244635 2 6 0 -3.852406 0.387940 -0.581483 3 6 0 -2.754388 -0.243326 0.283965 4 6 0 -1.349171 0.278097 -0.042232 5 6 0 -0.251461 -0.387444 0.809319 6 6 0 1.113109 0.159904 0.532778 7 6 0 2.163818 -0.550373 0.101795 8 6 0 3.471642 0.090721 -0.136136 9 8 0 4.374380 -0.792577 -0.634504 10 1 0 5.203253 -0.295613 -0.769793 11 8 0 3.749091 1.262187 0.054658 12 1 0 2.092915 -1.615682 -0.095846 13 1 0 1.257070 1.227537 0.697083 14 1 0 -0.481960 -0.213534 1.872015 15 1 0 -0.261127 -1.473462 0.657707 16 1 0 -1.131534 0.109927 -1.105628 17 1 0 -1.317434 1.365497 0.110684 18 1 0 -2.973636 -0.055118 1.345308 19 1 0 -2.776822 -1.335630 0.156737 20 1 0 -3.634591 0.192064 -1.640695 21 1 0 -3.825171 1.480341 -0.461576 22 1 0 -6.015765 0.338235 -0.881313 23 1 0 -5.322344 -1.214083 -0.384846 24 1 0 -5.516291 0.087588 0.798705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2903064 0.3200561 0.3155385 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 489.4765274348 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997026 0.077042 -0.000047 0.001765 Ang= 8.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10401132. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1851 700. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1511 357. Error on total polarization charges = 0.00715 SCF Done: E(RB3LYP) = -463.742744152 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004517 0.000018222 -0.000012951 2 6 -0.000071143 -0.000164854 0.000027824 3 6 0.000067719 -0.000048049 0.000069434 4 6 -0.000825448 0.000644041 -0.000470445 5 6 0.001026295 -0.000841114 -0.000152778 6 6 -0.000027757 -0.000892150 0.000001447 7 6 0.000465231 0.000388709 0.000783463 8 6 -0.001959067 0.001776247 -0.000139642 9 8 0.000833524 -0.000500529 -0.000148048 10 1 -0.000039359 -0.000059412 0.000008475 11 8 0.000401108 -0.000707739 0.000085375 12 1 0.000557593 0.000198925 -0.000147558 13 1 -0.000231417 -0.000366428 0.000315086 14 1 -0.000133729 0.000125248 -0.000294298 15 1 -0.000013441 0.000466751 -0.000181619 16 1 0.000105792 0.000109402 0.000093948 17 1 -0.000241276 -0.000207056 0.000177404 18 1 0.000019559 -0.000073766 -0.000069186 19 1 0.000066963 0.000075677 0.000040318 20 1 -0.000041073 0.000098086 0.000056981 21 1 0.000038658 0.000009961 -0.000033890 22 1 -0.000002914 0.000039322 0.000002478 23 1 -0.000048078 -0.000009767 0.000033539 24 1 0.000056778 -0.000079726 -0.000045358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959067 RMS 0.000453847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023891 RMS 0.000262522 Search for a local minimum. Step number 6 out of a maximum of 125 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 DE= -6.91D-04 DEPred=-7.94D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 1.6696D+00 2.0547D+00 Trust test= 8.70D-01 RLast= 6.85D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00234 0.00309 0.00316 0.00338 Eigenvalues --- 0.00917 0.01601 0.01945 0.02235 0.02707 Eigenvalues --- 0.03408 0.03425 0.03438 0.04003 0.04756 Eigenvalues --- 0.04775 0.04783 0.05323 0.05441 0.05477 Eigenvalues --- 0.07240 0.08372 0.08411 0.08442 0.09457 Eigenvalues --- 0.12189 0.12272 0.12291 0.12833 0.15968 Eigenvalues --- 0.15999 0.16000 0.16000 0.16011 0.16051 Eigenvalues --- 0.21180 0.21900 0.21904 0.21921 0.21975 Eigenvalues --- 0.22049 0.24977 0.25046 0.27595 0.29017 Eigenvalues --- 0.29150 0.29205 0.31526 0.31718 0.32772 Eigenvalues --- 0.33249 0.33427 0.33458 0.33509 0.33543 Eigenvalues --- 0.33737 0.33814 0.33842 0.34070 0.34103 Eigenvalues --- 0.34335 0.35097 0.52051 0.53147 0.55245 Eigenvalues --- 0.94573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.33859713D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93331 0.06669 Iteration 1 RMS(Cart)= 0.02875591 RMS(Int)= 0.00063749 Iteration 2 RMS(Cart)= 0.00081869 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 0.00002 -0.00002 0.00020 0.00018 2.89553 R2 2.07113 0.00001 -0.00001 0.00012 0.00011 2.07124 R3 2.07330 -0.00005 0.00004 -0.00039 -0.00035 2.07295 R4 2.07286 0.00010 -0.00010 0.00094 0.00085 2.07370 R5 2.89883 0.00003 -0.00003 0.00030 0.00027 2.89910 R6 2.07676 0.00012 -0.00011 0.00112 0.00101 2.07777 R7 2.07737 -0.00004 0.00002 -0.00027 -0.00025 2.07712 R8 2.89870 -0.00007 -0.00009 -0.00000 -0.00010 2.89860 R9 2.07865 0.00010 -0.00010 0.00100 0.00090 2.07955 R10 2.07854 0.00008 -0.00008 0.00078 0.00070 2.07925 R11 2.91107 0.00094 -0.00068 0.00588 0.00520 2.91627 R12 2.07565 0.00010 -0.00014 0.00142 0.00128 2.07693 R13 2.07597 0.00036 -0.00044 0.00406 0.00362 2.07959 R14 2.82709 0.00077 0.00046 0.00254 0.00300 2.83009 R15 2.08101 -0.00004 -0.00070 0.00417 0.00347 2.08449 R16 2.07226 0.00036 -0.00021 0.00296 0.00275 2.07501 R17 2.53127 0.00102 -0.00043 0.00476 0.00433 2.53560 R18 2.05933 0.00052 -0.00059 0.00537 0.00479 2.06412 R19 2.78888 -0.00024 -0.00010 -0.00030 -0.00040 2.78848 R20 2.05187 0.00054 -0.00046 0.00470 0.00423 2.05611 R21 2.56580 0.00004 -0.00003 0.00045 0.00042 2.56622 R22 2.30338 0.00030 -0.00011 0.00112 0.00101 2.30439 R23 1.84411 0.00002 -0.00004 0.00033 0.00029 1.84440 A1 1.94377 -0.00001 0.00003 -0.00016 -0.00013 1.94364 A2 1.94045 -0.00003 0.00004 -0.00061 -0.00057 1.93987 A3 1.93998 0.00002 -0.00005 0.00058 0.00053 1.94052 A4 1.88011 -0.00001 0.00007 -0.00076 -0.00069 1.87942 A5 1.87942 0.00002 -0.00009 0.00098 0.00089 1.88032 A6 1.87712 0.00000 -0.00000 -0.00001 -0.00002 1.87710 A7 1.97441 -0.00002 0.00003 -0.00023 -0.00020 1.97421 A8 1.91064 0.00001 -0.00004 0.00036 0.00032 1.91096 A9 1.91064 0.00001 0.00004 -0.00027 -0.00023 1.91041 A10 1.90557 0.00002 -0.00001 0.00045 0.00044 1.90600 A11 1.90674 -0.00001 -0.00001 -0.00034 -0.00036 1.90639 A12 1.85182 -0.00000 -0.00000 0.00004 0.00004 1.85186 A13 1.97781 -0.00004 0.00013 -0.00063 -0.00051 1.97730 A14 1.90846 -0.00007 0.00008 -0.00149 -0.00140 1.90706 A15 1.90584 0.00011 -0.00015 0.00194 0.00179 1.90763 A16 1.90670 0.00008 0.00005 0.00029 0.00034 1.90704 A17 1.90886 -0.00007 -0.00008 -0.00031 -0.00039 1.90847 A18 1.85195 0.00000 -0.00004 0.00026 0.00021 1.85216 A19 1.96966 -0.00012 0.00024 -0.00155 -0.00131 1.96836 A20 1.91278 0.00010 -0.00016 0.00168 0.00152 1.91430 A21 1.91064 0.00005 0.00006 0.00007 0.00013 1.91077 A22 1.90481 -0.00002 -0.00018 0.00109 0.00091 1.90572 A23 1.90722 -0.00000 0.00011 -0.00182 -0.00170 1.90552 A24 1.85520 -0.00001 -0.00010 0.00065 0.00055 1.85576 A25 1.97112 -0.00057 0.00052 -0.00442 -0.00389 1.96722 A26 1.89238 -0.00002 0.00070 -0.00233 -0.00162 1.89076 A27 1.92321 -0.00007 -0.00047 -0.00056 -0.00104 1.92217 A28 1.88759 0.00045 0.00042 0.00391 0.00434 1.89192 A29 1.92285 0.00025 -0.00051 0.00162 0.00110 1.92395 A30 1.86291 0.00001 -0.00071 0.00217 0.00146 1.86437 A31 2.19069 -0.00012 -0.00003 -0.00074 -0.00078 2.18992 A32 2.03875 0.00016 0.00047 -0.00040 0.00006 2.03881 A33 2.05374 -0.00004 -0.00044 0.00113 0.00067 2.05440 A34 2.11373 -0.00028 0.00025 -0.00349 -0.00326 2.11047 A35 2.12656 0.00023 -0.00015 0.00300 0.00283 2.12940 A36 2.04286 0.00005 -0.00011 0.00058 0.00046 2.04331 A37 1.94525 -0.00007 0.00004 -0.00050 -0.00050 1.94475 A38 2.20679 0.00001 -0.00004 0.00052 0.00043 2.20721 A39 2.13099 0.00008 -0.00004 0.00031 0.00023 2.13122 A40 1.85909 -0.00013 -0.00001 -0.00086 -0.00087 1.85821 D1 -3.13791 0.00001 -0.00010 -0.00211 -0.00221 -3.14012 D2 -1.00861 0.00002 -0.00013 -0.00142 -0.00155 -1.01016 D3 1.01446 0.00003 -0.00013 -0.00131 -0.00145 1.01301 D4 -1.04101 -0.00003 0.00004 -0.00360 -0.00357 -1.04458 D5 1.08829 -0.00001 0.00001 -0.00292 -0.00291 1.08539 D6 3.11136 -0.00001 0.00001 -0.00281 -0.00280 3.10856 D7 1.04956 -0.00003 0.00002 -0.00364 -0.00361 1.04594 D8 -3.10433 -0.00002 -0.00000 -0.00295 -0.00295 -3.10728 D9 -1.08126 -0.00001 -0.00001 -0.00284 -0.00285 -1.08411 D10 -3.13385 -0.00003 -0.00027 -0.00482 -0.00509 -3.13894 D11 -1.00235 -0.00001 -0.00006 -0.00596 -0.00602 -1.00837 D12 1.01696 0.00001 -0.00015 -0.00540 -0.00555 1.01141 D13 1.01719 -0.00004 -0.00023 -0.00545 -0.00569 1.01150 D14 -3.13450 -0.00001 -0.00002 -0.00660 -0.00662 -3.14111 D15 -1.11518 0.00001 -0.00011 -0.00604 -0.00614 -1.12133 D16 -1.00086 -0.00004 -0.00022 -0.00557 -0.00578 -1.00664 D17 1.13064 -0.00002 -0.00000 -0.00671 -0.00671 1.12393 D18 -3.13323 0.00000 -0.00009 -0.00615 -0.00624 -3.13947 D19 -3.11741 -0.00009 0.00059 -0.02403 -0.02344 -3.14086 D20 -0.99078 -0.00012 0.00040 -0.02248 -0.02208 -1.01286 D21 1.03758 -0.00005 0.00023 -0.02070 -0.02047 1.01711 D22 1.03329 -0.00003 0.00035 -0.02190 -0.02154 1.01175 D23 -3.12326 -0.00006 0.00017 -0.02035 -0.02018 3.13975 D24 -1.09490 0.00001 -0.00000 -0.01857 -0.01857 -1.11347 D25 -0.98672 -0.00004 0.00042 -0.02219 -0.02177 -1.00849 D26 1.13991 -0.00007 0.00024 -0.02065 -0.02041 1.11951 D27 -3.11492 0.00001 0.00006 -0.01886 -0.01880 -3.13372 D28 -3.10012 -0.00008 -0.00155 0.00533 0.00378 -3.09634 D29 -1.00859 0.00011 -0.00020 0.00588 0.00568 -1.00290 D30 1.02442 0.00006 -0.00091 0.00684 0.00593 1.03036 D31 1.05195 -0.00012 -0.00138 0.00344 0.00207 1.05402 D32 -3.13971 0.00007 -0.00002 0.00400 0.00397 -3.13573 D33 -1.10670 0.00002 -0.00073 0.00496 0.00422 -1.10248 D34 -0.97000 -0.00010 -0.00122 0.00307 0.00185 -0.96815 D35 1.12153 0.00009 0.00013 0.00362 0.00375 1.12529 D36 -3.12864 0.00005 -0.00058 0.00458 0.00400 -3.12464 D37 -2.10830 0.00017 -0.01771 0.00264 -0.01507 -2.12337 D38 1.03223 -0.00004 -0.01798 -0.00748 -0.02546 1.00677 D39 2.08060 0.00025 -0.01921 0.00566 -0.01355 2.06705 D40 -1.06206 0.00004 -0.01948 -0.00446 -0.02394 -1.08599 D41 0.05054 -0.00015 -0.01833 -0.00007 -0.01840 0.03214 D42 -3.09212 -0.00036 -0.01860 -0.01019 -0.02879 -3.12091 D43 -3.13810 -0.00040 0.00041 -0.01310 -0.01268 3.13240 D44 0.01256 -0.00051 0.00087 -0.02463 -0.02377 -0.01121 D45 0.00457 -0.00019 0.00068 -0.00290 -0.00221 0.00236 D46 -3.12796 -0.00030 0.00113 -0.01443 -0.01330 -3.14126 D47 -3.08564 -0.00093 0.00103 -0.04969 -0.04865 -3.13429 D48 0.03728 0.00036 -0.00028 -0.02995 -0.03023 0.00706 D49 0.04730 -0.00082 0.00060 -0.03867 -0.03808 0.00922 D50 -3.11296 0.00047 -0.00072 -0.01893 -0.01965 -3.13261 D51 3.13430 0.00062 -0.00051 0.00821 0.00770 -3.14118 D52 0.01043 -0.00061 0.00074 -0.01054 -0.00980 0.00064 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.119914 0.001800 NO RMS Displacement 0.028908 0.001200 NO Predicted change in Energy=-6.783238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033054 0.215321 0.087224 2 6 0 0.045198 0.215160 1.617471 3 6 0 1.442203 -0.130396 2.149021 4 6 0 1.524223 -0.135338 3.680690 5 6 0 2.934307 -0.483198 4.202408 6 6 0 2.998020 -0.548364 5.697253 7 6 0 3.801094 0.193153 6.475455 8 6 0 3.772939 0.054257 7.944236 9 8 0 4.653346 0.899687 8.539434 10 1 0 4.575685 0.748362 9.500513 11 8 0 3.068592 -0.705895 8.586947 12 1 0 4.498846 0.917176 6.059797 13 1 0 2.324249 -1.253641 6.188887 14 1 0 3.220293 -1.468979 3.798430 15 1 0 3.667174 0.240753 3.822262 16 1 0 1.227356 0.848484 4.070443 17 1 0 0.800528 -0.859327 4.084603 18 1 0 1.742482 -1.117427 1.766149 19 1 0 2.172172 0.588164 1.747205 20 1 0 -0.253610 1.201650 2.000180 21 1 0 -0.683358 -0.501992 2.021285 22 1 0 -1.041459 0.466759 -0.260960 23 1 0 0.660652 0.947287 -0.344420 24 1 0 0.226613 -0.768705 -0.323214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532247 0.000000 3 C 2.558693 1.534137 0.000000 4 C 3.932057 2.562662 1.533872 0.000000 5 C 5.121318 3.939106 2.562663 1.543222 0.000000 6 C 6.422076 5.093795 3.896821 2.531639 1.497620 7 C 7.450549 6.140623 4.938328 3.619774 2.524978 8 C 8.731790 7.345059 6.249076 4.823950 3.872136 9 O 9.688682 8.343690 7.225641 5.871122 4.865928 10 H 10.494504 9.107797 8.039612 6.630436 5.681617 11 O 9.094731 7.652636 6.665075 5.175129 4.392243 12 H 7.530096 6.329460 5.072932 3.951749 2.803341 13 H 6.704105 5.315006 4.284881 2.860366 2.216270 14 H 5.214805 4.204062 2.770192 2.160814 1.103064 15 H 5.257646 4.240338 2.808555 2.180304 1.098048 16 H 4.225584 2.795651 2.167078 1.099065 2.168980 17 H 4.222413 2.794957 2.165541 1.100472 2.169876 18 H 2.783440 2.163022 1.100450 2.162777 2.785328 19 H 2.785242 2.163326 1.100290 2.163714 2.785083 20 H 2.163537 1.099507 2.161546 2.787892 4.225084 21 H 2.162875 1.099167 2.161576 2.785942 4.224352 22 H 1.096054 2.184635 3.511863 4.741503 6.052337 23 H 1.096958 2.182616 2.826565 4.256683 5.281046 24 H 1.097357 2.183382 2.827904 4.256312 5.281513 6 7 8 9 10 6 C 0.000000 7 C 1.341780 0.000000 8 C 2.452057 1.475602 0.000000 9 O 3.593737 2.342121 1.357987 0.000000 10 H 4.316863 3.171627 1.883662 0.976014 0.000000 11 O 2.894844 2.408991 1.219431 2.256456 2.284906 12 H 2.128785 1.088045 2.196061 2.484507 3.445712 13 H 1.092285 2.087200 2.624985 3.947984 4.477035 14 H 2.121901 3.204134 4.451221 5.490112 6.266373 15 H 2.141510 2.656998 4.127546 4.863994 5.772833 16 H 2.780818 3.582970 4.702878 5.631333 6.380203 17 H 2.743412 3.978352 4.956473 6.146857 6.794745 18 H 4.165788 5.304062 6.607901 7.643249 8.445626 19 H 4.192446 5.016550 6.422671 7.237931 8.118887 20 H 5.225322 6.122563 7.270585 8.181151 8.932108 21 H 5.202637 6.358708 7.432990 8.539987 9.228205 22 H 7.269675 8.300872 9.522281 10.491194 11.265787 23 H 6.648465 7.545979 8.898632 9.739956 10.596687 24 H 6.631386 7.741059 9.033517 10.046194 10.849955 11 12 13 14 15 11 O 0.000000 12 H 3.326631 0.000000 13 H 2.569973 3.075383 0.000000 14 H 4.851309 3.527352 2.561943 0.000000 15 H 4.894555 2.481087 3.104445 1.767329 0.000000 16 H 5.119087 3.829477 3.179609 3.068620 2.526587 17 H 5.043684 4.553560 2.627779 2.511739 3.081665 18 H 6.960690 5.492956 4.462916 2.537259 3.126770 19 H 7.018562 4.911223 4.810812 3.088352 2.581004 20 H 7.619793 6.256776 5.497188 4.736451 4.428978 21 H 7.564827 6.721522 5.194187 4.396795 4.766793 22 H 9.826143 8.417234 7.475848 6.195826 6.236586 23 H 9.396835 7.466367 7.091950 5.436297 5.186483 24 H 9.352633 7.863650 6.858769 5.142029 5.481007 16 17 18 19 20 16 H 0.000000 17 H 1.760398 0.000000 18 H 3.072447 2.515774 0.000000 19 H 2.521483 3.072469 1.758986 0.000000 20 H 2.569820 3.115068 3.068757 2.514911 0.000000 21 H 3.110251 2.566493 2.515662 3.068813 1.757135 22 H 4.904517 4.902585 3.790666 3.791423 2.504701 23 H 4.452183 4.785360 3.144504 2.605487 2.529372 24 H 4.787589 4.445947 2.604785 3.148480 3.084002 21 22 23 24 21 H 0.000000 22 H 2.505066 0.000000 23 H 3.082748 1.770608 0.000000 24 H 2.529004 1.771511 1.770160 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.258539 -0.099808 -0.246747 2 6 0 -3.856791 0.451539 -0.527638 3 6 0 -2.754873 -0.280578 0.249122 4 6 0 -1.350179 0.270571 -0.026260 5 6 0 -0.251164 -0.474765 0.759981 6 6 0 1.112158 0.103959 0.537948 7 6 0 2.171553 -0.562323 0.054083 8 6 0 3.469953 0.112717 -0.135333 9 8 0 4.401151 -0.736116 -0.641774 10 1 0 5.223837 -0.219607 -0.736692 11 8 0 3.723807 1.278885 0.114908 12 1 0 2.117343 -1.615588 -0.213374 13 1 0 1.245084 1.160030 0.783164 14 1 0 -0.487293 -0.406926 1.835337 15 1 0 -0.257859 -1.541541 0.499874 16 1 0 -1.131658 0.206543 -1.101477 17 1 0 -1.318133 1.339632 0.232816 18 1 0 -2.965727 -0.215007 1.327189 19 1 0 -2.782245 -1.351250 -0.002968 20 1 0 -3.645423 0.384991 -1.604583 21 1 0 -3.826993 1.521245 -0.276620 22 1 0 -6.022225 0.441960 -0.816489 23 1 0 -5.328812 -1.159951 -0.519650 24 1 0 -5.512274 -0.014552 0.817463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3297515 0.3199932 0.3148178 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 489.2628969043 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999110 -0.042178 0.000144 -0.000575 Ang= -4.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10367643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1562 901. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1826 675. Error on total polarization charges = 0.00712 SCF Done: E(RB3LYP) = -463.742789129 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004954 -0.000041281 -0.000028641 2 6 0.000010159 0.000208313 0.000005038 3 6 0.000068355 -0.000133849 0.000019349 4 6 -0.000402119 -0.000330653 0.000375112 5 6 0.000742693 -0.001072591 -0.000322916 6 6 0.000174712 0.000383279 0.000684274 7 6 -0.000552687 -0.000394306 -0.000837515 8 6 -0.000001755 -0.000229077 0.000078159 9 8 -0.000080690 -0.000161330 0.000132715 10 1 0.000014474 0.000043308 -0.000083015 11 8 0.000286667 0.000390185 -0.000241312 12 1 -0.000877950 -0.000643214 0.000327839 13 1 0.000822579 0.000910451 -0.000398390 14 1 -0.000382218 0.001159669 0.000294297 15 1 -0.000468386 -0.000351468 0.000225232 16 1 0.000220812 -0.000356805 -0.000093475 17 1 0.000538413 0.000590910 -0.000272530 18 1 -0.000011098 0.000182836 0.000099210 19 1 -0.000165745 -0.000091308 0.000050385 20 1 0.000039664 -0.000179444 -0.000107430 21 1 0.000023157 -0.000017921 0.000042730 22 1 0.000015321 -0.000066710 -0.000001682 23 1 0.000062473 0.000032507 -0.000041328 24 1 -0.000071877 0.000168500 0.000093892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159669 RMS 0.000382146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634113 RMS 0.000292371 Search for a local minimum. Step number 7 out of a maximum of 125 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 DE= -4.50D-05 DEPred=-6.78D-05 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.8079D+00 3.5056D-01 Trust test= 6.63D-01 RLast= 1.17D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00236 0.00306 0.00317 0.00337 Eigenvalues --- 0.00877 0.01582 0.01950 0.02235 0.02837 Eigenvalues --- 0.03422 0.03439 0.03443 0.03913 0.04760 Eigenvalues --- 0.04776 0.04783 0.05336 0.05449 0.05478 Eigenvalues --- 0.06958 0.08354 0.08409 0.08437 0.09329 Eigenvalues --- 0.12191 0.12266 0.12304 0.12808 0.15957 Eigenvalues --- 0.15999 0.16000 0.16000 0.16009 0.16089 Eigenvalues --- 0.21416 0.21900 0.21904 0.21917 0.21984 Eigenvalues --- 0.22087 0.24990 0.25048 0.28201 0.29017 Eigenvalues --- 0.29145 0.29205 0.31416 0.32481 0.32991 Eigenvalues --- 0.33310 0.33453 0.33465 0.33517 0.33573 Eigenvalues --- 0.33797 0.33834 0.33992 0.34073 0.34103 Eigenvalues --- 0.35062 0.37555 0.52061 0.53177 0.59090 Eigenvalues --- 0.94852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.62763154D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94425 0.15450 -0.09875 Iteration 1 RMS(Cart)= 0.01846417 RMS(Int)= 0.00013438 Iteration 2 RMS(Cart)= 0.00019100 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89553 -0.00002 0.00002 -0.00008 -0.00006 2.89547 R2 2.07124 -0.00003 0.00001 -0.00008 -0.00007 2.07117 R3 2.07295 0.00008 -0.00004 0.00022 0.00019 2.07314 R4 2.07370 -0.00020 0.00010 -0.00062 -0.00052 2.07318 R5 2.89910 -0.00003 0.00003 -0.00012 -0.00009 2.89901 R6 2.07777 -0.00021 0.00011 -0.00069 -0.00058 2.07719 R7 2.07712 0.00001 -0.00001 0.00006 0.00005 2.07718 R8 2.89860 -0.00013 0.00015 -0.00044 -0.00029 2.89831 R9 2.07955 -0.00020 0.00009 -0.00065 -0.00056 2.07899 R10 2.07925 -0.00019 0.00008 -0.00056 -0.00048 2.07876 R11 2.91627 -0.00035 0.00071 -0.00121 -0.00050 2.91577 R12 2.07693 -0.00041 0.00014 -0.00120 -0.00106 2.07587 R13 2.07959 -0.00084 0.00045 -0.00274 -0.00229 2.07730 R14 2.83009 -0.00036 -0.00085 0.00002 -0.00083 2.82926 R15 2.08449 -0.00124 0.00084 -0.00447 -0.00363 2.08086 R16 2.07501 -0.00062 0.00015 -0.00174 -0.00158 2.07343 R17 2.53560 -0.00163 0.00039 -0.00266 -0.00227 2.53333 R18 2.06412 -0.00127 0.00060 -0.00366 -0.00306 2.06105 R19 2.78848 -0.00012 0.00017 -0.00056 -0.00039 2.78809 R20 2.05611 -0.00112 0.00045 -0.00302 -0.00257 2.05353 R21 2.56622 -0.00009 0.00002 -0.00026 -0.00024 2.56599 R22 2.30439 -0.00054 0.00011 -0.00069 -0.00058 2.30381 R23 1.84440 -0.00009 0.00005 -0.00023 -0.00018 1.84422 A1 1.94364 0.00002 -0.00004 0.00016 0.00012 1.94376 A2 1.93987 0.00003 -0.00003 0.00027 0.00025 1.94012 A3 1.94052 -0.00005 0.00004 -0.00037 -0.00033 1.94019 A4 1.87942 0.00001 -0.00007 0.00043 0.00036 1.87978 A5 1.88032 -0.00002 0.00008 -0.00050 -0.00041 1.87990 A6 1.87710 0.00001 0.00001 -0.00000 0.00001 1.87711 A7 1.97421 0.00003 -0.00003 0.00014 0.00011 1.97431 A8 1.91096 -0.00005 0.00005 -0.00034 -0.00030 1.91067 A9 1.91041 0.00004 -0.00004 0.00031 0.00027 1.91068 A10 1.90600 0.00003 -0.00001 0.00009 0.00008 1.90608 A11 1.90639 -0.00006 0.00004 -0.00024 -0.00020 1.90619 A12 1.85186 0.00001 -0.00000 0.00004 0.00004 1.85190 A13 1.97730 0.00006 -0.00016 0.00035 0.00019 1.97749 A14 1.90706 0.00004 -0.00005 0.00065 0.00061 1.90766 A15 1.90763 -0.00007 0.00012 -0.00086 -0.00074 1.90689 A16 1.90704 -0.00004 -0.00009 0.00028 0.00018 1.90722 A17 1.90847 0.00000 0.00014 -0.00043 -0.00030 1.90818 A18 1.85216 0.00001 0.00005 -0.00001 0.00004 1.85220 A19 1.96836 0.00010 -0.00029 0.00060 0.00031 1.96867 A20 1.91430 0.00001 0.00016 -0.00032 -0.00016 1.91414 A21 1.91077 -0.00000 -0.00010 0.00071 0.00061 1.91138 A22 1.90572 -0.00014 0.00022 -0.00193 -0.00171 1.90400 A23 1.90552 0.00000 -0.00007 0.00105 0.00097 1.90649 A24 1.85576 0.00002 0.00012 -0.00016 -0.00004 1.85572 A25 1.96722 -0.00028 -0.00055 -0.00112 -0.00169 1.96554 A26 1.89076 0.00003 -0.00095 0.00180 0.00084 1.89160 A27 1.92217 -0.00002 0.00076 -0.00295 -0.00219 1.91998 A28 1.89192 0.00024 -0.00086 0.00373 0.00285 1.89477 A29 1.92395 0.00006 0.00069 -0.00129 -0.00061 1.92334 A30 1.86437 -0.00002 0.00096 0.00010 0.00106 1.86543 A31 2.18992 0.00011 0.00008 0.00013 0.00021 2.19013 A32 2.03881 0.00015 -0.00070 0.00159 0.00089 2.03970 A33 2.05440 -0.00025 0.00062 -0.00176 -0.00114 2.05326 A34 2.11047 0.00034 -0.00019 0.00183 0.00164 2.11211 A35 2.12940 -0.00029 0.00006 -0.00147 -0.00141 2.12799 A36 2.04331 -0.00005 0.00013 -0.00036 -0.00024 2.04308 A37 1.94475 0.00011 -0.00004 0.00036 0.00031 1.94505 A38 2.20721 -0.00000 0.00004 -0.00018 -0.00015 2.20706 A39 2.13122 -0.00011 0.00004 -0.00018 -0.00015 2.13107 A40 1.85821 0.00005 0.00007 0.00010 0.00017 1.85838 D1 -3.14012 -0.00005 0.00027 -0.00099 -0.00071 -3.14083 D2 -1.01016 -0.00003 0.00028 -0.00103 -0.00075 -1.01091 D3 1.01301 -0.00002 0.00028 -0.00100 -0.00072 1.01229 D4 -1.04458 0.00000 0.00014 -0.00015 -0.00000 -1.04458 D5 1.08539 0.00002 0.00015 -0.00019 -0.00004 1.08534 D6 3.10856 0.00002 0.00015 -0.00016 -0.00001 3.10854 D7 1.04594 -0.00000 0.00016 -0.00021 -0.00005 1.04590 D8 -3.10728 0.00002 0.00017 -0.00025 -0.00009 -3.10736 D9 -1.08411 0.00002 0.00017 -0.00023 -0.00006 -1.08417 D10 -3.13894 -0.00003 0.00069 -0.00227 -0.00158 -3.14052 D11 -1.00837 -0.00002 0.00043 -0.00120 -0.00077 -1.00914 D12 1.01141 -0.00002 0.00053 -0.00132 -0.00079 1.01062 D13 1.01150 -0.00001 0.00066 -0.00199 -0.00133 1.01018 D14 -3.14111 0.00001 0.00040 -0.00092 -0.00052 3.14156 D15 -1.12133 0.00000 0.00050 -0.00104 -0.00054 -1.12187 D16 -1.00664 -0.00000 0.00064 -0.00195 -0.00130 -1.00795 D17 1.12393 0.00001 0.00038 -0.00087 -0.00050 1.12343 D18 -3.13947 0.00001 0.00048 -0.00100 -0.00052 -3.13999 D19 -3.14086 0.00010 0.00044 0.00306 0.00350 -3.13735 D20 -1.01286 -0.00000 0.00063 0.00077 0.00140 -1.01145 D21 1.01711 0.00003 0.00081 0.00081 0.00161 1.01872 D22 1.01175 0.00004 0.00068 0.00178 0.00246 1.01421 D23 3.13975 -0.00006 0.00087 -0.00051 0.00036 3.14011 D24 -1.11347 -0.00003 0.00104 -0.00047 0.00057 -1.11290 D25 -1.00849 0.00004 0.00059 0.00188 0.00247 -1.00602 D26 1.11951 -0.00005 0.00078 -0.00041 0.00037 1.11988 D27 -3.13372 -0.00003 0.00096 -0.00037 0.00059 -3.13313 D28 -3.09634 -0.00013 0.00208 -0.00536 -0.00328 -3.09962 D29 -1.00290 0.00002 -0.00002 -0.00019 -0.00021 -1.00311 D30 1.03036 0.00001 0.00101 -0.00067 0.00034 1.03069 D31 1.05402 -0.00011 0.00192 -0.00398 -0.00206 1.05195 D32 -3.13573 0.00004 -0.00019 0.00119 0.00101 -3.13472 D33 -1.10248 0.00002 0.00085 0.00071 0.00155 -1.10092 D34 -0.96815 -0.00006 0.00170 -0.00331 -0.00161 -0.96975 D35 1.12529 0.00009 -0.00040 0.00187 0.00147 1.12675 D36 -3.12464 0.00007 0.00063 0.00138 0.00201 -3.12263 D37 -2.12337 0.00013 0.02706 0.00610 0.03316 -2.09021 D38 1.00677 0.00012 0.02804 0.00119 0.02923 1.03600 D39 2.06705 0.00010 0.02921 0.00204 0.03124 2.09830 D40 -1.08599 0.00009 0.03018 -0.00287 0.02731 -1.05868 D41 0.03214 -0.00005 0.02817 0.00048 0.02865 0.06079 D42 -3.12091 -0.00006 0.02914 -0.00442 0.02472 -3.09619 D43 3.13240 0.00011 0.00010 -0.00091 -0.00081 3.13159 D44 -0.01121 0.00011 0.00004 -0.00020 -0.00015 -0.01136 D45 0.00236 0.00012 -0.00088 0.00402 0.00314 0.00549 D46 -3.14126 0.00012 -0.00093 0.00473 0.00379 -3.13746 D47 -3.13429 -0.00004 0.00119 -0.00130 -0.00011 -3.13440 D48 0.00706 -0.00006 0.00211 -0.00063 0.00148 0.00854 D49 0.00922 -0.00004 0.00124 -0.00197 -0.00073 0.00849 D50 -3.13261 -0.00005 0.00216 -0.00130 0.00085 -3.13176 D51 -3.14118 -0.00002 0.00032 0.00034 0.00066 -3.14052 D52 0.00064 -0.00001 -0.00055 -0.00030 -0.00085 -0.00021 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.059395 0.001800 NO RMS Displacement 0.018471 0.001200 NO Predicted change in Energy=-1.820012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033765 0.227281 0.093821 2 6 0 0.048809 0.222340 1.623803 3 6 0 1.443988 -0.137381 2.150593 4 6 0 1.530968 -0.145024 3.681823 5 6 0 2.940163 -0.502275 4.198793 6 6 0 3.006493 -0.564846 5.693196 7 6 0 3.789930 0.196751 6.469953 8 6 0 3.767041 0.060318 7.938848 9 8 0 4.626360 0.928719 8.531503 10 1 0 4.554050 0.777014 9.492842 11 8 0 3.084092 -0.716932 8.583618 12 1 0 4.467416 0.936889 6.052712 13 1 0 2.349985 -1.282915 6.186065 14 1 0 3.219064 -1.487592 3.793971 15 1 0 3.674019 0.218447 3.816842 16 1 0 1.243683 0.840267 4.073456 17 1 0 0.803757 -0.862728 4.087338 18 1 0 1.734335 -1.126150 1.765394 19 1 0 2.178772 0.575244 1.747690 20 1 0 -0.239789 1.210347 2.009541 21 1 0 -0.685085 -0.489122 2.028092 22 1 0 -1.040915 0.488146 -0.250926 23 1 0 0.665375 0.954006 -0.338162 24 1 0 0.215744 -0.757853 -0.319508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532216 0.000000 3 C 2.558718 1.534089 0.000000 4 C 3.932017 2.562655 1.533718 0.000000 5 C 5.121259 3.938981 2.562579 1.542957 0.000000 6 C 6.420563 5.091907 3.895406 2.529633 1.497182 7 C 7.434825 6.122239 4.926658 3.604633 2.523669 8 C 8.718855 7.330163 6.240157 4.812945 3.871466 9 O 9.664536 8.316806 7.209721 5.852672 4.864502 10 H 10.473388 9.084418 8.026035 6.614916 5.680508 11 O 9.093361 7.650765 6.664055 5.173670 4.392435 12 H 7.501503 6.296817 5.051902 3.926114 2.800127 13 H 6.714044 5.326860 4.291633 2.869984 2.215166 14 H 5.216588 4.205236 2.770317 2.159799 1.101143 15 H 5.254390 4.236930 2.806428 2.177844 1.097210 16 H 4.224348 2.794702 2.166407 1.098502 2.167065 17 H 4.223475 2.795769 2.164949 1.099262 2.169465 18 H 2.784261 2.163208 1.100156 2.162560 2.786515 19 H 2.784184 2.162552 1.100033 2.163171 2.783643 20 H 2.163065 1.099200 2.161336 2.787318 4.223505 21 H 2.163065 1.099194 2.161407 2.786418 4.225463 22 H 1.096016 2.184664 3.511882 4.741519 6.052265 23 H 1.097057 2.182841 2.826882 4.256454 5.280092 24 H 1.097080 2.182911 2.827537 4.256293 5.282312 6 7 8 9 10 6 C 0.000000 7 C 1.340580 0.000000 8 C 2.451982 1.475395 0.000000 9 O 3.593145 2.342089 1.357862 0.000000 10 H 4.316577 3.171505 1.883597 0.975918 0.000000 11 O 2.895461 2.408444 1.219125 2.255986 2.284587 12 H 2.125736 1.086684 2.194632 2.483895 3.444932 13 H 1.090663 2.084093 2.623846 3.946427 4.476158 14 H 2.122192 3.213063 4.458285 5.501204 6.275967 15 H 2.140056 2.655730 4.126086 4.862044 5.770913 16 H 2.775860 3.555374 4.681550 5.596830 6.350770 17 H 2.742181 3.964414 4.946432 6.129614 6.780334 18 H 4.166662 5.301736 6.606900 7.639798 8.443120 19 H 4.189504 5.003884 6.412346 7.220509 8.103706 20 H 5.221012 6.096006 7.248030 8.142156 8.897667 21 H 5.202545 6.342421 7.420266 8.515637 9.207287 22 H 7.267935 8.282039 9.506412 10.461508 11.239577 23 H 6.645677 7.529057 8.884138 9.713959 10.573635 24 H 6.631602 7.731937 9.026713 10.031872 10.837847 11 12 13 14 15 11 O 0.000000 12 H 3.324784 0.000000 13 H 2.570508 3.070639 0.000000 14 H 4.853128 3.540961 2.553292 0.000000 15 H 4.893373 2.478862 3.101672 1.765808 0.000000 16 H 5.114053 3.784078 3.192949 3.065806 2.521714 17 H 5.043582 4.530310 2.640460 2.512016 3.079043 18 H 6.962577 5.486980 4.466086 2.539721 3.127099 19 H 7.015642 4.888956 4.814690 3.086222 2.577684 20 H 7.614530 6.211263 5.510593 4.735687 4.423584 21 H 7.565284 6.691737 5.208694 4.399733 4.764668 22 H 9.824309 8.383253 7.487971 6.197754 6.232982 23 H 9.393635 7.436335 7.099807 5.436658 5.182378 24 H 9.353863 7.845639 6.866815 5.145208 5.479253 16 17 18 19 20 16 H 0.000000 17 H 1.758954 0.000000 18 H 3.071593 2.515311 0.000000 19 H 2.520678 3.071219 1.758573 0.000000 20 H 2.568539 3.115103 3.068549 2.514232 0.000000 21 H 3.109813 2.568410 2.515633 3.068090 1.756936 22 H 4.903433 4.903897 3.791241 3.790572 2.504613 23 H 4.450814 4.785888 3.145580 2.604728 2.529178 24 H 4.786311 4.447139 2.605491 3.147052 3.083146 21 22 23 24 21 H 0.000000 22 H 2.505112 0.000000 23 H 3.083101 1.770892 0.000000 24 H 2.528820 1.770990 1.770022 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.251540 -0.108010 -0.258439 2 6 0 -3.847667 0.431796 -0.550732 3 6 0 -2.751699 -0.267869 0.263365 4 6 0 -1.344741 0.270335 -0.024904 5 6 0 -0.251237 -0.445293 0.795366 6 6 0 1.113300 0.121495 0.553821 7 6 0 2.162598 -0.556367 0.067376 8 6 0 3.463932 0.106035 -0.143677 9 8 0 4.383333 -0.755697 -0.649552 10 1 0 5.208974 -0.246940 -0.758636 11 8 0 3.729624 1.272420 0.091311 12 1 0 2.097550 -1.610796 -0.187240 13 1 0 1.255434 1.178505 0.782019 14 1 0 -0.491876 -0.336340 1.864355 15 1 0 -0.259515 -1.520083 0.574843 16 1 0 -1.119653 0.162722 -1.094699 17 1 0 -1.312414 1.347742 0.190794 18 1 0 -2.969678 -0.158395 1.336139 19 1 0 -2.778312 -1.347634 0.054863 20 1 0 -3.628422 0.321550 -1.622189 21 1 0 -3.819410 1.510841 -0.343151 22 1 0 -6.010949 0.410446 -0.854889 23 1 0 -5.320087 -1.178457 -0.488614 24 1 0 -5.512985 0.020339 0.799274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2657911 0.3207539 0.3160202 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 489.5204769571 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999899 0.014227 -0.000021 0.000318 Ang= 1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 10558128. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1865 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1516 119. Error on total polarization charges = 0.00715 SCF Done: E(RB3LYP) = -463.742809280 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000007221 -0.000000822 -0.000001401 2 6 -0.000012663 0.000024231 -0.000001550 3 6 0.000029058 -0.000017817 0.000015773 4 6 -0.000197429 -0.000021890 0.000060898 5 6 0.000367693 -0.000275996 -0.000039238 6 6 -0.000131243 0.000094208 0.000060704 7 6 -0.000117258 0.000007344 -0.000145103 8 6 0.000163931 -0.000173557 -0.000010264 9 8 -0.000007779 0.000000963 0.000031246 10 1 -0.000001436 0.000011165 -0.000011275 11 8 -0.000073392 0.000106900 -0.000003686 12 1 -0.000110026 -0.000064190 0.000033324 13 1 0.000122055 0.000097055 -0.000026121 14 1 -0.000070066 0.000200104 0.000029371 15 1 -0.000069745 -0.000014734 0.000030073 16 1 0.000051876 -0.000041249 -0.000003601 17 1 0.000063995 0.000062527 -0.000030643 18 1 -0.000007874 0.000024492 0.000011099 19 1 -0.000011755 -0.000005701 0.000000443 20 1 0.000005514 -0.000017660 -0.000007008 21 1 0.000000007 -0.000002919 0.000000193 22 1 0.000001476 -0.000009329 0.000003140 23 1 0.000003710 0.000004353 -0.000001243 24 1 -0.000005871 0.000012521 0.000004868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367693 RMS 0.000083943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209379 RMS 0.000047601 Search for a local minimum. Step number 8 out of a maximum of 125 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 DE= -2.02D-05 DEPred=-1.82D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 2.8079D+00 2.1802D-01 Trust test= 1.11D+00 RLast= 7.27D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00235 0.00302 0.00317 0.00337 Eigenvalues --- 0.00809 0.01615 0.01948 0.02235 0.02839 Eigenvalues --- 0.03412 0.03426 0.03438 0.03854 0.04760 Eigenvalues --- 0.04776 0.04783 0.05337 0.05448 0.05478 Eigenvalues --- 0.07374 0.08349 0.08410 0.08439 0.09231 Eigenvalues --- 0.12180 0.12266 0.12305 0.12799 0.15879 Eigenvalues --- 0.15999 0.16000 0.16001 0.16010 0.16057 Eigenvalues --- 0.21152 0.21722 0.21902 0.21905 0.21930 Eigenvalues --- 0.22119 0.24985 0.25048 0.28212 0.29018 Eigenvalues --- 0.29142 0.29205 0.31269 0.32074 0.32951 Eigenvalues --- 0.33304 0.33452 0.33457 0.33519 0.33571 Eigenvalues --- 0.33796 0.33834 0.33948 0.34073 0.34103 Eigenvalues --- 0.35089 0.35973 0.52057 0.53184 0.57372 Eigenvalues --- 0.94822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.90066369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17867 -0.05703 -0.13641 0.01478 Iteration 1 RMS(Cart)= 0.00387723 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89547 -0.00001 0.00001 -0.00003 -0.00002 2.89545 R2 2.07117 -0.00000 -0.00000 -0.00001 -0.00001 2.07116 R3 2.07314 0.00001 -0.00000 0.00001 0.00001 2.07315 R4 2.07318 -0.00001 -0.00001 -0.00002 -0.00004 2.07314 R5 2.89901 0.00000 0.00001 0.00002 0.00003 2.89904 R6 2.07719 -0.00002 -0.00001 -0.00005 -0.00005 2.07713 R7 2.07718 0.00000 -0.00002 0.00002 0.00000 2.07718 R8 2.89831 -0.00003 -0.00008 -0.00004 -0.00013 2.89818 R9 2.07899 -0.00003 -0.00001 -0.00007 -0.00008 2.07891 R10 2.07876 -0.00001 -0.00002 -0.00001 -0.00003 2.07873 R11 2.91577 0.00005 0.00039 0.00003 0.00042 2.91619 R12 2.07587 -0.00005 -0.00007 -0.00010 -0.00017 2.07570 R13 2.07730 -0.00009 -0.00007 -0.00020 -0.00027 2.07703 R14 2.82926 -0.00008 0.00032 -0.00054 -0.00022 2.82904 R15 2.08086 -0.00021 -0.00038 -0.00037 -0.00075 2.08011 R16 2.07343 -0.00007 0.00001 -0.00017 -0.00016 2.07327 R17 2.53333 -0.00021 0.00003 -0.00036 -0.00033 2.53300 R18 2.06105 -0.00015 -0.00010 -0.00032 -0.00042 2.06064 R19 2.78809 0.00001 -0.00014 0.00013 -0.00001 2.78808 R20 2.05353 -0.00012 -0.00005 -0.00029 -0.00034 2.05320 R21 2.56599 0.00001 0.00000 0.00002 0.00002 2.56601 R22 2.30381 -0.00003 -0.00001 -0.00002 -0.00002 2.30379 R23 1.84422 -0.00001 -0.00001 -0.00002 -0.00002 1.84419 A1 1.94376 -0.00000 0.00001 -0.00004 -0.00003 1.94373 A2 1.94012 0.00000 -0.00002 0.00002 0.00001 1.94012 A3 1.94019 0.00000 -0.00000 0.00001 0.00001 1.94020 A4 1.87978 0.00000 -0.00000 0.00005 0.00004 1.87982 A5 1.87990 -0.00000 0.00002 -0.00006 -0.00004 1.87986 A6 1.87711 0.00000 -0.00000 0.00003 0.00002 1.87713 A7 1.97431 -0.00000 0.00000 -0.00002 -0.00002 1.97430 A8 1.91067 -0.00000 -0.00002 0.00000 -0.00002 1.91065 A9 1.91068 0.00000 0.00003 0.00000 0.00003 1.91071 A10 1.90608 0.00000 0.00006 -0.00001 0.00005 1.90614 A11 1.90619 -0.00000 -0.00008 0.00002 -0.00006 1.90612 A12 1.85190 0.00000 0.00001 0.00001 0.00002 1.85192 A13 1.97749 0.00000 0.00000 -0.00001 -0.00001 1.97749 A14 1.90766 -0.00000 -0.00004 0.00002 -0.00002 1.90764 A15 1.90689 -0.00000 0.00005 -0.00008 -0.00003 1.90687 A16 1.90722 0.00000 0.00009 -0.00000 0.00008 1.90731 A17 1.90818 -0.00000 -0.00012 0.00007 -0.00005 1.90813 A18 1.85220 0.00000 0.00002 -0.00000 0.00002 1.85222 A19 1.96867 0.00001 -0.00005 0.00005 0.00000 1.96867 A20 1.91414 0.00001 0.00012 -0.00012 0.00001 1.91414 A21 1.91138 0.00000 0.00014 0.00015 0.00029 1.91167 A22 1.90400 -0.00003 -0.00024 -0.00032 -0.00056 1.90345 A23 1.90649 -0.00000 -0.00001 0.00013 0.00012 1.90661 A24 1.85572 0.00001 0.00004 0.00011 0.00014 1.85586 A25 1.96554 -0.00020 -0.00066 -0.00082 -0.00148 1.96405 A26 1.89160 0.00002 0.00011 0.00010 0.00022 1.89182 A27 1.91998 0.00004 -0.00062 0.00029 -0.00034 1.91964 A28 1.89477 0.00011 0.00113 0.00030 0.00143 1.89621 A29 1.92334 0.00005 -0.00009 -0.00003 -0.00012 1.92322 A30 1.86543 -0.00002 0.00021 0.00021 0.00042 1.86585 A31 2.19013 -0.00004 -0.00006 -0.00020 -0.00027 2.18986 A32 2.03970 0.00007 0.00027 0.00027 0.00054 2.04024 A33 2.05326 -0.00003 -0.00022 -0.00002 -0.00025 2.05301 A34 2.11211 0.00003 -0.00005 0.00014 0.00009 2.11220 A35 2.12799 -0.00003 0.00006 -0.00019 -0.00013 2.12786 A36 2.04308 0.00000 -0.00001 0.00005 0.00004 2.04312 A37 1.94505 0.00002 0.00000 0.00006 0.00006 1.94512 A38 2.20706 -0.00000 0.00002 -0.00002 -0.00001 2.20705 A39 2.13107 -0.00002 -0.00001 -0.00004 -0.00005 2.13101 A40 1.85838 0.00001 -0.00008 0.00013 0.00005 1.85843 D1 -3.14083 -0.00001 -0.00042 -0.00044 -0.00086 3.14149 D2 -1.01091 -0.00000 -0.00035 -0.00047 -0.00082 -1.01173 D3 1.01229 -0.00000 -0.00033 -0.00045 -0.00079 1.01150 D4 -1.04458 -0.00000 -0.00043 -0.00040 -0.00082 -1.04541 D5 1.08534 -0.00000 -0.00036 -0.00043 -0.00078 1.08456 D6 3.10854 -0.00000 -0.00034 -0.00041 -0.00075 3.10779 D7 1.04590 -0.00000 -0.00044 -0.00034 -0.00079 1.04511 D8 -3.10736 0.00000 -0.00037 -0.00037 -0.00074 -3.10811 D9 -1.08417 0.00000 -0.00036 -0.00036 -0.00071 -1.08488 D10 -3.14052 -0.00001 -0.00096 -0.00061 -0.00157 3.14109 D11 -1.00914 -0.00000 -0.00088 -0.00060 -0.00149 -1.01063 D12 1.01062 -0.00000 -0.00085 -0.00064 -0.00149 1.00913 D13 1.01018 -0.00000 -0.00098 -0.00059 -0.00157 1.00861 D14 3.14156 -0.00000 -0.00090 -0.00058 -0.00149 3.14007 D15 -1.12187 -0.00000 -0.00087 -0.00062 -0.00149 -1.12336 D16 -1.00795 -0.00000 -0.00098 -0.00060 -0.00159 -1.00953 D17 1.12343 -0.00000 -0.00091 -0.00060 -0.00150 1.12193 D18 -3.13999 -0.00000 -0.00087 -0.00063 -0.00150 -3.14150 D19 -3.13735 0.00001 -0.00210 0.00085 -0.00124 -3.13860 D20 -1.01145 -0.00001 -0.00235 0.00039 -0.00195 -1.01340 D21 1.01872 0.00000 -0.00215 0.00054 -0.00161 1.01711 D22 1.01421 0.00001 -0.00210 0.00083 -0.00127 1.01294 D23 3.14011 -0.00002 -0.00235 0.00038 -0.00198 3.13813 D24 -1.11290 0.00000 -0.00216 0.00053 -0.00163 -1.11454 D25 -1.00602 0.00001 -0.00211 0.00080 -0.00132 -1.00734 D26 1.11988 -0.00002 -0.00236 0.00034 -0.00202 1.11786 D27 -3.13313 -0.00000 -0.00217 0.00049 -0.00168 -3.13481 D28 -3.09962 -0.00004 -0.00047 -0.00251 -0.00298 -3.10260 D29 -1.00311 -0.00001 0.00061 -0.00258 -0.00197 -1.00508 D30 1.03069 0.00001 0.00058 -0.00211 -0.00153 1.02916 D31 1.05195 -0.00003 -0.00042 -0.00217 -0.00259 1.04936 D32 -3.13472 -0.00000 0.00066 -0.00224 -0.00158 -3.13631 D33 -1.10092 0.00002 0.00063 -0.00177 -0.00114 -1.10206 D34 -0.96975 -0.00002 -0.00033 -0.00219 -0.00252 -0.97227 D35 1.12675 0.00001 0.00075 -0.00226 -0.00151 1.12524 D36 -3.12263 0.00002 0.00072 -0.00179 -0.00107 -3.12370 D37 -2.09021 -0.00001 0.00017 -0.00172 -0.00155 -2.09176 D38 1.03600 0.00002 -0.00186 0.00190 0.00004 1.03603 D39 2.09830 0.00001 -0.00032 -0.00153 -0.00185 2.09644 D40 -1.05868 0.00004 -0.00235 0.00208 -0.00027 -1.05895 D41 0.06079 -0.00006 -0.00118 -0.00195 -0.00313 0.05766 D42 -3.09619 -0.00003 -0.00321 0.00167 -0.00154 -3.09773 D43 3.13159 0.00003 -0.00160 0.00292 0.00133 3.13292 D44 -0.01136 0.00001 -0.00273 0.00246 -0.00027 -0.01163 D45 0.00549 0.00000 0.00044 -0.00072 -0.00028 0.00521 D46 -3.13746 -0.00002 -0.00069 -0.00118 -0.00187 -3.13934 D47 -3.13440 -0.00001 -0.00571 -0.00163 -0.00734 3.14144 D48 0.00854 -0.00011 -0.00347 -0.00463 -0.00811 0.00043 D49 0.00849 0.00001 -0.00463 -0.00119 -0.00582 0.00267 D50 -3.13176 -0.00009 -0.00240 -0.00419 -0.00658 -3.13834 D51 -3.14052 -0.00005 0.00094 -0.00175 -0.00081 -3.14133 D52 -0.00021 0.00004 -0.00118 0.00109 -0.00008 -0.00030 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.018676 0.001800 NO RMS Displacement 0.003876 0.001200 NO Predicted change in Energy=-1.447057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032894 0.229303 0.093961 2 6 0 0.048544 0.220299 1.623975 3 6 0 1.444221 -0.137508 2.150795 4 6 0 1.530642 -0.147069 3.681980 5 6 0 2.940079 -0.504127 4.199085 6 6 0 3.004705 -0.564053 5.693554 7 6 0 3.788831 0.197522 6.469332 8 6 0 3.765706 0.063081 7.938403 9 8 0 4.632700 0.924878 8.529547 10 1 0 4.559156 0.775482 9.491141 11 8 0 3.076066 -0.707049 8.584569 12 1 0 4.468131 0.935168 6.051093 13 1 0 2.347727 -1.280692 6.187387 14 1 0 3.219038 -1.489289 3.795003 15 1 0 3.673517 0.216775 3.816918 16 1 0 1.243299 0.837667 4.074712 17 1 0 0.803676 -0.865327 4.086563 18 1 0 1.736577 -1.125125 1.764290 19 1 0 2.177760 0.577106 1.749193 20 1 0 -0.242778 1.206493 2.012216 21 1 0 -0.683861 -0.494111 2.025757 22 1 0 -1.040640 0.487836 -0.250777 23 1 0 0.664205 0.959519 -0.335441 24 1 0 0.220084 -0.753832 -0.321959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532206 0.000000 3 C 2.558707 1.534104 0.000000 4 C 3.931943 2.562607 1.533652 0.000000 5 C 5.121380 3.939157 2.562713 1.543179 0.000000 6 C 6.419647 5.090734 3.894637 2.528472 1.497066 7 C 7.433166 6.121091 4.925364 3.603817 2.523235 8 C 8.717354 7.328984 6.239065 4.812152 3.871160 9 O 9.664921 8.318524 7.209961 5.854122 4.864146 10 H 10.473406 9.085491 8.026024 6.615841 5.680200 11 O 9.090259 7.646942 6.661888 5.170812 4.392282 12 H 7.499659 6.296281 5.050444 3.925910 2.799365 13 H 6.713961 5.325781 4.291535 2.868762 2.215238 14 H 5.217885 4.205720 2.771409 2.159863 1.100747 15 H 5.253385 4.236678 2.805574 2.177729 1.097125 16 H 4.224353 2.795478 2.166286 1.098413 2.166782 17 H 4.223616 2.795201 2.164998 1.099119 2.169641 18 H 2.784870 2.163171 1.100112 2.162530 2.786087 19 H 2.783478 2.162534 1.100017 2.163067 2.784272 20 H 2.163019 1.099172 2.161367 2.786622 4.223647 21 H 2.163081 1.099194 2.161373 2.787031 4.225684 22 H 1.096009 2.184627 3.511856 4.741432 6.052387 23 H 1.097063 2.182841 2.827235 4.256162 5.280510 24 H 1.097061 2.182892 2.827168 4.256437 5.282099 6 7 8 9 10 6 C 0.000000 7 C 1.340404 0.000000 8 C 2.451890 1.475390 0.000000 9 O 3.593068 2.342145 1.357875 0.000000 10 H 4.316519 3.171556 1.883634 0.975906 0.000000 11 O 2.895429 2.408425 1.219112 2.255953 2.284585 12 H 2.125350 1.086505 2.194510 2.483933 3.444956 13 H 1.090441 2.083601 2.623442 3.946055 4.475831 14 H 2.122851 3.212792 4.458303 5.499323 6.274639 15 H 2.139805 2.654990 4.125380 4.861102 5.770036 16 H 2.772728 3.552989 4.678742 5.598321 6.351101 17 H 2.741845 3.964642 4.946941 6.132402 6.782724 18 H 4.166781 5.300808 6.606729 7.639289 8.442955 19 H 4.188564 5.001935 6.410313 7.219479 8.102356 20 H 5.218547 6.094078 7.245345 8.144028 8.898239 21 H 5.202226 6.342610 7.420815 8.519310 9.210487 22 H 7.266799 8.280577 9.504948 10.462881 11.240349 23 H 6.644396 7.526544 8.881407 9.712783 10.571955 24 H 6.631481 7.730633 9.026204 10.031870 10.838049 11 12 13 14 15 11 O 0.000000 12 H 3.324639 0.000000 13 H 2.570219 3.069971 0.000000 14 H 4.855130 3.539515 2.554643 0.000000 15 H 4.892943 2.477708 3.101492 1.765696 0.000000 16 H 5.107249 3.783534 3.189138 3.065372 2.521493 17 H 5.041911 4.530936 2.640091 2.511634 3.078902 18 H 6.963133 5.484785 4.467828 2.540492 3.125014 19 H 7.012730 4.886752 4.814340 3.088622 2.577327 20 H 7.607378 6.211184 5.507164 4.736004 4.424236 21 H 7.563096 6.692473 5.208494 4.399231 4.764490 22 H 9.820304 8.382137 7.487234 6.198565 6.232407 23 H 9.389414 7.433590 7.099301 5.439154 5.181671 24 H 9.353346 7.843113 6.868482 5.146261 5.477097 16 17 18 19 20 16 H 0.000000 17 H 1.758862 0.000000 18 H 3.071470 2.516098 0.000000 19 H 2.519753 3.071160 1.758540 0.000000 20 H 2.568725 3.112944 3.068511 2.514819 0.000000 21 H 3.112202 2.568559 2.514968 3.068041 1.756927 22 H 4.903939 4.903578 3.791448 3.790244 2.504834 23 H 4.449680 4.785774 3.147156 2.604378 2.528855 24 H 4.786498 4.448380 2.605772 3.145404 3.083098 21 22 23 24 21 H 0.000000 22 H 2.504818 0.000000 23 H 3.083111 1.770918 0.000000 24 H 2.529099 1.770940 1.770027 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.250693 -0.107599 -0.261680 2 6 0 -3.847317 0.438273 -0.544904 3 6 0 -2.751206 -0.271009 0.260662 4 6 0 -1.344546 0.271701 -0.020165 5 6 0 -0.250926 -0.452535 0.792779 6 6 0 1.112904 0.117001 0.554446 7 6 0 2.161851 -0.556527 0.061749 8 6 0 3.463211 0.107503 -0.143930 9 8 0 4.384923 -0.752190 -0.649102 10 1 0 5.210209 -0.242264 -0.755271 11 8 0 3.726962 1.273747 0.093857 12 1 0 2.096918 -1.608859 -0.200693 13 1 0 1.255495 1.171648 0.792037 14 1 0 -0.491166 -0.354604 1.862517 15 1 0 -0.259385 -1.524812 0.560758 16 1 0 -1.118216 0.176037 -1.090741 17 1 0 -1.313141 1.346510 0.207563 18 1 0 -2.969733 -0.175407 1.334605 19 1 0 -2.777010 -1.348016 0.038337 20 1 0 -3.626780 0.343237 -1.617522 21 1 0 -3.820841 1.514366 -0.322304 22 1 0 -6.010289 0.418552 -0.851099 23 1 0 -5.317635 -1.174664 -0.507524 24 1 0 -5.513173 0.004970 0.797553 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2653364 0.3208703 0.3160688 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 489.5530090612 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003859 0.000019 -0.000047 Ang= -0.44 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. Inv3: Mode=1 IEnd= 10434675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1853 719. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1853 719. Error on total polarization charges = 0.00714 SCF Done: E(RB3LYP) = -463.742810426 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000316 0.000003135 -0.000000150 2 6 -0.000000255 0.000002212 -0.000007672 3 6 -0.000010340 0.000001810 0.000003388 4 6 -0.000016610 0.000007693 -0.000015800 5 6 0.000010646 0.000042667 0.000016776 6 6 0.000058910 -0.000081921 -0.000021238 7 6 -0.000010671 0.000013781 0.000002552 8 6 0.000059852 -0.000050748 0.000016443 9 8 -0.000008006 0.000009061 0.000001199 10 1 0.000000699 -0.000001222 -0.000003613 11 8 -0.000027288 0.000029690 -0.000004450 12 1 -0.000024072 0.000022119 0.000001895 13 1 -0.000030631 0.000026743 0.000001689 14 1 -0.000003150 -0.000011156 0.000018035 15 1 -0.000009907 -0.000011780 0.000001670 16 1 -0.000003025 0.000003720 -0.000002810 17 1 0.000018174 -0.000000043 -0.000004645 18 1 -0.000002153 -0.000001466 -0.000001853 19 1 -0.000001331 -0.000002945 0.000000305 20 1 0.000003152 -0.000000799 -0.000000008 21 1 -0.000002320 0.000001421 0.000000248 22 1 -0.000001128 -0.000001632 -0.000002102 23 1 0.000000978 -0.000000822 0.000000349 24 1 -0.000001208 0.000000480 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081921 RMS 0.000019016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031993 RMS 0.000008859 Search for a local minimum. Step number 9 out of a maximum of 125 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 DE= -1.15D-06 DEPred=-1.45D-06 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.8079D+00 5.3206D-02 Trust test= 7.92D-01 RLast= 1.77D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00236 0.00300 0.00317 0.00337 Eigenvalues --- 0.00673 0.01680 0.01976 0.02236 0.02854 Eigenvalues --- 0.03421 0.03438 0.03460 0.04026 0.04760 Eigenvalues --- 0.04776 0.04783 0.05332 0.05447 0.05478 Eigenvalues --- 0.07324 0.08339 0.08410 0.08438 0.09265 Eigenvalues --- 0.12201 0.12269 0.12306 0.12824 0.15896 Eigenvalues --- 0.15999 0.16000 0.16002 0.16010 0.16064 Eigenvalues --- 0.21430 0.21730 0.21902 0.21906 0.22036 Eigenvalues --- 0.22161 0.24981 0.25049 0.28085 0.29016 Eigenvalues --- 0.29155 0.29206 0.31368 0.32148 0.32932 Eigenvalues --- 0.33299 0.33453 0.33461 0.33520 0.33570 Eigenvalues --- 0.33796 0.33834 0.33952 0.34073 0.34104 Eigenvalues --- 0.35080 0.36132 0.52054 0.53184 0.57918 Eigenvalues --- 0.94812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.04101448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03651 0.05408 -0.07044 -0.02807 0.00791 Iteration 1 RMS(Cart)= 0.00040613 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 0.00000 -0.00000 0.00001 0.00000 2.89545 R2 2.07116 0.00000 -0.00001 0.00001 0.00000 2.07116 R3 2.07315 -0.00000 0.00001 -0.00002 -0.00000 2.07315 R4 2.07314 -0.00000 -0.00004 0.00004 -0.00000 2.07314 R5 2.89904 0.00001 -0.00001 0.00002 0.00002 2.89906 R6 2.07713 -0.00000 -0.00005 0.00004 -0.00001 2.07713 R7 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 R8 2.89818 0.00001 -0.00004 0.00005 0.00001 2.89819 R9 2.07891 0.00000 -0.00005 0.00005 -0.00000 2.07891 R10 2.07873 -0.00000 -0.00004 0.00003 -0.00001 2.07872 R11 2.91619 0.00003 -0.00001 0.00014 0.00013 2.91632 R12 2.07570 0.00000 -0.00009 0.00009 -0.00000 2.07570 R13 2.07703 -0.00001 -0.00020 0.00015 -0.00005 2.07699 R14 2.82904 -0.00000 0.00003 -0.00006 -0.00002 2.82902 R15 2.08011 0.00000 -0.00037 0.00033 -0.00004 2.08007 R16 2.07327 -0.00001 -0.00012 0.00008 -0.00004 2.07322 R17 2.53300 0.00002 -0.00018 0.00019 0.00001 2.53301 R18 2.06064 0.00000 -0.00027 0.00025 -0.00002 2.06062 R19 2.78808 0.00001 -0.00006 0.00008 0.00002 2.78811 R20 2.05320 -0.00000 -0.00021 0.00020 -0.00002 2.05318 R21 2.56601 -0.00000 -0.00002 0.00002 0.00000 2.56601 R22 2.30379 -0.00001 -0.00005 0.00004 -0.00000 2.30378 R23 1.84419 -0.00000 -0.00002 0.00001 -0.00001 1.84419 A1 1.94373 0.00000 0.00001 0.00000 0.00001 1.94374 A2 1.94012 -0.00000 0.00002 -0.00002 -0.00000 1.94012 A3 1.94020 0.00000 -0.00002 0.00002 -0.00000 1.94020 A4 1.87982 0.00000 0.00003 -0.00002 0.00001 1.87983 A5 1.87986 -0.00000 -0.00003 0.00001 -0.00002 1.87984 A6 1.87713 0.00000 0.00000 -0.00000 -0.00000 1.87713 A7 1.97430 0.00000 0.00001 0.00000 0.00001 1.97431 A8 1.91065 0.00000 -0.00003 0.00003 0.00000 1.91065 A9 1.91071 -0.00000 0.00003 -0.00003 -0.00000 1.91071 A10 1.90614 -0.00000 0.00002 -0.00003 -0.00001 1.90612 A11 1.90612 0.00000 -0.00003 0.00003 0.00000 1.90613 A12 1.85192 0.00000 0.00000 -0.00001 -0.00000 1.85191 A13 1.97749 0.00001 0.00002 0.00002 0.00004 1.97753 A14 1.90764 -0.00000 0.00004 -0.00006 -0.00002 1.90761 A15 1.90687 -0.00000 -0.00005 0.00004 -0.00001 1.90685 A16 1.90731 -0.00000 0.00003 -0.00002 0.00001 1.90732 A17 1.90813 -0.00000 -0.00005 0.00003 -0.00001 1.90812 A18 1.85222 0.00000 0.00000 -0.00001 -0.00001 1.85222 A19 1.96867 0.00002 0.00003 0.00005 0.00008 1.96875 A20 1.91414 -0.00001 -0.00000 0.00001 0.00001 1.91415 A21 1.91167 -0.00000 0.00008 -0.00011 -0.00003 1.91164 A22 1.90345 -0.00000 -0.00018 0.00020 0.00002 1.90346 A23 1.90661 -0.00002 0.00007 -0.00019 -0.00012 1.90649 A24 1.85586 0.00001 0.00000 0.00005 0.00005 1.85591 A25 1.96405 0.00003 -0.00022 0.00021 -0.00002 1.96404 A26 1.89182 -0.00000 0.00013 -0.00017 -0.00003 1.89178 A27 1.91964 -0.00001 -0.00029 0.00031 0.00002 1.91966 A28 1.89621 -0.00002 0.00045 -0.00056 -0.00011 1.89609 A29 1.92322 -0.00000 -0.00010 0.00017 0.00008 1.92330 A30 1.86585 0.00001 0.00006 0.00001 0.00007 1.86592 A31 2.18986 -0.00000 -0.00001 -0.00002 -0.00003 2.18982 A32 2.04024 -0.00000 0.00016 -0.00013 0.00003 2.04026 A33 2.05301 0.00000 -0.00015 0.00015 -0.00001 2.05301 A34 2.11220 0.00001 0.00012 -0.00007 0.00004 2.11225 A35 2.12786 -0.00001 -0.00009 0.00007 -0.00002 2.12784 A36 2.04312 -0.00001 -0.00002 0.00000 -0.00002 2.04310 A37 1.94512 0.00000 0.00003 -0.00002 0.00000 1.94512 A38 2.20705 -0.00001 -0.00001 -0.00001 -0.00002 2.20704 A39 2.13101 0.00000 -0.00002 0.00003 0.00002 2.13103 A40 1.85843 -0.00000 -0.00000 -0.00001 -0.00001 1.85842 D1 3.14149 -0.00000 -0.00015 -0.00000 -0.00016 3.14134 D2 -1.01173 -0.00000 -0.00014 -0.00002 -0.00017 -1.01189 D3 1.01150 -0.00000 -0.00014 -0.00003 -0.00017 1.01134 D4 -1.04541 0.00000 -0.00010 -0.00004 -0.00014 -1.04554 D5 1.08456 0.00000 -0.00009 -0.00006 -0.00015 1.08441 D6 3.10779 -0.00000 -0.00008 -0.00006 -0.00015 3.10764 D7 1.04511 0.00000 -0.00010 -0.00004 -0.00014 1.04497 D8 -3.10811 -0.00000 -0.00009 -0.00006 -0.00015 -3.10826 D9 -1.08488 -0.00000 -0.00009 -0.00006 -0.00015 -1.08503 D10 3.14109 -0.00000 -0.00034 0.00023 -0.00011 3.14099 D11 -1.01063 0.00000 -0.00025 0.00017 -0.00008 -1.01071 D12 1.00913 -0.00000 -0.00026 0.00015 -0.00011 1.00902 D13 1.00861 -0.00000 -0.00032 0.00021 -0.00011 1.00850 D14 3.14007 0.00000 -0.00024 0.00015 -0.00008 3.13999 D15 -1.12336 -0.00000 -0.00024 0.00013 -0.00011 -1.12347 D16 -1.00953 0.00000 -0.00032 0.00022 -0.00010 -1.00963 D17 1.12193 0.00000 -0.00024 0.00016 -0.00008 1.12185 D18 -3.14150 -0.00000 -0.00024 0.00014 -0.00010 3.14158 D19 -3.13860 -0.00000 -0.00013 0.00006 -0.00007 -3.13867 D20 -1.01340 0.00000 -0.00034 0.00035 0.00001 -1.01339 D21 1.01711 0.00000 -0.00030 0.00035 0.00005 1.01717 D22 1.01294 -0.00000 -0.00022 0.00014 -0.00008 1.01286 D23 3.13813 0.00000 -0.00043 0.00043 0.00000 3.13814 D24 -1.11454 0.00000 -0.00038 0.00043 0.00005 -1.11449 D25 -1.00734 -0.00000 -0.00021 0.00014 -0.00007 -1.00741 D26 1.11786 0.00000 -0.00042 0.00044 0.00001 1.11787 D27 -3.13481 0.00000 -0.00038 0.00044 0.00006 -3.13476 D28 -3.10260 0.00001 -0.00051 0.00073 0.00022 -3.10238 D29 -1.00508 -0.00000 0.00000 0.00005 0.00005 -1.00503 D30 1.02916 -0.00000 -0.00001 0.00013 0.00012 1.02928 D31 1.04936 0.00001 -0.00040 0.00054 0.00014 1.04950 D32 -3.13631 -0.00001 0.00011 -0.00014 -0.00003 -3.13634 D33 -1.10206 -0.00000 0.00010 -0.00005 0.00004 -1.10202 D34 -0.97227 0.00001 -0.00034 0.00049 0.00014 -0.97213 D35 1.12524 -0.00001 0.00017 -0.00020 -0.00003 1.12521 D36 -3.12370 -0.00000 0.00016 -0.00011 0.00004 -3.12365 D37 -2.09176 0.00001 0.00054 -0.00015 0.00040 -2.09137 D38 1.03603 -0.00001 0.00001 -0.00062 -0.00061 1.03542 D39 2.09644 0.00001 0.00021 0.00031 0.00052 2.09696 D40 -1.05895 -0.00001 -0.00033 -0.00016 -0.00049 -1.05944 D41 0.05766 0.00001 -0.00006 0.00052 0.00046 0.05812 D42 -3.09773 -0.00001 -0.00060 0.00006 -0.00055 -3.09827 D43 3.13292 -0.00000 -0.00023 -0.00012 -0.00035 3.13256 D44 -0.01163 0.00001 -0.00040 0.00025 -0.00015 -0.01179 D45 0.00521 0.00002 0.00031 0.00035 0.00066 0.00587 D46 -3.13934 0.00003 0.00014 0.00072 0.00086 -3.13848 D47 3.14144 0.00001 -0.00114 -0.00008 -0.00122 3.14022 D48 0.00043 -0.00002 -0.00080 -0.00078 -0.00159 -0.00116 D49 0.00267 0.00000 -0.00098 -0.00043 -0.00141 0.00126 D50 -3.13834 -0.00003 -0.00064 -0.00113 -0.00178 -3.14012 D51 -3.14133 -0.00002 0.00013 -0.00029 -0.00017 -3.14150 D52 -0.00030 0.00002 -0.00019 0.00038 0.00019 -0.00011 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-9.894259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033039 0.229315 0.094028 2 6 0 0.048510 0.220218 1.624038 3 6 0 1.444256 -0.137518 2.150750 4 6 0 1.530875 -0.147040 3.681930 5 6 0 2.940391 -0.504138 4.199003 6 6 0 3.004999 -0.564287 5.693451 7 6 0 3.788792 0.197523 6.469347 8 6 0 3.765439 0.063217 7.938437 9 8 0 4.633237 0.924210 8.529574 10 1 0 4.559362 0.775059 9.491177 11 8 0 3.074733 -0.705944 8.584615 12 1 0 4.467861 0.935415 6.051190 13 1 0 2.347633 -1.280596 6.187225 14 1 0 3.219279 -1.489287 3.794904 15 1 0 3.673814 0.216770 3.816880 16 1 0 1.243535 0.837686 4.074688 17 1 0 0.804033 -0.865350 4.086578 18 1 0 1.736605 -1.125127 1.764222 19 1 0 2.177719 0.577114 1.749051 20 1 0 -0.242849 1.206363 2.012366 21 1 0 -0.683820 -0.494268 2.025824 22 1 0 -1.040868 0.487637 -0.250632 23 1 0 0.663874 0.959711 -0.335367 24 1 0 0.220123 -0.753734 -0.321981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.558725 1.534114 0.000000 4 C 3.931986 2.562655 1.533657 0.000000 5 C 5.121529 3.939303 2.562844 1.543250 0.000000 6 C 6.419737 5.090815 3.894711 2.528508 1.497053 7 C 7.433175 6.121049 4.925381 3.603693 2.523207 8 C 8.717269 7.328837 6.239031 4.812000 3.871171 9 O 9.665167 8.318759 7.210150 5.854219 4.864129 10 H 10.473510 9.085567 8.026117 6.615842 5.680187 11 O 9.089722 7.646270 6.661545 5.170319 4.392308 12 H 7.499631 6.296177 5.050426 3.925684 2.799299 13 H 6.713753 5.325513 4.291369 2.868544 2.215238 14 H 5.218013 4.205811 2.771503 2.159884 1.100724 15 H 5.253622 4.236909 2.805786 2.177788 1.097103 16 H 4.224383 2.795538 2.166298 1.098412 2.166857 17 H 4.223676 2.795242 2.164961 1.099094 2.169594 18 H 2.784906 2.163162 1.100111 2.162541 2.786196 19 H 2.783437 2.162529 1.100013 2.163060 2.784428 20 H 2.163022 1.099168 2.161363 2.786618 4.223768 21 H 2.163082 1.099195 2.161385 2.787136 4.225839 22 H 1.096011 2.184638 3.511879 4.741489 6.052544 23 H 1.097063 2.182840 2.827311 4.256203 5.280710 24 H 1.097060 2.182894 2.827124 4.256460 5.282183 6 7 8 9 10 6 C 0.000000 7 C 1.340410 0.000000 8 C 2.451937 1.475402 0.000000 9 O 3.593101 2.342157 1.357875 0.000000 10 H 4.316552 3.171559 1.883623 0.975902 0.000000 11 O 2.895473 2.408422 1.219110 2.255962 2.284589 12 H 2.125335 1.086496 2.194499 2.483920 3.444938 13 H 1.090433 2.083595 2.623500 3.946106 4.475888 14 H 2.122739 3.212836 4.458411 5.499213 6.274601 15 H 2.139832 2.655027 4.125434 4.861116 5.770055 16 H 2.772846 3.552820 4.678500 5.598534 6.351141 17 H 2.741702 3.964349 4.946612 6.132335 6.782560 18 H 4.166798 5.300856 6.606759 7.639388 8.443016 19 H 4.188732 5.002083 6.410417 7.219802 8.102588 20 H 5.218630 6.093978 7.245100 8.144313 8.898308 21 H 5.202286 6.342533 7.420626 8.519503 9.210519 22 H 7.266891 8.280573 9.504818 10.463177 11.240464 23 H 6.644553 7.526631 8.881399 9.713099 10.572129 24 H 6.631504 7.730616 9.026139 10.032004 10.838095 11 12 13 14 15 11 O 0.000000 12 H 3.324621 0.000000 13 H 2.570288 3.069948 0.000000 14 H 4.855497 3.539628 2.554705 0.000000 15 H 4.893015 2.477721 3.101515 1.765706 0.000000 16 H 5.106420 3.783173 3.188881 3.065395 2.521559 17 H 5.041213 4.530572 2.639667 2.511530 3.078857 18 H 6.963051 5.484861 4.467716 2.540592 3.125200 19 H 7.012547 4.886874 4.814286 3.088750 2.577608 20 H 7.606427 6.210983 5.506815 4.736064 4.424456 21 H 7.562359 6.692338 5.208193 4.399306 4.764707 22 H 9.819593 8.382098 7.486961 6.198665 6.232676 23 H 9.388969 7.433642 7.099171 5.439377 5.181974 24 H 9.352997 7.843075 6.868308 5.146331 5.477229 16 17 18 19 20 16 H 0.000000 17 H 1.758872 0.000000 18 H 3.071483 2.516052 0.000000 19 H 2.519759 3.071115 1.758533 0.000000 20 H 2.568741 3.112927 3.068495 2.514844 0.000000 21 H 3.112337 2.568680 2.514931 3.068040 1.756924 22 H 4.904021 4.903634 3.791438 3.790256 2.504907 23 H 4.449661 4.785822 3.147312 2.604401 2.528801 24 H 4.786511 4.448462 2.605743 3.145237 3.083099 21 22 23 24 21 H 0.000000 22 H 2.504770 0.000000 23 H 3.083108 1.770926 0.000000 24 H 2.529155 1.770929 1.770025 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.250672 -0.107002 -0.262040 2 6 0 -3.847241 0.439322 -0.544130 3 6 0 -2.751216 -0.271524 0.260193 4 6 0 -1.344464 0.271504 -0.019584 5 6 0 -0.250860 -0.454235 0.792176 6 6 0 1.112950 0.115831 0.555079 7 6 0 2.161863 -0.556631 0.060838 8 6 0 3.463147 0.107880 -0.143850 9 8 0 4.385220 -0.751162 -0.649473 10 1 0 5.210370 -0.240908 -0.755075 11 8 0 3.726433 1.274071 0.094700 12 1 0 2.096905 -1.608400 -0.203806 13 1 0 1.255315 1.170176 0.794102 14 1 0 -0.491171 -0.358160 1.862042 15 1 0 -0.259284 -1.526071 0.558229 16 1 0 -1.118084 0.177752 -1.090317 17 1 0 -1.312947 1.345860 0.210138 18 1 0 -2.969794 -0.177836 1.334293 19 1 0 -2.777141 -1.348121 0.035927 20 1 0 -3.626618 0.346277 -1.616902 21 1 0 -3.820729 1.514998 -0.319521 22 1 0 -6.010220 0.420394 -0.850411 23 1 0 -5.317688 -1.173567 -0.510019 24 1 0 -5.513173 0.003466 0.797408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2646771 0.3208798 0.3160721 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 489.5520929498 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000750 0.000003 -0.000007 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. Inv3: Mode=1 IEnd= 10434675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1099 594. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1865 554. Error on total polarization charges = 0.00714 SCF Done: E(RB3LYP) = -463.742810448 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0096 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001603 0.000001700 0.000000833 2 6 0.000000154 0.000000791 -0.000000032 3 6 -0.000000114 0.000001086 0.000000421 4 6 0.000008008 -0.000001375 -0.000006262 5 6 -0.000018976 0.000028572 0.000005627 6 6 0.000005392 0.000001064 -0.000004031 7 6 -0.000002633 0.000001126 0.000007174 8 6 0.000017161 -0.000014253 0.000004459 9 8 -0.000002863 -0.000000133 -0.000001845 10 1 0.000000457 0.000000262 0.000000600 11 8 -0.000005450 0.000008105 -0.000001467 12 1 0.000000403 0.000006890 -0.000002153 13 1 -0.000006351 -0.000005969 -0.000000489 14 1 0.000002556 -0.000018844 -0.000002121 15 1 0.000001150 -0.000006235 0.000000784 16 1 -0.000001643 0.000002143 -0.000000958 17 1 0.000001142 -0.000004071 0.000001607 18 1 -0.000000780 -0.000001798 -0.000000285 19 1 0.000000666 -0.000001122 -0.000001779 20 1 0.000001016 0.000001450 -0.000000309 21 1 -0.000001094 0.000001586 0.000000684 22 1 0.000000012 0.000000259 -0.000000131 23 1 0.000000746 -0.000000771 -0.000000365 24 1 -0.000000562 -0.000000466 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028572 RMS 0.000006052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018641 RMS 0.000003651 Search for a local minimum. Step number 10 out of a maximum of 125 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 DE= -2.20D-08 DEPred=-9.89D-08 R= 2.22D-01 Trust test= 2.22D-01 RLast= 3.55D-03 DXMaxT set to 1.67D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00236 0.00305 0.00317 0.00336 Eigenvalues --- 0.00589 0.01847 0.02209 0.02269 0.02810 Eigenvalues --- 0.03421 0.03438 0.03457 0.03930 0.04758 Eigenvalues --- 0.04777 0.04783 0.05352 0.05446 0.05478 Eigenvalues --- 0.07059 0.08335 0.08410 0.08436 0.09256 Eigenvalues --- 0.12191 0.12267 0.12311 0.12881 0.15936 Eigenvalues --- 0.15999 0.16000 0.16004 0.16013 0.16064 Eigenvalues --- 0.21606 0.21699 0.21903 0.21908 0.22088 Eigenvalues --- 0.22138 0.24984 0.25050 0.28471 0.29024 Eigenvalues --- 0.29182 0.29223 0.31394 0.32320 0.32936 Eigenvalues --- 0.33260 0.33453 0.33462 0.33520 0.33570 Eigenvalues --- 0.33796 0.33835 0.33949 0.34073 0.34104 Eigenvalues --- 0.35082 0.36153 0.52059 0.53186 0.57806 Eigenvalues --- 0.94792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.98545059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29686 -0.27833 -0.04760 0.01754 0.01315 RFO-DIIS coefs: -0.00161 Iteration 1 RMS(Cart)= 0.00042438 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 -0.00000 0.00000 -0.00000 -0.00000 2.89545 R2 2.07116 0.00000 0.00000 -0.00000 0.00000 2.07116 R3 2.07315 -0.00000 -0.00000 0.00000 -0.00000 2.07315 R4 2.07314 0.00000 0.00001 -0.00001 0.00000 2.07314 R5 2.89906 -0.00000 0.00001 -0.00001 -0.00000 2.89905 R6 2.07713 0.00000 0.00000 -0.00000 0.00000 2.07713 R7 2.07718 0.00000 0.00000 -0.00000 0.00000 2.07718 R8 2.89819 0.00000 0.00001 -0.00001 0.00000 2.89819 R9 2.07891 0.00000 0.00001 -0.00000 0.00001 2.07891 R10 2.07872 0.00000 0.00001 -0.00000 0.00000 2.07873 R11 2.91632 -0.00001 0.00002 -0.00005 -0.00003 2.91629 R12 2.07570 0.00000 0.00002 -0.00001 0.00001 2.07570 R13 2.07699 0.00000 0.00002 -0.00001 0.00001 2.07699 R14 2.82902 0.00000 -0.00003 0.00004 0.00001 2.82903 R15 2.08007 0.00002 0.00006 0.00001 0.00006 2.08013 R16 2.07322 -0.00000 0.00000 -0.00002 -0.00001 2.07321 R17 2.53301 0.00001 0.00002 -0.00001 0.00002 2.53303 R18 2.06062 0.00001 0.00004 -0.00001 0.00002 2.06064 R19 2.78811 0.00000 0.00002 -0.00002 0.00001 2.78811 R20 2.05318 0.00001 0.00003 -0.00001 0.00002 2.05320 R21 2.56601 -0.00000 0.00000 -0.00001 -0.00000 2.56601 R22 2.30378 -0.00000 0.00001 -0.00001 -0.00000 2.30378 R23 1.84419 0.00000 0.00000 0.00000 0.00000 1.84419 A1 1.94374 -0.00000 0.00000 0.00000 0.00000 1.94374 A2 1.94012 0.00000 -0.00000 0.00001 0.00001 1.94013 A3 1.94020 -0.00000 0.00000 -0.00001 -0.00000 1.94019 A4 1.87983 0.00000 0.00000 0.00001 0.00001 1.87984 A5 1.87984 -0.00000 -0.00000 -0.00000 -0.00001 1.87984 A6 1.87713 -0.00000 0.00000 -0.00000 -0.00000 1.87713 A7 1.97431 -0.00000 0.00000 -0.00001 -0.00001 1.97430 A8 1.91065 0.00000 0.00001 -0.00000 0.00000 1.91065 A9 1.91071 0.00000 -0.00001 0.00001 0.00000 1.91071 A10 1.90612 0.00000 -0.00001 0.00001 -0.00000 1.90612 A11 1.90613 0.00000 0.00001 -0.00000 0.00001 1.90613 A12 1.85191 -0.00000 -0.00000 0.00000 -0.00000 1.85191 A13 1.97753 -0.00000 0.00001 -0.00001 -0.00000 1.97753 A14 1.90761 0.00000 -0.00001 0.00001 0.00000 1.90762 A15 1.90685 -0.00000 -0.00000 -0.00001 -0.00001 1.90684 A16 1.90732 -0.00000 -0.00001 0.00000 -0.00001 1.90731 A17 1.90812 0.00000 0.00001 0.00001 0.00002 1.90814 A18 1.85222 -0.00000 -0.00000 -0.00000 -0.00000 1.85221 A19 1.96875 0.00000 0.00002 -0.00002 0.00001 1.96876 A20 1.91415 -0.00000 -0.00001 0.00001 0.00001 1.91416 A21 1.91164 0.00000 -0.00002 0.00001 -0.00001 1.91163 A22 1.90346 0.00000 0.00004 -0.00001 0.00003 1.90350 A23 1.90649 -0.00000 -0.00005 -0.00001 -0.00005 1.90643 A24 1.85591 0.00000 0.00001 0.00001 0.00002 1.85593 A25 1.96404 0.00002 0.00005 0.00007 0.00012 1.96416 A26 1.89178 -0.00001 -0.00003 -0.00003 -0.00006 1.89172 A27 1.91966 -0.00000 0.00009 -0.00003 0.00006 1.91971 A28 1.89609 -0.00001 -0.00015 0.00003 -0.00013 1.89597 A29 1.92330 -0.00001 0.00004 -0.00001 0.00002 1.92332 A30 1.86592 0.00000 -0.00000 -0.00002 -0.00003 1.86590 A31 2.18982 0.00000 -0.00001 0.00003 0.00002 2.18984 A32 2.04026 -0.00001 -0.00002 -0.00002 -0.00004 2.04022 A33 2.05301 0.00000 0.00003 -0.00001 0.00002 2.05303 A34 2.11225 0.00000 -0.00000 0.00002 0.00002 2.11227 A35 2.12784 -0.00000 0.00000 -0.00001 -0.00001 2.12783 A36 2.04310 -0.00000 -0.00000 -0.00001 -0.00001 2.04309 A37 1.94512 -0.00000 -0.00000 0.00000 -0.00000 1.94512 A38 2.20704 -0.00000 -0.00001 0.00000 -0.00000 2.20703 A39 2.13103 0.00000 0.00001 -0.00000 0.00000 2.13104 A40 1.85842 0.00000 0.00000 0.00000 0.00001 1.85843 D1 3.14134 -0.00000 -0.00001 0.00001 -0.00000 3.14133 D2 -1.01189 -0.00000 -0.00002 0.00001 -0.00001 -1.01191 D3 1.01134 -0.00000 -0.00002 0.00001 -0.00001 1.01133 D4 -1.04554 0.00000 -0.00002 0.00002 0.00001 -1.04554 D5 1.08441 -0.00000 -0.00002 0.00002 -0.00000 1.08441 D6 3.10764 0.00000 -0.00002 0.00003 0.00000 3.10764 D7 1.04497 0.00000 -0.00001 0.00002 0.00001 1.04498 D8 -3.10826 -0.00000 -0.00002 0.00002 -0.00000 -3.10826 D9 -1.08503 0.00000 -0.00002 0.00002 -0.00000 -1.08503 D10 3.14099 0.00000 0.00005 0.00008 0.00013 3.14112 D11 -1.01071 0.00000 0.00004 0.00008 0.00012 -1.01059 D12 1.00902 -0.00000 0.00003 0.00008 0.00011 1.00913 D13 1.00850 0.00000 0.00005 0.00009 0.00014 1.00863 D14 3.13999 0.00000 0.00004 0.00009 0.00013 3.14012 D15 -1.12347 -0.00000 0.00003 0.00009 0.00012 -1.12335 D16 -1.00963 0.00000 0.00005 0.00008 0.00013 -1.00950 D17 1.12185 0.00000 0.00004 0.00009 0.00013 1.12198 D18 3.14158 -0.00000 0.00003 0.00009 0.00012 -3.14148 D19 -3.13867 -0.00000 0.00011 0.00014 0.00025 -3.13842 D20 -1.01339 0.00000 0.00017 0.00013 0.00030 -1.01310 D21 1.01717 0.00000 0.00017 0.00015 0.00032 1.01749 D22 1.01286 -0.00000 0.00012 0.00013 0.00025 1.01311 D23 3.13814 0.00000 0.00018 0.00012 0.00030 3.13844 D24 -1.11449 0.00000 0.00018 0.00014 0.00032 -1.11417 D25 -1.00741 -0.00000 0.00012 0.00012 0.00025 -1.00716 D26 1.11787 0.00000 0.00018 0.00011 0.00030 1.11817 D27 -3.13476 0.00000 0.00018 0.00013 0.00032 -3.13444 D28 -3.10238 0.00000 0.00010 0.00016 0.00026 -3.10212 D29 -1.00503 -0.00000 -0.00008 0.00022 0.00014 -1.00489 D30 1.02928 -0.00000 -0.00005 0.00015 0.00010 1.02939 D31 1.04950 0.00000 0.00006 0.00016 0.00023 1.04973 D32 -3.13634 -0.00000 -0.00011 0.00022 0.00011 -3.13623 D33 -1.10202 -0.00000 -0.00008 0.00015 0.00007 -1.10195 D34 -0.97213 0.00000 0.00005 0.00016 0.00022 -0.97192 D35 1.12521 -0.00000 -0.00013 0.00022 0.00009 1.12531 D36 -3.12365 -0.00000 -0.00010 0.00016 0.00006 -3.12359 D37 -2.09137 -0.00000 -0.00027 -0.00012 -0.00039 -2.09176 D38 1.03542 -0.00000 -0.00030 0.00012 -0.00018 1.03524 D39 2.09696 -0.00000 -0.00017 -0.00014 -0.00031 2.09665 D40 -1.05944 0.00000 -0.00020 0.00010 -0.00010 -1.05953 D41 0.05812 0.00000 -0.00010 -0.00012 -0.00022 0.05791 D42 -3.09827 0.00001 -0.00013 0.00012 -0.00001 -3.09828 D43 3.13256 0.00001 0.00008 0.00024 0.00032 3.13288 D44 -0.01179 0.00000 0.00021 0.00004 0.00025 -0.01154 D45 0.00587 0.00000 0.00011 -0.00000 0.00011 0.00598 D46 -3.13848 0.00000 0.00024 -0.00020 0.00004 -3.13844 D47 3.14022 0.00000 0.00004 -0.00033 -0.00029 3.13994 D48 -0.00116 -0.00001 -0.00031 -0.00012 -0.00043 -0.00158 D49 0.00126 0.00000 -0.00008 -0.00015 -0.00022 0.00104 D50 -3.14012 -0.00001 -0.00043 0.00007 -0.00036 -3.14048 D51 -3.14150 -0.00000 -0.00016 0.00008 -0.00008 -3.14158 D52 -0.00011 0.00000 0.00017 -0.00012 0.00005 -0.00006 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001650 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-9.820654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,22) 1.096 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0992 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R9 R(3,18) 1.1001 -DE/DX = 0.0 ! ! R10 R(3,19) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4971 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1007 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(6,7) 1.3404 -DE/DX = 0.0 ! ! R18 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R19 R(7,8) 1.4754 -DE/DX = 0.0 ! ! R20 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R21 R(8,9) 1.3579 -DE/DX = 0.0 ! ! R22 R(8,11) 1.2191 -DE/DX = 0.0 ! ! R23 R(9,10) 0.9759 -DE/DX = 0.0 ! ! A1 A(2,1,22) 111.368 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.1607 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.1651 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.7065 -DE/DX = 0.0 ! ! A5 A(22,1,24) 107.707 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.5518 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1194 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4723 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.4754 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.2127 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.2129 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.1068 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3041 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.2982 -DE/DX = 0.0 ! ! A15 A(2,3,19) 109.2547 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.2811 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.3272 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.1243 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8012 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.6729 -DE/DX = 0.0 ! ! A21 A(3,4,17) 109.5287 -DE/DX = 0.0 ! ! A22 A(5,4,16) 109.0605 -DE/DX = 0.0 ! ! A23 A(5,4,17) 109.2336 -DE/DX = 0.0 ! ! A24 A(16,4,17) 106.3357 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.5311 -DE/DX = 0.0 ! ! A26 A(4,5,14) 108.3912 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.9883 -DE/DX = 0.0 ! ! A28 A(6,5,14) 108.638 -DE/DX = 0.0 ! ! A29 A(6,5,15) 110.1968 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.9094 -DE/DX = 0.0 ! ! A31 A(5,6,7) 125.4677 -DE/DX = 0.0 ! ! A32 A(5,6,13) 116.8986 -DE/DX = 0.0 ! ! A33 A(7,6,13) 117.6286 -DE/DX = 0.0 ! ! A34 A(6,7,8) 121.023 -DE/DX = 0.0 ! ! A35 A(6,7,12) 121.916 -DE/DX = 0.0 ! ! A36 A(8,7,12) 117.0608 -DE/DX = 0.0 ! ! A37 A(7,8,9) 111.4471 -DE/DX = 0.0 ! ! A38 A(7,8,11) 126.4538 -DE/DX = 0.0 ! ! A39 A(9,8,11) 122.0991 -DE/DX = 0.0 ! ! A40 A(8,9,10) 106.4797 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 179.9853 -DE/DX = 0.0 ! ! D2 D(22,1,2,20) -57.9772 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) 57.9453 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -59.9052 -DE/DX = 0.0 ! ! D5 D(23,1,2,20) 62.1323 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 178.0547 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 59.8723 -DE/DX = 0.0 ! ! D8 D(24,1,2,20) -178.0902 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) -62.1677 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9654 -DE/DX = 0.0 ! ! D11 D(1,2,3,18) -57.9094 -DE/DX = 0.0 ! ! D12 D(1,2,3,19) 57.8126 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) 57.7827 -DE/DX = 0.0 ! ! D14 D(20,2,3,18) 179.9079 -DE/DX = 0.0 ! ! D15 D(20,2,3,19) -64.3701 -DE/DX = 0.0 ! ! D16 D(21,2,3,4) -57.8478 -DE/DX = 0.0 ! ! D17 D(21,2,3,18) 64.2775 -DE/DX = 0.0 ! ! D18 D(21,2,3,19) -180.0005 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8327 -DE/DX = 0.0 ! ! D20 D(2,3,4,16) -58.0631 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) 58.2794 -DE/DX = 0.0 ! ! D22 D(18,3,4,5) 58.0326 -DE/DX = 0.0 ! ! D23 D(18,3,4,16) 179.8021 -DE/DX = 0.0 ! ! D24 D(18,3,4,17) -63.8554 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) -57.7203 -DE/DX = 0.0 ! ! D26 D(19,3,4,16) 64.0492 -DE/DX = 0.0 ! ! D27 D(19,3,4,17) -179.6082 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -177.7532 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -57.5842 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 58.9736 -DE/DX = 0.0 ! ! D31 D(16,4,5,6) 60.132 -DE/DX = 0.0 ! ! D32 D(16,4,5,14) -179.699 -DE/DX = 0.0 ! ! D33 D(16,4,5,15) -63.1412 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -55.699 -DE/DX = 0.0 ! ! D35 D(17,4,5,14) 64.47 -DE/DX = 0.0 ! ! D36 D(17,4,5,15) -178.9721 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -119.8265 -DE/DX = 0.0 ! ! D38 D(4,5,6,13) 59.3252 -DE/DX = 0.0 ! ! D39 D(14,5,6,7) 120.1471 -DE/DX = 0.0 ! ! D40 D(14,5,6,13) -60.7012 -DE/DX = 0.0 ! ! D41 D(15,5,6,7) 3.3302 -DE/DX = 0.0 ! ! D42 D(15,5,6,13) -177.5181 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.4827 -DE/DX = 0.0 ! ! D44 D(5,6,7,12) -0.6754 -DE/DX = 0.0 ! ! D45 D(13,6,7,8) 0.3366 -DE/DX = 0.0 ! ! D46 D(13,6,7,12) -179.8215 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 179.9216 -DE/DX = 0.0 ! ! D48 D(6,7,8,11) -0.0663 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) 0.0723 -DE/DX = 0.0 ! ! D50 D(12,7,8,11) -179.9156 -DE/DX = 0.0 ! ! D51 D(7,8,9,10) -179.9948 -DE/DX = 0.0 ! ! D52 D(11,8,9,10) -0.0063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033039 0.229315 0.094028 2 6 0 0.048510 0.220218 1.624038 3 6 0 1.444256 -0.137518 2.150750 4 6 0 1.530875 -0.147040 3.681930 5 6 0 2.940391 -0.504138 4.199003 6 6 0 3.004999 -0.564287 5.693451 7 6 0 3.788792 0.197523 6.469347 8 6 0 3.765439 0.063217 7.938437 9 8 0 4.633237 0.924210 8.529574 10 1 0 4.559362 0.775059 9.491177 11 8 0 3.074733 -0.705944 8.584615 12 1 0 4.467861 0.935415 6.051190 13 1 0 2.347633 -1.280596 6.187225 14 1 0 3.219279 -1.489287 3.794904 15 1 0 3.673814 0.216770 3.816880 16 1 0 1.243535 0.837686 4.074688 17 1 0 0.804033 -0.865350 4.086578 18 1 0 1.736605 -1.125127 1.764222 19 1 0 2.177719 0.577114 1.749051 20 1 0 -0.242849 1.206363 2.012366 21 1 0 -0.683820 -0.494268 2.025824 22 1 0 -1.040868 0.487637 -0.250632 23 1 0 0.663874 0.959711 -0.335367 24 1 0 0.220123 -0.753734 -0.321981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.558725 1.534114 0.000000 4 C 3.931986 2.562655 1.533657 0.000000 5 C 5.121529 3.939303 2.562844 1.543250 0.000000 6 C 6.419737 5.090815 3.894711 2.528508 1.497053 7 C 7.433175 6.121049 4.925381 3.603693 2.523207 8 C 8.717269 7.328837 6.239031 4.812000 3.871171 9 O 9.665167 8.318759 7.210150 5.854219 4.864129 10 H 10.473510 9.085567 8.026117 6.615842 5.680187 11 O 9.089722 7.646270 6.661545 5.170319 4.392308 12 H 7.499631 6.296177 5.050426 3.925684 2.799299 13 H 6.713753 5.325513 4.291369 2.868544 2.215238 14 H 5.218013 4.205811 2.771503 2.159884 1.100724 15 H 5.253622 4.236909 2.805786 2.177788 1.097103 16 H 4.224383 2.795538 2.166298 1.098412 2.166857 17 H 4.223676 2.795242 2.164961 1.099094 2.169594 18 H 2.784906 2.163162 1.100111 2.162541 2.786196 19 H 2.783437 2.162529 1.100013 2.163060 2.784428 20 H 2.163022 1.099168 2.161363 2.786618 4.223768 21 H 2.163082 1.099195 2.161385 2.787136 4.225839 22 H 1.096011 2.184638 3.511879 4.741489 6.052544 23 H 1.097063 2.182840 2.827311 4.256203 5.280710 24 H 1.097060 2.182894 2.827124 4.256460 5.282183 6 7 8 9 10 6 C 0.000000 7 C 1.340410 0.000000 8 C 2.451937 1.475402 0.000000 9 O 3.593101 2.342157 1.357875 0.000000 10 H 4.316552 3.171559 1.883623 0.975902 0.000000 11 O 2.895473 2.408422 1.219110 2.255962 2.284589 12 H 2.125335 1.086496 2.194499 2.483920 3.444938 13 H 1.090433 2.083595 2.623500 3.946106 4.475888 14 H 2.122739 3.212836 4.458411 5.499213 6.274601 15 H 2.139832 2.655027 4.125434 4.861116 5.770055 16 H 2.772846 3.552820 4.678500 5.598534 6.351141 17 H 2.741702 3.964349 4.946612 6.132335 6.782560 18 H 4.166798 5.300856 6.606759 7.639388 8.443016 19 H 4.188732 5.002083 6.410417 7.219802 8.102588 20 H 5.218630 6.093978 7.245100 8.144313 8.898308 21 H 5.202286 6.342533 7.420626 8.519503 9.210519 22 H 7.266891 8.280573 9.504818 10.463177 11.240464 23 H 6.644553 7.526631 8.881399 9.713099 10.572129 24 H 6.631504 7.730616 9.026139 10.032004 10.838095 11 12 13 14 15 11 O 0.000000 12 H 3.324621 0.000000 13 H 2.570288 3.069948 0.000000 14 H 4.855497 3.539628 2.554705 0.000000 15 H 4.893015 2.477721 3.101515 1.765706 0.000000 16 H 5.106420 3.783173 3.188881 3.065395 2.521559 17 H 5.041213 4.530572 2.639667 2.511530 3.078857 18 H 6.963051 5.484861 4.467716 2.540592 3.125200 19 H 7.012547 4.886874 4.814286 3.088750 2.577608 20 H 7.606427 6.210983 5.506815 4.736064 4.424456 21 H 7.562359 6.692338 5.208193 4.399306 4.764707 22 H 9.819593 8.382098 7.486961 6.198665 6.232676 23 H 9.388969 7.433642 7.099171 5.439377 5.181974 24 H 9.352997 7.843075 6.868308 5.146331 5.477229 16 17 18 19 20 16 H 0.000000 17 H 1.758872 0.000000 18 H 3.071483 2.516052 0.000000 19 H 2.519759 3.071115 1.758533 0.000000 20 H 2.568741 3.112927 3.068495 2.514844 0.000000 21 H 3.112337 2.568680 2.514931 3.068040 1.756924 22 H 4.904021 4.903634 3.791438 3.790256 2.504907 23 H 4.449661 4.785822 3.147312 2.604401 2.528801 24 H 4.786511 4.448462 2.605743 3.145237 3.083099 21 22 23 24 21 H 0.000000 22 H 2.504770 0.000000 23 H 3.083108 1.770926 0.000000 24 H 2.529155 1.770929 1.770025 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.250672 -0.107002 -0.262040 2 6 0 -3.847241 0.439322 -0.544130 3 6 0 -2.751216 -0.271524 0.260193 4 6 0 -1.344464 0.271504 -0.019584 5 6 0 -0.250860 -0.454235 0.792176 6 6 0 1.112950 0.115831 0.555079 7 6 0 2.161863 -0.556631 0.060838 8 6 0 3.463147 0.107880 -0.143850 9 8 0 4.385220 -0.751162 -0.649473 10 1 0 5.210370 -0.240908 -0.755075 11 8 0 3.726433 1.274071 0.094700 12 1 0 2.096905 -1.608400 -0.203806 13 1 0 1.255315 1.170176 0.794102 14 1 0 -0.491171 -0.358160 1.862042 15 1 0 -0.259284 -1.526071 0.558229 16 1 0 -1.118084 0.177752 -1.090317 17 1 0 -1.312947 1.345860 0.210138 18 1 0 -2.969794 -0.177836 1.334293 19 1 0 -2.777141 -1.348121 0.035927 20 1 0 -3.626618 0.346277 -1.616902 21 1 0 -3.820729 1.514998 -0.319521 22 1 0 -6.010220 0.420394 -0.850411 23 1 0 -5.317688 -1.173567 -0.510019 24 1 0 -5.513173 0.003466 0.797408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2646771 0.3208798 0.3160721 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19300 -19.13465 -10.31969 -10.21117 -10.19702 Alpha occ. eigenvalues -- -10.19369 -10.18564 -10.17929 -10.17875 -10.17161 Alpha occ. eigenvalues -- -1.09977 -1.00848 -0.82133 -0.79055 -0.74908 Alpha occ. eigenvalues -- -0.69463 -0.64250 -0.59979 -0.57678 -0.55004 Alpha occ. eigenvalues -- -0.50674 -0.48307 -0.47293 -0.44290 -0.44145 Alpha occ. eigenvalues -- -0.43444 -0.41386 -0.40645 -0.40207 -0.37925 Alpha occ. eigenvalues -- -0.37005 -0.35626 -0.33885 -0.32870 -0.32299 Alpha occ. eigenvalues -- -0.32216 -0.31690 -0.27642 -0.26826 Alpha virt. eigenvalues -- -0.04218 0.08861 0.08919 0.09167 0.11180 Alpha virt. eigenvalues -- 0.11289 0.12815 0.14218 0.14839 0.16892 Alpha virt. eigenvalues -- 0.17098 0.18321 0.19061 0.19421 0.19759 Alpha virt. eigenvalues -- 0.20290 0.22189 0.23421 0.25018 0.26305 Alpha virt. eigenvalues -- 0.28102 0.30250 0.31753 0.35771 0.40560 Alpha virt. eigenvalues -- 0.49059 0.50715 0.52432 0.52873 0.53827 Alpha virt. eigenvalues -- 0.55408 0.56287 0.57994 0.58898 0.61591 Alpha virt. eigenvalues -- 0.62701 0.64234 0.65676 0.66934 0.67893 Alpha virt. eigenvalues -- 0.69881 0.70688 0.74763 0.75704 0.77959 Alpha virt. eigenvalues -- 0.80598 0.80948 0.82123 0.84479 0.85231 Alpha virt. eigenvalues -- 0.85737 0.87635 0.89754 0.90549 0.90843 Alpha virt. eigenvalues -- 0.91891 0.92693 0.93436 0.94000 0.94678 Alpha virt. eigenvalues -- 0.95376 0.96488 0.97564 0.98419 1.00504 Alpha virt. eigenvalues -- 1.02817 1.03184 1.04624 1.14231 1.21373 Alpha virt. eigenvalues -- 1.24141 1.26589 1.32461 1.33513 1.36062 Alpha virt. eigenvalues -- 1.38012 1.41602 1.43225 1.47750 1.48397 Alpha virt. eigenvalues -- 1.55583 1.57019 1.58104 1.65689 1.70199 Alpha virt. eigenvalues -- 1.72354 1.77360 1.78681 1.79697 1.81094 Alpha virt. eigenvalues -- 1.83577 1.85555 1.89388 1.89867 1.91259 Alpha virt. eigenvalues -- 1.93260 1.93569 1.96644 1.98965 1.99627 Alpha virt. eigenvalues -- 2.00660 2.03973 2.05372 2.09556 2.11462 Alpha virt. eigenvalues -- 2.19181 2.22494 2.24125 2.25940 2.28171 Alpha virt. eigenvalues -- 2.34535 2.35052 2.38792 2.41566 2.43435 Alpha virt. eigenvalues -- 2.44623 2.47785 2.55611 2.57122 2.60035 Alpha virt. eigenvalues -- 2.65819 2.67373 2.71135 2.77333 2.80055 Alpha virt. eigenvalues -- 2.88141 2.91597 3.06814 3.15594 3.82403 Alpha virt. eigenvalues -- 4.07418 4.12346 4.19982 4.25897 4.32137 Alpha virt. eigenvalues -- 4.35434 4.43117 4.50368 4.56446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067734 0.371695 -0.042110 0.003558 -0.000115 0.000001 2 C 0.371695 4.950531 0.386610 -0.035171 0.003258 -0.000107 3 C -0.042110 0.386610 4.981994 0.372373 -0.034049 0.003202 4 C 0.003558 -0.035171 0.372373 5.018079 0.355738 -0.037060 5 C -0.000115 0.003258 -0.034049 0.355738 5.064937 0.354028 6 C 0.000001 -0.000107 0.003202 -0.037060 0.354028 4.902902 7 C 0.000000 0.000000 -0.000009 -0.001765 -0.022509 0.602777 8 C 0.000000 -0.000000 0.000002 -0.000121 0.004920 -0.020092 9 O -0.000000 0.000000 -0.000000 0.000000 -0.000049 0.004090 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000384 11 O -0.000000 0.000000 0.000000 0.000002 0.000454 0.002691 12 H -0.000000 0.000000 -0.000005 0.000126 -0.006834 -0.047001 13 H 0.000000 0.000001 -0.000008 -0.001734 -0.046991 0.361748 14 H 0.000000 0.000027 -0.004054 -0.039367 0.363909 -0.030853 15 H 0.000001 0.000005 -0.002856 -0.034637 0.371370 -0.040418 16 H 0.000033 -0.003272 -0.037257 0.372824 -0.040296 -0.000010 17 H 0.000032 -0.003300 -0.037717 0.375263 -0.041876 -0.001990 18 H -0.002822 -0.039621 0.373909 -0.040064 -0.003414 0.000028 19 H -0.002796 -0.039939 0.373581 -0.039197 -0.003559 0.000127 20 H -0.038187 0.377505 -0.040164 -0.003582 0.000024 0.000000 21 H -0.038139 0.377400 -0.040153 -0.003591 0.000022 0.000003 22 H 0.372176 -0.027239 0.004093 -0.000131 0.000001 -0.000000 23 H 0.377665 -0.034582 -0.004567 0.000034 0.000001 0.000000 24 H 0.377675 -0.034573 -0.004567 0.000033 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000009 0.000002 -0.000000 0.000000 0.000000 -0.000005 4 C -0.001765 -0.000121 0.000000 -0.000000 0.000002 0.000126 5 C -0.022509 0.004920 -0.000049 0.000002 0.000454 -0.006834 6 C 0.602777 -0.020092 0.004090 -0.000384 0.002691 -0.047001 7 C 5.134175 0.348077 -0.081961 0.010216 -0.098484 0.351417 8 C 0.348077 4.285897 0.272615 -0.006935 0.587916 -0.028404 9 O -0.081961 0.272615 8.262964 0.219344 -0.090448 0.001857 10 H 0.010216 -0.006935 0.219344 0.345620 0.010893 -0.000398 11 O -0.098484 0.587916 -0.090448 0.010893 8.083548 0.002845 12 H 0.351417 -0.028404 0.001857 -0.000398 0.002845 0.560406 13 H -0.051260 -0.008033 0.000355 -0.000028 0.012082 0.005550 14 H -0.000557 -0.000173 0.000001 -0.000000 0.000003 0.000106 15 H -0.004639 0.000119 -0.000001 0.000000 -0.000002 0.005359 16 H 0.001030 -0.000041 0.000000 -0.000000 -0.000002 0.000055 17 H 0.000314 0.000005 -0.000000 0.000000 -0.000001 0.000016 18 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H 0.000006 -0.000000 0.000000 0.000000 -0.000000 -0.000001 20 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.000033 0.000032 -0.002822 2 C 0.000001 0.000027 0.000005 -0.003272 -0.003300 -0.039621 3 C -0.000008 -0.004054 -0.002856 -0.037257 -0.037717 0.373909 4 C -0.001734 -0.039367 -0.034637 0.372824 0.375263 -0.040064 5 C -0.046991 0.363909 0.371370 -0.040296 -0.041876 -0.003414 6 C 0.361748 -0.030853 -0.040418 -0.000010 -0.001990 0.000028 7 C -0.051260 -0.000557 -0.004639 0.001030 0.000314 -0.000005 8 C -0.008033 -0.000173 0.000119 -0.000041 0.000005 -0.000000 9 O 0.000355 0.000001 -0.000001 0.000000 -0.000000 0.000000 10 H -0.000028 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 O 0.012082 0.000003 -0.000002 -0.000002 -0.000001 -0.000000 12 H 0.005550 0.000106 0.005359 0.000055 0.000016 0.000000 13 H 0.557992 -0.001668 0.004649 -0.000144 0.003556 0.000005 14 H -0.001668 0.580822 -0.034201 0.005735 -0.004696 0.005141 15 H 0.004649 -0.034201 0.578398 -0.004770 0.005236 -0.000372 16 H -0.000144 0.005735 -0.004770 0.596071 -0.038132 0.005635 17 H 0.003556 -0.004696 0.005236 -0.038132 0.596934 -0.005178 18 H 0.000005 0.005141 -0.000372 0.005635 -0.005178 0.609840 19 H 0.000004 -0.000420 0.004525 -0.005101 0.005664 -0.040091 20 H 0.000000 0.000005 0.000005 0.004830 -0.000439 0.005852 21 H -0.000001 0.000004 0.000005 -0.000431 0.004898 -0.005407 22 H 0.000000 0.000000 0.000000 0.000002 0.000002 -0.000032 23 H -0.000000 0.000000 -0.000001 0.000003 0.000006 -0.000387 24 H 0.000000 -0.000001 0.000000 0.000006 0.000003 0.004786 19 20 21 22 23 24 1 C -0.002796 -0.038187 -0.038139 0.372176 0.377665 0.377675 2 C -0.039939 0.377505 0.377400 -0.027239 -0.034582 -0.034573 3 C 0.373581 -0.040164 -0.040153 0.004093 -0.004567 -0.004567 4 C -0.039197 -0.003582 -0.003591 -0.000131 0.000034 0.000033 5 C -0.003559 0.000024 0.000022 0.000001 0.000001 0.000001 6 C 0.000127 0.000000 0.000003 -0.000000 0.000000 0.000000 7 C 0.000006 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 O -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 12 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000004 0.000000 -0.000001 0.000000 -0.000000 0.000000 14 H -0.000420 0.000005 0.000004 0.000000 0.000000 -0.000001 15 H 0.004525 0.000005 0.000005 0.000000 -0.000001 0.000000 16 H -0.005101 0.004830 -0.000431 0.000002 0.000003 0.000006 17 H 0.005664 -0.000439 0.004898 0.000002 0.000006 0.000003 18 H -0.040091 0.005852 -0.005407 -0.000032 -0.000387 0.004786 19 H 0.609789 -0.005408 0.005857 -0.000036 0.004800 -0.000387 20 H -0.005408 0.607354 -0.039685 -0.002699 -0.004466 0.005193 21 H 0.005857 -0.039685 0.607501 -0.002711 0.005194 -0.004460 22 H -0.000036 -0.002699 -0.002711 0.574361 -0.031018 -0.031024 23 H 0.004800 -0.004466 0.005194 -0.031018 0.576609 -0.032673 24 H -0.000387 0.005193 -0.004460 -0.031024 -0.032673 0.576577 Mulliken charges: 1 1 C -0.446401 2 C -0.249227 3 C -0.248248 4 C -0.261611 5 C -0.318971 6 C -0.053681 7 C -0.186823 8 C 0.564248 9 O -0.588768 10 H 0.421669 11 O -0.511497 12 H 0.154906 13 H 0.163926 14 H 0.160236 15 H 0.152225 16 H 0.143232 17 H 0.141401 18 H 0.132196 19 H 0.132581 20 H 0.133861 21 H 0.133692 22 H 0.144255 23 H 0.143384 24 H 0.143413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015348 2 C 0.018327 3 C 0.016529 4 C 0.023022 5 C -0.006509 6 C 0.110245 7 C -0.031918 8 C 0.564248 9 O -0.167099 11 O -0.511497 Electronic spatial extent (au): = 3423.4727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7468 Y= -1.4202 Z= -0.0612 Tot= 2.2522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1789 YY= -65.0859 ZZ= -61.0688 XY= -5.1266 XZ= -3.0447 YZ= -0.2925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9323 YY= -2.9747 ZZ= 1.0424 XY= -5.1266 XZ= -3.0447 YZ= -0.2925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.4760 YYY= -3.9303 ZZZ= -1.7595 XYY= -7.9629 XXY= -14.2870 XXZ= -19.6678 XZZ= 10.7116 YZZ= 2.1243 YYZ= -0.5071 XYZ= -4.4365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3611.5398 YYYY= -222.2072 ZZZZ= -166.7547 XXXY= -68.4580 XXXZ= -113.9482 YYYX= -11.2861 YYYZ= 4.2329 ZZZX= -17.3128 ZZZY= 2.5162 XXYY= -784.1311 XXZZ= -682.8434 YYZZ= -67.8039 XXYZ= -15.1614 YYXZ= -1.3115 ZZXY= 4.6423 N-N= 4.895520929498D+02 E-N=-2.058077190989D+03 KE= 4.593355272242D+02 B after Tr= -0.005333 0.074967 0.038672 Rot= 0.996524 0.034189 -0.001621 0.075946 Ang= 9.56 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 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 O,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 O,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 H,5,B14,4,A13,3,D12,0 H,4,B15,3,A14,2,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,3,D17,0 H,2,B20,1,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.53220867 B2=1.53411424 B3=1.53365724 B4=1.5432498 B5=1.4970528 B6=1.34041035 B7=1.47540176 B8=1.35787535 B9=0.97590198 B10=1.21910966 B11=1.08649601 B12=1.09043258 B13=1.10072372 B14=1.09710309 B15=1.09841161 B16=1.09909366 B17=1.1001115 B18=1.10001338 B19=1.09916836 B20=1.09919543 B21=1.09601064 B22=1.09706251 B23=1.09706 A1=113.11938742 A2=113.30408934 A3=112.80115518 A4=112.53112867 A5=125.4676518 A6=121.02297399 A7=111.44707492 A8=106.47968461 A9=126.45380667 A10=121.91600429 A11=116.89856681 A12=108.39122151 A13=109.98833196 A14=109.67291773 A15=109.52870391 A16=109.29822205 A17=109.2546907 A18=109.47228434 A19=109.4754288 A20=111.36801205 A21=111.16069158 A22=111.16514169 D1=179.96537169 D2=-179.83265612 D3=-177.75324446 D4=-119.82647053 D5=179.48267858 D6=179.92162915 D7=-179.99482137 D8=-0.06629973 D9=-0.67541101 D10=59.325227 D11=-57.58422558 D12=58.9735907 D13=-58.06314935 D14=58.27939718 D15=-57.90936925 D16=57.81261339 D17=122.03750748 D18=-122.04002276 D19=179.9853378 D20=-59.90524614 D21=59.8723181 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H14O2\BESSELMAN\16-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=C onnectivity\\C8H14O2 E-2-octenoic acid in ether C1\\0,1\C,-0.033039491 4,0.2293150676,0.0940278204\C,0.048510302,0.2202179761,1.6240377162\C, 1.4442558343,-0.1375176367,2.1507502884\C,1.5308745393,-0.1470402997,3 .6819299192\C,2.9403911004,-0.5041381081,4.1990025943\C,3.0049990684,- 0.5642866166,5.6934506732\C,3.7887917269,0.197523307,6.46934668\C,3.76 5438886,0.0632166593,7.9384371159\O,4.6332370285,0.9242097977,8.529573 8765\H,4.5593621504,0.775059483,9.4911774159\O,3.0747333031,-0.7059437 207,8.5846154737\H,4.4678612282,0.9354145538,6.0511903782\H,2.34763265 43,-1.2805962958,6.1872249769\H,3.2192790127,-1.4892871692,3.794904122 1\H,3.6738138412,0.2167702015,3.8168802549\H,1.24353455,0.8376855922,4 .0746877382\H,0.8040333229,-0.8653496098,4.0865784748\H,1.7366049856,- 1.1251272862,1.7642215606\H,2.1777190507,0.5771142877,1.7490509432\H,- 0.2428491918,1.2063629771,2.0123658791\H,-0.6838204134,-0.4942678358,2 .0258241501\H,-1.0408683064,0.4876369244,-0.2506317608\H,0.6638738067, 0.9597108665,-0.3353670858\H,0.2201225591,-0.7537342029,-0.3219814887\ \Version=ES64L-G16RevC.01\State=1-A\HF=-463.7428104\RMSD=9.829e-09\RMS F=6.052e-06\Dipole=0.1177821,0.2868063,-0.8300525\Quadrupole=1.0291547 ,-0.0645027,-0.964652,0.4986544,2.4447359,4.031678\PG=C01 [X(C8H14O2)] \\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 52 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 30.9 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 13:08:16 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/556863/Gau-24524.chk" ------------------------------------- C8H14O2 E-2-octenoic acid in ether C1 ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0330394914,0.2293150676,0.0940278204 C,0,0.048510302,0.2202179761,1.6240377162 C,0,1.4442558343,-0.1375176367,2.1507502884 C,0,1.5308745393,-0.1470402997,3.6819299192 C,0,2.9403911004,-0.5041381081,4.1990025943 C,0,3.0049990684,-0.5642866166,5.6934506732 C,0,3.7887917269,0.197523307,6.46934668 C,0,3.765438886,0.0632166593,7.9384371159 O,0,4.6332370285,0.9242097977,8.5295738765 H,0,4.5593621504,0.775059483,9.4911774159 O,0,3.0747333031,-0.7059437207,8.5846154737 H,0,4.4678612282,0.9354145538,6.0511903782 H,0,2.3476326543,-1.2805962958,6.1872249769 H,0,3.2192790127,-1.4892871692,3.7949041221 H,0,3.6738138412,0.2167702015,3.8168802549 H,0,1.24353455,0.8376855922,4.0746877382 H,0,0.8040333229,-0.8653496098,4.0865784748 H,0,1.7366049856,-1.1251272862,1.7642215606 H,0,2.1777190507,0.5771142877,1.7490509432 H,0,-0.2428491918,1.2063629771,2.0123658791 H,0,-0.6838204134,-0.4942678358,2.0258241501 H,0,-1.0408683064,0.4876369244,-0.2506317608 H,0,0.6638738067,0.9597108665,-0.3353670858 H,0,0.2201225591,-0.7537342029,-0.3219814887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0992 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0992 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5337 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.1001 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.1 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5432 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0984 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4971 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1007 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.3404 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.4754 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.0865 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.3579 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.2191 calculate D2E/DX2 analytically ! ! R23 R(9,10) 0.9759 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 111.368 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 111.1607 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 111.1651 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 107.7065 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 107.707 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 107.5518 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1194 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.4723 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.4754 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.2127 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.2129 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.1068 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.3041 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.2982 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 109.2547 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 109.2811 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 109.3272 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.1243 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.8012 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 109.6729 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 109.5287 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 109.0605 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 109.2336 calculate D2E/DX2 analytically ! ! A24 A(16,4,17) 106.3357 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.5311 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 108.3912 calculate D2E/DX2 analytically ! ! A27 A(4,5,15) 109.9883 calculate D2E/DX2 analytically ! ! A28 A(6,5,14) 108.638 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 110.1968 calculate D2E/DX2 analytically ! ! A30 A(14,5,15) 106.9094 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 125.4677 calculate D2E/DX2 analytically ! ! A32 A(5,6,13) 116.8986 calculate D2E/DX2 analytically ! ! A33 A(7,6,13) 117.6286 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 121.023 calculate D2E/DX2 analytically ! ! A35 A(6,7,12) 121.916 calculate D2E/DX2 analytically ! ! A36 A(8,7,12) 117.0608 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 111.4471 calculate D2E/DX2 analytically ! ! A38 A(7,8,11) 126.4538 calculate D2E/DX2 analytically ! ! A39 A(9,8,11) 122.0991 calculate D2E/DX2 analytically ! ! A40 A(8,9,10) 106.4797 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 179.9853 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,20) -57.9772 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,21) 57.9453 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) -59.9052 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,20) 62.1323 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,21) 178.0547 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) 59.8723 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,20) -178.0902 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,21) -62.1677 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.9654 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,18) -57.9094 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,19) 57.8126 calculate D2E/DX2 analytically ! ! D13 D(20,2,3,4) 57.7827 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,18) 179.9079 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,19) -64.3701 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,4) -57.8478 calculate D2E/DX2 analytically ! ! D17 D(21,2,3,18) 64.2775 calculate D2E/DX2 analytically ! ! D18 D(21,2,3,19) 179.9995 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -179.8327 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,16) -58.0631 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) 58.2794 calculate D2E/DX2 analytically ! ! D22 D(18,3,4,5) 58.0326 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,16) 179.8021 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,17) -63.8554 calculate D2E/DX2 analytically ! ! D25 D(19,3,4,5) -57.7203 calculate D2E/DX2 analytically ! ! D26 D(19,3,4,16) 64.0492 calculate D2E/DX2 analytically ! ! D27 D(19,3,4,17) -179.6082 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -177.7532 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) -57.5842 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 58.9736 calculate D2E/DX2 analytically ! ! D31 D(16,4,5,6) 60.132 calculate D2E/DX2 analytically ! ! D32 D(16,4,5,14) -179.699 calculate D2E/DX2 analytically ! ! D33 D(16,4,5,15) -63.1412 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -55.699 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,14) 64.47 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,15) -178.9721 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) -119.8265 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,13) 59.3252 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,7) 120.1471 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,13) -60.7012 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,7) 3.3302 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,13) -177.5181 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 179.4827 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,12) -0.6754 calculate D2E/DX2 analytically ! ! D45 D(13,6,7,8) 0.3366 calculate D2E/DX2 analytically ! ! D46 D(13,6,7,12) -179.8215 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 179.9216 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,11) -0.0663 calculate D2E/DX2 analytically ! ! D49 D(12,7,8,9) 0.0723 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,11) -179.9156 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,10) -179.9948 calculate D2E/DX2 analytically ! ! D52 D(11,8,9,10) -0.0063 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.033039 0.229315 0.094028 2 6 0 0.048510 0.220218 1.624038 3 6 0 1.444256 -0.137518 2.150750 4 6 0 1.530875 -0.147040 3.681930 5 6 0 2.940391 -0.504138 4.199003 6 6 0 3.004999 -0.564287 5.693451 7 6 0 3.788792 0.197523 6.469347 8 6 0 3.765439 0.063217 7.938437 9 8 0 4.633237 0.924210 8.529574 10 1 0 4.559362 0.775059 9.491177 11 8 0 3.074733 -0.705944 8.584615 12 1 0 4.467861 0.935415 6.051190 13 1 0 2.347633 -1.280596 6.187225 14 1 0 3.219279 -1.489287 3.794904 15 1 0 3.673814 0.216770 3.816880 16 1 0 1.243535 0.837686 4.074688 17 1 0 0.804033 -0.865350 4.086578 18 1 0 1.736605 -1.125127 1.764222 19 1 0 2.177719 0.577114 1.749051 20 1 0 -0.242849 1.206363 2.012366 21 1 0 -0.683820 -0.494268 2.025824 22 1 0 -1.040868 0.487637 -0.250632 23 1 0 0.663874 0.959711 -0.335367 24 1 0 0.220123 -0.753734 -0.321981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.558725 1.534114 0.000000 4 C 3.931986 2.562655 1.533657 0.000000 5 C 5.121529 3.939303 2.562844 1.543250 0.000000 6 C 6.419737 5.090815 3.894711 2.528508 1.497053 7 C 7.433175 6.121049 4.925381 3.603693 2.523207 8 C 8.717269 7.328837 6.239031 4.812000 3.871171 9 O 9.665167 8.318759 7.210150 5.854219 4.864129 10 H 10.473510 9.085567 8.026117 6.615842 5.680187 11 O 9.089722 7.646270 6.661545 5.170319 4.392308 12 H 7.499631 6.296177 5.050426 3.925684 2.799299 13 H 6.713753 5.325513 4.291369 2.868544 2.215238 14 H 5.218013 4.205811 2.771503 2.159884 1.100724 15 H 5.253622 4.236909 2.805786 2.177788 1.097103 16 H 4.224383 2.795538 2.166298 1.098412 2.166857 17 H 4.223676 2.795242 2.164961 1.099094 2.169594 18 H 2.784906 2.163162 1.100111 2.162541 2.786196 19 H 2.783437 2.162529 1.100013 2.163060 2.784428 20 H 2.163022 1.099168 2.161363 2.786618 4.223768 21 H 2.163082 1.099195 2.161385 2.787136 4.225839 22 H 1.096011 2.184638 3.511879 4.741489 6.052544 23 H 1.097063 2.182840 2.827311 4.256203 5.280710 24 H 1.097060 2.182894 2.827124 4.256460 5.282183 6 7 8 9 10 6 C 0.000000 7 C 1.340410 0.000000 8 C 2.451937 1.475402 0.000000 9 O 3.593101 2.342157 1.357875 0.000000 10 H 4.316552 3.171559 1.883623 0.975902 0.000000 11 O 2.895473 2.408422 1.219110 2.255962 2.284589 12 H 2.125335 1.086496 2.194499 2.483920 3.444938 13 H 1.090433 2.083595 2.623500 3.946106 4.475888 14 H 2.122739 3.212836 4.458411 5.499213 6.274601 15 H 2.139832 2.655027 4.125434 4.861116 5.770055 16 H 2.772846 3.552820 4.678500 5.598534 6.351141 17 H 2.741702 3.964349 4.946612 6.132335 6.782560 18 H 4.166798 5.300856 6.606759 7.639388 8.443016 19 H 4.188732 5.002083 6.410417 7.219802 8.102588 20 H 5.218630 6.093978 7.245100 8.144313 8.898308 21 H 5.202286 6.342533 7.420626 8.519503 9.210519 22 H 7.266891 8.280573 9.504818 10.463177 11.240464 23 H 6.644553 7.526631 8.881399 9.713099 10.572129 24 H 6.631504 7.730616 9.026139 10.032004 10.838095 11 12 13 14 15 11 O 0.000000 12 H 3.324621 0.000000 13 H 2.570288 3.069948 0.000000 14 H 4.855497 3.539628 2.554705 0.000000 15 H 4.893015 2.477721 3.101515 1.765706 0.000000 16 H 5.106420 3.783173 3.188881 3.065395 2.521559 17 H 5.041213 4.530572 2.639667 2.511530 3.078857 18 H 6.963051 5.484861 4.467716 2.540592 3.125200 19 H 7.012547 4.886874 4.814286 3.088750 2.577608 20 H 7.606427 6.210983 5.506815 4.736064 4.424456 21 H 7.562359 6.692338 5.208193 4.399306 4.764707 22 H 9.819593 8.382098 7.486961 6.198665 6.232676 23 H 9.388969 7.433642 7.099171 5.439377 5.181974 24 H 9.352997 7.843075 6.868308 5.146331 5.477229 16 17 18 19 20 16 H 0.000000 17 H 1.758872 0.000000 18 H 3.071483 2.516052 0.000000 19 H 2.519759 3.071115 1.758533 0.000000 20 H 2.568741 3.112927 3.068495 2.514844 0.000000 21 H 3.112337 2.568680 2.514931 3.068040 1.756924 22 H 4.904021 4.903634 3.791438 3.790256 2.504907 23 H 4.449661 4.785822 3.147312 2.604401 2.528801 24 H 4.786511 4.448462 2.605743 3.145237 3.083099 21 22 23 24 21 H 0.000000 22 H 2.504770 0.000000 23 H 3.083108 1.770926 0.000000 24 H 2.529155 1.770929 1.770025 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -5.250672 -0.107002 -0.262040 2 6 0 -3.847241 0.439322 -0.544130 3 6 0 -2.751216 -0.271524 0.260193 4 6 0 -1.344464 0.271504 -0.019584 5 6 0 -0.250860 -0.454235 0.792176 6 6 0 1.112950 0.115831 0.555079 7 6 0 2.161863 -0.556631 0.060838 8 6 0 3.463147 0.107880 -0.143850 9 8 0 4.385220 -0.751162 -0.649473 10 1 0 5.210370 -0.240908 -0.755075 11 8 0 3.726433 1.274071 0.094700 12 1 0 2.096905 -1.608400 -0.203806 13 1 0 1.255315 1.170176 0.794102 14 1 0 -0.491171 -0.358160 1.862042 15 1 0 -0.259284 -1.526071 0.558229 16 1 0 -1.118084 0.177752 -1.090317 17 1 0 -1.312947 1.345860 0.210138 18 1 0 -2.969794 -0.177836 1.334293 19 1 0 -2.777141 -1.348121 0.035927 20 1 0 -3.626618 0.346277 -1.616902 21 1 0 -3.820729 1.514998 -0.319521 22 1 0 -6.010220 0.420394 -0.850411 23 1 0 -5.317688 -1.173567 -0.510019 24 1 0 -5.513173 0.003466 0.797408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2646771 0.3208798 0.3160721 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 489.5520929498 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/556863/Gau-24524.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. Inv3: Mode=1 IEnd= 10434675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1864 336. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1863 553. Error on total polarization charges = 0.00714 SCF Done: E(RB3LYP) = -463.742810448 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 178 NOA= 39 NOB= 39 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=138963626. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.23D-15 1.33D-09 XBig12= 9.71D+01 7.05D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.23D-15 1.33D-09 XBig12= 1.36D+01 9.80D-01. 72 vectors produced by pass 2 Test12= 7.23D-15 1.33D-09 XBig12= 8.52D-02 6.14D-02. 72 vectors produced by pass 3 Test12= 7.23D-15 1.33D-09 XBig12= 4.09D-04 5.44D-03. 72 vectors produced by pass 4 Test12= 7.23D-15 1.33D-09 XBig12= 5.75D-07 8.30D-05. 36 vectors produced by pass 5 Test12= 7.23D-15 1.33D-09 XBig12= 3.87D-10 2.31D-06. 3 vectors produced by pass 6 Test12= 7.23D-15 1.33D-09 XBig12= 2.61D-13 5.06D-08. 2 vectors produced by pass 7 Test12= 7.23D-15 1.33D-09 XBig12= 2.06D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 75 vectors. Isotropic polarizability for W= 0.000000 108.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19300 -19.13465 -10.31969 -10.21117 -10.19702 Alpha occ. eigenvalues -- -10.19369 -10.18564 -10.17929 -10.17875 -10.17161 Alpha occ. eigenvalues -- -1.09977 -1.00848 -0.82133 -0.79055 -0.74908 Alpha occ. eigenvalues -- -0.69463 -0.64250 -0.59979 -0.57678 -0.55004 Alpha occ. eigenvalues -- -0.50674 -0.48307 -0.47293 -0.44290 -0.44145 Alpha occ. eigenvalues -- -0.43444 -0.41386 -0.40645 -0.40207 -0.37925 Alpha occ. eigenvalues -- -0.37005 -0.35626 -0.33885 -0.32870 -0.32299 Alpha occ. eigenvalues -- -0.32216 -0.31690 -0.27642 -0.26826 Alpha virt. eigenvalues -- -0.04218 0.08861 0.08919 0.09167 0.11180 Alpha virt. eigenvalues -- 0.11289 0.12815 0.14218 0.14839 0.16892 Alpha virt. eigenvalues -- 0.17098 0.18321 0.19061 0.19421 0.19759 Alpha virt. eigenvalues -- 0.20290 0.22189 0.23421 0.25018 0.26305 Alpha virt. eigenvalues -- 0.28102 0.30250 0.31753 0.35771 0.40560 Alpha virt. eigenvalues -- 0.49059 0.50715 0.52432 0.52873 0.53827 Alpha virt. eigenvalues -- 0.55408 0.56287 0.57994 0.58898 0.61591 Alpha virt. eigenvalues -- 0.62701 0.64234 0.65676 0.66934 0.67893 Alpha virt. eigenvalues -- 0.69881 0.70688 0.74763 0.75704 0.77959 Alpha virt. eigenvalues -- 0.80598 0.80948 0.82123 0.84479 0.85231 Alpha virt. eigenvalues -- 0.85737 0.87635 0.89754 0.90549 0.90843 Alpha virt. eigenvalues -- 0.91891 0.92693 0.93436 0.94000 0.94678 Alpha virt. eigenvalues -- 0.95376 0.96488 0.97564 0.98419 1.00504 Alpha virt. eigenvalues -- 1.02817 1.03184 1.04624 1.14231 1.21373 Alpha virt. eigenvalues -- 1.24141 1.26589 1.32461 1.33513 1.36062 Alpha virt. eigenvalues -- 1.38012 1.41602 1.43225 1.47750 1.48397 Alpha virt. eigenvalues -- 1.55583 1.57019 1.58104 1.65689 1.70199 Alpha virt. eigenvalues -- 1.72354 1.77360 1.78681 1.79697 1.81094 Alpha virt. eigenvalues -- 1.83577 1.85555 1.89388 1.89867 1.91259 Alpha virt. eigenvalues -- 1.93260 1.93569 1.96644 1.98965 1.99627 Alpha virt. eigenvalues -- 2.00660 2.03972 2.05372 2.09556 2.11462 Alpha virt. eigenvalues -- 2.19181 2.22494 2.24125 2.25940 2.28171 Alpha virt. eigenvalues -- 2.34535 2.35052 2.38792 2.41566 2.43435 Alpha virt. eigenvalues -- 2.44623 2.47785 2.55611 2.57122 2.60035 Alpha virt. eigenvalues -- 2.65819 2.67373 2.71135 2.77333 2.80055 Alpha virt. eigenvalues -- 2.88141 2.91597 3.06814 3.15594 3.82403 Alpha virt. eigenvalues -- 4.07418 4.12346 4.19982 4.25897 4.32137 Alpha virt. eigenvalues -- 4.35434 4.43117 4.50368 4.56446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067734 0.371695 -0.042110 0.003558 -0.000115 0.000001 2 C 0.371695 4.950531 0.386610 -0.035171 0.003258 -0.000107 3 C -0.042110 0.386610 4.981994 0.372373 -0.034049 0.003202 4 C 0.003558 -0.035171 0.372373 5.018080 0.355738 -0.037060 5 C -0.000115 0.003258 -0.034049 0.355738 5.064937 0.354028 6 C 0.000001 -0.000107 0.003202 -0.037060 0.354028 4.902904 7 C 0.000000 0.000000 -0.000009 -0.001765 -0.022509 0.602776 8 C 0.000000 -0.000000 0.000002 -0.000121 0.004920 -0.020092 9 O -0.000000 0.000000 -0.000000 0.000000 -0.000049 0.004090 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000384 11 O -0.000000 0.000000 0.000000 0.000002 0.000454 0.002691 12 H -0.000000 0.000000 -0.000005 0.000126 -0.006834 -0.047001 13 H 0.000000 0.000001 -0.000008 -0.001734 -0.046991 0.361748 14 H 0.000000 0.000027 -0.004054 -0.039367 0.363909 -0.030853 15 H 0.000001 0.000005 -0.002856 -0.034637 0.371370 -0.040418 16 H 0.000033 -0.003272 -0.037257 0.372824 -0.040296 -0.000010 17 H 0.000032 -0.003300 -0.037717 0.375263 -0.041876 -0.001990 18 H -0.002822 -0.039621 0.373909 -0.040064 -0.003414 0.000028 19 H -0.002796 -0.039939 0.373581 -0.039197 -0.003559 0.000127 20 H -0.038187 0.377505 -0.040164 -0.003582 0.000024 0.000000 21 H -0.038139 0.377400 -0.040153 -0.003591 0.000022 0.000003 22 H 0.372176 -0.027239 0.004093 -0.000131 0.000001 -0.000000 23 H 0.377665 -0.034582 -0.004567 0.000034 0.000001 0.000000 24 H 0.377675 -0.034573 -0.004567 0.000033 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000009 0.000002 -0.000000 0.000000 0.000000 -0.000005 4 C -0.001765 -0.000121 0.000000 -0.000000 0.000002 0.000126 5 C -0.022509 0.004920 -0.000049 0.000002 0.000454 -0.006834 6 C 0.602776 -0.020092 0.004090 -0.000384 0.002691 -0.047001 7 C 5.134174 0.348077 -0.081961 0.010216 -0.098484 0.351417 8 C 0.348077 4.285896 0.272616 -0.006935 0.587916 -0.028404 9 O -0.081961 0.272616 8.262962 0.219344 -0.090448 0.001857 10 H 0.010216 -0.006935 0.219344 0.345620 0.010893 -0.000398 11 O -0.098484 0.587916 -0.090448 0.010893 8.083550 0.002845 12 H 0.351417 -0.028404 0.001857 -0.000398 0.002845 0.560406 13 H -0.051260 -0.008033 0.000355 -0.000028 0.012082 0.005550 14 H -0.000557 -0.000173 0.000001 -0.000000 0.000003 0.000106 15 H -0.004639 0.000119 -0.000001 0.000000 -0.000002 0.005359 16 H 0.001030 -0.000041 0.000000 -0.000000 -0.000002 0.000055 17 H 0.000314 0.000005 -0.000000 0.000000 -0.000001 0.000016 18 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H 0.000006 -0.000000 0.000000 0.000000 -0.000000 -0.000001 20 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.000033 0.000032 -0.002822 2 C 0.000001 0.000027 0.000005 -0.003272 -0.003300 -0.039621 3 C -0.000008 -0.004054 -0.002856 -0.037257 -0.037717 0.373909 4 C -0.001734 -0.039367 -0.034637 0.372824 0.375263 -0.040064 5 C -0.046991 0.363909 0.371370 -0.040296 -0.041876 -0.003414 6 C 0.361748 -0.030853 -0.040418 -0.000010 -0.001990 0.000028 7 C -0.051260 -0.000557 -0.004639 0.001030 0.000314 -0.000005 8 C -0.008033 -0.000173 0.000119 -0.000041 0.000005 -0.000000 9 O 0.000355 0.000001 -0.000001 0.000000 -0.000000 0.000000 10 H -0.000028 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 O 0.012082 0.000003 -0.000002 -0.000002 -0.000001 -0.000000 12 H 0.005550 0.000106 0.005359 0.000055 0.000016 0.000000 13 H 0.557992 -0.001668 0.004649 -0.000144 0.003556 0.000005 14 H -0.001668 0.580822 -0.034201 0.005735 -0.004696 0.005141 15 H 0.004649 -0.034201 0.578398 -0.004770 0.005236 -0.000372 16 H -0.000144 0.005735 -0.004770 0.596071 -0.038132 0.005635 17 H 0.003556 -0.004696 0.005236 -0.038132 0.596934 -0.005178 18 H 0.000005 0.005141 -0.000372 0.005635 -0.005178 0.609840 19 H 0.000004 -0.000420 0.004525 -0.005101 0.005664 -0.040091 20 H 0.000000 0.000005 0.000005 0.004830 -0.000439 0.005852 21 H -0.000001 0.000004 0.000005 -0.000431 0.004898 -0.005407 22 H 0.000000 0.000000 0.000000 0.000002 0.000002 -0.000032 23 H -0.000000 0.000000 -0.000001 0.000003 0.000006 -0.000387 24 H 0.000000 -0.000001 0.000000 0.000006 0.000003 0.004786 19 20 21 22 23 24 1 C -0.002796 -0.038187 -0.038139 0.372176 0.377665 0.377675 2 C -0.039939 0.377505 0.377400 -0.027239 -0.034582 -0.034573 3 C 0.373581 -0.040164 -0.040153 0.004093 -0.004567 -0.004567 4 C -0.039197 -0.003582 -0.003591 -0.000131 0.000034 0.000033 5 C -0.003559 0.000024 0.000022 0.000001 0.000001 0.000001 6 C 0.000127 0.000000 0.000003 -0.000000 0.000000 0.000000 7 C 0.000006 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 O -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 12 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000004 0.000000 -0.000001 0.000000 -0.000000 0.000000 14 H -0.000420 0.000005 0.000004 0.000000 0.000000 -0.000001 15 H 0.004525 0.000005 0.000005 0.000000 -0.000001 0.000000 16 H -0.005101 0.004830 -0.000431 0.000002 0.000003 0.000006 17 H 0.005664 -0.000439 0.004898 0.000002 0.000006 0.000003 18 H -0.040091 0.005852 -0.005407 -0.000032 -0.000387 0.004786 19 H 0.609789 -0.005408 0.005857 -0.000036 0.004800 -0.000387 20 H -0.005408 0.607354 -0.039685 -0.002699 -0.004466 0.005193 21 H 0.005857 -0.039685 0.607501 -0.002711 0.005194 -0.004460 22 H -0.000036 -0.002699 -0.002711 0.574361 -0.031018 -0.031024 23 H 0.004800 -0.004466 0.005194 -0.031018 0.576609 -0.032673 24 H -0.000387 0.005193 -0.004460 -0.031024 -0.032673 0.576577 Mulliken charges: 1 1 C -0.446401 2 C -0.249227 3 C -0.248248 4 C -0.261612 5 C -0.318970 6 C -0.053682 7 C -0.186822 8 C 0.564249 9 O -0.588767 10 H 0.421669 11 O -0.511499 12 H 0.154906 13 H 0.163927 14 H 0.160236 15 H 0.152225 16 H 0.143232 17 H 0.141401 18 H 0.132196 19 H 0.132581 20 H 0.133861 21 H 0.133692 22 H 0.144255 23 H 0.143384 24 H 0.143413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015349 2 C 0.018327 3 C 0.016529 4 C 0.023022 5 C -0.006508 6 C 0.110244 7 C -0.031917 8 C 0.564249 9 O -0.167098 11 O -0.511499 APT charges: 1 1 C 0.105707 2 C 0.153132 3 C 0.143233 4 C 0.156604 5 C 0.029661 6 C 0.267342 7 C -0.422790 8 C 1.516066 9 O -0.867455 10 H 0.331098 11 O -0.888632 12 H 0.036174 13 H 0.033245 14 H -0.043216 15 H -0.045787 16 H -0.052911 17 H -0.054802 18 H -0.067722 19 H -0.064441 20 H -0.066544 21 H -0.067569 22 H -0.054312 23 H -0.037890 24 H -0.038190 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024686 2 C 0.019020 3 C 0.011070 4 C 0.048891 5 C -0.059342 6 C 0.300587 7 C -0.386616 8 C 1.516066 9 O -0.536358 11 O -0.888632 Electronic spatial extent (au): = 3423.4727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7468 Y= -1.4203 Z= -0.0612 Tot= 2.2522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1789 YY= -65.0859 ZZ= -61.0688 XY= -5.1266 XZ= -3.0447 YZ= -0.2925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9323 YY= -2.9747 ZZ= 1.0424 XY= -5.1266 XZ= -3.0447 YZ= -0.2925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.4761 YYY= -3.9303 ZZZ= -1.7595 XYY= -7.9629 XXY= -14.2872 XXZ= -19.6678 XZZ= 10.7116 YZZ= 2.1243 YYZ= -0.5071 XYZ= -4.4365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3611.5396 YYYY= -222.2072 ZZZZ= -166.7547 XXXY= -68.4587 XXXZ= -113.9482 YYYX= -11.2861 YYYZ= 4.2329 ZZZX= -17.3128 ZZZY= 2.5162 XXYY= -784.1312 XXZZ= -682.8434 YYZZ= -67.8039 XXYZ= -15.1613 YYXZ= -1.3115 ZZXY= 4.6423 N-N= 4.895520929498D+02 E-N=-2.058077187765D+03 KE= 4.593355255364D+02 Exact polarizability: 149.144 -2.663 97.308 -12.415 6.044 79.949 Approx polarizability: 152.075 -5.501 129.300 -17.359 12.115 100.717 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -7.9368 -3.2388 -0.0009 0.0002 0.0008 4.1747 Low frequencies --- 35.1497 49.1634 61.6386 Diagonal vibrational polarizability: 26.1327899 10.2342945 26.1159798 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 -- 35.1219 49.1612 61.6334 Red. masses -- 4.5450 2.0337 4.8892 Frc consts -- 0.0033 0.0029 0.0109 IR Inten -- 0.3712 0.3597 0.9331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.19 -0.01 0.14 0.08 -0.05 -0.16 0.15 2 6 -0.08 0.05 0.09 0.04 -0.07 -0.10 -0.11 -0.10 -0.03 3 6 -0.03 -0.04 -0.06 -0.00 0.01 0.03 -0.01 0.07 -0.02 4 6 -0.04 -0.05 -0.12 0.02 -0.11 -0.07 -0.05 0.11 -0.12 5 6 -0.00 -0.09 -0.21 0.00 -0.06 0.01 -0.01 0.15 -0.13 6 6 -0.01 -0.04 -0.17 -0.00 -0.04 0.02 0.00 0.12 -0.10 7 6 0.06 -0.03 -0.04 0.01 -0.01 0.01 -0.02 0.07 -0.07 8 6 0.05 0.02 0.04 -0.01 0.02 0.01 0.06 -0.04 0.05 9 8 0.16 0.01 0.26 -0.01 0.07 -0.06 -0.03 -0.07 -0.06 10 1 0.14 0.04 0.31 -0.02 0.10 -0.05 0.04 -0.15 0.05 11 8 -0.04 0.06 -0.06 -0.03 0.01 0.08 0.19 -0.11 0.25 12 1 0.13 -0.05 0.02 0.03 -0.01 -0.02 -0.09 0.09 -0.13 13 1 -0.08 -0.02 -0.22 -0.02 -0.05 0.04 0.05 0.10 -0.04 14 1 0.02 -0.17 -0.19 -0.04 0.01 -0.00 -0.01 0.16 -0.13 15 1 0.01 -0.07 -0.27 0.02 -0.07 0.07 -0.02 0.15 -0.11 16 1 -0.10 -0.01 -0.14 0.01 -0.28 -0.06 -0.09 0.07 -0.12 17 1 -0.01 -0.06 -0.08 0.08 -0.08 -0.22 -0.06 0.12 -0.16 18 1 0.06 -0.11 -0.03 0.00 0.22 0.01 0.04 0.16 -0.01 19 1 -0.07 -0.02 -0.13 -0.07 -0.03 0.22 0.05 0.04 0.09 20 1 -0.19 0.10 0.06 -0.01 -0.34 -0.09 -0.18 -0.22 -0.03 21 1 -0.01 0.04 0.14 0.15 -0.02 -0.36 -0.16 -0.07 -0.16 22 1 -0.11 0.15 0.30 0.03 0.07 -0.03 -0.13 -0.30 0.14 23 1 -0.14 0.10 0.14 -0.13 0.09 0.36 0.01 -0.20 0.31 24 1 0.04 0.04 0.23 0.04 0.44 0.06 0.03 -0.04 0.16 4 5 6 A A A Frequencies -- 104.6342 130.9925 154.3272 Red. masses -- 2.3496 2.0747 3.4788 Frc consts -- 0.0152 0.0210 0.0488 IR Inten -- 0.3565 0.2728 0.4149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.07 -0.00 -0.07 -0.08 0.07 -0.09 0.12 2 6 0.01 -0.04 -0.04 -0.03 0.09 0.09 -0.01 0.03 -0.08 3 6 -0.03 0.13 0.16 -0.03 0.11 0.12 0.06 0.11 -0.12 4 6 -0.02 0.09 0.12 0.00 -0.08 -0.10 0.05 0.17 -0.01 5 6 0.00 -0.07 -0.06 -0.00 0.00 -0.02 -0.03 0.01 -0.04 6 6 0.01 -0.07 -0.04 0.00 -0.03 -0.07 0.01 -0.10 0.02 7 6 -0.00 -0.02 -0.13 0.04 -0.06 0.06 0.05 -0.16 0.18 8 6 0.00 -0.00 -0.03 0.01 -0.01 0.02 -0.03 -0.05 0.05 9 8 0.07 0.01 0.06 0.03 0.04 -0.05 0.01 0.06 -0.07 10 1 0.07 0.03 0.14 -0.00 0.09 -0.07 -0.08 0.18 -0.19 11 8 -0.04 0.00 -0.01 -0.03 -0.01 0.04 -0.16 -0.01 -0.02 12 1 -0.00 0.00 -0.23 0.09 -0.09 0.17 0.10 -0.20 0.31 13 1 0.03 -0.09 0.07 -0.02 0.01 -0.20 0.02 -0.06 -0.14 14 1 0.08 -0.23 -0.02 -0.00 0.15 -0.03 -0.05 -0.04 -0.04 15 1 -0.04 -0.03 -0.23 -0.01 -0.03 0.12 -0.13 0.03 -0.12 16 1 -0.11 0.20 0.10 -0.08 -0.35 -0.10 0.10 0.32 -0.02 17 1 0.05 0.07 0.24 0.12 -0.03 -0.35 0.06 0.14 0.15 18 1 -0.08 0.31 0.13 0.07 0.31 0.12 0.04 0.04 -0.12 19 1 -0.01 0.09 0.34 -0.15 0.08 0.29 0.14 0.12 -0.17 20 1 0.10 -0.21 -0.00 0.06 0.19 0.10 -0.11 -0.02 -0.09 21 1 -0.05 0.00 -0.22 -0.13 0.07 0.18 -0.08 0.04 -0.13 22 1 0.04 -0.21 -0.26 -0.01 -0.04 -0.05 -0.06 -0.24 0.14 23 1 0.08 -0.10 0.15 0.11 -0.04 -0.25 0.16 -0.13 0.24 24 1 -0.12 0.16 -0.12 -0.08 -0.26 -0.08 0.17 -0.01 0.13 7 8 9 A A A Frequencies -- 159.6686 206.0431 249.3225 Red. masses -- 2.6670 3.2001 1.1226 Frc consts -- 0.0401 0.0800 0.0411 IR Inten -- 0.4305 1.2456 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 -0.07 -0.01 0.05 -0.02 0.01 -0.01 -0.01 2 6 -0.03 -0.05 -0.00 0.03 -0.05 0.01 -0.00 0.05 0.06 3 6 -0.07 -0.08 0.05 0.02 -0.09 -0.00 0.01 -0.03 -0.03 4 6 -0.09 0.02 0.11 -0.02 0.03 0.06 0.01 -0.02 -0.02 5 6 0.01 -0.01 -0.06 0.02 0.17 0.12 0.00 0.00 0.00 6 6 -0.00 0.04 -0.12 0.03 0.01 -0.17 -0.00 0.01 -0.01 7 6 0.10 -0.02 0.18 -0.02 -0.11 -0.14 -0.01 0.00 -0.00 8 6 0.07 0.00 0.04 -0.03 -0.06 -0.03 -0.01 0.00 -0.00 9 8 0.02 0.01 -0.09 0.10 0.06 0.01 -0.01 -0.00 0.00 10 1 -0.00 0.03 -0.20 0.07 0.14 0.16 -0.00 -0.01 0.01 11 8 0.09 0.01 -0.00 -0.14 -0.06 0.10 -0.00 -0.00 0.00 12 1 0.19 -0.09 0.44 -0.01 -0.14 -0.02 -0.01 0.00 0.00 13 1 -0.11 0.11 -0.39 0.15 0.03 -0.34 -0.01 0.01 -0.01 14 1 0.12 -0.11 -0.02 0.17 0.48 0.12 -0.01 0.03 -0.00 15 1 0.03 -0.00 -0.13 -0.09 0.11 0.41 0.01 -0.00 0.03 16 1 -0.13 0.19 0.08 0.03 0.02 0.07 0.01 -0.04 -0.02 17 1 -0.14 -0.01 0.27 -0.14 0.04 0.03 -0.00 -0.02 -0.04 18 1 -0.13 -0.13 0.04 -0.03 -0.20 -0.00 0.05 -0.14 -0.01 19 1 -0.03 -0.06 -0.01 0.08 -0.07 -0.11 -0.01 -0.00 -0.14 20 1 0.01 -0.10 0.01 0.04 -0.04 0.01 0.01 0.16 0.06 21 1 0.03 -0.05 -0.04 0.09 -0.05 0.03 -0.02 0.03 0.17 22 1 0.00 0.09 -0.18 0.04 0.13 -0.01 0.07 -0.39 -0.43 23 1 -0.17 0.06 0.02 -0.10 0.06 -0.05 0.23 -0.13 0.45 24 1 -0.18 0.19 -0.10 -0.01 0.04 -0.02 -0.26 0.43 -0.12 10 11 12 A A A Frequencies -- 272.3124 331.1046 436.9332 Red. masses -- 3.8940 2.7777 3.3061 Frc consts -- 0.1701 0.1794 0.3719 IR Inten -- 0.6009 1.4255 2.6221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.02 -0.01 0.10 -0.05 0.06 0.13 -0.01 0.03 2 6 -0.20 0.03 -0.05 -0.01 0.12 -0.12 0.04 0.09 -0.07 3 6 -0.11 0.04 -0.09 -0.09 0.06 -0.07 -0.14 -0.05 0.02 4 6 -0.02 0.00 0.00 -0.01 -0.09 0.12 -0.14 -0.09 0.03 5 6 -0.02 0.03 0.14 -0.02 -0.10 0.14 0.02 0.05 -0.07 6 6 0.10 -0.11 0.17 -0.08 -0.03 -0.14 0.02 0.17 0.09 7 6 0.08 -0.04 -0.02 -0.00 0.03 -0.05 -0.05 0.04 0.05 8 6 0.11 -0.01 -0.03 0.01 0.05 -0.03 0.03 -0.12 -0.01 9 8 0.18 0.05 -0.03 -0.02 -0.00 0.01 0.16 0.03 -0.04 10 1 0.12 0.14 -0.03 0.04 -0.07 0.10 0.04 0.23 -0.06 11 8 0.08 -0.00 -0.06 0.10 0.02 0.02 -0.08 -0.09 -0.02 12 1 0.06 0.01 -0.23 0.13 -0.03 0.14 -0.29 0.08 -0.02 13 1 0.21 -0.17 0.37 -0.21 0.03 -0.35 0.08 0.13 0.23 14 1 -0.05 0.17 0.11 0.12 0.05 0.15 -0.03 -0.18 -0.05 15 1 -0.10 0.01 0.26 -0.05 -0.13 0.27 0.21 0.08 -0.23 16 1 0.06 -0.07 0.03 0.07 -0.07 0.13 -0.21 -0.09 0.01 17 1 -0.02 0.02 -0.07 0.06 -0.09 0.13 -0.21 -0.08 -0.01 18 1 -0.13 0.00 -0.09 -0.21 0.04 -0.10 -0.23 -0.01 0.00 19 1 -0.11 0.05 -0.12 -0.18 0.07 -0.11 -0.26 -0.04 0.01 20 1 -0.25 0.06 -0.06 -0.06 0.11 -0.13 0.08 0.07 -0.06 21 1 -0.25 0.03 -0.03 -0.06 0.12 -0.12 0.07 0.08 -0.04 22 1 -0.21 -0.07 -0.04 -0.11 -0.21 0.18 -0.03 -0.15 0.12 23 1 -0.17 -0.03 0.04 0.26 -0.07 0.11 0.28 -0.03 0.07 24 1 -0.21 0.03 -0.02 0.27 -0.08 0.11 0.27 -0.03 0.06 13 14 15 A A A Frequencies -- 440.5744 512.0102 608.9705 Red. masses -- 3.5127 3.2381 1.2419 Frc consts -- 0.4017 0.5001 0.2713 IR Inten -- 10.4381 23.4847 93.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 -0.01 -0.05 0.00 -0.01 0.01 0.00 -0.00 2 6 -0.12 0.03 -0.04 0.00 -0.05 0.05 0.00 0.00 -0.00 3 6 0.02 0.07 -0.06 0.11 0.05 -0.02 -0.02 -0.01 0.01 4 6 0.16 -0.08 0.07 0.09 0.03 -0.02 -0.02 0.01 -0.02 5 6 0.24 -0.07 0.02 -0.10 -0.10 0.07 -0.00 0.01 -0.01 6 6 0.10 0.17 -0.02 -0.18 0.08 0.01 0.03 -0.01 0.05 7 6 0.01 0.05 -0.00 -0.14 0.08 0.04 0.03 -0.01 0.04 8 6 -0.03 -0.03 -0.02 -0.02 -0.07 -0.08 -0.01 0.03 -0.08 9 8 -0.04 -0.05 0.00 0.17 0.08 -0.03 -0.02 -0.00 -0.05 10 1 -0.00 -0.11 0.04 0.08 0.29 0.32 0.28 -0.30 0.87 11 8 -0.15 -0.03 0.05 0.06 -0.11 -0.02 -0.02 0.01 0.01 12 1 -0.10 0.02 0.14 -0.20 0.01 0.31 0.08 -0.05 0.15 13 1 0.07 0.20 -0.13 -0.39 0.15 -0.19 0.03 0.01 -0.04 14 1 0.26 -0.28 0.05 -0.18 -0.17 0.05 -0.06 -0.04 -0.02 15 1 0.46 -0.03 -0.14 -0.05 -0.08 -0.03 0.00 0.02 -0.06 16 1 0.22 -0.05 0.08 0.19 0.04 0.00 -0.05 0.01 -0.02 17 1 0.24 -0.09 0.10 0.18 0.02 0.03 -0.05 0.01 -0.02 18 1 -0.00 0.08 -0.06 0.19 0.05 -0.01 -0.02 -0.00 0.01 19 1 -0.03 0.06 -0.03 0.17 0.04 0.01 -0.02 -0.01 0.01 20 1 -0.18 0.03 -0.05 -0.03 -0.04 0.04 0.01 0.00 -0.00 21 1 -0.18 0.03 -0.06 -0.03 -0.05 0.03 0.01 0.00 0.00 22 1 -0.14 -0.01 -0.01 0.06 0.09 -0.07 -0.00 -0.01 0.01 23 1 -0.15 -0.02 -0.01 -0.14 0.01 -0.04 0.02 0.00 0.00 24 1 -0.16 -0.02 -0.01 -0.14 0.02 -0.03 0.02 -0.00 0.00 16 17 18 A A A Frequencies -- 654.0488 736.0203 739.7243 Red. masses -- 4.1051 2.5137 1.0963 Frc consts -- 1.0346 0.8023 0.3534 IR Inten -- 41.7404 62.2712 5.4533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.01 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.03 3 6 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.04 -0.03 4 6 0.02 -0.03 0.02 0.03 -0.04 0.02 0.00 -0.02 -0.03 5 6 0.11 0.05 -0.04 0.00 -0.02 -0.02 0.01 -0.00 -0.01 6 6 0.06 0.01 -0.01 -0.06 0.02 -0.09 0.01 -0.00 0.02 7 6 -0.10 -0.18 0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 8 6 -0.18 -0.04 0.05 0.08 -0.08 0.28 -0.01 0.01 -0.04 9 8 -0.13 0.22 0.08 -0.02 0.02 -0.10 0.00 -0.00 0.01 10 1 -0.26 0.52 0.44 0.14 -0.11 0.47 -0.02 0.02 -0.05 11 8 0.21 -0.09 -0.10 -0.04 0.02 -0.09 0.01 -0.01 0.01 12 1 -0.12 -0.16 -0.06 -0.16 0.15 -0.41 0.01 -0.01 0.05 13 1 0.30 -0.03 -0.01 -0.04 -0.08 0.32 -0.00 0.01 -0.03 14 1 0.14 -0.09 -0.02 0.13 0.29 -0.02 -0.06 0.12 -0.03 15 1 0.21 0.07 -0.14 -0.03 -0.09 0.28 0.03 -0.03 0.12 16 1 -0.00 -0.05 0.02 0.05 0.16 0.00 0.07 0.33 -0.04 17 1 -0.01 -0.02 -0.02 0.05 -0.08 0.21 -0.13 -0.08 0.30 18 1 -0.05 -0.00 -0.00 0.05 0.09 -0.02 0.03 0.44 -0.07 19 1 -0.05 -0.01 0.01 -0.02 -0.01 0.07 -0.09 -0.13 0.42 20 1 -0.02 0.02 -0.02 -0.02 0.03 -0.01 -0.01 0.36 -0.06 21 1 -0.01 0.02 -0.01 -0.01 -0.00 0.02 -0.03 -0.10 0.35 22 1 -0.04 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.03 0.03 23 1 0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.11 -0.02 0.10 24 1 0.01 -0.01 0.01 -0.02 0.00 -0.00 0.11 0.11 0.01 19 20 21 A A A Frequencies -- 767.9731 843.9743 879.9193 Red. masses -- 1.1903 1.4391 1.9116 Frc consts -- 0.4136 0.6039 0.8720 IR Inten -- 6.6006 14.1215 14.4488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.00 -0.02 -0.03 0.01 -0.01 -0.03 2 6 -0.01 0.04 0.04 0.00 -0.02 -0.04 -0.00 -0.01 -0.01 3 6 -0.01 -0.00 0.01 -0.00 0.04 0.06 -0.03 0.02 0.05 4 6 0.00 -0.04 -0.05 0.01 0.00 0.02 -0.01 0.02 -0.05 5 6 0.03 -0.02 -0.04 0.04 -0.04 -0.07 0.03 -0.04 -0.01 6 6 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.06 -0.02 0.11 7 6 0.00 0.01 0.01 0.03 0.03 0.08 -0.03 0.06 -0.17 8 6 -0.03 0.01 -0.05 -0.04 0.01 -0.09 0.03 -0.04 0.13 9 8 -0.00 0.00 0.02 0.00 0.00 0.02 -0.02 0.02 -0.02 10 1 -0.03 0.05 -0.03 -0.04 0.07 0.02 -0.03 0.04 0.01 11 8 0.01 -0.02 0.01 -0.00 -0.03 0.02 -0.01 -0.01 -0.03 12 1 -0.01 0.01 0.03 -0.07 0.11 -0.19 0.20 -0.16 0.62 13 1 -0.03 0.01 0.01 -0.10 -0.04 0.19 -0.08 0.09 -0.28 14 1 -0.08 0.31 -0.09 0.09 0.36 -0.10 -0.18 0.10 -0.07 15 1 0.06 -0.09 0.29 -0.03 -0.12 0.30 0.07 -0.07 0.13 16 1 -0.04 0.38 -0.09 -0.22 -0.03 -0.03 -0.18 0.12 -0.09 17 1 -0.04 -0.12 0.36 0.23 0.00 0.00 0.07 -0.00 0.06 18 1 0.14 -0.04 0.04 -0.11 -0.27 0.06 -0.03 -0.20 0.07 19 1 -0.16 0.01 -0.05 0.14 0.10 -0.24 0.02 0.06 -0.17 20 1 -0.07 -0.36 0.06 0.20 0.16 -0.01 0.18 0.04 0.02 21 1 0.11 0.12 -0.34 -0.21 -0.05 0.12 -0.15 -0.01 0.03 22 1 0.00 -0.07 -0.07 -0.04 0.08 0.11 -0.04 0.04 0.09 23 1 0.22 0.03 -0.14 -0.26 -0.05 0.15 -0.14 -0.03 0.10 24 1 -0.18 -0.17 -0.01 0.25 0.18 0.02 0.20 0.12 0.01 22 23 24 A A A Frequencies -- 905.1752 940.0233 987.5099 Red. masses -- 1.9480 2.2175 1.6235 Frc consts -- 0.9404 1.1545 0.9328 IR Inten -- 1.4099 16.3782 2.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.04 0.01 0.04 0.03 -0.01 -0.02 -0.05 2 6 -0.01 -0.11 0.09 -0.01 -0.01 -0.00 0.00 0.02 0.03 3 6 -0.08 0.12 -0.11 -0.02 -0.05 -0.03 0.01 0.01 0.01 4 6 -0.07 -0.02 -0.01 -0.03 0.09 0.01 -0.02 -0.01 -0.07 5 6 0.01 -0.03 0.03 0.05 -0.05 0.00 -0.06 -0.01 0.10 6 6 0.03 0.02 -0.01 0.02 -0.05 -0.00 0.04 0.02 -0.04 7 6 0.02 -0.00 -0.00 0.14 0.18 -0.01 0.12 0.06 0.02 8 6 -0.00 -0.01 -0.00 -0.03 -0.07 -0.01 0.00 -0.04 -0.01 9 8 -0.01 0.01 0.01 -0.06 0.04 0.03 -0.04 0.03 0.02 10 1 -0.02 0.02 0.01 -0.17 0.24 0.11 -0.08 0.10 0.06 11 8 -0.00 -0.01 -0.00 -0.04 -0.11 -0.02 -0.02 -0.06 -0.01 12 1 0.01 0.01 -0.03 0.29 0.15 0.10 0.15 0.14 -0.33 13 1 0.07 0.02 -0.00 -0.25 -0.04 0.10 0.05 0.04 -0.15 14 1 0.03 -0.03 0.03 0.23 0.09 0.03 -0.11 -0.27 0.11 15 1 0.09 -0.04 0.06 -0.20 -0.06 0.06 -0.02 0.04 -0.15 16 1 -0.04 0.03 -0.01 -0.04 -0.17 0.02 0.20 0.15 -0.03 17 1 -0.00 -0.02 0.03 -0.02 0.14 -0.24 -0.23 -0.04 0.09 18 1 -0.13 0.07 -0.11 -0.17 0.15 -0.07 0.34 -0.06 0.09 19 1 -0.14 0.13 -0.15 0.13 -0.09 0.18 -0.22 0.03 -0.09 20 1 -0.17 -0.08 0.06 -0.23 0.03 -0.05 0.30 -0.11 0.10 21 1 -0.23 -0.09 0.04 0.25 -0.04 0.09 -0.17 0.06 -0.13 22 1 0.62 0.37 -0.22 0.00 -0.09 -0.09 -0.11 0.03 0.13 23 1 -0.25 0.04 -0.11 0.26 0.05 -0.11 -0.17 -0.05 0.13 24 1 -0.19 0.12 -0.06 -0.17 -0.15 -0.00 0.25 0.13 0.01 25 26 27 A A A Frequencies -- 1012.1377 1027.3556 1042.3399 Red. masses -- 2.5007 1.4862 2.1765 Frc consts -- 1.5093 0.9242 1.3932 IR Inten -- 7.1778 18.8751 8.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.05 0.07 0.01 -0.04 0.07 0.01 -0.00 2 6 -0.11 -0.06 0.03 -0.08 -0.00 0.03 -0.09 -0.00 -0.01 3 6 -0.12 -0.06 0.04 -0.06 -0.05 0.02 -0.05 -0.06 0.05 4 6 0.02 0.16 -0.13 0.08 0.02 -0.02 0.19 -0.05 0.08 5 6 0.11 -0.10 0.10 0.05 0.04 -0.00 -0.07 0.11 -0.11 6 6 -0.01 0.01 0.01 -0.07 -0.04 -0.05 0.01 -0.05 0.08 7 6 -0.05 -0.06 0.04 -0.03 0.02 -0.00 0.03 0.04 0.00 8 6 -0.00 0.02 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 9 8 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.05 -0.05 -0.02 -0.00 0.02 -0.00 -0.02 0.03 0.02 11 8 0.01 0.04 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 12 1 -0.29 0.08 -0.44 0.11 -0.09 0.41 0.03 0.12 -0.31 13 1 -0.16 0.11 -0.38 -0.01 -0.19 0.56 -0.17 0.12 -0.53 14 1 0.05 -0.09 0.08 0.26 0.01 0.04 -0.22 0.09 -0.13 15 1 0.20 -0.10 0.11 -0.09 0.07 -0.12 -0.21 0.12 -0.12 16 1 0.00 0.12 -0.13 0.30 0.04 0.02 0.23 -0.05 0.09 17 1 0.11 0.15 -0.12 -0.09 0.03 -0.03 0.21 -0.05 0.07 18 1 -0.06 -0.06 0.05 0.13 -0.03 0.06 -0.17 -0.07 0.03 19 1 0.07 -0.07 0.06 -0.26 -0.04 0.02 -0.18 -0.06 0.04 20 1 -0.04 -0.05 0.04 0.03 -0.11 0.06 -0.19 -0.01 -0.03 21 1 0.05 -0.08 0.09 -0.21 0.02 -0.08 -0.20 0.00 -0.03 22 1 -0.11 -0.10 0.04 0.03 0.06 0.04 0.16 0.09 -0.05 23 1 0.32 0.05 0.01 -0.01 0.00 0.05 0.01 0.03 -0.04 24 1 0.24 -0.01 0.00 0.21 0.10 -0.01 0.02 0.05 -0.02 28 29 30 A A A Frequencies -- 1061.4253 1072.2603 1135.5408 Red. masses -- 1.9461 2.1869 1.8815 Frc consts -- 1.2918 1.4814 1.4294 IR Inten -- 52.4446 9.3311 88.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.03 0.08 0.03 -0.03 0.01 -0.05 0.07 2 6 0.12 0.06 0.01 -0.16 0.04 -0.04 0.02 0.08 -0.11 3 6 -0.03 -0.00 -0.03 0.20 -0.01 0.03 0.00 -0.07 0.11 4 6 -0.02 0.03 -0.01 -0.13 -0.05 0.04 0.04 0.04 -0.08 5 6 0.14 0.05 -0.02 0.05 0.01 -0.01 0.02 0.00 0.09 6 6 -0.06 -0.11 0.07 -0.02 -0.05 0.04 -0.05 -0.00 -0.06 7 6 -0.04 0.02 0.02 -0.01 0.01 0.00 0.01 0.02 0.01 8 6 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.07 0.02 0.03 9 8 0.04 -0.03 -0.02 0.01 -0.01 -0.01 0.03 -0.05 -0.02 10 1 -0.01 0.05 0.02 -0.01 0.03 0.01 -0.10 0.19 0.08 11 8 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 12 1 -0.07 0.07 -0.17 -0.01 0.03 -0.07 0.33 0.03 -0.09 13 1 -0.41 0.02 -0.31 -0.16 0.02 -0.16 0.18 -0.07 0.11 14 1 0.38 0.03 0.03 0.20 -0.00 0.03 -0.31 -0.13 0.02 15 1 0.01 0.06 -0.05 0.05 0.01 0.02 0.25 0.04 -0.07 16 1 0.08 -0.01 0.01 -0.22 -0.07 0.02 -0.20 0.15 -0.14 17 1 -0.32 0.06 -0.13 -0.36 -0.03 -0.03 0.05 0.01 0.05 18 1 0.01 0.08 -0.04 0.40 -0.00 0.07 -0.20 -0.14 0.07 19 1 -0.33 0.01 -0.04 0.28 -0.02 0.08 0.03 -0.05 0.00 20 1 0.21 -0.04 0.03 -0.35 0.03 -0.08 -0.20 0.16 -0.16 21 1 0.04 0.08 -0.09 -0.40 0.07 -0.14 -0.11 0.07 -0.04 22 1 0.08 0.09 -0.00 0.11 0.08 -0.03 0.28 0.13 -0.12 23 1 -0.31 -0.06 0.03 0.05 0.04 -0.03 -0.19 0.00 -0.11 24 1 -0.15 0.03 0.00 0.10 0.08 -0.03 -0.31 0.00 -0.02 31 32 33 A A A Frequencies -- 1140.8657 1187.1170 1238.5659 Red. masses -- 1.9928 2.3529 1.5417 Frc consts -- 1.5282 1.9537 1.3934 IR Inten -- 206.6873 182.1983 13.2445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 -0.01 0.04 0.01 0.01 -0.06 -0.07 2 6 -0.01 -0.09 0.06 0.01 -0.06 -0.02 -0.01 0.09 0.10 3 6 -0.01 0.09 -0.06 -0.01 0.07 0.03 0.01 -0.07 -0.08 4 6 -0.03 -0.07 0.02 0.00 -0.07 -0.05 -0.01 0.05 0.05 5 6 0.01 0.07 -0.02 0.07 0.13 0.04 0.01 0.00 -0.01 6 6 -0.05 -0.04 0.02 -0.13 -0.12 -0.01 -0.05 -0.01 0.00 7 6 0.00 0.04 0.01 -0.01 0.03 0.01 -0.02 0.01 0.01 8 6 -0.13 0.03 0.05 0.12 -0.04 -0.05 0.02 -0.01 -0.01 9 8 0.07 -0.10 -0.05 -0.05 0.11 0.04 -0.00 0.03 0.01 10 1 -0.18 0.37 0.16 0.23 -0.42 -0.18 0.09 -0.16 -0.07 11 8 0.01 0.02 0.00 -0.02 -0.07 -0.01 -0.01 -0.03 -0.01 12 1 0.53 0.05 -0.13 0.05 0.03 -0.01 0.25 0.01 -0.07 13 1 0.15 -0.04 -0.08 -0.17 -0.13 0.05 0.13 -0.03 -0.01 14 1 0.00 -0.03 -0.01 -0.07 -0.15 0.03 -0.23 0.05 -0.07 15 1 0.31 0.08 -0.04 0.49 0.18 -0.17 0.37 -0.02 0.10 16 1 -0.01 0.02 0.02 -0.13 0.17 -0.09 -0.18 -0.12 0.03 17 1 0.14 -0.09 0.12 0.04 -0.11 0.17 0.25 0.07 -0.08 18 1 0.00 0.02 -0.05 -0.13 -0.11 0.01 -0.10 0.21 -0.12 19 1 0.13 0.09 -0.07 0.12 0.10 -0.13 0.10 -0.13 0.21 20 1 0.09 -0.04 0.07 -0.01 0.10 -0.04 -0.11 -0.24 0.10 21 1 0.14 -0.11 0.12 0.05 -0.09 0.14 0.14 0.15 -0.21 22 1 -0.21 -0.13 0.06 -0.05 -0.07 -0.03 -0.01 0.12 0.13 23 1 0.23 0.02 0.05 0.15 0.04 -0.04 -0.24 -0.09 0.14 24 1 0.17 -0.06 0.02 -0.04 -0.09 0.02 0.22 0.19 -0.04 34 35 36 A A A Frequencies -- 1266.4135 1290.0118 1314.3242 Red. masses -- 1.2881 1.3106 1.2656 Frc consts -- 1.2171 1.2850 1.2881 IR Inten -- 2.0104 7.7107 1.6804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.01 0.05 0.03 0.00 -0.02 -0.05 2 6 -0.02 0.03 -0.06 0.02 -0.05 -0.02 0.02 0.00 0.03 3 6 -0.06 -0.02 0.02 0.03 -0.00 -0.01 0.02 0.03 0.04 4 6 -0.06 0.02 -0.02 0.02 0.05 0.05 0.03 -0.03 -0.06 5 6 -0.07 -0.01 -0.05 0.03 -0.06 -0.03 -0.03 -0.02 0.01 6 6 -0.01 0.01 0.04 -0.03 0.05 0.01 0.01 0.05 0.03 7 6 -0.02 0.01 0.00 -0.04 -0.02 0.01 -0.04 -0.00 0.01 8 6 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.05 0.02 0.02 9 8 0.00 0.02 0.01 0.02 0.03 0.00 0.02 0.02 0.00 10 1 0.09 -0.14 -0.06 0.18 -0.29 -0.13 0.17 -0.26 -0.12 11 8 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 12 1 0.21 0.00 -0.04 0.48 -0.01 -0.14 0.32 0.00 -0.09 13 1 0.22 0.02 -0.11 0.13 0.03 -0.01 0.10 0.06 -0.05 14 1 0.45 0.00 0.08 -0.21 0.13 -0.10 0.45 -0.05 0.12 15 1 0.24 -0.05 0.13 0.03 -0.08 0.11 -0.33 0.00 -0.06 16 1 0.41 -0.03 0.08 0.01 -0.12 0.06 -0.08 0.13 -0.10 17 1 0.31 -0.00 0.04 -0.28 0.10 -0.17 -0.12 -0.06 0.08 18 1 0.35 -0.06 0.11 0.07 0.02 -0.00 -0.30 -0.06 -0.02 19 1 0.22 -0.04 0.05 -0.37 0.02 -0.06 0.01 0.05 -0.07 20 1 0.17 0.06 -0.02 0.16 0.07 -0.00 -0.41 -0.02 -0.06 21 1 0.07 0.01 0.03 -0.32 -0.05 0.02 0.20 0.01 0.01 22 1 0.12 0.04 -0.06 -0.04 -0.09 -0.05 -0.06 0.02 0.07 23 1 -0.04 0.01 -0.08 0.15 0.05 -0.06 -0.08 -0.04 0.09 24 1 -0.14 -0.00 0.00 -0.08 -0.12 0.03 0.12 0.06 -0.02 37 38 39 A A A Frequencies -- 1325.9783 1344.8868 1345.7137 Red. masses -- 1.2756 1.1571 1.0649 Frc consts -- 1.3214 1.2331 1.1362 IR Inten -- 16.4192 3.1991 0.7022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.01 2 6 0.04 -0.02 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 3 6 0.04 -0.03 -0.01 -0.01 0.05 0.05 -0.01 0.01 -0.01 4 6 0.01 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.02 0.04 5 6 -0.04 -0.01 -0.01 0.02 -0.03 -0.03 0.02 0.01 0.02 6 6 -0.02 -0.07 -0.00 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 7 6 -0.03 0.09 0.03 -0.01 0.03 0.01 -0.00 -0.00 0.00 8 6 0.04 -0.01 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.06 0.10 0.05 -0.05 0.07 0.03 0.02 -0.03 -0.01 11 8 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 12 1 -0.29 0.09 0.12 -0.10 0.03 0.04 0.02 0.00 -0.01 13 1 0.66 -0.11 -0.24 0.26 -0.05 -0.07 -0.03 0.00 0.01 14 1 0.27 -0.05 0.07 -0.25 0.10 -0.11 -0.05 -0.01 0.01 15 1 0.07 -0.03 0.05 0.18 -0.07 0.10 -0.12 0.04 -0.06 16 1 -0.22 0.00 -0.05 0.45 -0.07 0.12 -0.34 -0.03 -0.03 17 1 0.11 0.02 -0.00 -0.42 0.05 -0.11 0.29 0.02 0.01 18 1 -0.09 0.05 -0.04 0.02 -0.12 0.08 0.57 -0.04 0.12 19 1 -0.32 -0.01 -0.03 -0.00 0.09 -0.11 -0.43 0.03 -0.09 20 1 -0.07 0.01 -0.02 -0.35 0.04 -0.08 -0.23 0.08 -0.09 21 1 -0.26 -0.00 -0.04 0.37 -0.03 0.09 0.38 -0.07 0.14 22 1 -0.07 -0.06 0.00 -0.00 0.03 0.03 0.03 0.01 -0.02 23 1 0.05 0.01 0.02 -0.08 -0.04 0.04 -0.06 -0.02 -0.01 24 1 0.00 -0.06 0.01 0.08 0.06 -0.02 0.05 0.04 -0.01 40 41 42 A A A Frequencies -- 1353.0528 1393.4772 1410.2520 Red. masses -- 1.3643 1.5719 1.9918 Frc consts -- 1.4716 1.7983 2.3340 IR Inten -- 0.5159 27.6133 121.2766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.00 0.01 -0.01 2 6 0.07 -0.02 0.01 0.10 -0.01 0.02 0.05 0.00 0.01 3 6 0.04 -0.02 0.03 -0.01 -0.02 0.01 -0.03 -0.00 -0.00 4 6 -0.02 0.04 -0.01 -0.12 -0.00 -0.02 -0.05 -0.01 -0.02 5 6 -0.09 0.01 -0.02 0.07 0.01 0.02 0.10 -0.02 0.01 6 6 0.01 0.03 0.02 0.02 -0.03 -0.03 -0.07 0.05 0.03 7 6 0.04 -0.07 -0.03 0.02 0.04 0.01 -0.09 -0.04 0.02 8 6 0.04 -0.01 -0.02 -0.10 0.03 0.04 0.19 -0.06 -0.07 9 8 -0.02 -0.01 0.00 0.03 0.01 -0.01 -0.06 -0.01 0.01 10 1 -0.11 0.16 0.07 0.16 -0.23 -0.11 -0.25 0.37 0.17 11 8 -0.00 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.04 0.02 12 1 0.07 -0.08 -0.02 -0.21 0.05 0.06 0.46 -0.05 -0.16 13 1 -0.42 0.07 0.14 0.00 -0.04 -0.01 0.14 0.05 -0.05 14 1 0.19 -0.06 0.06 -0.29 0.05 -0.07 -0.05 0.12 -0.04 15 1 0.48 -0.03 0.15 -0.21 0.05 -0.13 -0.46 0.03 -0.17 16 1 0.13 -0.03 0.03 0.39 -0.05 0.10 0.11 0.01 0.02 17 1 0.13 0.04 -0.02 0.43 -0.05 0.11 0.20 -0.04 0.06 18 1 -0.08 -0.01 0.00 0.04 0.01 0.02 0.09 -0.00 0.02 19 1 -0.35 0.02 -0.08 0.03 -0.01 0.00 0.13 -0.02 0.03 20 1 -0.40 0.04 -0.09 -0.34 0.02 -0.07 -0.16 0.01 -0.03 21 1 -0.19 -0.01 -0.02 -0.35 0.02 -0.07 -0.19 0.02 -0.04 22 1 -0.12 -0.06 0.04 -0.12 -0.07 0.04 -0.06 -0.04 0.02 23 1 -0.01 -0.01 0.07 -0.03 -0.00 0.08 -0.03 -0.00 0.05 24 1 0.04 -0.05 -0.01 -0.01 -0.09 -0.01 -0.02 -0.05 -0.01 43 44 45 A A A Frequencies -- 1421.0984 1436.3453 1501.0345 Red. masses -- 1.6085 1.2457 1.0923 Frc consts -- 1.9139 1.5143 1.4500 IR Inten -- 0.4405 0.8177 5.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.13 -0.05 0.02 -0.00 0.00 -0.00 2 6 -0.12 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 3 6 0.16 -0.01 0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 4 6 -0.10 0.01 -0.03 -0.02 0.00 -0.01 0.01 0.03 -0.02 5 6 0.03 -0.00 0.01 0.01 -0.00 0.00 -0.03 -0.05 0.04 6 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 8 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.00 -0.02 0.01 -0.00 -0.00 -0.04 -0.00 -0.00 13 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 14 1 -0.05 0.04 -0.02 -0.01 0.01 -0.00 0.10 0.60 -0.00 15 1 -0.10 0.02 -0.07 -0.02 0.00 -0.01 0.20 0.09 -0.57 16 1 0.30 -0.03 0.06 0.06 -0.00 0.01 -0.05 -0.34 0.01 17 1 0.33 -0.03 0.09 0.07 -0.00 0.02 -0.09 -0.05 0.32 18 1 -0.46 0.04 -0.10 -0.05 -0.02 -0.00 0.02 0.05 -0.00 19 1 -0.47 0.03 -0.10 -0.05 -0.01 0.01 0.02 0.01 -0.05 20 1 0.34 -0.02 0.08 -0.05 0.02 -0.02 0.01 0.05 -0.00 21 1 0.34 -0.03 0.07 -0.05 0.01 -0.02 0.02 0.01 -0.05 22 1 0.02 -0.01 0.01 0.37 0.34 -0.25 0.01 0.01 -0.01 23 1 -0.05 0.02 -0.07 0.55 -0.04 -0.14 -0.00 -0.01 0.03 24 1 -0.06 0.06 -0.02 0.51 0.22 0.14 0.00 -0.03 0.00 46 47 48 A A A Frequencies -- 1507.3322 1515.5284 1523.1898 Red. masses -- 1.0680 1.0729 1.0411 Frc consts -- 1.4296 1.4519 1.4232 IR Inten -- 0.5478 1.7569 6.4583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 -0.04 2 6 0.01 0.03 -0.03 0.02 0.02 -0.02 0.00 -0.01 -0.01 3 6 -0.01 -0.04 0.03 0.01 0.03 -0.02 -0.00 0.00 0.00 4 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.00 0.00 0.00 5 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 14 1 -0.01 -0.08 -0.00 0.03 0.23 -0.00 -0.00 -0.00 -0.00 15 1 -0.03 -0.01 0.08 0.08 0.03 -0.22 0.00 -0.00 0.00 16 1 -0.02 -0.17 0.01 0.02 0.31 -0.01 -0.01 -0.01 0.00 17 1 -0.04 -0.03 0.17 0.06 0.05 -0.30 0.00 0.00 0.01 18 1 0.04 0.48 -0.02 -0.02 -0.29 0.01 0.03 -0.01 0.01 19 1 0.11 0.08 -0.46 -0.06 -0.04 0.28 -0.03 0.00 -0.01 20 1 -0.04 -0.44 0.02 -0.06 -0.33 0.01 0.03 0.02 -0.02 21 1 -0.10 -0.07 0.42 -0.11 -0.05 0.32 -0.03 -0.02 0.01 22 1 -0.06 -0.05 0.03 -0.15 -0.12 0.10 -0.08 0.47 0.52 23 1 0.02 0.04 -0.17 0.01 0.07 -0.34 0.43 -0.10 0.22 24 1 -0.00 0.18 -0.02 -0.04 0.35 -0.04 -0.44 0.17 -0.15 49 50 51 A A A Frequencies -- 1528.3539 1538.3496 1718.1897 Red. masses -- 1.0834 1.0931 6.1976 Frc consts -- 1.4911 1.5241 10.7800 IR Inten -- 0.0854 4.9291 218.1907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.00 -0.00 0.00 2 6 -0.01 0.02 -0.02 -0.00 -0.04 0.04 0.00 0.00 -0.00 3 6 0.00 -0.02 0.02 -0.01 -0.03 0.03 0.00 -0.00 0.00 4 6 -0.01 -0.04 0.03 -0.00 -0.03 0.02 -0.01 0.01 0.00 5 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.07 -0.00 0.02 6 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.42 -0.15 -0.17 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.41 0.14 0.16 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 0.10 -0.00 9 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.11 0.04 11 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.06 -0.01 12 1 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.38 0.19 -0.06 13 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.48 -0.15 0.10 14 1 0.03 0.20 0.00 0.01 0.11 -0.00 -0.11 0.02 0.00 15 1 0.07 0.03 -0.19 0.03 0.02 -0.10 0.21 0.01 -0.06 16 1 0.03 0.42 -0.01 0.02 0.28 -0.01 0.03 -0.02 0.01 17 1 0.08 0.07 -0.40 0.06 0.04 -0.27 0.01 0.01 0.01 18 1 0.01 0.21 -0.00 0.03 0.36 -0.01 0.00 0.01 0.00 19 1 0.04 0.03 -0.20 0.08 0.05 -0.35 -0.01 -0.00 -0.01 20 1 0.03 -0.16 0.01 -0.00 0.40 -0.01 -0.00 -0.00 -0.00 21 1 0.00 -0.02 0.16 0.05 0.06 -0.39 -0.00 0.00 0.00 22 1 0.17 0.16 -0.11 -0.12 -0.11 0.08 0.00 0.00 -0.00 23 1 -0.01 -0.09 0.42 0.02 0.06 -0.31 0.00 -0.00 -0.00 24 1 0.04 -0.42 0.04 -0.02 0.31 -0.03 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1798.3986 3014.6455 3018.5039 Red. masses -- 8.9841 1.0587 1.0635 Frc consts -- 17.1197 5.6690 5.7089 IR Inten -- 326.9283 6.7525 20.8550 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 -0.01 0.01 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.01 0.05 -0.04 0.00 0.01 -0.01 4 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.02 5 6 0.02 -0.01 -0.01 -0.00 -0.01 0.02 0.02 0.02 -0.06 6 6 -0.11 0.05 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.06 -0.11 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.19 0.64 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.01 -0.06 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.23 0.37 0.17 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.09 -0.39 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 -0.13 0.04 -0.00 -0.00 -0.00 0.00 0.01 0.00 13 1 0.13 0.07 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 14 1 0.05 0.03 0.00 0.05 -0.02 -0.23 -0.19 0.09 0.83 15 1 -0.06 -0.01 0.00 0.00 0.10 0.03 0.00 -0.33 -0.09 16 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.05 0.05 -0.03 -0.24 17 1 -0.00 0.00 0.00 0.00 0.08 0.02 0.00 0.16 0.04 18 1 -0.00 0.00 0.00 -0.13 0.08 0.64 -0.03 0.02 0.16 19 1 0.00 -0.00 -0.00 -0.01 -0.62 -0.15 -0.00 -0.15 -0.04 20 1 0.00 -0.00 -0.00 0.04 -0.02 -0.18 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 0.00 0.17 0.04 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.03 -0.03 0.03 0.01 -0.01 0.01 23 1 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.00 0.02 0.00 24 1 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.02 55 56 57 A A A Frequencies -- 3025.0146 3032.8178 3039.1551 Red. masses -- 1.0600 1.0627 1.0983 Frc consts -- 5.7149 5.7591 5.9770 IR Inten -- 14.3297 99.4875 4.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 2 6 -0.01 -0.05 0.04 -0.00 -0.02 0.01 -0.01 0.03 0.04 3 6 -0.00 -0.01 0.01 -0.00 -0.00 0.02 0.01 -0.05 -0.05 4 6 0.00 0.02 -0.01 -0.01 -0.05 0.02 -0.01 0.01 0.03 5 6 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 14 1 -0.04 0.01 0.15 0.04 -0.02 -0.19 0.01 -0.01 -0.05 15 1 -0.00 -0.04 -0.01 -0.00 0.02 0.01 -0.00 0.04 0.01 16 1 -0.05 0.03 0.23 0.09 -0.06 -0.45 0.06 -0.03 -0.31 17 1 -0.01 -0.31 -0.07 0.02 0.70 0.16 -0.00 -0.04 -0.00 18 1 0.02 -0.01 -0.10 0.06 -0.03 -0.28 -0.10 0.04 0.51 19 1 0.00 0.12 0.03 0.00 0.06 0.02 0.02 0.58 0.12 20 1 0.12 -0.07 -0.61 0.04 -0.03 -0.22 0.08 -0.03 -0.38 21 1 0.01 0.61 0.15 0.00 0.30 0.07 -0.01 -0.31 -0.06 22 1 0.03 -0.03 0.03 0.01 -0.01 0.01 -0.03 0.02 -0.03 23 1 -0.00 -0.04 -0.01 -0.00 -0.04 -0.01 0.00 -0.01 -0.00 24 1 -0.01 0.01 0.04 -0.01 0.00 0.03 -0.03 0.01 0.11 58 59 60 A A A Frequencies -- 3039.9742 3056.9378 3068.7112 Red. masses -- 1.0363 1.1017 1.1010 Frc consts -- 5.6427 6.0659 6.1088 IR Inten -- 50.5517 10.4300 32.2869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.04 0.05 -0.00 0.03 0.03 3 6 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 0.03 0.03 4 6 -0.00 0.00 0.00 0.01 -0.03 -0.05 -0.01 0.02 0.03 5 6 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.05 -0.03 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.04 -0.01 14 1 0.00 -0.00 -0.02 0.01 0.00 -0.03 -0.04 0.01 0.18 15 1 -0.00 0.00 0.00 -0.00 -0.27 -0.06 0.01 0.58 0.13 16 1 0.01 -0.00 -0.02 -0.10 0.04 0.48 0.08 -0.03 -0.34 17 1 0.00 0.00 0.00 0.01 0.33 0.07 -0.01 -0.24 -0.05 18 1 0.00 -0.00 -0.02 0.03 -0.01 -0.14 0.07 -0.03 -0.33 19 1 0.00 0.11 0.02 -0.00 -0.17 -0.03 -0.01 -0.31 -0.06 20 1 0.01 -0.00 -0.04 0.10 -0.04 -0.47 0.06 -0.02 -0.30 21 1 -0.00 -0.02 -0.00 -0.01 -0.48 -0.10 -0.01 -0.29 -0.06 22 1 0.34 -0.25 0.28 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 23 1 0.02 0.59 0.14 0.01 0.13 0.03 0.00 0.12 0.03 24 1 0.13 -0.07 -0.58 -0.03 0.01 0.13 -0.03 0.01 0.12 61 62 63 A A A Frequencies -- 3084.7914 3103.6602 3109.1690 Red. masses -- 1.1030 1.1030 1.1020 Frc consts -- 6.1839 6.2601 6.2764 IR Inten -- 93.4815 93.8981 57.1598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.01 -0.06 -0.07 -0.04 0.06 -0.06 2 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.01 -0.00 3 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 4 6 0.01 -0.04 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.01 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.07 0.02 0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 15 1 0.00 0.64 0.14 -0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.09 0.04 0.44 -0.01 0.00 0.04 -0.00 0.00 0.01 17 1 0.01 0.39 0.08 0.00 0.03 0.01 -0.00 -0.00 -0.00 18 1 -0.04 0.02 0.18 -0.01 0.01 0.07 0.00 0.00 0.01 19 1 0.01 0.19 0.04 -0.00 0.07 0.01 0.00 -0.01 -0.00 20 1 -0.01 0.01 0.08 -0.04 0.02 0.19 -0.01 0.01 0.06 21 1 -0.00 0.08 0.02 0.01 0.19 0.04 -0.00 -0.06 -0.01 22 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.59 -0.41 0.46 23 1 -0.00 -0.07 -0.02 0.04 0.66 0.14 -0.03 -0.34 -0.10 24 1 0.02 -0.01 -0.08 -0.16 0.06 0.65 -0.09 0.05 0.34 64 65 66 A A A Frequencies -- 3164.8884 3202.1922 3687.7369 Red. masses -- 1.0891 1.0910 1.0642 Frc consts -- 6.4272 6.5910 8.5271 IR Inten -- 8.8382 8.7177 91.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.08 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.01 0.00 -0.00 -0.08 -0.02 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.03 0.01 10 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.86 0.50 -0.12 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.06 -0.01 0.06 0.96 0.24 0.00 -0.00 -0.00 13 1 0.12 0.96 0.22 0.01 0.06 0.01 -0.00 0.00 0.00 14 1 -0.01 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.07 0.02 0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 142.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.801880 5624.352687 5709.904002 X 0.999996 -0.002173 0.002022 Y 0.002262 0.998990 -0.044880 Z -0.001922 0.044884 0.998990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25266 0.01540 0.01517 Rotational constants (GHZ): 5.26468 0.32088 0.31607 Zero-point vibrational energy 552106.0 (Joules/Mol) 131.95650 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.53 70.73 88.68 150.55 188.47 (Kelvin) 222.04 229.73 296.45 358.72 391.80 476.39 628.65 633.89 736.67 876.17 941.03 1058.97 1064.30 1104.94 1214.29 1266.01 1302.35 1352.48 1420.81 1456.24 1478.14 1499.69 1527.15 1542.74 1633.79 1641.45 1708.00 1782.02 1822.09 1856.04 1891.02 1907.79 1934.99 1936.18 1946.74 2004.90 2029.04 2044.64 2066.58 2159.65 2168.71 2180.51 2191.53 2198.96 2213.34 2472.09 2587.49 4337.40 4342.95 4352.32 4363.55 4372.67 4373.84 4398.25 4415.19 4438.33 4465.47 4473.40 4553.57 4607.24 5305.83 Zero-point correction= 0.210286 (Hartree/Particle) Thermal correction to Energy= 0.222135 Thermal correction to Enthalpy= 0.223080 Thermal correction to Gibbs Free Energy= 0.170879 Sum of electronic and zero-point Energies= -463.532524 Sum of electronic and thermal Energies= -463.520675 Sum of electronic and thermal Enthalpies= -463.519731 Sum of electronic and thermal Free Energies= -463.571931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.392 41.491 109.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.765 Rotational 0.889 2.981 30.777 Vibrational 137.615 35.529 38.322 Vibration 1 0.594 1.982 5.517 Vibration 2 0.595 1.978 4.851 Vibration 3 0.597 1.973 4.404 Vibration 4 0.605 1.946 3.366 Vibration 5 0.612 1.922 2.931 Vibration 6 0.620 1.898 2.618 Vibration 7 0.622 1.892 2.554 Vibration 8 0.641 1.831 2.078 Vibration 9 0.662 1.764 1.735 Vibration 10 0.675 1.724 1.581 Vibration 11 0.713 1.613 1.255 Vibration 12 0.797 1.390 0.836 Vibration 13 0.800 1.382 0.825 Vibration 14 0.867 1.223 0.629 Vibration 15 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.251746D-78 -78.599037 -180.980972 Total V=0 0.133584D+19 18.125755 41.736093 Vib (Bot) 0.318348D-92 -92.497097 -212.982438 Vib (Bot) 1 0.589310D+01 0.770344 1.773783 Vib (Bot) 2 0.420534D+01 0.623801 1.436356 Vib (Bot) 3 0.334985D+01 0.525025 1.208915 Vib (Bot) 4 0.195958D+01 0.292164 0.672732 Vib (Bot) 5 0.155592D+01 0.191988 0.442069 Vib (Bot) 6 0.131223D+01 0.118008 0.271724 Vib (Bot) 7 0.126628D+01 0.102531 0.236087 Vib (Bot) 8 0.965469D+00 -0.015262 -0.035141 Vib (Bot) 9 0.783058D+00 -0.106206 -0.244548 Vib (Bot) 10 0.708865D+00 -0.149436 -0.344090 Vib (Bot) 11 0.563927D+00 -0.248777 -0.572830 Vib (Bot) 12 0.396610D+00 -0.401636 -0.924802 Vib (Bot) 13 0.392197D+00 -0.406496 -0.935992 Vib (Bot) 14 0.317558D+00 -0.498177 -1.147095 Vib (Bot) 15 0.242935D+00 -0.614510 -1.414962 Vib (V=0) 0.168925D+05 4.227695 9.734627 Vib (V=0) 1 0.641428D+01 0.807148 1.858526 Vib (V=0) 2 0.473496D+01 0.675316 1.554974 Vib (V=0) 3 0.388696D+01 0.589610 1.357627 Vib (V=0) 4 0.252237D+01 0.401808 0.925198 Vib (V=0) 5 0.213429D+01 0.329253 0.758133 Vib (V=0) 6 0.190426D+01 0.279725 0.644091 Vib (V=0) 7 0.186142D+01 0.269846 0.621342 Vib (V=0) 8 0.158726D+01 0.200648 0.462008 Vib (V=0) 9 0.142907D+01 0.155055 0.357027 Vib (V=0) 10 0.136746D+01 0.135915 0.312956 Vib (V=0) 11 0.125367D+01 0.098182 0.226073 Vib (V=0) 12 0.113820D+01 0.056219 0.129448 Vib (V=0) 13 0.113547D+01 0.055174 0.127044 Vib (V=0) 14 0.109232D+01 0.038350 0.088304 Vib (V=0) 15 0.105589D+01 0.023620 0.054387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.665797D+08 7.823342 18.013911 Rotational 0.118773D+07 6.074718 13.987555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001609 0.000001705 0.000000861 2 6 0.000000168 0.000000792 -0.000000031 3 6 -0.000000131 0.000001105 0.000000384 4 6 0.000008029 -0.000001383 -0.000006278 5 6 -0.000018945 0.000028558 0.000005530 6 6 0.000005388 0.000001052 -0.000004067 7 6 -0.000002607 0.000001166 0.000007298 8 6 0.000017678 -0.000013724 0.000004419 9 8 -0.000003101 -0.000000386 -0.000002006 10 1 0.000000447 0.000000256 0.000000612 11 8 -0.000005664 0.000007881 -0.000001333 12 1 0.000000364 0.000006856 -0.000002147 13 1 -0.000006381 -0.000006001 -0.000000469 14 1 0.000002544 -0.000018833 -0.000002104 15 1 0.000001132 -0.000006242 0.000000804 16 1 -0.000001652 0.000002160 -0.000000947 17 1 0.000001127 -0.000004080 0.000001618 18 1 -0.000000777 -0.000001801 -0.000000277 19 1 0.000000661 -0.000001132 -0.000001767 20 1 0.000001015 0.000001451 -0.000000311 21 1 -0.000001098 0.000001583 0.000000684 22 1 0.000000011 0.000000260 -0.000000136 23 1 0.000000744 -0.000000774 -0.000000369 24 1 -0.000000562 -0.000000470 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028558 RMS 0.000006055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018632 RMS 0.000003653 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 --- 0.00197 0.00218 0.00237 0.00272 0.00300 Eigenvalues --- 0.00545 0.01868 0.02044 0.02340 0.03078 Eigenvalues --- 0.03231 0.03538 0.03905 0.03975 0.04012 Eigenvalues --- 0.04100 0.04206 0.04486 0.04728 0.04734 Eigenvalues --- 0.06773 0.07060 0.07374 0.07503 0.07883 Eigenvalues --- 0.09528 0.10636 0.11028 0.12153 0.12551 Eigenvalues --- 0.12974 0.13578 0.13907 0.15068 0.15415 Eigenvalues --- 0.16027 0.16219 0.17417 0.17753 0.20229 Eigenvalues --- 0.21049 0.22812 0.26416 0.27172 0.27973 Eigenvalues --- 0.29074 0.30598 0.31696 0.32288 0.32490 Eigenvalues --- 0.32651 0.32893 0.33165 0.33416 0.33470 Eigenvalues --- 0.33616 0.33734 0.34033 0.34559 0.35371 Eigenvalues --- 0.36299 0.36770 0.41370 0.49577 0.61706 Eigenvalues --- 0.84638 Angle between quadratic step and forces= 70.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052421 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 -0.00000 0.00000 -0.00000 -0.00000 2.89545 R2 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R3 2.07315 -0.00000 0.00000 -0.00000 -0.00000 2.07315 R4 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 R5 2.89906 -0.00000 0.00000 -0.00000 -0.00000 2.89905 R6 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R7 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 R8 2.89819 0.00000 0.00000 -0.00000 -0.00000 2.89819 R9 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 R10 2.07872 0.00000 0.00000 0.00000 0.00000 2.07873 R11 2.91632 -0.00001 0.00000 -0.00005 -0.00005 2.91627 R12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07570 R13 2.07699 0.00000 0.00000 0.00001 0.00001 2.07699 R14 2.82902 0.00000 0.00000 0.00001 0.00001 2.82903 R15 2.08007 0.00002 0.00000 0.00007 0.00007 2.08014 R16 2.07322 -0.00000 0.00000 -0.00001 -0.00001 2.07322 R17 2.53301 0.00001 0.00000 0.00001 0.00001 2.53302 R18 2.06062 0.00001 0.00000 0.00002 0.00002 2.06064 R19 2.78811 0.00000 0.00000 0.00001 0.00001 2.78811 R20 2.05318 0.00001 0.00000 0.00002 0.00002 2.05320 R21 2.56601 -0.00000 0.00000 -0.00001 -0.00001 2.56600 R22 2.30378 -0.00000 0.00000 -0.00000 -0.00000 2.30378 R23 1.84419 0.00000 0.00000 0.00000 0.00000 1.84419 A1 1.94374 -0.00000 0.00000 0.00000 0.00000 1.94374 A2 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A3 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A4 1.87983 0.00000 0.00000 0.00000 0.00000 1.87984 A5 1.87984 -0.00000 0.00000 -0.00001 -0.00001 1.87984 A6 1.87713 -0.00000 0.00000 -0.00000 -0.00000 1.87713 A7 1.97431 -0.00000 0.00000 -0.00001 -0.00001 1.97430 A8 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A9 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 A10 1.90612 0.00000 0.00000 -0.00001 -0.00001 1.90611 A11 1.90613 0.00000 0.00000 0.00001 0.00001 1.90614 A12 1.85191 -0.00000 0.00000 -0.00000 -0.00000 1.85191 A13 1.97753 -0.00000 0.00000 -0.00000 -0.00000 1.97753 A14 1.90761 0.00000 0.00000 0.00001 0.00001 1.90762 A15 1.90685 -0.00000 0.00000 -0.00001 -0.00001 1.90684 A16 1.90732 -0.00000 0.00000 -0.00001 -0.00001 1.90730 A17 1.90812 0.00000 0.00000 0.00003 0.00003 1.90814 A18 1.85222 -0.00000 0.00000 -0.00001 -0.00001 1.85221 A19 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A20 1.91415 -0.00000 0.00000 0.00000 0.00000 1.91416 A21 1.91164 0.00000 0.00000 -0.00002 -0.00002 1.91162 A22 1.90346 0.00000 0.00000 0.00004 0.00004 1.90350 A23 1.90649 -0.00000 0.00000 -0.00003 -0.00003 1.90645 A24 1.85591 0.00000 0.00000 0.00001 0.00001 1.85592 A25 1.96404 0.00002 0.00000 0.00016 0.00016 1.96420 A26 1.89178 -0.00001 0.00000 -0.00005 -0.00005 1.89173 A27 1.91966 -0.00000 0.00000 0.00006 0.00006 1.91972 A28 1.89609 -0.00001 0.00000 -0.00016 -0.00016 1.89593 A29 1.92330 -0.00001 0.00000 0.00001 0.00001 1.92331 A30 1.86592 0.00000 0.00000 -0.00004 -0.00004 1.86588 A31 2.18982 0.00000 0.00000 0.00002 0.00002 2.18985 A32 2.04026 -0.00001 0.00000 -0.00005 -0.00005 2.04021 A33 2.05301 0.00000 0.00000 0.00003 0.00003 2.05304 A34 2.11225 0.00000 0.00000 0.00002 0.00002 2.11227 A35 2.12784 -0.00000 0.00000 -0.00001 -0.00001 2.12782 A36 2.04310 -0.00000 0.00000 -0.00001 -0.00001 2.04309 A37 1.94512 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A38 2.20704 -0.00000 0.00000 -0.00000 -0.00000 2.20703 A39 2.13103 0.00000 0.00000 0.00001 0.00001 2.13104 A40 1.85842 0.00000 0.00000 0.00001 0.00001 1.85843 D1 3.14134 -0.00000 0.00000 0.00004 0.00004 3.14137 D2 -1.01189 -0.00000 0.00000 0.00002 0.00002 -1.01187 D3 1.01134 -0.00000 0.00000 0.00002 0.00002 1.01136 D4 -1.04554 0.00000 0.00000 0.00005 0.00005 -1.04550 D5 1.08441 -0.00000 0.00000 0.00003 0.00003 1.08444 D6 3.10764 0.00000 0.00000 0.00003 0.00003 3.10767 D7 1.04497 0.00000 0.00000 0.00004 0.00004 1.04501 D8 -3.10826 -0.00000 0.00000 0.00003 0.00003 -3.10823 D9 -1.08503 0.00000 0.00000 0.00003 0.00003 -1.08500 D10 3.14099 0.00000 0.00000 0.00020 0.00020 3.14119 D11 -1.01071 0.00000 0.00000 0.00019 0.00019 -1.01052 D12 1.00902 -0.00000 0.00000 0.00018 0.00018 1.00920 D13 1.00850 0.00000 0.00000 0.00021 0.00021 1.00871 D14 3.13999 0.00000 0.00000 0.00020 0.00020 3.14018 D15 -1.12347 -0.00000 0.00000 0.00019 0.00019 -1.12328 D16 -1.00963 0.00000 0.00000 0.00021 0.00021 -1.00942 D17 1.12185 0.00000 0.00000 0.00020 0.00020 1.12205 D18 3.14158 -0.00000 0.00000 0.00019 0.00019 -3.14141 D19 -3.13867 -0.00000 0.00000 0.00036 0.00036 -3.13831 D20 -1.01339 0.00000 0.00000 0.00041 0.00041 -1.01298 D21 1.01717 0.00000 0.00000 0.00042 0.00042 1.01759 D22 1.01286 -0.00000 0.00000 0.00036 0.00036 1.01322 D23 3.13814 0.00000 0.00000 0.00042 0.00042 3.13855 D24 -1.11449 0.00000 0.00000 0.00042 0.00042 -1.11407 D25 -1.00741 -0.00000 0.00000 0.00036 0.00036 -1.00705 D26 1.11787 0.00000 0.00000 0.00041 0.00041 1.11828 D27 -3.13476 0.00000 0.00000 0.00042 0.00042 -3.13434 D28 -3.10238 0.00000 0.00000 0.00030 0.00030 -3.10208 D29 -1.00503 -0.00000 0.00000 0.00017 0.00017 -1.00487 D30 1.02928 -0.00000 0.00000 0.00012 0.00012 1.02941 D31 1.04950 0.00000 0.00000 0.00027 0.00027 1.04977 D32 -3.13634 -0.00000 0.00000 0.00014 0.00014 -3.13620 D33 -1.10202 -0.00000 0.00000 0.00009 0.00009 -1.10193 D34 -0.97213 0.00000 0.00000 0.00025 0.00025 -0.97188 D35 1.12521 -0.00000 0.00000 0.00012 0.00012 1.12534 D36 -3.12365 -0.00000 0.00000 0.00008 0.00008 -3.12358 D37 -2.09137 -0.00000 0.00000 -0.00044 -0.00044 -2.09181 D38 1.03542 -0.00000 0.00000 -0.00021 -0.00021 1.03521 D39 2.09696 -0.00000 0.00000 -0.00038 -0.00038 2.09659 D40 -1.05944 0.00000 0.00000 -0.00014 -0.00014 -1.05958 D41 0.05812 0.00000 0.00000 -0.00024 -0.00024 0.05788 D42 -3.09827 0.00001 0.00000 -0.00001 -0.00001 -3.09828 D43 3.13256 0.00001 0.00000 0.00034 0.00034 3.13290 D44 -0.01179 0.00000 0.00000 0.00026 0.00026 -0.01153 D45 0.00587 0.00000 0.00000 0.00011 0.00011 0.00598 D46 -3.13848 0.00000 0.00000 0.00002 0.00002 -3.13845 D47 3.14022 0.00000 0.00000 -0.00043 -0.00043 3.13979 D48 -0.00116 -0.00001 0.00000 -0.00054 -0.00054 -0.00169 D49 0.00126 0.00000 0.00000 -0.00036 -0.00036 0.00091 D50 -3.14012 -0.00001 0.00000 -0.00046 -0.00046 -3.14058 D51 -3.14150 -0.00000 0.00000 -0.00006 -0.00006 -3.14157 D52 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.261559D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,22) 1.096 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0992 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R9 R(3,18) 1.1001 -DE/DX = 0.0 ! ! R10 R(3,19) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4971 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1008 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(6,7) 1.3404 -DE/DX = 0.0 ! ! R18 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R19 R(7,8) 1.4754 -DE/DX = 0.0 ! ! R20 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R21 R(8,9) 1.3579 -DE/DX = 0.0 ! ! R22 R(8,11) 1.2191 -DE/DX = 0.0 ! ! R23 R(9,10) 0.9759 -DE/DX = 0.0 ! ! A1 A(2,1,22) 111.3681 -DE/DX = 0.0 ! ! A2 A(2,1,23) 111.161 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.1649 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.7068 -DE/DX = 0.0 ! ! A5 A(22,1,24) 107.7067 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.5517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1188 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4725 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.4756 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.2123 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.2137 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.1067 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3039 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.2986 -DE/DX = 0.0 ! ! A15 A(2,3,19) 109.2539 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.2805 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.3286 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.124 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8011 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.673 -DE/DX = 0.0 ! ! A21 A(3,4,17) 109.5278 -DE/DX = 0.0 ! ! A22 A(5,4,16) 109.0627 -DE/DX = 0.0 ! ! A23 A(5,4,17) 109.2316 -DE/DX = 0.0 ! ! A24 A(16,4,17) 106.3362 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.5405 -DE/DX = 0.0 ! ! A26 A(4,5,14) 108.3884 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.9918 -DE/DX = 0.0 ! ! A28 A(6,5,14) 108.6289 -DE/DX = 0.0 ! ! A29 A(6,5,15) 110.1974 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.907 -DE/DX = 0.0 ! ! A31 A(5,6,7) 125.4689 -DE/DX = 0.0 ! ! A32 A(5,6,13) 116.8957 -DE/DX = 0.0 ! ! A33 A(7,6,13) 117.6304 -DE/DX = 0.0 ! ! A34 A(6,7,8) 121.0242 -DE/DX = 0.0 ! ! A35 A(6,7,12) 121.9152 -DE/DX = 0.0 ! ! A36 A(8,7,12) 117.0604 -DE/DX = 0.0 ! ! A37 A(7,8,9) 111.4469 -DE/DX = 0.0 ! ! A38 A(7,8,11) 126.4536 -DE/DX = 0.0 ! ! A39 A(9,8,11) 122.0995 -DE/DX = 0.0 ! ! A40 A(8,9,10) 106.4801 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 179.9874 -DE/DX = 0.0 ! ! D2 D(22,1,2,20) -57.9759 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) 57.9466 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -59.9026 -DE/DX = 0.0 ! ! D5 D(23,1,2,20) 62.1341 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 178.0567 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 59.8749 -DE/DX = 0.0 ! ! D8 D(24,1,2,20) -178.0884 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) -62.1659 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.977 -DE/DX = 0.0 ! ! D11 D(1,2,3,18) -57.8984 -DE/DX = 0.0 ! ! D12 D(1,2,3,19) 57.823 -DE/DX = 0.0 ! ! D13 D(20,2,3,4) 57.7947 -DE/DX = 0.0 ! ! D14 D(20,2,3,18) 179.9193 -DE/DX = 0.0 ! ! D15 D(20,2,3,19) -64.3592 -DE/DX = 0.0 ! ! D16 D(21,2,3,4) -57.8358 -DE/DX = 0.0 ! ! D17 D(21,2,3,18) 64.2888 -DE/DX = 0.0 ! ! D18 D(21,2,3,19) -179.9898 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8119 -DE/DX = 0.0 ! ! D20 D(2,3,4,16) -58.0394 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) 58.3034 -DE/DX = 0.0 ! ! D22 D(18,3,4,5) 58.0534 -DE/DX = 0.0 ! ! D23 D(18,3,4,16) 179.8259 -DE/DX = 0.0 ! ! D24 D(18,3,4,17) -63.8313 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) -57.6995 -DE/DX = 0.0 ! ! D26 D(19,3,4,16) 64.0729 -DE/DX = 0.0 ! ! D27 D(19,3,4,17) -179.5843 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -177.7362 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -57.5746 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 58.9806 -DE/DX = 0.0 ! ! D31 D(16,4,5,6) 60.1473 -DE/DX = 0.0 ! ! D32 D(16,4,5,14) -179.6911 -DE/DX = 0.0 ! ! D33 D(16,4,5,15) -63.1359 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -55.6845 -DE/DX = 0.0 ! ! D35 D(17,4,5,14) 64.4771 -DE/DX = 0.0 ! ! D36 D(17,4,5,15) -178.9677 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -119.8519 -DE/DX = 0.0 ! ! D38 D(4,5,6,13) 59.3132 -DE/DX = 0.0 ! ! D39 D(14,5,6,7) 120.1255 -DE/DX = 0.0 ! ! D40 D(14,5,6,13) -60.7095 -DE/DX = 0.0 ! ! D41 D(15,5,6,7) 3.3165 -DE/DX = 0.0 ! ! D42 D(15,5,6,13) -177.5185 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.5021 -DE/DX = 0.0 ! ! D44 D(5,6,7,12) -0.6607 -DE/DX = 0.0 ! ! D45 D(13,6,7,8) 0.3426 -DE/DX = 0.0 ! ! D46 D(13,6,7,12) -179.8202 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 179.8968 -DE/DX = 0.0 ! ! D48 D(6,7,8,11) -0.0971 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) 0.0519 -DE/DX = 0.0 ! ! D50 D(12,7,8,11) -179.9419 -DE/DX = 0.0 ! ! D51 D(7,8,9,10) -179.9985 -DE/DX = 0.0 ! ! D52 D(11,8,9,10) -0.0043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.886071D+00 0.225217D+01 0.751242D+01 x 0.117787D+00 0.299384D+00 0.998637D+00 y 0.286809D+00 0.728997D+00 0.243167D+01 z -0.830053D+00 -0.210978D+01 -0.703748D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.108800D+03 0.161225D+02 0.179387D+02 aniso 0.669434D+02 0.991999D+01 0.110375D+02 xx 0.975082D+02 0.144492D+02 0.160769D+02 yx 0.150173D+02 0.222533D+01 0.247601D+01 yy 0.891858D+02 0.132160D+02 0.147047D+02 zx 0.222234D+02 0.329316D+01 0.366414D+01 zy 0.637792D+01 0.945110D+00 0.105158D+01 zz 0.139707D+03 0.207024D+02 0.230346D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04787306 -0.46880229 -0.03448572 6 0.48955429 -1.38499329 -2.72807517 6 3.25039746 -1.00912344 -3.52869435 6 3.79762798 -1.92505642 -6.22334151 6 6.58180884 -1.54385197 -7.00304613 6 7.08072289 -2.34774747 -9.66916498 6 8.71128792 -4.15117535 -10.37982482 6 9.04224013 -4.81069539 -13.06851127 8 10.77952787 -6.67487286 -13.37032891 1 10.88901876 -6.99956159 -15.18240408 8 7.94351866 -3.86007429 -14.85640066 1 9.84681383 -5.18586786 -9.01764276 1 6.00392517 -1.39697480 -11.14655743 1 7.04387033 0.47598764 -6.82022575 1 7.82887523 -2.56794684 -5.70138780 1 3.31690906 -3.93755760 -6.38846806 1 2.56843496 -0.91910977 -7.56163397 1 3.74218181 1.00493255 -3.37510051 1 4.49288532 -2.01002273 -2.19620866 1 0.00013658 -3.39749035 -2.88550177 1 -0.75079724 -0.38436090 -4.06034117 1 -2.03244202 -0.76204247 0.48048979 1 1.11855659 -1.48247314 1.34748918 1 0.36293694 1.55348951 0.16424186 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.886071D+00 0.225217D+01 0.751242D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.886071D+00 0.225217D+01 0.751242D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.108800D+03 0.161225D+02 0.179387D+02 aniso 0.669434D+02 0.991999D+01 0.110375D+02 xx 0.103405D+03 0.153231D+02 0.170492D+02 yx -0.238916D+02 -0.354036D+01 -0.393919D+01 yy 0.974379D+02 0.144388D+02 0.160653D+02 zx -0.202514D+02 -0.300096D+01 -0.333901D+01 zy 0.171280D+02 0.253811D+01 0.282403D+01 zz 0.125558D+03 0.186057D+02 0.207017D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H14O2\BESSELMAN\16-Jan-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C8H14O2 E-2-octenoic acid in ether C1\\0,1\C,-0.0330394914,0.2293 150676,0.0940278204\C,0.048510302,0.2202179761,1.6240377162\C,1.444255 8343,-0.1375176367,2.1507502884\C,1.5308745393,-0.1470402997,3.6819299 192\C,2.9403911004,-0.5041381081,4.1990025943\C,3.0049990684,-0.564286 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EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 28 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 21.9 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 13:10:39 2021.