Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65960/Gau-25126.inp -scrdir=/home/rzepa/run/65960/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25127. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2947094.cx1b/rwf --------------------------------------------------------------- # opt(calcfc,ts,noeigentest,cartesian) rwb97xd/6-311g(d,p) freq --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: 6 0 -0.98173 1.55963 -0.06041 6 0 2.24628 0.0777 -0.12882 8 0 0.13735 -1.16517 -0.41918 8 0 -2.08075 -0.53475 -0.21456 8 0 -1.85685 0.61394 0.59243 8 0 0.84401 -0.45695 0.52373 8 0 1.93887 0.88817 -1.05655 8 0 0.24687 1.56096 0.47948 6 0 -1.14455 -1.551 0.09113 6 0 -1.56149 -2.70468 -0.80792 1 0 -0.91385 -3.56455 -0.62954 1 0 -2.59447 -2.9789 -0.58893 1 0 -1.48627 -2.40735 -1.85562 6 0 -1.10872 -1.89403 1.56794 1 0 -2.08297 -2.29855 1.84952 1 0 -0.33855 -2.64472 1.75619 1 0 -0.90238 -1.00877 2.16536 6 0 2.92036 -1.22208 -0.6269 1 0 3.86673 -0.93581 -1.08893 1 0 3.1145 -1.9143 0.19477 1 0 2.28776 -1.69368 -1.37811 6 0 2.88511 0.62479 1.15135 1 0 2.79926 -0.09501 1.96941 1 0 3.94671 0.79711 0.95389 1 0 2.41295 1.56331 1.43137 6 0 -1.02064 1.4766 -1.58695 1 0 -2.05403 1.48909 -1.93803 1 0 -0.48082 2.34279 -1.97135 1 0 -0.51572 0.58236 -1.93827 6 0 -1.54361 2.93307 0.43418 1 0 -1.59851 2.93721 1.52299 1 0 -0.89771 3.73923 0.08923 1 0 -2.5447 3.04081 0.01174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 109 maximum allowed number of steps= 198. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.981734 1.559630 -0.060413 2 2 C 0 2.246276 0.077699 -0.128818 3 3 O 0 0.137354 -1.165167 -0.419175 4 4 O 0 -2.080747 -0.534751 -0.214561 5 5 O 0 -1.856847 0.613942 0.592427 6 6 O 0 0.844009 -0.456950 0.523728 7 7 O 0 1.938866 0.888174 -1.056552 8 8 O 0 0.246869 1.560960 0.479479 9 9 C 0 -1.144549 -1.550996 0.091127 10 10 C 0 -1.561492 -2.704683 -0.807922 11 11 H 0 -0.913852 -3.564553 -0.629535 12 12 H 0 -2.594470 -2.978896 -0.588925 13 13 H 0 -1.486274 -2.407349 -1.855619 14 14 C 0 -1.108725 -1.894027 1.567941 15 15 H 0 -2.082968 -2.298547 1.849516 16 16 H 0 -0.338548 -2.644715 1.756193 17 17 H 0 -0.902375 -1.008766 2.165362 18 18 C 0 2.920361 -1.222083 -0.626901 19 19 H 0 3.866731 -0.935807 -1.088932 20 20 H 0 3.114498 -1.914296 0.194774 21 21 H 0 2.287757 -1.693677 -1.378112 22 22 C 0 2.885113 0.624793 1.151347 23 23 H 0 2.799261 -0.095007 1.969412 24 24 H 0 3.946708 0.797110 0.953889 25 25 H 0 2.412947 1.563313 1.431365 26 26 C 0 -1.020636 1.476602 -1.586946 27 27 H 0 -2.054028 1.489089 -1.938027 28 28 H 0 -0.480819 2.342793 -1.971352 29 29 H 0 -0.515724 0.582359 -1.938272 30 30 C 0 -1.543607 2.933074 0.434175 31 31 H 0 -1.598507 2.937207 1.522991 32 32 H 0 -0.897710 3.739232 0.089233 33 33 H 0 -2.544697 3.040806 0.011741 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981734 1.559630 -0.060413 2 6 0 2.246276 0.077699 -0.128818 3 8 0 0.137354 -1.165167 -0.419175 4 8 0 -2.080747 -0.534751 -0.214561 5 8 0 -1.856847 0.613942 0.592427 6 8 0 0.844009 -0.456950 0.523728 7 8 0 1.938866 0.888174 -1.056552 8 8 0 0.246869 1.560960 0.479479 9 6 0 -1.144549 -1.550996 0.091127 10 6 0 -1.561492 -2.704683 -0.807922 11 1 0 -0.913852 -3.564553 -0.629535 12 1 0 -2.594470 -2.978896 -0.588925 13 1 0 -1.486274 -2.407349 -1.855619 14 6 0 -1.108725 -1.894027 1.567941 15 1 0 -2.082968 -2.298547 1.849516 16 1 0 -0.338548 -2.644715 1.756193 17 1 0 -0.902375 -1.008766 2.165362 18 6 0 2.920361 -1.222083 -0.626901 19 1 0 3.866731 -0.935807 -1.088932 20 1 0 3.114498 -1.914296 0.194774 21 1 0 2.287757 -1.693677 -1.378112 22 6 0 2.885113 0.624793 1.151347 23 1 0 2.799261 -0.095007 1.969412 24 1 0 3.946708 0.797110 0.953889 25 1 0 2.412947 1.563313 1.431365 26 6 0 -1.020636 1.476602 -1.586946 27 1 0 -2.054028 1.489089 -1.938027 28 1 0 -0.480819 2.342793 -1.971352 29 1 0 -0.515724 0.582359 -1.938272 30 6 0 -1.543607 2.933074 0.434175 31 1 0 -1.598507 2.937207 1.522991 32 1 0 -0.897710 3.739232 0.089233 33 1 0 -2.544697 3.040806 0.011741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.552583 0.000000 3 O 2.967421 2.465071 0.000000 4 O 2.370237 4.370992 2.315008 0.000000 5 O 1.444420 4.200401 2.857517 1.421568 0.000000 6 O 2.782293 1.636465 1.374772 3.017502 2.906226 7 O 3.158014 1.269670 2.804978 4.346372 4.147502 8 O 1.341995 2.562756 2.872515 3.208036 2.309810 9 C 3.118568 3.768119 1.432671 1.415156 2.333587 10 C 4.367981 4.764654 2.325363 2.308746 3.614067 11 H 5.156138 4.848002 2.627991 3.273156 4.454464 12 H 4.845458 5.743457 3.283488 2.525451 3.853332 13 H 4.383406 4.805126 2.498511 2.559901 3.906207 14 C 3.820394 4.245318 2.456131 2.443312 2.793067 15 H 4.443656 5.320029 3.370659 2.715031 3.180251 16 H 4.624961 4.200728 2.673532 3.372103 3.778681 17 H 3.399563 4.044462 2.790220 2.697644 2.453227 18 C 4.825472 1.546580 2.791329 5.064931 5.261128 19 H 5.549114 2.138899 3.795976 6.024771 6.163443 20 H 5.377025 2.196945 3.130737 5.390851 5.591457 21 H 4.796864 2.168001 2.413113 4.666989 5.136718 22 C 4.158700 1.531746 3.636025 5.279206 4.774798 23 H 4.599341 2.176738 3.733141 5.364475 4.906938 24 H 5.089183 2.140391 4.499668 6.282463 5.817685 25 H 3.708001 2.160787 4.005924 5.225345 4.453792 26 C 1.529284 3.841325 3.111844 2.655714 2.488594 27 H 2.163383 4.874205 3.762199 2.658379 2.684764 28 H 2.125076 3.995326 3.885508 3.731802 3.384574 29 H 2.167620 3.340277 2.405829 2.582327 2.864271 30 C 1.564183 4.778424 4.511033 3.568640 2.345535 31 H 2.187532 5.068295 4.859495 3.912306 2.515999 32 H 2.186348 4.831047 5.038151 4.445087 3.307656 33 H 2.154517 5.634996 5.006925 3.612626 2.588436 6 7 8 9 10 6 O 0.000000 7 O 2.346349 0.000000 8 O 2.104874 2.382202 0.000000 9 C 2.310507 4.095628 3.430908 0.000000 10 C 3.551342 5.022245 4.808667 1.520896 0.000000 11 H 3.751971 5.305386 5.371040 2.151043 1.091163 12 H 4.406966 5.976959 5.461226 2.145609 1.090961 13 H 3.859478 4.819810 4.919750 2.154051 1.091666 14 C 2.639837 4.890441 3.867728 1.516553 2.550860 15 H 3.703564 5.897082 4.711787 2.128707 2.738405 16 H 2.775559 5.057613 4.434007 2.149024 2.841456 17 H 2.459537 4.695930 3.281228 2.157571 3.485827 18 C 2.494116 2.366668 4.014594 4.140923 4.724180 19 H 3.459310 2.654170 4.668743 5.184971 5.716073 20 H 2.717938 3.286604 4.514616 4.275770 4.847163 21 H 2.689033 2.625087 4.267145 3.736274 4.020444 22 C 2.393779 2.416520 2.878914 4.700670 5.890369 23 H 2.458458 3.295965 3.387747 4.604508 5.791387 24 H 3.374084 2.842815 3.807537 5.672641 6.760680 25 H 2.714191 2.621125 2.366006 4.914360 6.247108 26 C 3.416207 3.063693 2.425654 3.463760 4.287487 27 H 4.271525 4.132953 3.338207 3.766528 4.371207 28 H 3.977330 2.967769 2.673456 4.456002 5.291355 29 H 2.998413 2.626017 2.717486 3.010828 3.629871 30 C 4.147408 4.304823 2.256226 4.514844 5.772991 31 H 4.299385 4.833796 2.527526 4.732893 6.104543 32 H 4.564024 4.181808 2.491430 5.295984 6.539842 33 H 4.896913 5.086985 3.193989 4.801183 5.886356 11 12 13 14 15 11 H 0.000000 12 H 1.780202 0.000000 13 H 1.780469 1.777436 0.000000 14 C 2.767225 2.834863 3.482356 0.000000 15 H 3.019155 2.582732 3.754452 1.091820 0.000000 16 H 2.620835 3.271153 3.797210 1.091853 1.780883 17 H 3.787298 3.785590 4.297122 1.087740 1.776821 18 C 4.493146 5.788022 4.725784 4.637065 5.685483 19 H 5.474973 6.794949 5.604276 5.721217 6.774249 20 H 4.430625 5.860023 5.061059 4.440902 5.468041 21 H 3.782968 5.109867 3.870485 4.500606 5.466872 22 C 5.929106 6.785348 6.111035 4.740121 5.806478 23 H 5.707844 6.629799 6.192221 4.320880 5.357810 24 H 6.719850 7.708794 6.905012 5.759920 6.836829 25 H 6.450574 7.056023 6.463308 4.937006 5.941554 26 C 5.132376 4.829541 3.920979 4.617598 5.214362 27 H 5.343356 4.698409 3.938447 4.962951 5.356539 28 H 6.073280 5.890586 4.856767 5.556213 6.221571 29 H 4.366712 4.338716 3.144384 4.333321 5.010310 30 C 6.614169 6.091177 5.810900 4.977495 5.446463 31 H 6.882950 6.360221 6.323913 4.856205 5.268248 32 H 7.339085 6.962193 6.473740 5.827925 6.399860 33 H 6.833861 6.049801 5.855740 5.369949 5.665625 16 17 18 19 20 16 H 0.000000 17 H 1.778103 0.000000 18 C 4.280597 4.738728 0.000000 19 H 5.357189 5.774091 1.091349 0.000000 20 H 3.859413 4.564917 1.091787 1.780785 0.000000 21 H 4.198311 4.816872 1.089452 1.775148 1.790571 22 C 4.631146 4.247565 2.564051 2.901361 2.722980 23 H 4.048743 3.817782 2.832985 3.346626 2.560962 24 H 5.554572 5.314364 2.762141 2.680022 2.936078 25 H 5.038228 4.259777 3.500337 3.835490 3.757006 26 C 5.350428 4.502317 4.871965 5.473033 5.636670 27 H 5.803315 4.939978 5.814985 6.454182 6.545650 28 H 6.228167 5.340698 5.107241 5.516255 5.978396 29 H 4.908612 4.418256 4.096631 4.715095 4.895067 30 C 5.857613 4.352734 6.190171 6.823478 6.726979 31 H 5.727105 4.058071 6.507065 7.189660 6.893015 32 H 6.621646 5.182067 6.301203 6.778197 6.933349 33 H 6.343134 4.871790 6.960384 7.624391 7.524163 21 22 23 24 25 21 H 0.000000 22 C 3.482858 0.000000 23 H 3.744770 1.093029 0.000000 24 H 3.793991 1.093465 1.773075 0.000000 25 H 4.303117 1.087277 1.785709 1.779740 0.000000 26 C 4.586910 4.845483 5.450619 5.620681 4.572441 27 H 5.412449 5.889512 6.428985 6.697077 5.595728 28 H 4.930521 4.902272 5.677272 5.527130 4.534309 29 H 3.654261 4.594914 5.168940 5.322031 4.570978 30 C 6.274596 5.045400 5.512416 5.914051 4.304062 31 H 6.705560 5.058481 5.360408 5.971039 4.241196 32 H 6.466591 5.013738 5.648368 5.733419 4.182869 33 H 6.906492 6.051335 6.497976 6.932543 5.364378 26 27 28 29 30 26 C 0.000000 27 H 1.091473 0.000000 28 H 1.090622 1.790226 0.000000 29 H 1.085374 1.785648 1.761091 0.000000 30 C 2.545533 2.823644 2.695276 3.494411 0.000000 31 H 3.484108 3.779311 3.716583 4.324126 1.090207 32 H 2.818542 3.241913 2.523856 3.771278 1.089063 33 H 2.706528 2.539720 2.946094 3.736742 1.091896 31 32 33 31 H 0.000000 32 H 1.786063 0.000000 33 H 1.786025 1.790634 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981733 1.559630 -0.060413 2 6 0 2.246276 0.077698 -0.128818 3 8 0 0.137353 -1.165167 -0.419175 4 8 0 -2.080747 -0.534750 -0.214561 5 8 0 -1.856847 0.613943 0.592427 6 8 0 0.844009 -0.456950 0.523728 7 8 0 1.938866 0.888173 -1.056552 8 8 0 0.246870 1.560960 0.479479 9 6 0 -1.144550 -1.550996 0.091127 10 6 0 -1.561493 -2.704682 -0.807922 11 1 0 -0.913854 -3.564553 -0.629535 12 1 0 -2.594471 -2.978895 -0.588925 13 1 0 -1.486275 -2.407348 -1.855619 14 6 0 -1.108726 -1.894027 1.567941 15 1 0 -2.082969 -2.298546 1.849516 16 1 0 -0.338549 -2.644715 1.756193 17 1 0 -0.902375 -1.008766 2.165362 18 6 0 2.920360 -1.222084 -0.626901 19 1 0 3.866731 -0.935809 -1.088932 20 1 0 3.114497 -1.914297 0.194774 21 1 0 2.287756 -1.693678 -1.378112 22 6 0 2.885113 0.624792 1.151347 23 1 0 2.799261 -0.095008 1.969412 24 1 0 3.946708 0.797108 0.953889 25 1 0 2.412948 1.563312 1.431365 26 6 0 -1.020635 1.476602 -1.586946 27 1 0 -2.054027 1.489090 -1.938027 28 1 0 -0.480818 2.342793 -1.971352 29 1 0 -0.515724 0.582359 -1.938272 30 6 0 -1.543606 2.933075 0.434175 31 1 0 -1.598506 2.937208 1.522991 32 1 0 -0.897708 3.739232 0.089233 33 1 0 -2.544696 3.040807 0.011741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7379687 0.6109273 0.4276230 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1241.1875606284 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1241.1634371127 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.739402689 A.U. after 31 cycles Convg = 0.2947D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 378 NBasis= 378 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 378 NOA= 60 NOB= 60 NVA= 318 NVB= 318 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=5. 96 vectors produced by pass 0 Test12= 1.91D-10 1.00D-07 XBig12= 1.99D-01 2.47D-01. AX will form 96 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 96 vectors produced by pass 1 Test12= 1.91D-10 1.00D-07 XBig12= 9.64D-02 8.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 96 vectors produced by pass 2 Test12= 1.91D-10 1.00D-07 XBig12= 3.81D-03 1.47D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 96 vectors produced by pass 3 Test12= 1.91D-10 1.00D-07 XBig12= 4.65D-05 9.07D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 96 vectors produced by pass 4 Test12= 1.91D-10 1.00D-07 XBig12= 4.05D-07 8.20D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 46 vectors produced by pass 5 Test12= 1.91D-10 1.00D-07 XBig12= 2.69D-09 6.30D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 6 Test12= 1.91D-10 1.00D-07 XBig12= 1.54D-11 4.02D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 532 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34497 -19.33981 -19.31395 -19.30542 -19.28319 Alpha occ. eigenvalues -- -19.21048 -10.41359 -10.39778 -10.38840 -10.29558 Alpha occ. eigenvalues -- -10.29529 -10.28444 -10.28424 -10.26974 -10.26922 Alpha occ. eigenvalues -- -1.29057 -1.24529 -1.14057 -1.10800 -1.04352 Alpha occ. eigenvalues -- -0.99345 -0.87739 -0.85255 -0.84993 -0.81517 Alpha occ. eigenvalues -- -0.80006 -0.79731 -0.71300 -0.67727 -0.65346 Alpha occ. eigenvalues -- -0.62093 -0.61302 -0.59692 -0.57802 -0.56957 Alpha occ. eigenvalues -- -0.55368 -0.53380 -0.52865 -0.52060 -0.51150 Alpha occ. eigenvalues -- -0.50468 -0.50252 -0.50098 -0.49079 -0.48341 Alpha occ. eigenvalues -- -0.47805 -0.47455 -0.47240 -0.46051 -0.45898 Alpha occ. eigenvalues -- -0.45321 -0.44907 -0.44485 -0.44196 -0.40048 Alpha occ. eigenvalues -- -0.37705 -0.36113 -0.35260 -0.33381 -0.30437 Alpha virt. eigenvalues -- -0.10899 0.09966 0.10805 0.11672 0.14065 Alpha virt. eigenvalues -- 0.14567 0.15477 0.16145 0.16565 0.17613 Alpha virt. eigenvalues -- 0.17885 0.18678 0.19091 0.19729 0.20609 Alpha virt. eigenvalues -- 0.21279 0.21455 0.22216 0.22768 0.23013 Alpha virt. eigenvalues -- 0.24012 0.25000 0.25626 0.26300 0.27005 Alpha virt. eigenvalues -- 0.27767 0.28065 0.28912 0.31365 0.32078 Alpha virt. eigenvalues -- 0.33014 0.34379 0.35626 0.37024 0.37883 Alpha virt. eigenvalues -- 0.39256 0.40401 0.40616 0.41227 0.41834 Alpha virt. eigenvalues -- 0.44401 0.45525 0.47744 0.48734 0.49574 Alpha virt. eigenvalues -- 0.49786 0.51004 0.52062 0.52284 0.54179 Alpha virt. eigenvalues -- 0.55028 0.57821 0.59334 0.60765 0.62592 Alpha virt. eigenvalues -- 0.62997 0.63845 0.64243 0.64971 0.65890 Alpha virt. eigenvalues -- 0.66007 0.66309 0.66778 0.67124 0.67574 Alpha virt. eigenvalues -- 0.68428 0.68611 0.69019 0.69262 0.70164 Alpha virt. eigenvalues -- 0.70307 0.70765 0.70999 0.71282 0.72675 Alpha virt. eigenvalues -- 0.73293 0.74917 0.75478 0.78907 0.79950 Alpha virt. eigenvalues -- 0.81830 0.86075 0.87286 0.89535 0.91472 Alpha virt. eigenvalues -- 0.91929 0.94289 0.95567 0.95942 0.97985 Alpha virt. eigenvalues -- 1.00000 1.01047 1.02470 1.04786 1.06644 Alpha virt. eigenvalues -- 1.07386 1.10047 1.11252 1.13411 1.15601 Alpha virt. eigenvalues -- 1.17610 1.21016 1.22326 1.24521 1.26793 Alpha virt. eigenvalues -- 1.27900 1.29823 1.30733 1.32990 1.34516 Alpha virt. eigenvalues -- 1.35789 1.37491 1.39665 1.40935 1.41787 Alpha virt. eigenvalues -- 1.43123 1.44241 1.47304 1.48147 1.49662 Alpha virt. eigenvalues -- 1.50505 1.51584 1.52423 1.52777 1.53717 Alpha virt. eigenvalues -- 1.54166 1.55141 1.55850 1.56224 1.56931 Alpha virt. eigenvalues -- 1.57300 1.57587 1.58461 1.59760 1.60409 Alpha virt. eigenvalues -- 1.61577 1.61727 1.62918 1.63548 1.64564 Alpha virt. eigenvalues -- 1.65682 1.67042 1.67370 1.68490 1.69250 Alpha virt. eigenvalues -- 1.69761 1.70933 1.72726 1.73298 1.74884 Alpha virt. eigenvalues -- 1.76732 1.77553 1.79644 1.82408 1.82672 Alpha virt. eigenvalues -- 1.83705 1.85012 1.86001 1.87134 1.91469 Alpha virt. eigenvalues -- 1.92657 1.94791 1.95275 1.96169 1.97510 Alpha virt. eigenvalues -- 1.98332 1.98703 1.99101 1.99685 2.01345 Alpha virt. eigenvalues -- 2.02539 2.03395 2.04395 2.07496 2.16033 Alpha virt. eigenvalues -- 2.16738 2.19256 2.20479 2.21457 2.25833 Alpha virt. eigenvalues -- 2.29904 2.31404 2.32273 2.33649 2.34136 Alpha virt. eigenvalues -- 2.35895 2.36361 2.38334 2.39084 2.41809 Alpha virt. eigenvalues -- 2.44240 2.45191 2.47544 2.49566 2.49695 Alpha virt. eigenvalues -- 2.50535 2.51176 2.53103 2.54196 2.54980 Alpha virt. eigenvalues -- 2.56458 2.57472 2.58139 2.59076 2.59274 Alpha virt. eigenvalues -- 2.59966 2.60395 2.60621 2.61145 2.61535 Alpha virt. eigenvalues -- 2.62018 2.62236 2.63997 2.64323 2.64578 Alpha virt. eigenvalues -- 2.65722 2.66048 2.68347 2.68680 2.69568 Alpha virt. eigenvalues -- 2.70847 2.71387 2.71888 2.74908 2.75300 Alpha virt. eigenvalues -- 2.79958 2.80327 2.82512 2.85561 2.87034 Alpha virt. eigenvalues -- 2.90626 2.91342 2.91990 2.93428 2.94603 Alpha virt. eigenvalues -- 2.98231 3.00010 3.00859 3.01976 3.02584 Alpha virt. eigenvalues -- 3.04934 3.06391 3.07192 3.10124 3.10591 Alpha virt. eigenvalues -- 3.17193 3.19303 3.23523 3.24282 3.25555 Alpha virt. eigenvalues -- 3.28322 3.30547 3.37280 3.37671 3.39008 Alpha virt. eigenvalues -- 3.43089 3.45671 3.46635 3.48504 3.57841 Alpha virt. eigenvalues -- 3.60333 3.60898 3.84331 3.85924 3.86361 Alpha virt. eigenvalues -- 3.87502 3.88787 3.89349 3.90320 3.90908 Alpha virt. eigenvalues -- 3.91477 3.92474 3.92913 3.94097 3.94524 Alpha virt. eigenvalues -- 3.95449 4.00885 4.10652 4.11295 4.20396 Alpha virt. eigenvalues -- 4.23577 4.25863 4.32049 4.35515 4.37499 Alpha virt. eigenvalues -- 4.91372 4.98137 5.04263 5.09228 5.11139 Alpha virt. eigenvalues -- 5.14051 5.16118 5.18048 5.20866 5.26165 Alpha virt. eigenvalues -- 5.28035 5.33184 5.44171 5.55648 5.74196 Alpha virt. eigenvalues -- 5.79265 5.97043 6.00657 23.74042 23.76447 Alpha virt. eigenvalues -- 23.85966 24.01520 24.02477 24.03827 24.06933 Alpha virt. eigenvalues -- 24.07080 24.07675 49.91502 49.94676 49.98618 Alpha virt. eigenvalues -- 50.03831 50.08060 50.13106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974450 -0.002016 0.005705 -0.063263 0.191249 -0.011352 2 C -0.002016 4.949825 -0.036352 -0.000250 0.000281 0.018683 3 O 0.005705 -0.036352 8.132756 -0.058510 0.000323 0.031306 4 O -0.063263 -0.000250 -0.058510 8.128502 0.078016 0.001652 5 O 0.191249 0.000281 0.000323 0.078016 8.170034 0.003919 6 O -0.011352 0.018683 0.031306 0.001652 0.003919 8.318925 7 O -0.007059 0.466179 0.004920 0.000014 -0.000064 -0.081148 8 O 0.300114 -0.003173 -0.011077 0.002767 -0.062088 0.019203 9 C -0.008848 0.002600 0.189697 0.210026 -0.058167 -0.060329 10 C -0.000785 -0.000095 -0.034215 -0.039119 0.006044 0.004517 11 H 0.000026 -0.000062 0.001495 0.003743 -0.000203 -0.000361 12 H 0.000042 0.000003 0.004002 0.004073 -0.000200 -0.000204 13 H -0.000342 -0.000049 -0.000845 0.000452 -0.000222 -0.000107 14 C -0.001734 0.000013 -0.059637 -0.056740 -0.013811 -0.003517 15 H 0.000203 0.000037 0.003594 0.002752 -0.000503 0.000716 16 H 0.000150 -0.000187 0.001434 0.003826 0.000158 0.001326 17 H -0.000310 -0.000211 -0.004232 -0.007226 0.013692 0.003096 18 C -0.000188 0.305883 -0.008356 0.000014 0.000001 -0.019167 19 H -0.000003 -0.030919 0.000135 0.000001 0.000000 0.003784 20 H 0.000011 -0.032369 0.000973 0.000006 0.000001 -0.001638 21 H 0.000020 -0.025679 0.012091 0.000055 -0.000004 -0.010278 22 C -0.000008 0.317021 0.004273 0.000009 -0.000065 -0.046761 23 H 0.000164 -0.028585 -0.000379 -0.000004 -0.000011 0.004720 24 H 0.000009 -0.034631 -0.000147 0.000000 -0.000001 0.003541 25 H -0.000847 -0.023713 0.000040 -0.000012 0.000122 -0.002379 26 C 0.308262 -0.001564 -0.006462 0.000553 -0.071162 -0.003919 27 H -0.030360 0.000064 0.000113 0.001504 0.001237 0.000126 28 H -0.027180 -0.000408 0.000222 0.000833 0.003183 0.000026 29 H -0.015778 -0.000360 0.007985 0.001731 -0.001318 -0.002531 30 C 0.309747 0.000292 -0.000405 0.005086 -0.036317 0.001748 31 H -0.024262 -0.000036 0.000017 -0.000175 0.000065 -0.000220 32 H -0.032298 0.000014 0.000005 -0.000189 0.003993 -0.000022 33 H -0.034483 -0.000012 0.000045 -0.000374 0.003324 -0.000075 7 8 9 10 11 12 1 C -0.007059 0.300114 -0.008848 -0.000785 0.000026 0.000042 2 C 0.466179 -0.003173 0.002600 -0.000095 -0.000062 0.000003 3 O 0.004920 -0.011077 0.189697 -0.034215 0.001495 0.004002 4 O 0.000014 0.002767 0.210026 -0.039119 0.003743 0.004073 5 O -0.000064 -0.062088 -0.058167 0.006044 -0.000203 -0.000200 6 O -0.081148 0.019203 -0.060329 0.004517 -0.000361 -0.000204 7 O 8.014657 0.020666 -0.000955 0.000028 0.000003 -0.000001 8 O 0.020666 8.045327 0.000549 -0.000066 0.000003 -0.000004 9 C -0.000955 0.000549 5.073131 0.330442 -0.034796 -0.034887 10 C 0.000028 -0.000066 0.330442 4.890337 0.403263 0.403752 11 H 0.000003 0.000003 -0.034796 0.403263 0.531049 -0.018453 12 H -0.000001 -0.000004 -0.034887 0.403752 -0.018453 0.519321 13 H -0.000053 -0.000004 -0.025301 0.399709 -0.020153 -0.018285 14 C 0.000057 -0.000190 0.317089 -0.062374 -0.002845 -0.005184 15 H 0.000002 -0.000007 -0.031966 -0.004646 -0.000102 0.001939 16 H 0.000009 0.000030 -0.032381 -0.005079 0.001714 0.000248 17 H 0.000043 0.002589 -0.019893 0.005291 0.000101 -0.000114 18 C -0.058315 0.003662 0.000159 0.000041 0.000021 0.000000 19 H 0.000055 -0.000071 0.000044 -0.000013 0.000000 0.000000 20 H 0.003831 -0.000220 -0.000053 -0.000021 0.000052 0.000002 21 H 0.005415 -0.000165 -0.001319 0.000328 0.000165 0.000009 22 C -0.058909 -0.020502 -0.000498 0.000025 0.000005 -0.000001 23 H 0.004514 0.000629 -0.000179 0.000004 -0.000004 0.000000 24 H 0.001438 0.000307 0.000017 -0.000001 0.000000 0.000000 25 H 0.000109 0.012277 -0.000020 0.000001 -0.000001 0.000000 26 C 0.002465 -0.064889 -0.001835 -0.000164 0.000010 0.000028 27 H 0.000438 0.003967 -0.000163 0.000069 0.000003 -0.000003 28 H 0.001605 0.001655 0.000102 -0.000011 0.000000 0.000000 29 H 0.011822 -0.004597 -0.004063 -0.000202 -0.000006 0.000026 30 C 0.000478 -0.044148 -0.000339 0.000027 -0.000001 0.000000 31 H -0.000031 0.000610 0.000009 0.000000 0.000000 0.000000 32 H -0.000116 0.002166 0.000030 -0.000002 0.000000 0.000000 33 H -0.000051 0.004906 0.000085 -0.000009 0.000000 -0.000001 13 14 15 16 17 18 1 C -0.000342 -0.001734 0.000203 0.000150 -0.000310 -0.000188 2 C -0.000049 0.000013 0.000037 -0.000187 -0.000211 0.305883 3 O -0.000845 -0.059637 0.003594 0.001434 -0.004232 -0.008356 4 O 0.000452 -0.056740 0.002752 0.003826 -0.007226 0.000014 5 O -0.000222 -0.013811 -0.000503 0.000158 0.013692 0.000001 6 O -0.000107 -0.003517 0.000716 0.001326 0.003096 -0.019167 7 O -0.000053 0.000057 0.000002 0.000009 0.000043 -0.058315 8 O -0.000004 -0.000190 -0.000007 0.000030 0.002589 0.003662 9 C -0.025301 0.317089 -0.031966 -0.032381 -0.019893 0.000159 10 C 0.399709 -0.062374 -0.004646 -0.005079 0.005291 0.000041 11 H -0.020153 -0.002845 -0.000102 0.001714 0.000101 0.000021 12 H -0.018285 -0.005184 0.001939 0.000248 -0.000114 0.000000 13 H 0.508885 0.007692 0.000008 -0.000244 -0.000236 0.000041 14 C 0.007692 4.946835 0.398255 0.396700 0.400624 -0.000065 15 H 0.000008 0.398255 0.539311 -0.020453 -0.019240 0.000002 16 H -0.000244 0.396700 -0.020453 0.545939 -0.020750 0.000087 17 H -0.000236 0.400624 -0.019240 -0.020750 0.481427 0.000055 18 C 0.000041 -0.000065 0.000002 0.000087 0.000055 4.951662 19 H -0.000002 0.000002 0.000000 0.000001 -0.000002 0.404588 20 H -0.000009 -0.000054 0.000000 0.000106 -0.000027 0.387403 21 H 0.000049 0.000064 -0.000002 0.000002 -0.000008 0.392862 22 C -0.000004 -0.000093 -0.000005 -0.000020 0.000107 -0.081485 23 H 0.000002 0.000216 -0.000004 0.000059 0.000090 0.001277 24 H 0.000000 0.000002 0.000000 0.000000 0.000001 -0.001535 25 H 0.000000 0.000003 -0.000001 -0.000003 0.000061 0.004964 26 C 0.000333 0.000864 -0.000008 -0.000018 0.000714 0.000138 27 H 0.000040 0.000020 -0.000001 -0.000002 -0.000028 0.000006 28 H 0.000014 0.000007 -0.000001 -0.000003 -0.000012 0.000062 29 H 0.000727 0.000562 -0.000011 0.000007 -0.000001 -0.000453 30 C 0.000005 -0.000107 -0.000005 0.000004 -0.000187 0.000017 31 H 0.000000 -0.000004 -0.000003 -0.000002 0.000324 -0.000002 32 H 0.000000 0.000002 0.000000 0.000000 -0.000020 0.000000 33 H -0.000001 0.000016 -0.000001 0.000000 -0.000027 -0.000002 19 20 21 22 23 24 1 C -0.000003 0.000011 0.000020 -0.000008 0.000164 0.000009 2 C -0.030919 -0.032369 -0.025679 0.317021 -0.028585 -0.034631 3 O 0.000135 0.000973 0.012091 0.004273 -0.000379 -0.000147 4 O 0.000001 0.000006 0.000055 0.000009 -0.000004 0.000000 5 O 0.000000 0.000001 -0.000004 -0.000065 -0.000011 -0.000001 6 O 0.003784 -0.001638 -0.010278 -0.046761 0.004720 0.003541 7 O 0.000055 0.003831 0.005415 -0.058909 0.004514 0.001438 8 O -0.000071 -0.000220 -0.000165 -0.020502 0.000629 0.000307 9 C 0.000044 -0.000053 -0.001319 -0.000498 -0.000179 0.000017 10 C -0.000013 -0.000021 0.000328 0.000025 0.000004 -0.000001 11 H 0.000000 0.000052 0.000165 0.000005 -0.000004 0.000000 12 H 0.000000 0.000002 0.000009 -0.000001 0.000000 0.000000 13 H -0.000002 -0.000009 0.000049 -0.000004 0.000002 0.000000 14 C 0.000002 -0.000054 0.000064 -0.000093 0.000216 0.000002 15 H 0.000000 0.000000 -0.000002 -0.000005 -0.000004 0.000000 16 H 0.000001 0.000106 0.000002 -0.000020 0.000059 0.000000 17 H -0.000002 -0.000027 -0.000008 0.000107 0.000090 0.000001 18 C 0.404588 0.387403 0.392862 -0.081485 0.001277 -0.001535 19 H 0.525932 -0.023915 -0.018458 -0.004010 0.000376 0.001241 20 H -0.023915 0.562121 -0.019357 0.003061 -0.000879 -0.000770 21 H -0.018458 -0.019357 0.511481 0.008299 -0.000693 -0.000001 22 C -0.004010 0.003061 0.008299 4.976534 0.374988 0.401139 23 H 0.000376 -0.000879 -0.000693 0.374988 0.567754 -0.022637 24 H 0.001241 -0.000770 -0.000001 0.401139 -0.022637 0.546791 25 H -0.000012 0.000098 -0.000372 0.401536 -0.018334 -0.017770 26 C 0.000011 -0.000009 -0.000159 0.000080 -0.000016 0.000002 27 H -0.000001 -0.000001 0.000000 -0.000002 0.000000 0.000000 28 H 0.000001 -0.000003 -0.000014 -0.000042 0.000004 0.000002 29 H -0.000029 0.000015 0.000740 0.000567 -0.000042 -0.000014 30 C -0.000001 -0.000001 0.000000 -0.000160 0.000008 0.000002 31 H 0.000000 0.000000 0.000000 0.000020 -0.000005 0.000000 32 H 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000009 -0.000001 0.000000 25 26 27 28 29 30 1 C -0.000847 0.308262 -0.030360 -0.027180 -0.015778 0.309747 2 C -0.023713 -0.001564 0.000064 -0.000408 -0.000360 0.000292 3 O 0.000040 -0.006462 0.000113 0.000222 0.007985 -0.000405 4 O -0.000012 0.000553 0.001504 0.000833 0.001731 0.005086 5 O 0.000122 -0.071162 0.001237 0.003183 -0.001318 -0.036317 6 O -0.002379 -0.003919 0.000126 0.000026 -0.002531 0.001748 7 O 0.000109 0.002465 0.000438 0.001605 0.011822 0.000478 8 O 0.012277 -0.064889 0.003967 0.001655 -0.004597 -0.044148 9 C -0.000020 -0.001835 -0.000163 0.000102 -0.004063 -0.000339 10 C 0.000001 -0.000164 0.000069 -0.000011 -0.000202 0.000027 11 H -0.000001 0.000010 0.000003 0.000000 -0.000006 -0.000001 12 H 0.000000 0.000028 -0.000003 0.000000 0.000026 0.000000 13 H 0.000000 0.000333 0.000040 0.000014 0.000727 0.000005 14 C 0.000003 0.000864 0.000020 0.000007 0.000562 -0.000107 15 H -0.000001 -0.000008 -0.000001 -0.000001 -0.000011 -0.000005 16 H -0.000003 -0.000018 -0.000002 -0.000003 0.000007 0.000004 17 H 0.000061 0.000714 -0.000028 -0.000012 -0.000001 -0.000187 18 C 0.004964 0.000138 0.000006 0.000062 -0.000453 0.000017 19 H -0.000012 0.000011 -0.000001 0.000001 -0.000029 -0.000001 20 H 0.000098 -0.000009 -0.000001 -0.000003 0.000015 -0.000001 21 H -0.000372 -0.000159 0.000000 -0.000014 0.000740 0.000000 22 C 0.401536 0.000080 -0.000002 -0.000042 0.000567 -0.000160 23 H -0.018334 -0.000016 0.000000 0.000004 -0.000042 0.000008 24 H -0.017770 0.000002 0.000000 0.000002 -0.000014 0.000002 25 H 0.487663 0.000190 -0.000006 0.000030 0.000006 0.000138 26 C 0.000190 4.979896 0.387542 0.396568 0.396454 -0.066338 27 H -0.000006 0.387542 0.560512 -0.022542 -0.020963 -0.005577 28 H 0.000030 0.396568 -0.022542 0.535645 -0.018629 -0.004818 29 H 0.000006 0.396454 -0.020963 -0.018629 0.489977 0.004572 30 C 0.000138 -0.066338 -0.005577 -0.004818 0.004572 4.944254 31 H 0.000046 0.008754 -0.000297 0.000025 -0.000280 0.395296 32 H 0.000013 -0.006285 0.000479 0.001727 -0.000056 0.402449 33 H -0.000010 -0.002993 0.001751 -0.000276 0.000369 0.391936 31 32 33 1 C -0.024262 -0.032298 -0.034483 2 C -0.000036 0.000014 -0.000012 3 O 0.000017 0.000005 0.000045 4 O -0.000175 -0.000189 -0.000374 5 O 0.000065 0.003993 0.003324 6 O -0.000220 -0.000022 -0.000075 7 O -0.000031 -0.000116 -0.000051 8 O 0.000610 0.002166 0.004906 9 C 0.000009 0.000030 0.000085 10 C 0.000000 -0.000002 -0.000009 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 -0.000001 14 C -0.000004 0.000002 0.000016 15 H -0.000003 0.000000 -0.000001 16 H -0.000002 0.000000 0.000000 17 H 0.000324 -0.000020 -0.000027 18 C -0.000002 0.000000 -0.000002 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000020 -0.000011 0.000009 23 H -0.000005 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 25 H 0.000046 0.000013 -0.000010 26 C 0.008754 -0.006285 -0.002993 27 H -0.000297 0.000479 0.001751 28 H 0.000025 0.001727 -0.000276 29 H -0.000280 -0.000056 0.000369 30 C 0.395296 0.402449 0.391936 31 H 0.512296 -0.019134 -0.020071 32 H -0.019134 0.516908 -0.018627 33 H -0.020071 -0.018627 0.534090 Mulliken atomic charges: 1 1 C 0.170965 2 C 0.159780 3 O -0.180514 4 O -0.219750 5 O -0.231509 6 O -0.173280 7 O -0.332051 8 O -0.210230 9 C 0.192009 10 C -0.297078 11 H 0.135333 12 H 0.143890 13 H 0.147896 14 C -0.262669 15 H 0.130141 16 H 0.127344 17 H 0.164309 18 C -0.283379 19 H 0.141265 20 H 0.121646 21 H 0.144927 22 C -0.275097 23 H 0.116967 24 H 0.123015 25 H 0.156180 26 C -0.257044 27 H 0.122076 28 H 0.132227 29 H 0.153771 30 C -0.297657 31 H 0.147060 32 H 0.148973 33 H 0.140483 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170965 2 C 0.159780 3 O -0.180514 4 O -0.219750 5 O -0.231509 6 O -0.173280 7 O -0.332051 8 O -0.210230 9 C 0.192009 10 C 0.130041 14 C 0.159126 18 C 0.124459 22 C 0.121066 26 C 0.151030 30 C 0.138859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.005094 2 C -0.063900 3 O -0.060492 4 O -0.106349 5 O -0.097370 6 O 0.078161 7 O -0.253550 8 O -0.166263 9 C 0.004839 10 C -1.244994 11 H 0.464126 12 H 0.611311 13 H 0.293899 14 C -1.082081 15 H 0.611950 16 H 0.405072 17 H 0.172681 18 C -1.174942 19 H 0.685885 20 H 0.403752 21 H 0.168380 22 C -1.139459 23 H 0.300070 24 H 0.697329 25 H 0.242009 26 C -0.967289 27 H 0.496882 28 H 0.484296 29 H 0.110118 30 C -1.258286 31 H 0.385070 32 H 0.471744 33 H 0.522309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005094 2 C -0.063900 3 O -0.060492 4 O -0.106349 5 O -0.097370 6 O 0.078161 7 O -0.253550 8 O -0.166263 9 C 0.004839 10 C 0.124342 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.107621 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.083075 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.099949 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.124007 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 C 0.120837 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2985.8739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5949 Y= -2.1206 Z= 0.8529 Tot= 2.3618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2885 YY= -80.0487 ZZ= -91.0680 XY= -3.6677 XZ= 3.7731 YZ= 0.8005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8201 YY= 6.4197 ZZ= -4.5996 XY= -3.6677 XZ= 3.7731 YZ= 0.8005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4734 YYY= 3.7274 ZZZ= 2.2709 XYY= -22.3974 XXY= -7.4832 XXZ= 3.7914 XZZ= -6.7947 YZZ= -2.9309 YYZ= 1.6849 XYZ= 5.2894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1763.2018 YYYY= -1435.0444 ZZZZ= -559.3869 XXXY= -2.0963 XXXZ= -0.1571 YYYX= -1.6831 YYYZ= 4.8236 ZZZX= -4.0868 ZZZY= 9.4170 XXYY= -532.4379 XXZZ= -402.2656 YYZZ= -338.8591 XXYZ= 6.8686 YYXZ= 2.1337 ZZXY= -3.3361 N-N= 1.241163437113D+03 E-N=-4.369816602190D+03 KE= 8.020485991380D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 198.028 -21.434 192.806 -22.815 8.576 145.930 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003515669 0.001746006 -0.000929220 2 6 0.001055614 0.004920759 -0.003142991 3 8 -0.001372264 0.001187103 0.002424145 4 8 0.000592965 0.001506777 0.002596056 5 8 0.000120644 -0.002081864 -0.002474810 6 8 0.000403931 -0.002000383 -0.003137795 7 8 0.001666227 -0.004540001 0.004372226 8 8 -0.005592662 0.001153860 0.002288697 9 6 -0.000859158 -0.002900330 -0.000916574 10 6 -0.000255794 -0.000048048 0.000380671 11 1 -0.000194229 0.000684413 0.000049815 12 1 0.000556963 0.000425995 -0.000109777 13 1 0.000044497 -0.000117819 0.000679322 14 6 -0.000133799 0.000403394 0.000219419 15 1 0.000485251 0.000168719 -0.000378624 16 1 -0.000361800 0.000358018 -0.000163151 17 1 -0.000138275 -0.000651477 -0.000459908 18 6 0.000174562 -0.001117749 -0.000255681 19 1 -0.000479346 0.000130633 0.000594901 20 1 -0.000400278 0.000442067 -0.000308729 21 1 0.000762474 0.000607753 0.000711983 22 6 0.001058873 -0.000793868 -0.000324012 23 1 -0.000093376 0.000222817 -0.000632978 24 1 -0.000842909 0.000439929 -0.000787145 25 1 -0.000272368 -0.000210270 -0.000651998 26 6 0.000036370 0.000529694 -0.000317574 27 1 0.000507678 -0.000202807 0.000265668 28 1 -0.000329365 -0.000384623 0.000353535 29 1 -0.000237558 0.000616853 0.000199266 30 6 0.000272253 0.000503192 0.000295932 31 1 0.000025144 -0.000174023 -0.000739144 32 1 -0.000262516 -0.000638976 0.000211603 33 1 0.000546583 -0.000185746 0.000086873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005592662 RMS 0.001420684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17708 0.00056 0.00075 0.00107 0.00139 Eigenvalues --- 0.00169 0.00193 0.00227 0.00261 0.00293 Eigenvalues --- 0.00374 0.00443 0.00548 0.00671 0.00876 Eigenvalues --- 0.01123 0.01283 0.01371 0.01662 0.01931 Eigenvalues --- 0.02179 0.02843 0.03379 0.03968 0.04309 Eigenvalues --- 0.04736 0.05370 0.05394 0.05621 0.05709 Eigenvalues --- 0.05793 0.05995 0.06061 0.06482 0.06972 Eigenvalues --- 0.07429 0.08194 0.08919 0.09287 0.09456 Eigenvalues --- 0.10050 0.10424 0.10483 0.10566 0.10673 Eigenvalues --- 0.10939 0.11142 0.11776 0.12028 0.12513 Eigenvalues --- 0.12658 0.13608 0.14311 0.16591 0.18773 Eigenvalues --- 0.18819 0.19597 0.19949 0.21267 0.21768 Eigenvalues --- 0.22738 0.23588 0.28193 0.30186 0.33893 Eigenvalues --- 0.37968 0.42224 0.46228 0.47331 0.51829 Eigenvalues --- 0.55251 0.56088 0.60157 0.62161 0.63528 Eigenvalues --- 0.65791 0.69012 0.70607 0.76766 0.78738 Eigenvalues --- 0.80349 0.81025 0.83244 0.84169 0.85215 Eigenvalues --- 0.85929 0.86617 0.86934 0.88163 0.88859 Eigenvalues --- 0.89915 0.90376 0.97803 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50774 -0.47978 -0.32017 -0.31790 0.26698 Y2 Z8 Y6 Z3 Z7 1 0.25620 0.20856 0.20608 0.12214 -0.11612 RFO step: Lambda0=4.814242695D-05 Lambda=-1.03279535D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 TrRot= -0.003779 -0.004433 -0.000160 1.320556 -0.000395 -1.320692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.85521 0.00352 0.00000 -0.00181 -0.00518 -1.86039 Y1 2.94727 0.00175 0.00000 0.00263 -0.00151 2.94576 Z1 -0.11416 -0.00093 0.00000 0.01048 0.01126 -0.10290 X2 4.24485 0.00106 0.00000 -0.01580 -0.01954 4.22531 Y2 0.14683 0.00492 0.00000 -0.01431 -0.01923 0.12760 Z2 -0.24343 -0.00314 0.00000 -0.00946 -0.00915 -0.25258 X3 0.25956 -0.00137 0.00000 -0.00551 -0.00951 0.25005 Y3 -2.20185 0.00119 0.00000 -0.00324 -0.00741 -2.20925 Z3 -0.79213 0.00242 0.00000 -0.00489 -0.00587 -0.79800 X4 -3.93204 0.00059 0.00000 -0.00468 -0.00856 -3.94060 Y4 -1.01053 0.00151 0.00000 -0.00472 -0.00846 -1.01899 Z4 -0.40546 0.00260 0.00000 -0.02483 -0.02576 -0.43122 X5 -3.50893 0.00012 0.00000 -0.04434 -0.04806 -3.55700 Y5 1.16018 -0.00208 0.00000 0.00137 -0.00299 1.15719 Z5 1.11952 -0.00247 0.00000 -0.03559 -0.03565 1.08387 X6 1.59495 0.00040 0.00000 0.03499 0.03099 1.62594 Y6 -0.86351 -0.00200 0.00000 -0.04923 -0.05427 -0.91778 Z6 0.98970 -0.00314 0.00000 -0.00222 -0.00257 0.98713 X7 3.66393 0.00167 0.00000 -0.02540 -0.02876 3.63517 Y7 1.67841 -0.00454 0.00000 -0.02778 -0.03194 1.64647 Z7 -1.99659 0.00437 0.00000 -0.00892 -0.00809 -2.00468 X8 0.46651 -0.00559 0.00000 -0.03912 -0.04260 0.42392 Y8 2.94979 0.00115 0.00000 -0.02674 -0.03161 2.91818 Z8 0.90608 0.00229 0.00000 0.06695 0.06795 0.97404 X9 -2.16288 -0.00086 0.00000 -0.00681 -0.01100 -2.17389 Y9 -2.93096 -0.00290 0.00000 -0.00024 -0.00444 -2.93540 Z9 0.17221 -0.00092 0.00000 -0.00039 -0.00189 0.17032 X10 -2.95079 -0.00026 0.00000 -0.00265 -0.00698 -2.95777 Y10 -5.11111 -0.00005 0.00000 -0.01302 -0.01647 -5.12758 Z10 -1.52675 0.00038 0.00000 0.01994 0.01753 -1.50922 X11 -1.72693 -0.00019 0.00000 -0.00979 -0.01437 -1.74130 Y11 -6.73603 0.00068 0.00000 -0.01105 -0.01481 -6.75084 Z11 -1.18965 0.00005 0.00000 0.04652 0.04361 -1.14604 X12 -4.90284 0.00056 0.00000 -0.00688 -0.01132 -4.91416 Y12 -5.62930 0.00043 0.00000 0.00234 -0.00101 -5.63030 Z12 -1.11291 -0.00011 0.00000 0.01166 0.00887 -1.10404 X13 -2.80865 0.00004 0.00000 0.01421 0.01015 -2.79850 Y13 -4.54923 -0.00012 0.00000 -0.03451 -0.03723 -4.58646 Z13 -3.50661 0.00068 0.00000 0.01649 0.01430 -3.49231 X14 -2.09519 -0.00013 0.00000 -0.01175 -0.01631 -2.11149 Y14 -3.57919 0.00040 0.00000 0.02710 0.02182 -3.55737 Z14 2.96298 0.00022 0.00000 0.00369 0.00196 2.96494 X15 -3.93624 0.00049 0.00000 -0.01224 -0.01694 -3.95318 Y15 -4.34362 0.00017 0.00000 0.03148 0.02625 -4.31738 Z15 3.49508 -0.00038 0.00000 0.00340 0.00120 3.49628 X16 -0.63976 -0.00036 0.00000 -0.01355 -0.01833 -0.65809 Y16 -4.99779 0.00036 0.00000 0.03076 0.02514 -4.97265 Z16 3.31872 -0.00016 0.00000 0.01910 0.01697 3.33570 X17 -1.70524 -0.00014 0.00000 -0.01435 -0.01879 -1.72403 Y17 -1.90629 -0.00065 0.00000 0.03602 0.03025 -1.87604 Z17 4.09194 -0.00046 0.00000 -0.01157 -0.01262 4.07932 X18 5.51868 0.00017 0.00000 0.02480 0.02082 5.53951 Y18 -2.30940 -0.00112 0.00000 -0.00365 -0.00838 -2.31778 Z18 -1.18467 -0.00026 0.00000 -0.00288 -0.00338 -1.18805 X19 7.30706 -0.00048 0.00000 0.05127 0.04745 7.35451 Y19 -1.76842 0.00013 0.00000 0.01960 0.01493 -1.75349 Z19 -2.05778 0.00059 0.00000 0.06923 0.06912 -1.98866 X20 5.88555 -0.00040 0.00000 -0.02791 -0.03222 5.85333 Y20 -3.61750 0.00044 0.00000 -0.01939 -0.02476 -3.64226 Z20 0.36807 -0.00031 0.00000 -0.00635 -0.00733 0.36074 X21 4.32323 0.00076 0.00000 0.08011 0.07616 4.39940 Y21 -3.20059 0.00061 0.00000 0.01407 0.01006 -3.19053 Z21 -2.60425 0.00071 0.00000 -0.05668 -0.05763 -2.66188 X22 5.45207 0.00106 0.00000 0.00864 0.00481 5.45689 Y22 1.18069 -0.00079 0.00000 0.00922 0.00323 1.18391 Z22 2.17573 -0.00032 0.00000 -0.03423 -0.03340 2.14233 X23 5.28984 -0.00009 0.00000 0.08685 0.08268 5.37252 Y23 -0.17954 0.00022 0.00000 0.00054 -0.00604 -0.18558 Z23 3.72165 -0.00063 0.00000 -0.03579 -0.03550 3.68615 X24 7.45820 -0.00084 0.00000 -0.01557 -0.01930 7.43889 Y24 1.50632 0.00044 0.00000 0.07714 0.07104 1.57736 Z24 1.80259 -0.00079 0.00000 -0.09408 -0.09290 1.70969 X25 4.55981 -0.00027 0.00000 -0.03498 -0.03862 4.52119 Y25 2.95423 -0.00021 0.00000 -0.01950 -0.02558 2.92865 Z25 2.70489 -0.00065 0.00000 -0.01489 -0.01348 2.69140 X26 -1.92872 0.00004 0.00000 0.03563 0.03252 -1.89620 Y26 2.79037 0.00053 0.00000 0.02904 0.02601 2.81639 Z26 -2.99889 -0.00032 0.00000 0.00855 0.00928 -2.98961 X27 -3.88155 0.00051 0.00000 0.04192 0.03888 -3.84267 Y27 2.81397 -0.00020 0.00000 0.03109 0.02858 2.84255 Z27 -3.66234 0.00027 0.00000 -0.00661 -0.00605 -3.66839 X28 -0.90862 -0.00033 0.00000 0.04054 0.03773 -0.87088 Y28 4.42724 -0.00038 0.00000 0.03469 0.03179 4.45903 Z28 -3.72532 0.00035 0.00000 0.03257 0.03403 -3.69128 X29 -0.97458 -0.00024 0.00000 0.04100 0.03773 -0.93684 Y29 1.10050 0.00062 0.00000 0.03467 0.03177 1.13227 Z29 -3.66280 0.00020 0.00000 0.00675 0.00694 -3.65587 X30 -2.91699 0.00027 0.00000 -0.01080 -0.01391 -2.93090 Y30 5.54271 0.00050 0.00000 0.00089 -0.00346 5.53924 Z30 0.82047 0.00030 0.00000 0.01152 0.01319 0.83367 X31 -3.02074 0.00003 0.00000 -0.04583 -0.04914 -3.06988 Y31 5.55052 -0.00017 0.00000 -0.01563 -0.02075 5.52977 Z31 2.87804 -0.00074 0.00000 0.00804 0.00970 2.88773 X32 -1.69643 -0.00026 0.00000 0.00980 0.00696 -1.68947 Y32 7.06612 -0.00064 0.00000 -0.00453 -0.00882 7.05731 Z32 0.16863 0.00021 0.00000 0.04241 0.04479 0.21342 X33 -4.80878 0.00055 0.00000 0.00552 0.00252 -4.80626 Y33 5.74629 -0.00019 0.00000 0.01206 0.00828 5.75457 Z33 0.02219 0.00009 0.00000 -0.02100 -0.01942 0.00277 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.092901 0.001800 NO RMS Displacement 0.029941 0.001200 NO Predicted change in Energy=-5.062157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984474 1.558829 -0.054452 2 6 0 2.235938 0.067525 -0.133662 3 8 0 0.132320 -1.169086 -0.422284 4 8 0 -2.085275 -0.539226 -0.228193 5 8 0 -1.882281 0.612359 0.573560 6 8 0 0.860408 -0.485667 0.522367 7 8 0 1.923649 0.871273 -1.060834 8 8 0 0.224327 1.544235 0.515438 9 6 0 -1.150372 -1.553347 0.090129 10 6 0 -1.565183 -2.713399 -0.798647 11 1 0 -0.921457 -3.572388 -0.606459 12 1 0 -2.600459 -2.979429 -0.584232 13 1 0 -1.480903 -2.427050 -1.848053 14 6 0 -1.117353 -1.882479 1.568978 15 1 0 -2.091934 -2.284658 1.850151 16 1 0 -0.348246 -2.631411 1.765175 17 1 0 -0.912317 -0.992756 2.158685 18 6 0 2.931380 -1.226519 -0.628691 19 1 0 3.891841 -0.927908 -1.052354 20 1 0 3.097448 -1.927400 0.190894 21 1 0 2.328060 -1.688355 -1.408606 22 6 0 2.887660 0.626501 1.133670 23 1 0 2.843015 -0.098202 1.950628 24 1 0 3.936493 0.834701 0.904728 25 1 0 2.392511 1.549776 1.424230 26 6 0 -1.003426 1.490368 -1.582034 27 1 0 -2.033452 1.504214 -1.941231 28 1 0 -0.460852 2.359615 -1.953343 29 1 0 -0.495756 0.599170 -1.934601 30 6 0 -1.550967 2.931242 0.441157 31 1 0 -1.624513 2.926227 1.528123 32 1 0 -0.894028 3.734566 0.112936 33 1 0 -2.543364 3.045189 0.001463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.549833 0.000000 3 O 2.970530 2.457176 0.000000 4 O 2.375666 4.364627 2.313466 0.000000 5 O 1.447848 4.213874 2.867729 1.417802 0.000000 6 O 2.813587 1.621258 1.374605 3.040273 2.954763 7 O 3.153208 1.266168 2.789206 4.330621 4.150107 8 O 1.336483 2.578484 2.872263 3.198134 2.304251 9 C 3.119947 3.760904 1.433709 1.415561 2.336595 10 C 4.375270 4.756497 2.325526 2.307150 3.611671 11 H 5.161209 4.841657 2.630633 3.270723 4.452834 12 H 4.846428 5.733906 3.282020 2.519279 3.841510 13 H 4.398941 4.793427 2.493548 2.559900 3.906830 14 C 3.807333 4.236279 2.456774 2.443568 2.792882 15 H 4.430167 5.310250 3.369832 2.714054 3.172751 16 H 4.612368 4.191401 2.674755 3.371650 3.780906 17 H 3.378427 4.036156 2.789939 2.697908 2.455575 18 C 4.839610 1.550240 2.807247 5.079331 5.291333 19 H 5.564002 2.139369 3.819575 6.046175 6.193263 20 H 5.373647 2.197103 3.121380 5.381755 5.603081 21 H 4.832269 2.171885 2.462467 4.710775 5.191266 22 C 4.156235 1.530793 3.638272 5.286178 4.802735 23 H 4.627717 2.177217 3.758373 5.406460 4.972890 24 H 5.065600 2.135112 4.499761 6.279560 5.832430 25 H 3.686544 2.156063 3.988769 5.210086 4.458277 26 C 1.529233 3.823053 3.115707 2.668808 2.487945 27 H 2.159461 4.853768 3.760891 2.666990 2.672532 28 H 2.126317 3.979647 3.892008 3.744085 3.385056 29 H 2.166738 3.314842 2.410044 2.595062 2.865920 30 C 1.565266 4.782461 4.515714 3.574586 2.346171 31 H 2.187229 5.082990 4.864374 3.912329 2.516272 32 H 2.184040 4.827492 5.038418 4.449803 3.307113 33 H 2.154653 5.632625 5.009886 3.620859 2.585147 6 7 8 9 10 6 O 0.000000 7 O 2.340576 0.000000 8 O 2.127240 2.413546 0.000000 9 C 2.317327 4.080821 3.415508 0.000000 10 C 3.548431 5.009049 4.801731 1.519116 0.000000 11 H 3.738601 5.295962 5.362025 2.148061 1.090497 12 H 4.406927 5.960085 5.445386 2.142715 1.090203 13 H 3.856111 4.805167 4.925952 2.151548 1.091032 14 C 2.637806 4.873065 3.827849 1.515392 2.548849 15 H 3.703471 5.878660 4.669791 2.125801 2.734486 16 H 2.758556 5.041491 4.396101 2.147418 2.839162 17 H 2.465203 4.677885 3.229326 2.156352 3.483197 18 C 2.482483 2.367066 4.039089 4.157429 4.739069 19 H 3.444548 2.666628 4.692560 5.207720 5.747300 20 H 2.681943 3.282864 4.518009 4.265448 4.830851 21 H 2.707235 2.614611 4.310137 3.789976 4.071868 22 C 2.391727 2.409373 2.884058 4.705998 5.892079 23 H 2.474023 3.294544 3.408063 4.639616 5.816354 24 H 3.369254 2.813594 3.799363 5.678251 6.764535 25 H 2.702540 2.618346 2.350947 4.895019 6.227293 26 C 3.436145 3.036889 2.430981 3.475906 4.312878 27 H 4.289915 4.102970 3.336823 3.775571 4.394660 28 H 3.996310 2.949166 2.688716 4.467940 5.318679 29 H 3.008778 2.586703 2.722932 3.026778 3.661582 30 C 4.182892 4.309571 2.254101 4.516108 5.779211 31 H 4.339055 4.849225 2.520643 4.728553 6.101046 32 H 4.588687 4.185150 2.492042 5.294172 6.546578 33 H 4.931931 5.080216 3.190164 4.805707 5.895621 11 12 13 14 15 11 H 0.000000 12 H 1.780771 0.000000 13 H 1.779420 1.776449 0.000000 14 C 2.761647 2.835351 3.479199 0.000000 15 H 3.010514 2.582155 3.751046 1.091152 0.000000 16 H 2.615082 3.273117 3.792109 1.091292 1.779861 17 H 3.781614 3.784216 4.293534 1.086923 1.776429 18 C 4.510870 5.803095 4.732479 4.653201 5.700701 19 H 5.509985 6.824796 5.634442 5.733639 6.787552 20 H 4.415128 5.845831 5.036691 4.434601 5.459895 21 H 3.840883 5.161081 3.904738 4.557913 5.523714 22 C 5.930269 6.787737 6.107306 4.746010 5.812448 23 H 5.725374 6.660209 6.208846 4.360483 5.398555 24 H 6.730958 7.713386 6.896738 5.776301 6.853186 25 H 6.429824 7.034014 6.444091 4.911260 5.915618 26 C 5.156546 4.850279 3.955365 4.617137 5.216854 27 H 5.365636 4.718686 3.970999 4.962912 5.360368 28 H 6.100403 5.912510 4.895279 5.552756 6.220632 29 H 4.398532 4.365735 3.183711 4.338207 5.018824 30 C 6.617476 6.090064 5.827236 4.963055 5.429873 31 H 6.876244 6.347542 6.330621 4.835549 5.241709 32 H 7.342334 6.962448 6.492720 5.806990 6.378398 33 H 6.840503 6.053289 5.873238 5.364002 5.659391 16 17 18 19 20 16 H 0.000000 17 H 1.777137 0.000000 18 C 4.296540 4.753747 0.000000 19 H 5.368308 5.778833 1.091396 0.000000 20 H 3.853154 4.563329 1.091116 1.782053 0.000000 21 H 4.257329 4.869237 1.088832 1.774995 1.790950 22 C 4.635070 4.255875 2.557637 2.864135 2.730429 23 H 4.078686 3.866009 2.816699 3.287302 2.550954 24 H 5.577928 5.331319 2.758669 2.634190 2.973677 25 H 5.011019 4.233884 3.494664 3.810561 3.756169 26 C 5.349965 4.490789 4.875759 5.485640 5.625085 27 H 5.803513 4.929616 5.816289 6.466407 6.530549 28 H 6.224981 5.324564 5.110997 5.528609 5.969736 29 H 4.913935 4.411660 4.096804 4.728777 4.879796 30 C 5.843172 4.330766 6.206688 6.837234 6.728803 31 H 5.707223 4.032773 6.530950 7.207176 6.902376 32 H 6.599503 5.151019 6.308416 6.782411 6.927901 33 H 6.336640 4.859930 6.972618 7.635960 7.522053 21 22 23 24 25 21 H 0.000000 22 C 3.483516 0.000000 23 H 3.752096 1.092981 0.000000 24 H 3.782114 1.093532 1.777614 0.000000 25 H 4.302860 1.087214 1.787703 1.779071 0.000000 26 C 4.607944 4.823056 5.458787 5.569262 4.535806 27 H 5.431296 5.868794 6.441602 6.647403 5.560355 28 H 4.945789 4.872973 5.674274 5.461737 4.495054 29 H 3.671972 4.567553 5.169983 5.268975 4.530726 30 C 6.309449 5.049041 5.546450 5.892588 4.292539 31 H 6.748450 5.079768 5.411514 5.973934 4.247574 32 H 6.488838 5.000313 5.659745 5.689471 4.158622 33 H 6.937255 6.052104 6.534005 6.905844 5.350082 26 27 28 29 30 26 C 0.000000 27 H 1.090948 0.000000 28 H 1.089884 1.790231 0.000000 29 H 1.084557 1.784281 1.760891 0.000000 30 C 2.543466 2.818682 2.692347 3.492313 0.000000 31 H 3.481454 3.771706 3.714264 4.322007 1.089463 32 H 2.814484 3.239191 2.519452 3.765865 1.088406 33 H 2.701174 2.531535 2.937369 3.731494 1.091406 31 32 33 31 H 0.000000 32 H 1.785994 0.000000 33 H 1.785813 1.791083 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000804 1.550177 -0.060517 2 6 0 2.238853 0.100493 -0.126461 3 8 0 0.152336 -1.163781 -0.419330 4 8 0 -2.073829 -0.562275 -0.233583 5 8 0 -1.888320 0.593405 0.566512 6 8 0 0.868484 -0.469158 0.526274 7 8 0 1.919189 0.898320 -1.056229 8 8 0 0.206243 1.552331 0.513259 9 6 0 -1.126925 -1.563596 0.089749 10 6 0 -1.523843 -2.730651 -0.798029 11 1 0 -0.869689 -3.580866 -0.602070 12 1 0 -2.556279 -3.009628 -0.586392 13 1 0 -1.439892 -2.445289 -1.847730 14 6 0 -1.094417 -1.889381 1.569350 15 1 0 -2.064618 -2.303579 1.848211 16 1 0 -0.316329 -2.627918 1.769498 17 1 0 -0.902798 -0.995929 2.157931 18 6 0 2.952554 -1.185415 -0.616680 19 1 0 3.910435 -0.875237 -1.037869 20 1 0 3.125029 -1.882485 0.204829 21 1 0 2.357769 -1.656540 -1.397595 22 6 0 2.879212 0.670327 1.141828 23 1 0 2.841307 -0.053293 1.960085 24 1 0 3.925997 0.891626 0.915822 25 1 0 2.371236 1.587689 1.428959 26 6 0 -1.013951 1.478488 -1.588012 27 1 0 -2.042908 1.478311 -1.950524 28 1 0 -0.481465 2.353952 -1.959321 29 1 0 -0.493671 0.593243 -1.937175 30 6 0 -1.586582 2.916115 0.430537 31 1 0 -1.663557 2.912276 1.517271 32 1 0 -0.939029 3.727225 0.102813 33 1 0 -2.578949 3.016358 -0.012551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7383800 0.6096829 0.4267439 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.7737372818 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.7495891372 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.739902139 A.U. after 22 cycles Convg = 0.4781D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913048 0.000525610 -0.000053014 2 6 0.000312206 0.001199795 -0.000849967 3 8 -0.000050310 0.000436479 0.000705957 4 8 0.000257553 0.000359286 0.000702389 5 8 0.000098728 -0.000516548 -0.000913312 6 8 0.000144665 -0.000690599 -0.000976073 7 8 0.000302225 -0.001289267 0.001106794 8 8 -0.001957424 0.000310471 0.000602431 9 6 -0.000232396 -0.000771487 -0.000244778 10 6 -0.000116607 -0.000057423 0.000080720 11 1 -0.000079647 0.000228917 0.000051337 12 1 0.000159326 0.000108600 -0.000030772 13 1 0.000018782 -0.000088246 0.000244831 14 6 -0.000037393 0.000137774 0.000041359 15 1 0.000108558 0.000074565 -0.000105073 16 1 -0.000142676 0.000122644 -0.000030726 17 1 -0.000048995 -0.000143019 -0.000173117 18 6 0.000437637 -0.000496152 -0.000414111 19 1 -0.000521622 -0.000076289 0.000467691 20 1 -0.000153170 0.000215125 -0.000318451 21 1 0.000144015 0.000370494 0.000601813 22 6 0.000716114 -0.000214006 0.000133624 23 1 0.000093211 0.000430406 -0.000583931 24 1 -0.000924073 0.000055538 -0.000171493 25 1 0.000099069 -0.000322786 -0.000198635 26 6 0.000017537 0.000198029 0.000000867 27 1 0.000197892 -0.000022674 0.000077915 28 1 -0.000068762 -0.000098997 0.000159003 29 1 0.000198115 0.000188465 0.000096008 30 6 0.000047261 0.000137260 0.000087463 31 1 -0.000043187 -0.000060471 -0.000310088 32 1 -0.000142339 -0.000241355 0.000151608 33 1 0.000252661 -0.000010141 0.000061733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957424 RMS 0.000450363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.17708 0.00039 0.00083 0.00119 0.00146 Eigenvalues --- 0.00163 0.00194 0.00235 0.00262 0.00297 Eigenvalues --- 0.00373 0.00436 0.00547 0.00672 0.00878 Eigenvalues --- 0.01122 0.01283 0.01370 0.01662 0.01933 Eigenvalues --- 0.02179 0.02841 0.03380 0.03968 0.04312 Eigenvalues --- 0.04737 0.05371 0.05393 0.05621 0.05709 Eigenvalues --- 0.05794 0.05994 0.06060 0.06483 0.06973 Eigenvalues --- 0.07428 0.08192 0.08921 0.09287 0.09453 Eigenvalues --- 0.10050 0.10423 0.10483 0.10566 0.10673 Eigenvalues --- 0.10940 0.11142 0.11775 0.12028 0.12513 Eigenvalues --- 0.12658 0.13605 0.14311 0.16595 0.18775 Eigenvalues --- 0.18816 0.19598 0.19949 0.21268 0.21767 Eigenvalues --- 0.22739 0.23587 0.28190 0.30189 0.33891 Eigenvalues --- 0.37967 0.42231 0.46224 0.47327 0.51835 Eigenvalues --- 0.55258 0.56084 0.60160 0.62156 0.63520 Eigenvalues --- 0.65804 0.69009 0.70607 0.76773 0.78745 Eigenvalues --- 0.80336 0.81005 0.83245 0.84171 0.85220 Eigenvalues --- 0.85929 0.86619 0.86933 0.88163 0.88857 Eigenvalues --- 0.89914 0.90376 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50774 -0.47985 -0.31992 -0.31803 0.26694 Y2 Z8 Y6 Z3 Z7 1 0.25618 0.20796 0.20629 0.12249 -0.11647 RFO step: Lambda0=2.876571789D-06 Lambda=-3.58541255D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 TrRot= -0.003728 -0.004074 -0.002058 0.747725 -0.000722 -0.747514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.86039 0.00091 0.00000 -0.01466 -0.01896 -1.87934 Y1 2.94576 0.00053 0.00000 -0.00311 -0.00754 2.93822 Z1 -0.10290 -0.00005 0.00000 0.01230 0.01069 -0.09221 X2 4.22531 0.00031 0.00000 -0.02145 -0.02507 4.20024 Y2 0.12760 0.00120 0.00000 -0.01474 -0.01780 0.10980 Z2 -0.25258 -0.00085 0.00000 -0.00571 -0.00549 -0.25807 X3 0.25005 -0.00005 0.00000 0.01057 0.00773 0.25778 Y3 -2.20925 0.00044 0.00000 -0.00276 -0.00638 -2.21563 Z3 -0.79800 0.00071 0.00000 -0.00538 -0.00839 -0.80639 X4 -3.94060 0.00026 0.00000 0.00498 0.00173 -3.93887 Y4 -1.01899 0.00036 0.00000 -0.00977 -0.01444 -1.03343 Z4 -0.43122 0.00070 0.00000 -0.05093 -0.05558 -0.48680 X5 -3.55700 0.00010 0.00000 -0.06187 -0.06639 -3.62339 Y5 1.15719 -0.00052 0.00000 -0.00010 -0.00545 1.15174 Z5 1.08387 -0.00091 0.00000 -0.04743 -0.05084 1.03303 X6 1.62594 0.00014 0.00000 0.02926 0.02521 1.65115 Y6 -0.91778 -0.00069 0.00000 -0.02333 -0.02754 -0.94532 Z6 0.98713 -0.00098 0.00000 -0.00145 -0.00309 0.98404 X7 3.63517 0.00030 0.00000 -0.02210 -0.02510 3.61007 Y7 1.64647 -0.00129 0.00000 -0.02142 -0.02375 1.62272 Z7 -2.00468 0.00111 0.00000 -0.01354 -0.01289 -2.01757 X8 0.42392 -0.00196 0.00000 -0.03687 -0.04176 0.38216 Y8 2.91818 0.00031 0.00000 -0.04343 -0.04793 2.87026 Z8 0.97404 0.00060 0.00000 0.05954 0.05910 1.03314 X9 -2.17389 -0.00023 0.00000 0.00411 0.00091 -2.17297 Y9 -2.93540 -0.00077 0.00000 0.00624 0.00163 -2.93377 Z9 0.17032 -0.00024 0.00000 -0.00596 -0.01060 0.15972 X10 -2.95777 -0.00012 0.00000 0.02126 0.01940 -2.93836 Y10 -5.12758 -0.00006 0.00000 -0.02286 -0.02682 -5.15440 Z10 -1.50922 0.00008 0.00000 0.02344 0.01731 -1.49192 X11 -1.74130 -0.00008 0.00000 0.02484 0.02311 -1.71819 Y11 -6.75084 0.00023 0.00000 -0.01262 -0.01652 -6.76735 Z11 -1.14604 0.00005 0.00000 0.05706 0.05078 -1.09527 X12 -4.91416 0.00016 0.00000 0.02047 0.01850 -4.89565 Y12 -5.63030 0.00011 0.00000 -0.02122 -0.02579 -5.65610 Z12 -1.10404 -0.00003 0.00000 0.01985 0.01243 -1.09161 X13 -2.79850 0.00002 0.00000 0.03161 0.03070 -2.76780 Y13 -4.58646 -0.00009 0.00000 -0.05435 -0.05730 -4.64376 Z13 -3.49231 0.00024 0.00000 0.01571 0.00991 -3.48240 X14 -2.11149 -0.00004 0.00000 -0.01124 -0.01580 -2.12730 Y14 -3.55737 0.00014 0.00000 0.04811 0.04213 -3.51524 Z14 2.96494 0.00004 0.00000 0.00345 -0.00145 2.96349 X15 -3.95318 0.00011 0.00000 -0.01653 -0.02121 -3.97439 Y15 -4.31738 0.00007 0.00000 0.06151 0.05489 -4.26249 Z15 3.49628 -0.00011 0.00000 0.00348 -0.00277 3.49351 X16 -0.65809 -0.00014 0.00000 -0.01789 -0.02236 -0.68045 Y16 -4.97265 0.00012 0.00000 0.04907 0.04320 -4.92944 Z16 3.33570 -0.00003 0.00000 0.03190 0.02707 3.36277 X17 -1.72403 -0.00005 0.00000 -0.01351 -0.01900 -1.74303 Y17 -1.87604 -0.00014 0.00000 0.06295 0.05651 -1.81952 Z17 4.07932 -0.00017 0.00000 -0.01858 -0.02244 4.05688 X18 5.53951 0.00044 0.00000 -0.00239 -0.00499 5.53451 Y18 -2.31778 -0.00050 0.00000 -0.01076 -0.01309 -2.33087 Z18 -1.18805 -0.00041 0.00000 -0.00814 -0.00841 -1.19646 X19 7.35451 -0.00052 0.00000 -0.01436 -0.01666 7.33786 Y19 -1.75349 -0.00008 0.00000 0.00282 0.00128 -1.75221 Z19 -1.98866 0.00047 0.00000 -0.01914 -0.01817 -2.00683 X20 5.85333 -0.00015 0.00000 0.01513 0.01198 5.86531 Y20 -3.64226 0.00022 0.00000 -0.00174 -0.00476 -3.64701 Z20 0.36074 -0.00032 0.00000 -0.00599 -0.00672 0.35401 X21 4.39940 0.00014 0.00000 -0.01031 -0.01196 4.38744 Y21 -3.19053 0.00037 0.00000 -0.02130 -0.02315 -3.21368 Z21 -2.66188 0.00060 0.00000 0.00721 0.00590 -2.65598 X22 5.45689 0.00072 0.00000 0.00928 0.00418 5.46107 Y22 1.18391 -0.00021 0.00000 0.00463 0.00067 1.18459 Z22 2.14233 0.00013 0.00000 -0.02846 -0.02704 2.11528 X23 5.37252 0.00009 0.00000 0.06157 0.05594 5.42846 Y23 -0.18558 0.00043 0.00000 0.00446 -0.00027 -0.18585 Z23 3.68615 -0.00058 0.00000 -0.02530 -0.02457 3.66159 X24 7.43889 -0.00092 0.00000 -0.00677 -0.01171 7.42718 Y24 1.57736 0.00006 0.00000 0.03769 0.03438 1.61174 Z24 1.70969 -0.00017 0.00000 -0.07167 -0.06900 1.64069 X25 4.52119 0.00010 0.00000 -0.00897 -0.01473 4.50646 Y25 2.92865 -0.00032 0.00000 -0.00981 -0.01425 2.91440 Z25 2.69140 -0.00020 0.00000 -0.01420 -0.01244 2.67896 X26 -1.89620 0.00002 0.00000 0.03650 0.03375 -1.86245 Y26 2.81639 0.00020 0.00000 0.03426 0.03125 2.84764 Z26 -2.98961 0.00000 0.00000 0.00959 0.00795 -2.98166 X27 -3.84267 0.00020 0.00000 0.04770 0.04532 -3.79735 Y27 2.84255 -0.00002 0.00000 0.04785 0.04479 2.88734 Z27 -3.66839 0.00008 0.00000 -0.02224 -0.02489 -3.69329 X28 -0.87088 -0.00007 0.00000 0.05433 0.05159 -0.81930 Y28 4.45903 -0.00010 0.00000 0.03908 0.03663 4.49565 Z28 -3.69128 0.00016 0.00000 0.04662 0.04634 -3.64494 X29 -0.93684 0.00020 0.00000 0.04473 0.04268 -0.89416 Y29 1.13227 0.00019 0.00000 0.03996 0.03749 1.16976 Z29 -3.65587 0.00010 0.00000 0.00729 0.00534 -3.65053 X30 -2.93090 0.00005 0.00000 -0.00999 -0.01534 -2.94624 Y30 5.53924 0.00014 0.00000 -0.00715 -0.01226 5.52698 Z30 0.83367 0.00009 0.00000 0.02691 0.02601 0.85967 X31 -3.06988 -0.00004 0.00000 -0.05489 -0.06132 -3.13120 Y31 5.52977 -0.00006 0.00000 -0.03653 -0.04269 5.48708 Z31 2.88773 -0.00031 0.00000 0.02413 0.02312 2.91085 X32 -1.68947 -0.00014 0.00000 0.01986 0.01450 -1.67497 Y32 7.05731 -0.00024 0.00000 -0.01107 -0.01564 7.04166 Z32 0.21342 0.00015 0.00000 0.07557 0.07609 0.28950 X33 -4.80626 0.00025 0.00000 0.01006 0.00512 -4.80114 Y33 5.75457 -0.00001 0.00000 0.02359 0.01851 5.77308 Z33 0.00277 0.00006 0.00000 -0.01149 -0.01325 -0.01049 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.076086 0.001800 NO RMS Displacement 0.029899 0.001200 NO Predicted change in Energy=-1.553640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994505 1.554840 -0.048795 2 6 0 2.222672 0.058104 -0.136567 3 8 0 0.136412 -1.172463 -0.426721 4 8 0 -2.084363 -0.546866 -0.257602 5 8 0 -1.917413 0.609475 0.546656 6 8 0 0.873749 -0.500239 0.520731 7 8 0 1.910367 0.858706 -1.067652 8 8 0 0.202231 1.518874 0.546714 9 6 0 -1.149889 -1.552485 0.084520 10 6 0 -1.554915 -2.727592 -0.789489 11 1 0 -0.909228 -3.581130 -0.579589 12 1 0 -2.590667 -2.993077 -0.577654 13 1 0 -1.464656 -2.457369 -1.842807 14 6 0 -1.125717 -1.860182 1.568209 15 1 0 -2.103157 -2.255613 1.848687 16 1 0 -0.360079 -2.608549 1.779499 17 1 0 -0.922373 -0.962850 2.146808 18 6 0 2.928738 -1.233444 -0.633139 19 1 0 3.883027 -0.927232 -1.061968 20 1 0 3.103788 -1.929917 0.187336 21 1 0 2.321732 -1.700606 -1.405485 22 6 0 2.889873 0.626856 1.119360 23 1 0 2.872615 -0.098345 1.937628 24 1 0 3.930296 0.852894 0.868217 25 1 0 2.384715 1.542235 1.417646 26 6 0 -0.985567 1.506907 -1.577829 27 1 0 -2.009470 1.527915 -1.954403 28 1 0 -0.433553 2.378997 -1.928820 29 1 0 -0.473168 0.619009 -1.931778 30 6 0 -1.559084 2.924752 0.454918 31 1 0 -1.656962 2.903637 1.540356 32 1 0 -0.886356 3.726288 0.153199 33 1 0 -2.540653 3.054985 -0.005549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.549388 0.000000 3 O 2.976572 2.439460 0.000000 4 O 2.376669 4.350998 2.313399 0.000000 5 O 1.449150 4.232153 2.888073 1.418389 0.000000 6 O 2.835152 1.601056 1.375942 3.059151 3.003786 7 O 3.156097 1.267051 2.771886 4.311574 4.161731 8 O 1.337199 2.585132 2.862726 3.184763 2.306491 9 C 3.114063 3.743934 1.435394 1.414765 2.340243 10 C 4.381999 4.738837 2.326073 2.306249 3.612853 11 H 5.164029 4.821731 2.630287 3.269767 4.454889 12 H 4.848812 5.715986 3.282435 2.518477 3.833501 13 H 4.420107 4.778624 2.493934 2.558698 3.914085 14 C 3.780780 4.218743 2.458796 2.444870 2.787394 15 H 4.398761 5.292195 3.371405 2.712310 3.152541 16 H 4.591183 4.177673 2.678853 3.372458 3.781649 17 H 3.341353 4.018390 2.790702 2.702675 2.454139 18 C 4.848487 1.553450 2.800609 5.073815 5.317279 19 H 5.565744 2.141034 3.807991 6.033359 6.212427 20 H 5.384727 2.198523 3.123479 5.387736 5.638269 21 H 4.841070 2.170950 2.452047 4.697065 5.207464 22 C 4.161026 1.531663 3.634482 5.293078 4.841312 23 H 4.651185 2.179263 3.772358 5.439838 5.037875 24 H 5.058389 2.134774 4.491379 6.277174 5.861600 25 H 3.683713 2.155107 3.978208 5.209938 4.487424 26 C 1.529811 3.803823 3.124566 2.677374 2.487400 27 H 2.159217 4.834863 3.772355 2.681316 2.665952 28 H 2.128002 3.956545 3.897951 3.752174 3.385414 29 H 2.166378 3.287089 2.417882 2.599630 2.868548 30 C 1.564972 4.782176 4.520970 3.582699 2.344637 31 H 2.187123 5.095164 4.868283 3.914243 2.513653 32 H 2.183503 4.817219 5.037869 4.456885 3.306420 33 H 2.154734 5.629186 5.021492 3.639376 2.583384 6 7 8 9 10 6 O 0.000000 7 O 2.333296 0.000000 8 O 2.128011 2.441255 0.000000 9 C 2.322200 4.062820 3.387491 0.000000 10 C 3.546292 4.994706 4.785966 1.519478 0.000000 11 H 3.725802 5.282089 5.339844 2.148105 1.090640 12 H 4.407139 5.944379 5.424222 2.142340 1.090018 13 H 3.858084 4.794580 4.929384 2.152320 1.091167 14 C 2.635246 4.853650 3.771594 1.515453 2.548599 15 H 3.702267 5.857678 4.610499 2.124947 2.735564 16 H 2.748054 5.028225 4.344142 2.147563 2.835755 17 H 2.466615 4.655667 3.159745 2.156958 3.483715 18 C 2.468195 2.367060 4.049833 4.153555 4.728644 19 H 3.426807 2.661014 4.703142 5.199578 5.734697 20 H 2.669869 3.282631 4.521320 4.271626 4.826384 21 H 2.692181 2.614083 4.320696 3.780767 4.057406 22 C 2.386096 2.407532 2.889125 4.705327 5.886610 23 H 2.482858 3.297511 3.417747 4.661446 5.826932 24 H 3.360683 2.797809 3.800705 5.675236 6.756879 25 H 2.694286 2.620864 2.349959 4.883436 6.214786 26 C 3.448137 3.011125 2.434068 3.485726 4.344723 27 H 4.307278 4.074222 3.338755 3.792749 4.435423 28 H 3.999917 2.923500 2.696720 4.474732 5.350961 29 H 3.013586 2.546646 2.721918 3.039538 3.697937 30 C 4.201616 4.315536 2.255472 4.511130 5.787708 31 H 4.362398 4.869218 2.522201 4.715253 6.095026 32 H 4.593102 4.187501 2.492500 5.285794 6.556539 33 H 4.957291 5.075754 3.191871 4.813639 5.918145 11 12 13 14 15 11 H 0.000000 12 H 1.781305 0.000000 13 H 1.779623 1.776371 0.000000 14 C 2.760719 2.834477 3.479446 0.000000 15 H 3.013136 2.582373 3.751735 1.091065 0.000000 16 H 2.610129 3.267959 3.789993 1.091282 1.779796 17 H 3.780054 3.785198 4.294728 1.086891 1.776053 18 C 4.499387 5.793378 4.718390 4.655893 5.703005 19 H 5.499234 6.812561 5.616827 5.733737 6.787556 20 H 4.406697 5.843145 5.026964 4.449762 5.475257 21 H 3.828521 5.146596 3.885959 4.555570 5.520626 22 C 5.918340 6.783812 6.103180 4.744659 5.811274 23 H 5.724379 6.674847 6.218409 4.384883 5.424024 24 H 6.721436 7.707464 6.885710 5.780487 6.857601 25 H 6.409983 7.021731 6.437783 4.891037 5.894951 26 C 5.185598 4.881245 4.001903 4.610259 5.210238 27 H 5.403978 4.761575 4.023899 4.966791 5.365385 28 H 6.129421 5.944575 4.945807 5.538858 6.207797 29 H 4.433929 4.400525 3.233430 4.338447 5.021178 30 C 6.619594 6.095168 5.852836 4.931817 5.392104 31 H 6.863343 6.334747 6.342174 4.793431 5.187680 32 H 7.344104 6.970559 6.523503 5.767860 6.335490 33 H 6.857776 6.075266 5.909258 5.351414 5.641989 16 17 18 19 20 16 H 0.000000 17 H 1.777475 0.000000 18 C 4.304423 4.757351 0.000000 19 H 5.376310 5.778354 1.090104 0.000000 20 H 3.872195 4.580908 1.090365 1.781390 0.000000 21 H 4.261524 4.866958 1.087757 1.775881 1.789210 22 C 4.633122 4.256293 2.556067 2.856525 2.729746 23 H 4.095906 3.897827 2.810773 3.271935 2.543937 24 H 5.587427 5.336676 2.758621 2.626156 2.981736 25 H 4.989373 4.212357 3.493720 3.806795 3.753207 26 C 5.347884 4.469520 4.870703 5.467572 5.625868 27 H 5.811441 4.919920 5.810055 6.445595 6.533685 28 H 6.215516 5.293168 5.102305 5.505946 5.963022 29 H 4.919705 4.397604 4.085464 4.703601 4.876708 30 C 5.814598 4.287347 6.214098 6.837784 6.736600 31 H 5.667742 3.982101 6.547379 7.220743 6.917994 32 H 6.561401 5.095468 6.306522 6.773396 6.922071 33 H 6.325893 4.836782 6.978448 7.631365 7.533004 21 22 23 24 25 21 H 0.000000 22 C 3.480619 0.000000 23 H 3.747948 1.093515 0.000000 24 H 3.778566 1.093913 1.779658 0.000000 25 H 4.300006 1.087235 1.788835 1.779293 0.000000 26 C 4.610431 4.802953 5.460846 5.529609 4.509204 27 H 5.429914 5.853502 6.451928 6.610873 5.538933 28 H 4.950620 4.838033 5.658391 5.403293 4.454396 29 H 3.670023 4.540876 5.165381 5.223520 4.498720 30 C 6.317893 5.051241 5.565744 5.881896 4.288561 31 H 6.760698 5.102420 5.448559 5.989555 4.266571 32 H 6.494036 4.979946 5.651714 5.654006 4.131443 33 H 6.943936 6.054077 6.559184 6.890997 5.345386 26 27 28 29 30 26 C 0.000000 27 H 1.091158 0.000000 28 H 1.090163 1.791231 0.000000 29 H 1.084525 1.785173 1.760436 0.000000 30 C 2.543869 2.821140 2.692002 3.491702 0.000000 31 H 3.482054 3.772295 3.715798 4.321644 1.090046 32 H 2.816372 3.245954 2.520918 3.764709 1.089063 33 H 2.699426 2.532219 2.931860 3.730795 1.092002 31 32 33 31 H 0.000000 32 H 1.787398 0.000000 33 H 1.787075 1.792358 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033969 1.532074 -0.061406 2 6 0 2.227522 0.133098 -0.122207 3 8 0 0.181211 -1.161812 -0.416795 4 8 0 -2.058438 -0.602879 -0.263883 5 8 0 -1.931259 0.562600 0.534436 6 8 0 0.892338 -0.462100 0.530790 7 8 0 1.896518 0.918493 -1.059762 8 8 0 0.159832 1.535838 0.541028 9 6 0 -1.095934 -1.577716 0.089444 10 6 0 -1.460104 -2.769572 -0.779851 11 1 0 -0.790089 -3.601917 -0.561268 12 1 0 -2.488551 -3.065119 -0.572277 13 1 0 -1.371960 -2.502801 -1.834227 14 6 0 -1.071063 -1.875998 1.575043 15 1 0 -2.037689 -2.299265 1.852356 16 1 0 -0.284348 -2.599577 1.795068 17 1 0 -0.898353 -0.969599 2.149449 18 6 0 2.975254 -1.139281 -0.607136 19 1 0 3.922301 -0.806745 -1.032397 20 1 0 3.166554 -1.825394 0.218423 21 1 0 2.387167 -1.629070 -1.380102 22 6 0 2.869891 0.729036 1.134062 23 1 0 2.869859 0.008364 1.956503 24 1 0 3.904429 0.985069 0.887440 25 1 0 2.335516 1.630377 1.424072 26 6 0 -1.014711 1.475639 -1.590054 27 1 0 -2.036578 1.463423 -1.972500 28 1 0 -0.487337 2.362032 -1.943096 29 1 0 -0.473608 0.601665 -1.935847 30 6 0 -1.642696 2.887112 0.430997 31 1 0 -1.746186 2.869283 1.515972 32 1 0 -0.992815 3.706929 0.128322 33 1 0 -2.625070 2.984870 -0.035749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7395802 0.6094861 0.4268666 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9184337292 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.8942378163 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740054685 A.U. after 22 cycles Convg = 0.5900D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744826 0.000306190 0.000375666 2 6 0.000212236 0.000663388 -0.000164626 3 8 -0.000198737 0.000251223 0.000515510 4 8 0.000395273 0.000298049 0.000775372 5 8 0.000591329 -0.000270450 -0.001213761 6 8 -0.000131706 -0.000362197 -0.000596913 7 8 0.000338328 -0.000850357 0.000542778 8 8 -0.001784867 -0.000084740 -0.000100137 9 6 -0.000166973 -0.000389383 -0.000123964 10 6 -0.000004868 0.000015463 -0.000007305 11 1 -0.000137429 0.000313602 -0.000000317 12 1 0.000084082 0.000013097 -0.000019082 13 1 0.000010945 -0.000094600 0.000334386 14 6 0.000041197 0.000092983 -0.000060929 15 1 0.000065601 0.000064180 -0.000075899 16 1 -0.000171681 0.000153830 -0.000044793 17 1 -0.000031870 -0.000064878 -0.000255512 18 6 0.000145648 -0.000087880 -0.000023691 19 1 0.000001925 0.000075874 0.000057216 20 1 -0.000044050 0.000003505 0.000074424 21 1 0.000086555 0.000012077 -0.000071711 22 6 0.001004629 -0.000250513 0.000304346 23 1 0.000050305 0.000685182 -0.000829822 24 1 -0.001242709 -0.000130526 0.000070856 25 1 -0.000052316 -0.000279218 -0.000173240 26 6 0.000054282 0.000197710 0.000305638 27 1 0.000299326 0.000012338 0.000138571 28 1 -0.000188972 -0.000245991 0.000229089 29 1 0.000034746 0.000158206 0.000054359 30 6 -0.000103210 0.000279920 0.000097663 31 1 -0.000000318 0.000016067 -0.000696806 32 1 -0.000468039 -0.000537291 0.000276879 33 1 0.000566513 0.000035141 0.000305757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784867 RMS 0.000400948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.17706 0.00050 0.00086 0.00119 0.00145 Eigenvalues --- 0.00173 0.00195 0.00233 0.00264 0.00299 Eigenvalues --- 0.00373 0.00431 0.00547 0.00672 0.00879 Eigenvalues --- 0.01122 0.01283 0.01370 0.01662 0.01933 Eigenvalues --- 0.02178 0.02841 0.03380 0.03967 0.04314 Eigenvalues --- 0.04737 0.05371 0.05394 0.05622 0.05709 Eigenvalues --- 0.05794 0.05994 0.06059 0.06483 0.06976 Eigenvalues --- 0.07427 0.08190 0.08921 0.09287 0.09449 Eigenvalues --- 0.10052 0.10420 0.10483 0.10567 0.10675 Eigenvalues --- 0.10940 0.11142 0.11775 0.12029 0.12515 Eigenvalues --- 0.12657 0.13601 0.14311 0.16599 0.18777 Eigenvalues --- 0.18812 0.19597 0.19950 0.21270 0.21766 Eigenvalues --- 0.22738 0.23585 0.28185 0.30193 0.33887 Eigenvalues --- 0.37968 0.42233 0.46220 0.47325 0.51841 Eigenvalues --- 0.55264 0.56083 0.60161 0.62148 0.63514 Eigenvalues --- 0.65812 0.69004 0.70607 0.76773 0.78755 Eigenvalues --- 0.80330 0.80992 0.83240 0.84182 0.85220 Eigenvalues --- 0.85928 0.86618 0.86931 0.88164 0.88856 Eigenvalues --- 0.89913 0.90375 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50762 -0.47969 -0.32003 -0.31821 0.26678 Y2 Z8 Y6 Z3 Z7 1 0.25596 0.20806 0.20619 0.12269 -0.11684 RFO step: Lambda0=1.436892922D-06 Lambda=-2.04327853D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 TrRot= -0.003486 -0.005219 -0.003966 0.883651 -0.000517 -0.883604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.87934 0.00074 0.00000 -0.01585 -0.01945 -1.89879 Y1 2.93822 0.00031 0.00000 -0.00306 -0.00834 2.92988 Z1 -0.09221 0.00038 0.00000 0.01285 0.00943 -0.08278 X2 4.20024 0.00021 0.00000 -0.02235 -0.02575 4.17449 Y2 0.10980 0.00066 0.00000 -0.02093 -0.02584 0.08396 Z2 -0.25807 -0.00016 0.00000 -0.00953 -0.01209 -0.27017 X3 0.25778 -0.00020 0.00000 0.00771 0.00460 0.26238 Y3 -2.21563 0.00025 0.00000 -0.00694 -0.01182 -2.22745 Z3 -0.80639 0.00052 0.00000 -0.01573 -0.02050 -0.82688 X4 -3.93887 0.00040 0.00000 0.00558 0.00232 -3.93655 Y4 -1.03343 0.00030 0.00000 -0.00772 -0.01291 -1.04634 Z4 -0.48680 0.00078 0.00000 -0.04987 -0.05554 -0.54234 X5 -3.62339 0.00059 0.00000 -0.05666 -0.06053 -3.68391 Y5 1.15174 -0.00027 0.00000 -0.00068 -0.00647 1.14528 Z5 1.03303 -0.00121 0.00000 -0.04641 -0.05112 0.98191 X6 1.65115 -0.00013 0.00000 0.02850 0.02474 1.67589 Y6 -0.94532 -0.00036 0.00000 -0.02684 -0.03237 -0.97768 Z6 0.98404 -0.00060 0.00000 -0.01405 -0.01786 0.96618 X7 3.61007 0.00034 0.00000 -0.01463 -0.01752 3.59255 Y7 1.62272 -0.00085 0.00000 -0.03663 -0.04086 1.58185 Z7 -2.01757 0.00054 0.00000 -0.02865 -0.03081 -2.04838 X8 0.38216 -0.00178 0.00000 -0.03445 -0.03842 0.34374 Y8 2.87026 -0.00008 0.00000 -0.04854 -0.05418 2.81608 Z8 1.03314 -0.00010 0.00000 0.04725 0.04452 1.07766 X9 -2.17297 -0.00017 0.00000 0.00246 -0.00094 -2.17392 Y9 -2.93377 -0.00039 0.00000 0.00671 0.00133 -2.93244 Z9 0.15972 -0.00012 0.00000 -0.00918 -0.01503 0.14469 X10 -2.93836 0.00000 0.00000 0.01234 0.00957 -2.92879 Y10 -5.15440 0.00002 0.00000 -0.02247 -0.02724 -5.18164 Z10 -1.49192 -0.00001 0.00000 0.02474 0.01775 -1.47417 X11 -1.71819 -0.00014 0.00000 0.02382 0.02100 -1.69720 Y11 -6.76735 0.00031 0.00000 -0.00767 -0.01254 -6.77990 Z11 -1.09527 0.00000 0.00000 0.04754 0.04031 -1.05495 X12 -4.89565 0.00008 0.00000 0.01641 0.01354 -4.88211 Y12 -5.65610 0.00001 0.00000 -0.02843 -0.03345 -5.68955 Z12 -1.09161 -0.00002 0.00000 0.03494 0.02710 -1.06451 X13 -2.76780 0.00001 0.00000 0.00671 0.00458 -2.76322 Y13 -4.64376 -0.00009 0.00000 -0.05190 -0.05586 -4.69962 Z13 -3.48240 0.00033 0.00000 0.01712 0.01037 -3.47203 X14 -2.12730 0.00004 0.00000 -0.00698 -0.01127 -2.13857 Y14 -3.51524 0.00009 0.00000 0.05311 0.04660 -3.46863 Z14 2.96349 -0.00006 0.00000 0.00034 -0.00571 2.95778 X15 -3.97439 0.00007 0.00000 -0.01298 -0.01742 -3.99181 Y15 -4.26249 0.00006 0.00000 0.07269 0.06589 -4.19660 Z15 3.49351 -0.00008 0.00000 0.00666 -0.00029 3.49322 X16 -0.68045 -0.00017 0.00000 -0.01636 -0.02073 -0.70118 Y16 -4.92944 0.00015 0.00000 0.05187 0.04526 -4.88418 Z16 3.36277 -0.00004 0.00000 0.02860 0.02245 3.38522 X17 -1.74303 -0.00003 0.00000 -0.00302 -0.00774 -1.75077 Y17 -1.81952 -0.00006 0.00000 0.07050 0.06359 -1.75594 Z17 4.05688 -0.00026 0.00000 -0.02814 -0.03338 4.02350 X18 5.53451 0.00015 0.00000 0.01817 0.01518 5.54969 Y18 -2.33087 -0.00009 0.00000 -0.01319 -0.01767 -2.34854 Z18 -1.19646 -0.00002 0.00000 0.00547 0.00239 -1.19407 X19 7.33786 0.00000 0.00000 0.02362 0.02086 7.35872 Y19 -1.75221 0.00008 0.00000 0.01035 0.00626 -1.74595 Z19 -2.00683 0.00006 0.00000 0.03274 0.03049 -1.97634 X20 5.86531 -0.00004 0.00000 0.00850 0.00507 5.87038 Y20 -3.64701 0.00000 0.00000 -0.00830 -0.01339 -3.66040 Z20 0.35401 0.00007 0.00000 0.01176 0.00826 0.36228 X21 4.38744 0.00009 0.00000 0.04932 0.04687 4.43430 Y21 -3.21368 0.00001 0.00000 -0.02451 -0.02845 -3.24213 Z21 -2.65598 -0.00007 0.00000 -0.01349 -0.01730 -2.67328 X22 5.46107 0.00100 0.00000 -0.00537 -0.00959 5.45148 Y22 1.18459 -0.00025 0.00000 0.01119 0.00540 1.18998 Z22 2.11528 0.00030 0.00000 -0.03015 -0.03185 2.08344 X23 5.42846 0.00005 0.00000 0.02303 0.01836 5.44682 Y23 -0.18585 0.00069 0.00000 0.02534 0.01892 -0.16693 Z23 3.66159 -0.00083 0.00000 -0.01992 -0.02216 3.63942 X24 7.42718 -0.00124 0.00000 -0.01835 -0.02243 7.40475 Y24 1.61174 -0.00013 0.00000 0.02710 0.02160 1.63334 Z24 1.64069 0.00007 0.00000 -0.05624 -0.05712 1.58357 X25 4.50646 -0.00005 0.00000 -0.01836 -0.02285 4.48361 Y25 2.91440 -0.00028 0.00000 0.00505 -0.00101 2.91339 Z25 2.67896 -0.00017 0.00000 -0.03756 -0.03889 2.64008 X26 -1.86245 0.00005 0.00000 0.02494 0.02229 -1.84016 Y26 2.84764 0.00020 0.00000 0.03965 0.03553 2.88317 Z26 -2.98166 0.00031 0.00000 0.01219 0.00878 -2.97289 X27 -3.79735 0.00030 0.00000 0.03492 0.03251 -3.76484 Y27 2.88734 0.00001 0.00000 0.06152 0.05761 2.94495 Z27 -3.69329 0.00014 0.00000 -0.01374 -0.01777 -3.71105 X28 -0.81930 -0.00019 0.00000 0.04539 0.04287 -0.77643 Y28 4.49565 -0.00025 0.00000 0.04172 0.03790 4.53355 Z28 -3.64494 0.00023 0.00000 0.04938 0.04698 -3.59796 X29 -0.89416 0.00003 0.00000 0.02492 0.02257 -0.87158 Y29 1.16976 0.00016 0.00000 0.04303 0.03923 1.20899 Z29 -3.65053 0.00005 0.00000 0.00384 0.00007 -3.65046 X30 -2.94624 -0.00010 0.00000 -0.00612 -0.01016 -2.95640 Y30 5.52698 0.00028 0.00000 -0.00936 -0.01508 5.51190 Z30 0.85967 0.00010 0.00000 0.03797 0.03524 0.89491 X31 -3.13120 0.00000 0.00000 -0.03024 -0.03495 -3.16615 Y31 5.48708 0.00002 0.00000 -0.03842 -0.04496 5.44212 Z31 2.91085 -0.00070 0.00000 0.03443 0.03161 2.94246 X32 -1.67497 -0.00047 0.00000 0.01353 0.00959 -1.66538 Y32 7.04166 -0.00054 0.00000 -0.01231 -0.01776 7.02391 Z32 0.28950 0.00028 0.00000 0.07615 0.07445 0.36395 X33 -4.80114 0.00057 0.00000 0.00699 0.00323 -4.79791 Y33 5.77308 0.00004 0.00000 0.02054 0.01509 5.78818 Z33 -0.01049 0.00031 0.00000 0.02043 0.01720 0.00672 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.074447 0.001800 NO RMS Displacement 0.029815 0.001200 NO Predicted change in Energy=-1.011750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004796 1.550427 -0.043803 2 6 0 2.209044 0.044429 -0.142966 3 8 0 0.138845 -1.178717 -0.437568 4 8 0 -2.083135 -0.553699 -0.286994 5 8 0 -1.949442 0.606054 0.519603 6 8 0 0.886841 -0.517369 0.511282 7 8 0 1.901094 0.837081 -1.083954 8 8 0 0.181901 1.490204 0.570274 9 6 0 -1.150386 -1.551781 0.076568 10 6 0 -1.549848 -2.742005 -0.780099 11 1 0 -0.898117 -3.587768 -0.558257 12 1 0 -2.583501 -3.010779 -0.563313 13 1 0 -1.462231 -2.486930 -1.837317 14 6 0 -1.131681 -1.835522 1.565190 15 1 0 -2.112374 -2.220748 1.848533 16 1 0 -0.371050 -2.584598 1.791379 17 1 0 -0.926469 -0.929202 2.129146 18 6 0 2.936771 -1.242796 -0.631875 19 1 0 3.894067 -0.923918 -1.045834 20 1 0 3.106470 -1.937001 0.191709 21 1 0 2.346532 -1.715662 -1.414638 22 6 0 2.884797 0.629712 1.102507 23 1 0 2.882331 -0.088334 1.925899 24 1 0 3.918426 0.864324 0.837989 25 1 0 2.372622 1.541701 1.397068 26 6 0 -0.973773 1.525710 -1.573183 27 1 0 -1.992265 1.558399 -1.963804 28 1 0 -0.410869 2.399052 -1.903961 29 1 0 -0.461223 0.639770 -1.931740 30 6 0 -1.564459 2.916772 0.473566 31 1 0 -1.675457 2.879844 1.557082 32 1 0 -0.881280 3.716893 0.192595 33 1 0 -2.538942 3.062972 0.003556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.550581 0.000000 3 O 2.985162 2.422519 0.000000 4 O 2.376826 4.336046 2.313118 0.000000 5 O 1.449698 4.248226 2.909042 1.418978 0.000000 6 O 2.856954 1.578568 1.377387 3.075600 3.050680 7 O 3.167802 1.268301 2.754411 4.294589 4.177487 8 O 1.337522 2.590036 2.853198 3.169043 2.308010 9 C 3.107955 3.725836 1.437230 1.413635 2.343293 10 C 4.389098 4.722226 2.326560 2.305695 3.613640 11 H 5.164987 4.797892 2.625526 3.268551 4.455918 12 H 4.854565 5.699077 3.283814 2.522690 3.828344 13 H 4.441418 4.770415 2.496831 2.554683 3.919056 14 C 3.750948 4.196720 2.461030 2.445183 2.779079 15 H 4.362273 5.269890 3.373436 2.709314 3.127844 16 H 4.568146 4.160572 2.684157 3.372746 3.780079 17 H 3.297939 3.992730 2.790192 2.704924 2.448288 18 C 4.866608 1.557423 2.805397 5.078706 5.349695 19 H 5.579005 2.142934 3.812690 6.036542 6.240032 20 H 5.396307 2.200783 3.126945 5.392094 5.668941 21 H 4.876261 2.175769 2.473228 4.716321 5.252338 22 C 4.158205 1.533102 3.630771 5.292591 4.869313 23 H 4.655644 2.179712 3.781749 5.456126 5.079949 24 H 5.048406 2.134593 4.481773 6.268581 5.882172 25 H 3.671939 2.154133 3.969423 5.203896 4.508394 26 C 1.529894 3.790783 3.137111 2.684941 2.485448 27 H 2.159065 4.822712 3.789833 2.698316 2.660095 28 H 2.129107 3.938185 3.905500 3.758962 3.384629 29 H 2.165427 3.268710 2.428894 2.600030 2.867929 30 C 1.564543 4.782238 4.528183 3.590494 2.343022 31 H 2.186314 5.100891 4.872601 3.918678 2.514270 32 H 2.182822 4.811413 5.040313 4.462333 3.305333 33 H 2.154911 5.628183 5.035580 3.656841 2.578810 6 7 8 9 10 6 O 0.000000 7 O 2.325515 0.000000 8 O 2.128560 2.473594 0.000000 9 C 2.325786 4.045369 3.357441 0.000000 10 C 3.543180 4.981083 4.768024 1.519895 0.000000 11 H 3.709089 5.262246 5.312798 2.147530 1.090543 12 H 4.406260 5.932006 5.402899 2.142881 1.089805 13 H 3.861765 4.788378 4.931253 2.152837 1.091078 14 C 2.631099 4.833063 3.711577 1.515537 2.548912 15 H 3.699328 5.835899 4.546295 2.124334 2.738220 16 H 2.737586 5.013788 4.289623 2.148174 2.833168 17 H 2.464789 4.630213 3.084167 2.156576 3.484044 18 C 2.456678 2.367043 4.062483 4.159594 4.732795 19 H 3.410762 2.659795 4.713806 5.205815 5.745630 20 H 2.654098 3.282648 4.521300 4.275802 4.824287 21 H 2.697364 2.612330 4.347768 3.805127 4.078946 22 C 2.378481 2.406508 2.886064 4.700443 5.880370 23 H 2.483384 3.298247 3.409080 4.671671 5.831690 24 H 3.347584 2.786437 3.798028 5.666585 6.747284 25 H 2.689225 2.621888 2.342114 4.870825 6.202899 26 C 3.461365 2.996400 2.435416 3.496259 4.378839 27 H 4.327136 4.056190 3.339640 3.813804 4.482228 28 H 4.002869 2.908151 2.701707 4.480900 5.384311 29 H 3.020695 2.517581 2.719728 3.051417 3.734673 30 C 4.219433 4.331402 2.257039 4.505223 5.796003 31 H 4.381794 4.892818 2.520846 4.701800 6.089612 32 H 4.599650 4.202915 2.496225 5.276818 6.565857 33 H 4.981226 5.084407 3.193393 4.819685 5.940554 11 12 13 14 15 11 H 0.000000 12 H 1.781421 0.000000 13 H 1.779344 1.776163 0.000000 14 C 2.762959 2.831878 3.480036 0.000000 15 H 3.022549 2.581300 3.752204 1.091073 0.000000 16 H 2.608627 3.259009 3.790468 1.091254 1.779849 17 H 3.780332 3.785242 4.294926 1.087003 1.775727 18 C 4.495629 5.796885 4.727809 4.661622 5.709876 19 H 5.504440 6.822515 5.635546 5.736428 6.792383 20 H 4.395930 5.839421 5.029155 4.456307 5.482875 21 H 3.842645 5.167912 3.908988 4.581671 5.548445 22 C 5.903873 6.777198 6.103497 4.735351 5.801154 23 H 5.719166 6.679235 6.228184 4.392615 5.431413 24 H 6.705946 7.697735 6.880380 5.772484 6.849045 25 H 6.390030 7.009374 6.434066 4.869706 5.871544 26 C 5.213776 4.918414 4.050881 4.601326 5.200048 27 H 5.445710 4.815426 4.081865 4.971228 5.369384 28 H 6.155514 5.981968 4.998262 5.521431 6.190224 29 H 4.466476 4.438825 3.284385 4.336485 5.019893 30 C 6.619495 6.103231 5.877979 4.895227 5.346481 31 H 6.849009 6.326142 6.353714 4.746624 5.127561 32 H 7.343169 6.980725 6.553279 5.725035 6.285960 33 H 6.873157 6.100310 5.945548 5.330510 5.612806 16 17 18 19 20 16 H 0.000000 17 H 1.778458 0.000000 18 C 4.314426 4.758803 0.000000 19 H 5.385059 5.772182 1.090624 0.000000 20 H 3.882200 4.586275 1.090416 1.782739 0.000000 21 H 4.291718 4.887684 1.088440 1.777003 1.790767 22 C 4.626756 4.243813 2.552855 2.836857 2.732528 23 H 4.102916 3.905806 2.806770 3.248539 2.544646 24 H 5.586020 5.325112 2.750291 2.597535 2.987369 25 H 4.970871 4.186322 3.491175 3.789702 3.754036 26 C 5.345857 4.442530 4.882934 5.474909 5.635033 27 H 5.821869 4.906763 5.823756 6.453950 6.546843 28 H 6.204345 5.254433 5.107638 5.505541 5.963629 29 H 4.926083 4.378233 4.096348 4.711528 4.886432 30 C 5.781517 4.235504 6.227768 6.845070 6.742117 31 H 5.622855 3.923910 6.562038 7.229341 6.923371 32 H 6.521137 5.033733 6.313143 6.773091 6.918718 33 H 6.308020 4.801631 6.994773 7.640688 7.543594 21 22 23 24 25 21 H 0.000000 22 C 3.482316 0.000000 23 H 3.754259 1.092507 0.000000 24 H 3.768488 1.092429 1.778932 0.000000 25 H 4.303113 1.086652 1.787870 1.777897 0.000000 26 C 4.642850 4.780239 5.451445 5.494068 4.474484 27 H 5.463170 5.835277 6.450055 6.577845 5.508900 28 H 4.977306 4.799044 5.630283 5.349437 4.402234 29 H 3.701208 4.516924 5.156633 5.186824 4.463756 30 C 6.349852 5.042033 5.560025 5.865780 4.271333 31 H 6.791627 5.105453 5.451563 5.989235 4.266518 32 H 6.520324 4.953984 5.625732 5.620574 4.095130 33 H 6.979576 6.045279 6.558684 6.872258 5.327251 26 27 28 29 30 26 C 0.000000 27 H 1.091320 0.000000 28 H 1.090413 1.791952 0.000000 29 H 1.084509 1.785777 1.760222 0.000000 30 C 2.544238 2.822936 2.692849 3.491041 0.000000 31 H 3.482040 3.774020 3.716068 4.320206 1.089813 32 H 2.815637 3.247066 2.520622 3.762703 1.088977 33 H 2.701673 2.536356 2.933957 3.732854 1.091742 31 32 33 31 H 0.000000 32 H 1.786951 0.000000 33 H 1.786781 1.791980 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071339 1.511101 -0.062759 2 6 0 2.214923 0.167960 -0.118290 3 8 0 0.211623 -1.160798 -0.417939 4 8 0 -2.040256 -0.647003 -0.293170 5 8 0 -1.972441 0.526058 0.502334 6 8 0 0.916691 -0.453114 0.530353 7 8 0 1.876156 0.934601 -1.070176 8 8 0 0.111202 1.516897 0.562164 9 6 0 -1.061883 -1.593136 0.088908 10 6 0 -1.393129 -2.810517 -0.758642 11 1 0 -0.701765 -3.620110 -0.522301 12 1 0 -2.413908 -3.128819 -0.547999 13 1 0 -1.308753 -2.561990 -1.817682 14 6 0 -1.042591 -1.860601 1.580533 15 1 0 -2.005234 -2.291864 1.859406 16 1 0 -0.247369 -2.568106 1.821147 17 1 0 -0.888383 -0.939474 2.136698 18 6 0 3.010897 -1.085827 -0.587342 19 1 0 3.954707 -0.723314 -0.996326 20 1 0 3.207722 -1.762292 0.244922 21 1 0 2.452381 -1.595662 -1.370176 22 6 0 2.848946 0.799022 1.126772 23 1 0 2.875031 0.090073 1.957604 24 1 0 3.871855 1.082725 0.868761 25 1 0 2.288889 1.686971 1.407300 26 6 0 -1.025087 1.472610 -1.591470 27 1 0 -2.040310 1.450034 -1.991211 28 1 0 -0.503792 2.369827 -1.926513 29 1 0 -0.465379 0.610051 -1.936257 30 6 0 -1.703708 2.852655 0.435375 31 1 0 -1.822641 2.821073 1.518218 32 1 0 -1.059069 3.683304 0.151943 33 1 0 -2.679957 2.944858 -0.044559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7411793 0.6087488 0.4268138 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1241.0291346571 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1241.0048921983 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740143361 A.U. after 21 cycles Convg = 0.8133D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540348 0.000113730 0.000459969 2 6 0.000346418 0.000349162 0.000002656 3 8 -0.000073308 -0.000008664 0.000271097 4 8 0.000316937 0.000319387 0.000771999 5 8 0.000932511 -0.000105751 -0.001228903 6 8 -0.000305870 -0.000200480 -0.000117508 7 8 0.000412673 -0.000588518 0.000156545 8 8 -0.001558554 -0.000154778 -0.000468675 9 6 -0.000147016 -0.000275090 -0.000060728 10 6 0.000114116 0.000173188 0.000023530 11 1 -0.000129384 0.000247064 -0.000039067 12 1 -0.000019508 -0.000011735 0.000020220 13 1 0.000017601 -0.000061055 0.000276219 14 6 0.000068532 0.000116504 -0.000122054 15 1 0.000078863 0.000067558 -0.000088674 16 1 -0.000173243 0.000201019 -0.000069693 17 1 -0.000013921 -0.000115622 -0.000296274 18 6 0.000409488 -0.000092830 -0.000452914 19 1 -0.000400335 -0.000103417 0.000179227 20 1 -0.000047501 0.000076419 -0.000035365 21 1 -0.000030265 0.000258520 0.000407289 22 6 0.000424485 -0.000245894 0.000005103 23 1 0.000045986 0.000241767 -0.000295999 24 1 -0.000480432 -0.000025739 -0.000060973 25 1 -0.000190050 -0.000010729 -0.000024082 26 6 0.000063172 0.000284584 0.000349872 27 1 0.000354669 0.000038028 0.000193124 28 1 -0.000279724 -0.000385533 0.000259352 29 1 -0.000118661 0.000181660 0.000024811 30 6 -0.000114170 0.000142792 0.000025933 31 1 -0.000029531 0.000033560 -0.000528607 32 1 -0.000404104 -0.000525400 0.000211193 33 1 0.000389777 0.000066293 0.000251377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558554 RMS 0.000335490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17704 0.00052 0.00090 0.00125 0.00150 Eigenvalues --- 0.00172 0.00194 0.00233 0.00264 0.00299 Eigenvalues --- 0.00376 0.00432 0.00551 0.00673 0.00879 Eigenvalues --- 0.01122 0.01283 0.01369 0.01663 0.01932 Eigenvalues --- 0.02178 0.02841 0.03380 0.03965 0.04316 Eigenvalues --- 0.04737 0.05370 0.05395 0.05621 0.05708 Eigenvalues --- 0.05794 0.05993 0.06060 0.06482 0.06978 Eigenvalues --- 0.07427 0.08190 0.08922 0.09286 0.09444 Eigenvalues --- 0.10052 0.10417 0.10483 0.10567 0.10676 Eigenvalues --- 0.10940 0.11142 0.11775 0.12029 0.12516 Eigenvalues --- 0.12656 0.13597 0.14310 0.16605 0.18778 Eigenvalues --- 0.18808 0.19597 0.19950 0.21271 0.21766 Eigenvalues --- 0.22737 0.23583 0.28180 0.30195 0.33884 Eigenvalues --- 0.37970 0.42240 0.46216 0.47322 0.51846 Eigenvalues --- 0.55268 0.56085 0.60161 0.62139 0.63508 Eigenvalues --- 0.65817 0.68998 0.70605 0.76771 0.78767 Eigenvalues --- 0.80324 0.80991 0.83235 0.84194 0.85225 Eigenvalues --- 0.85928 0.86613 0.86930 0.88164 0.88853 Eigenvalues --- 0.89913 0.90374 0.97803 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50735 -0.47936 -0.32046 -0.31842 0.26657 Y2 Z8 Y6 Z3 Z7 1 0.25554 0.20836 0.20593 0.12281 -0.11744 RFO step: Lambda0=1.276595642D-06 Lambda=-1.15040779D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 TrRot= -0.000630 -0.004161 -0.003599 0.337064 -0.000603 -0.337155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.89879 0.00054 0.00000 -0.01069 -0.01101 -1.90980 Y1 2.92988 0.00011 0.00000 0.00168 -0.00230 2.92759 Z1 -0.08278 0.00046 0.00000 0.00736 0.00326 -0.07952 X2 4.17449 0.00035 0.00000 -0.01051 -0.01098 4.16351 Y2 0.08396 0.00035 0.00000 -0.01955 -0.02404 0.05992 Z2 -0.27017 0.00000 0.00000 -0.00312 -0.00433 -0.27450 X3 0.26238 -0.00007 0.00000 0.01312 0.01277 0.27514 Y3 -2.22745 -0.00001 0.00000 -0.00776 -0.01178 -2.23923 Z3 -0.82688 0.00027 0.00000 -0.00645 -0.01034 -0.83722 X4 -3.93655 0.00032 0.00000 0.01377 0.01338 -3.92318 Y4 -1.04634 0.00032 0.00000 -0.00371 -0.00740 -1.05374 Z4 -0.54234 0.00077 0.00000 -0.04399 -0.05004 -0.59238 X5 -3.68391 0.00093 0.00000 -0.02779 -0.02886 -3.71277 Y5 1.14528 -0.00011 0.00000 -0.00423 -0.00824 1.13703 Z5 0.98191 -0.00123 0.00000 -0.03927 -0.04475 0.93716 X6 1.67589 -0.00031 0.00000 0.01949 0.01822 1.69410 Y6 -0.97768 -0.00020 0.00000 -0.01735 -0.02186 -0.99955 Z6 0.96618 -0.00012 0.00000 -0.00264 -0.00548 0.96071 X7 3.59255 0.00041 0.00000 -0.00419 -0.00350 3.58905 Y7 1.58185 -0.00059 0.00000 -0.04149 -0.04556 1.53629 Z7 -2.04838 0.00016 0.00000 -0.02573 -0.02698 -2.07535 X8 0.34374 -0.00156 0.00000 -0.02332 -0.02433 0.31942 Y8 2.81608 -0.00015 0.00000 -0.02638 -0.03079 2.78528 Z8 1.07766 -0.00047 0.00000 0.02385 0.02099 1.09865 X9 -2.17392 -0.00015 0.00000 0.00623 0.00526 -2.16866 Y9 -2.93244 -0.00028 0.00000 0.00371 -0.00028 -2.93272 Z9 0.14469 -0.00006 0.00000 -0.01116 -0.01658 0.12811 X10 -2.92879 0.00011 0.00000 0.01622 0.01595 -2.91284 Y10 -5.18164 0.00017 0.00000 -0.01549 -0.01910 -5.20074 Z10 -1.47417 0.00002 0.00000 0.01219 0.00590 -1.46827 X11 -1.69720 -0.00013 0.00000 0.02253 0.02186 -1.67533 Y11 -6.77990 0.00025 0.00000 -0.00510 -0.00891 -6.78881 Z11 -1.05495 -0.00004 0.00000 0.03132 0.02541 -1.02954 X12 -4.88211 -0.00002 0.00000 0.01794 0.01739 -4.86472 Y12 -5.68955 -0.00001 0.00000 -0.01947 -0.02298 -5.71253 Z12 -1.06451 0.00002 0.00000 0.01544 0.00793 -1.05658 X13 -2.76322 0.00002 0.00000 0.01748 0.01839 -2.74482 Y13 -4.69962 -0.00006 0.00000 -0.03735 -0.04057 -4.74019 Z13 -3.47203 0.00028 0.00000 0.00752 0.00142 -3.47061 X14 -2.13857 0.00007 0.00000 -0.01086 -0.01349 -2.15206 Y14 -3.46863 0.00012 0.00000 0.04093 0.03637 -3.43226 Z14 2.95778 -0.00012 0.00000 -0.00491 -0.01042 2.94736 X15 -3.99181 0.00008 0.00000 -0.01851 -0.02150 -4.01331 Y15 -4.19660 0.00007 0.00000 0.06056 0.05607 -4.14054 Z15 3.49322 -0.00009 0.00000 -0.00520 -0.01191 3.48131 X16 -0.70118 -0.00017 0.00000 -0.02146 -0.02447 -0.72566 Y16 -4.88418 0.00020 0.00000 0.03919 0.03441 -4.84977 Z16 3.38522 -0.00007 0.00000 0.02293 0.01795 3.40317 X17 -1.75077 -0.00001 0.00000 -0.00818 -0.01124 -1.76201 Y17 -1.75594 -0.00012 0.00000 0.05566 0.05086 -1.70508 Z17 4.02350 -0.00030 0.00000 -0.03009 -0.03503 3.98847 X18 5.54969 0.00041 0.00000 0.00398 0.00380 5.55349 Y18 -2.34854 -0.00009 0.00000 -0.02532 -0.02975 -2.37830 Z18 -1.19407 -0.00045 0.00000 0.01709 0.01618 -1.17789 X19 7.35872 -0.00040 0.00000 -0.02864 -0.02828 7.33044 Y19 -1.74595 -0.00010 0.00000 -0.02092 -0.02535 -1.77130 Z19 -1.97634 0.00018 0.00000 -0.04091 -0.04068 -2.01702 X20 5.87038 -0.00005 0.00000 0.05734 0.05615 5.92653 Y20 -3.66040 0.00008 0.00000 0.01558 0.01080 -3.64960 Z20 0.36228 -0.00004 0.00000 0.03864 0.03769 0.39996 X21 4.43430 -0.00003 0.00000 -0.03116 -0.03062 4.40369 Y21 -3.24213 0.00026 0.00000 -0.06741 -0.07145 -3.31358 Z21 -2.67328 0.00041 0.00000 0.07491 0.07316 -2.60012 X22 5.45148 0.00042 0.00000 0.00306 0.00136 5.45284 Y22 1.18998 -0.00025 0.00000 0.01599 0.01092 1.20091 Z22 2.08344 0.00001 0.00000 -0.02664 -0.02689 2.05655 X23 5.44682 0.00005 0.00000 0.05954 0.05684 5.50365 Y23 -0.16693 0.00024 0.00000 0.02005 0.01466 -0.15226 Z23 3.63942 -0.00030 0.00000 -0.02072 -0.02121 3.61821 X24 7.40475 -0.00048 0.00000 -0.01509 -0.01643 7.38832 Y24 1.63334 -0.00003 0.00000 0.06038 0.05525 1.68858 Z24 1.58357 -0.00006 0.00000 -0.06524 -0.06429 1.51928 X25 4.48361 -0.00019 0.00000 -0.03020 -0.03206 4.45155 Y25 2.91339 -0.00001 0.00000 -0.00327 -0.00836 2.90503 Z25 2.64008 -0.00002 0.00000 -0.02009 -0.02057 2.61950 X26 -1.84016 0.00006 0.00000 0.01443 0.01575 -1.82441 Y26 2.88317 0.00028 0.00000 0.04233 0.03893 2.92210 Z26 -2.97289 0.00035 0.00000 0.00940 0.00534 -2.96754 X27 -3.76484 0.00035 0.00000 0.02221 0.02397 -3.74087 Y27 2.94495 0.00004 0.00000 0.06880 0.06572 3.01067 Z27 -3.71105 0.00019 0.00000 -0.00720 -0.01232 -3.72337 X28 -0.77643 -0.00028 0.00000 0.03391 0.03572 -0.74071 Y28 4.53355 -0.00039 0.00000 0.04145 0.03806 4.57162 Z28 -3.59796 0.00026 0.00000 0.04207 0.03896 -3.55901 X29 -0.87158 -0.00012 0.00000 0.00625 0.00781 -0.86377 Y29 1.20899 0.00018 0.00000 0.04307 0.03972 1.24871 Z29 -3.65046 0.00002 0.00000 -0.00344 -0.00728 -3.65774 X30 -2.95640 -0.00011 0.00000 -0.01568 -0.01634 -2.97274 Y30 5.51190 0.00014 0.00000 -0.01207 -0.01614 5.49576 Z30 0.89491 0.00003 0.00000 0.03746 0.03327 0.92818 X31 -3.16615 -0.00003 0.00000 -0.03913 -0.04096 -3.20712 Y31 5.44212 0.00003 0.00000 -0.04649 -0.05095 5.39117 Z31 2.94246 -0.00053 0.00000 0.03355 0.02920 2.97166 X32 -1.66538 -0.00040 0.00000 -0.00601 -0.00625 -1.67163 Y32 7.02391 -0.00053 0.00000 -0.00715 -0.01124 7.01266 Z32 0.36395 0.00021 0.00000 0.07843 0.07528 0.43924 X33 -4.79791 0.00039 0.00000 -0.00419 -0.00430 -4.80221 Y33 5.78818 0.00007 0.00000 0.00903 0.00530 5.79348 Z33 0.00672 0.00025 0.00000 0.02234 0.01716 0.02388 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.075284 0.001800 NO RMS Displacement 0.029941 0.001200 NO Predicted change in Energy=-6.143469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010623 1.549212 -0.042080 2 6 0 2.203234 0.031708 -0.145259 3 8 0 0.145600 -1.184948 -0.443038 4 8 0 -2.076057 -0.557616 -0.313472 5 8 0 -1.964713 0.601691 0.495922 6 8 0 0.896480 -0.528936 0.508384 7 8 0 1.899242 0.812970 -1.098229 8 8 0 0.169027 1.473909 0.581380 9 6 0 -1.147604 -1.551929 0.067793 10 6 0 -1.541407 -2.752111 -0.776977 11 1 0 -0.886548 -3.592482 -0.544810 12 1 0 -2.574298 -3.022941 -0.559115 13 1 0 -1.452497 -2.508401 -1.836568 14 6 0 -1.138819 -1.816274 1.559676 15 1 0 -2.123751 -2.191078 1.842231 16 1 0 -0.384002 -2.566387 1.800879 17 1 0 -0.932418 -0.902289 2.110607 18 6 0 2.938782 -1.258540 -0.623311 19 1 0 3.879100 -0.937332 -1.067363 20 1 0 3.136185 -1.931288 0.211651 21 1 0 2.330331 -1.753474 -1.375925 22 6 0 2.885519 0.635492 1.088278 23 1 0 2.912408 -0.080574 1.914674 24 1 0 3.909730 0.893559 0.803969 25 1 0 2.355657 1.537275 1.386181 26 6 0 -0.965436 1.546309 -1.570356 27 1 0 -1.979582 1.593176 -1.970325 28 1 0 -0.391967 2.419195 -1.883344 29 1 0 -0.457088 0.660786 -1.935594 30 6 0 -1.573104 2.908229 0.491171 31 1 0 -1.697133 2.852883 1.572535 32 1 0 -0.884589 3.710942 0.232434 33 1 0 -2.541220 3.065777 0.012638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.555606 0.000000 3 O 2.995539 2.408896 0.000000 4 O 2.376452 4.322953 2.312162 0.000000 5 O 1.448285 4.255322 2.920128 1.418276 0.000000 6 O 2.873804 1.564984 1.378179 3.084192 3.076507 7 O 3.181952 1.269225 2.737921 4.277540 4.185225 8 O 1.336394 2.597296 2.849474 3.157254 2.306710 9 C 3.106109 3.712332 1.438055 1.412815 2.342870 10 C 4.395814 4.708614 2.326694 2.305753 3.612125 11 H 5.167702 4.779241 2.621432 3.267852 4.453835 12 H 4.859731 5.685680 3.284743 2.527136 3.823958 13 H 4.458661 4.762041 2.499472 2.552295 3.921166 14 C 3.729417 4.182243 2.461538 2.443628 2.767711 15 H 4.333527 5.254873 3.374124 2.705093 3.104416 16 H 4.552725 4.151064 2.687753 3.371749 3.773364 17 H 3.263439 3.974115 2.786238 2.702382 2.436143 18 C 4.880481 1.560226 2.799960 5.073056 5.362592 19 H 5.580636 2.144258 3.793431 6.014684 6.242003 20 H 5.419804 2.202529 3.151070 5.415736 5.702276 21 H 4.883528 2.171995 2.442652 4.687764 5.243854 22 C 4.158427 1.533520 3.628511 5.292035 4.886386 23 H 4.677099 2.181481 3.799168 5.484248 5.124905 24 H 5.035430 2.134468 4.477041 6.259730 5.889750 25 H 3.656763 2.152969 3.954858 5.188205 4.509266 26 C 1.528946 3.790169 3.156741 2.690675 2.482007 27 H 2.158458 4.823379 3.816671 2.716684 2.658127 28 H 2.128346 3.931425 3.918330 3.763251 3.381975 29 H 2.163584 3.267774 2.449018 2.595543 2.861589 30 C 1.564504 4.789588 4.536606 3.593396 2.339551 31 H 2.185827 5.111037 4.874657 3.915623 2.509694 32 H 2.182732 4.818098 5.048495 4.465220 3.302051 33 H 2.155387 5.633858 5.049288 3.667656 2.576363 6 7 8 9 10 6 O 0.000000 7 O 2.321088 0.000000 8 O 2.132113 2.500314 0.000000 9 C 2.327856 4.029346 3.339609 0.000000 10 C 3.540896 4.964984 4.757096 1.519589 0.000000 11 H 3.697799 5.241651 5.296306 2.146459 1.090397 12 H 4.405214 5.917551 5.389640 2.142975 1.089806 13 H 3.864552 4.776066 4.933011 2.152762 1.090885 14 C 2.627716 4.817385 3.673258 1.515147 2.549082 15 H 3.696439 5.818513 4.503189 2.123677 2.741192 16 H 2.731553 5.003807 4.256408 2.148441 2.831858 17 H 2.459955 4.610536 3.032825 2.154397 3.482937 18 C 2.446232 2.365870 4.072972 4.154787 4.725088 19 H 3.397909 2.642791 4.721978 5.189804 5.723604 20 H 2.659120 3.282798 4.531676 4.302960 4.850876 21 H 2.665716 2.617171 4.349514 3.771071 4.043064 22 C 2.376646 2.405214 2.887769 4.700243 5.878154 23 H 2.498529 3.301895 3.423482 4.696760 5.849663 24 H 3.345226 2.768919 3.791993 5.665598 6.745753 25 H 2.677491 2.627780 2.330895 4.853264 6.185887 26 C 3.477719 2.994507 2.433560 3.509387 4.408809 27 H 4.349608 4.051487 3.337955 3.838984 4.527426 28 H 4.008982 2.906201 2.698731 4.488624 5.411807 29 H 3.036546 2.505321 2.718151 3.063736 3.763775 30 C 4.232405 4.355858 2.258415 4.500368 5.800746 31 H 4.392715 4.922209 2.523195 4.687067 6.079508 32 H 4.607052 4.233040 2.497237 5.272011 6.574296 33 H 4.998551 5.101654 3.194206 4.823735 5.955748 11 12 13 14 15 11 H 0.000000 12 H 1.781314 0.000000 13 H 1.778811 1.776252 0.000000 14 C 2.765396 2.829474 3.480216 0.000000 15 H 3.031925 2.580979 3.752977 1.091058 0.000000 16 H 2.609153 3.251986 3.791578 1.091145 1.780252 17 H 3.780275 3.784224 4.293048 1.086966 1.775466 18 C 4.481807 5.788892 4.724137 4.658683 5.707694 19 H 5.480355 6.801060 5.611226 5.731787 6.787624 20 H 4.417486 5.864759 5.058089 4.483978 5.513004 21 H 3.797501 5.131677 3.884828 4.544964 5.512429 22 C 5.896714 6.775517 6.103865 4.735891 5.800925 23 H 5.728405 6.699335 6.246483 4.421664 5.460987 24 H 6.704331 7.696726 6.877444 5.779458 6.855354 25 H 6.368283 6.991724 6.423055 4.846417 5.845828 26 C 5.240719 4.948645 4.092526 4.597186 5.191869 27 H 5.487974 4.863510 4.137468 4.979170 5.373727 28 H 6.178716 6.011072 5.040645 5.509208 6.175241 29 H 4.495443 4.466219 3.323310 4.337914 5.018252 30 C 6.618448 6.106085 5.896846 4.863254 5.303915 31 H 6.832490 6.311787 6.358081 4.702436 5.069150 32 H 7.344666 6.987621 6.579021 5.690020 6.241860 33 H 6.883393 6.115593 5.972967 5.309847 5.581775 16 17 18 19 20 16 H 0.000000 17 H 1.779301 0.000000 18 C 4.316022 4.752621 0.000000 19 H 5.390238 5.766405 1.088373 0.000000 20 H 3.914168 4.606343 1.090284 1.782063 0.000000 21 H 4.256820 4.850356 1.087014 1.777634 1.789251 22 C 4.631370 4.241057 2.553377 2.847414 2.723907 23 H 4.130197 3.936533 2.798154 3.249780 2.524976 24 H 5.603676 5.327173 2.758877 2.618202 2.988138 25 H 4.951540 4.157848 3.492088 3.803214 3.744285 26 C 5.349538 4.421109 4.899693 5.467267 5.665026 27 H 5.836935 4.896723 5.842690 6.445383 6.584370 28 H 6.199160 5.222642 5.119307 5.493097 5.980264 29 H 4.937734 4.363586 4.115559 4.702163 4.923527 30 C 5.753323 4.189642 6.241887 6.851562 6.758437 31 H 5.580765 3.869835 6.573982 7.240799 6.935507 32 H 6.489643 4.981137 6.328208 6.781494 6.928334 33 H 6.290681 4.768151 7.009606 7.642761 7.565923 21 22 23 24 25 21 H 0.000000 22 C 3.476735 0.000000 23 H 3.737037 1.093803 0.000000 24 H 3.775344 1.093819 1.782485 0.000000 25 H 4.296382 1.087525 1.790729 1.780023 0.000000 26 C 4.667810 4.767365 5.461671 5.461753 4.446443 27 H 5.488963 5.825926 6.467319 6.547531 5.483024 28 H 5.007948 4.770120 5.620737 5.296585 4.360851 29 H 3.729823 4.507489 5.169882 5.160279 4.440040 30 C 6.360372 5.039959 5.574866 5.849634 4.256258 31 H 6.792084 5.113904 5.474495 5.988869 4.265051 32 H 6.540823 4.940099 5.623408 5.590152 4.068803 33 H 6.991802 6.042581 6.577182 6.852700 5.310589 26 27 28 29 30 26 C 0.000000 27 H 1.091175 0.000000 28 H 1.090302 1.791757 0.000000 29 H 1.084420 1.785649 1.760389 0.000000 30 C 2.544402 2.820204 2.696769 3.490799 0.000000 31 H 3.481419 3.770743 3.719496 4.318561 1.089860 32 H 2.818195 3.245934 2.527411 3.766504 1.088736 33 H 2.701435 2.533009 2.938045 3.731380 1.091358 31 32 33 31 H 0.000000 32 H 1.786719 0.000000 33 H 1.786361 1.791361 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107401 1.491105 -0.064630 2 6 0 2.206568 0.203710 -0.115192 3 8 0 0.243320 -1.159543 -0.415158 4 8 0 -2.018360 -0.689385 -0.315913 5 8 0 -1.997783 0.485841 0.477767 6 8 0 0.935862 -0.439077 0.533890 7 8 0 1.858222 0.948398 -1.082159 8 8 0 0.067962 1.508041 0.571123 9 6 0 -1.026047 -1.610161 0.088480 10 6 0 -1.325098 -2.846639 -0.742690 11 1 0 -0.614982 -3.635282 -0.492206 12 1 0 -2.338513 -3.186926 -0.530866 13 1 0 -1.242433 -2.611739 -1.804773 14 6 0 -1.014379 -1.852821 1.584024 15 1 0 -1.973296 -2.292532 1.862485 16 1 0 -0.211034 -2.544240 1.843203 17 1 0 -0.878920 -0.919077 2.123715 18 6 0 3.036469 -1.037625 -0.567583 19 1 0 3.956381 -0.656735 -1.007174 20 1 0 3.272079 -1.683240 0.278814 21 1 0 2.472507 -1.584631 -1.318802 22 6 0 2.831398 0.871080 1.116022 23 1 0 2.900082 0.170068 1.952843 24 1 0 3.837761 1.197114 0.837860 25 1 0 2.236015 1.737065 1.395845 26 6 0 -1.045965 1.470538 -1.592202 27 1 0 -2.056601 1.440010 -2.002503 28 1 0 -0.532336 2.377483 -1.912194 29 1 0 -0.472477 0.618328 -1.939790 30 6 0 -1.770121 2.814038 0.443622 31 1 0 -1.901356 2.764822 1.524432 32 1 0 -1.137355 3.659880 0.179985 33 1 0 -2.741836 2.896090 -0.046379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7420714 0.6085268 0.4267113 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1241.2302885320 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1241.2060299192 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740168983 A.U. after 21 cycles Convg = 0.8234D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074339 0.000049399 0.000003692 2 6 0.000188191 0.000291306 0.000105610 3 8 -0.000392977 -0.000238527 0.000229894 4 8 0.000194921 0.000090312 0.000311713 5 8 0.000197570 0.000146385 -0.000446874 6 8 0.000023908 0.000013955 0.000025099 7 8 0.000149254 -0.000453159 0.000160211 8 8 -0.000422116 0.000044757 -0.000008825 9 6 -0.000096238 -0.000068815 0.000027312 10 6 0.000088629 0.000082280 0.000049426 11 1 -0.000114627 0.000130345 -0.000053235 12 1 -0.000008240 0.000003950 -0.000001707 13 1 -0.000004871 -0.000001194 0.000147061 14 6 0.000057343 0.000086711 -0.000064190 15 1 0.000100731 0.000031036 -0.000074492 16 1 -0.000150881 0.000186828 -0.000063237 17 1 0.000064013 -0.000319509 -0.000088762 18 6 -0.000446886 0.000005093 0.000523957 19 1 0.000667687 0.000193767 -0.000386938 20 1 -0.000088628 0.000139787 0.000119678 21 1 0.000114471 -0.000302488 -0.000564514 22 6 0.000969004 -0.000170193 0.000411815 23 1 -0.000042977 0.000888310 -0.000873052 24 1 -0.001383885 -0.000320619 0.000306896 25 1 0.000328818 -0.000485363 0.000002464 26 6 0.000000874 0.000328981 0.000090321 27 1 0.000216131 0.000016403 0.000143174 28 1 -0.000206571 -0.000363823 0.000148100 29 1 0.000015544 0.000145067 -0.000023498 30 6 -0.000015713 0.000161674 0.000153482 31 1 0.000039599 0.000021755 -0.000562167 32 1 -0.000292458 -0.000397754 0.000119113 33 1 0.000176039 0.000063344 0.000132471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383885 RMS 0.000307086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17702 0.00055 0.00092 0.00126 0.00150 Eigenvalues --- 0.00181 0.00209 0.00236 0.00264 0.00299 Eigenvalues --- 0.00376 0.00430 0.00552 0.00673 0.00881 Eigenvalues --- 0.01121 0.01283 0.01371 0.01663 0.01932 Eigenvalues --- 0.02177 0.02841 0.03380 0.03964 0.04317 Eigenvalues --- 0.04736 0.05370 0.05397 0.05623 0.05707 Eigenvalues --- 0.05794 0.05993 0.06060 0.06482 0.06980 Eigenvalues --- 0.07427 0.08189 0.08922 0.09286 0.09441 Eigenvalues --- 0.10053 0.10416 0.10483 0.10568 0.10678 Eigenvalues --- 0.10940 0.11142 0.11775 0.12030 0.12517 Eigenvalues --- 0.12655 0.13594 0.14310 0.16607 0.18781 Eigenvalues --- 0.18804 0.19599 0.19951 0.21272 0.21765 Eigenvalues --- 0.22737 0.23580 0.28174 0.30199 0.33877 Eigenvalues --- 0.37970 0.42238 0.46210 0.47322 0.51848 Eigenvalues --- 0.55269 0.56083 0.60163 0.62132 0.63505 Eigenvalues --- 0.65820 0.68990 0.70605 0.76770 0.78775 Eigenvalues --- 0.80321 0.80985 0.83229 0.84204 0.85225 Eigenvalues --- 0.85927 0.86609 0.86929 0.88163 0.88854 Eigenvalues --- 0.89912 0.90373 0.97802 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50726 -0.47927 -0.32061 -0.31850 0.26655 Y2 Z8 Y6 Z3 Z7 1 0.25517 0.20839 0.20577 0.12291 -0.11779 RFO step: Lambda0=1.852857051D-07 Lambda=-7.35838501D-05. Linear search not attempted -- option 19 set. TrRot= -0.001312 -0.003212 -0.002623 -0.138335 0.000139 0.138257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.90980 0.00007 0.00000 -0.00739 -0.00848 -1.91829 Y1 2.92759 0.00005 0.00000 0.00079 -0.00227 2.92532 Z1 -0.07952 0.00000 0.00000 0.00589 0.00359 -0.07593 X2 4.16351 0.00019 0.00000 -0.00755 -0.00890 4.15461 Y2 0.05992 0.00029 0.00000 -0.01207 -0.01560 0.04432 Z2 -0.27450 0.00011 0.00000 -0.01011 -0.01331 -0.28781 X3 0.27514 -0.00039 0.00000 0.00236 0.00076 0.27590 Y3 -2.23923 -0.00024 0.00000 -0.01259 -0.01581 -2.25503 Z3 -0.83722 0.00023 0.00000 -0.00686 -0.00956 -0.84679 X4 -3.92318 0.00019 0.00000 0.00481 0.00334 -3.91984 Y4 -1.05374 0.00009 0.00000 -0.00057 -0.00347 -1.05721 Z4 -0.59238 0.00031 0.00000 -0.01969 -0.02180 -0.61417 X5 -3.71277 0.00020 0.00000 -0.01977 -0.02086 -3.73363 Y5 1.13703 0.00015 0.00000 0.00099 -0.00195 1.13508 Z5 0.93716 -0.00045 0.00000 -0.01844 -0.02053 0.91663 X6 1.69410 0.00002 0.00000 0.01341 0.01215 1.70625 Y6 -0.99955 0.00001 0.00000 -0.01855 -0.02191 -1.02146 Z6 0.96071 0.00003 0.00000 -0.00884 -0.01172 0.94899 X7 3.58905 0.00015 0.00000 -0.00718 -0.00867 3.58038 Y7 1.53629 -0.00045 0.00000 -0.03034 -0.03380 1.50249 Z7 -2.07535 0.00016 0.00000 -0.02584 -0.02893 -2.10429 X8 0.31942 -0.00042 0.00000 -0.01239 -0.01333 0.30609 Y8 2.78528 0.00004 0.00000 -0.02021 -0.02347 2.76181 Z8 1.09865 -0.00001 0.00000 0.01285 0.01024 1.10889 X9 -2.16866 -0.00010 0.00000 -0.00112 -0.00265 -2.17131 Y9 -2.93272 -0.00007 0.00000 0.00165 -0.00140 -2.93412 Z9 0.12811 0.00003 0.00000 -0.00338 -0.00576 0.12235 X10 -2.91284 0.00009 0.00000 -0.00423 -0.00615 -2.91898 Y10 -5.20074 0.00008 0.00000 -0.00741 -0.01037 -5.21111 Z10 -1.46827 0.00005 0.00000 0.01112 0.00880 -1.45948 X11 -1.67533 -0.00011 0.00000 -0.00172 -0.00370 -1.67903 Y11 -6.78881 0.00013 0.00000 -0.00353 -0.00659 -6.79540 Z11 -1.02954 -0.00005 0.00000 0.01525 0.01273 -1.01681 X12 -4.86472 -0.00001 0.00000 -0.00247 -0.00437 -4.86909 Y12 -5.71253 0.00000 0.00000 -0.00752 -0.01033 -5.72286 Z12 -1.05658 0.00000 0.00000 0.01916 0.01710 -1.03947 X13 -2.74482 0.00000 0.00000 -0.01000 -0.01216 -2.75698 Y13 -4.74019 0.00000 0.00000 -0.01753 -0.02046 -4.76065 Z13 -3.47061 0.00015 0.00000 0.00867 0.00634 -3.46427 X14 -2.15206 0.00006 0.00000 -0.00457 -0.00575 -2.15780 Y14 -3.43226 0.00009 0.00000 0.01906 0.01596 -3.41630 Z14 2.94736 -0.00006 0.00000 -0.00108 -0.00347 2.94389 X15 -4.01331 0.00010 0.00000 -0.01097 -0.01212 -4.02542 Y15 -4.14054 0.00003 0.00000 0.03969 0.03672 -4.10382 Z15 3.48131 -0.00007 0.00000 0.00430 0.00216 3.48347 X16 -0.72566 -0.00015 0.00000 -0.01798 -0.01920 -0.74485 Y16 -4.84977 0.00019 0.00000 0.00853 0.00531 -4.84446 Z16 3.40317 -0.00006 0.00000 0.00506 0.00245 3.40562 X17 -1.76201 0.00006 0.00000 0.01311 0.01222 -1.74980 Y17 -1.70508 -0.00032 0.00000 0.01995 0.01680 -1.68828 Z17 3.98847 -0.00009 0.00000 -0.01077 -0.01319 3.97528 X18 5.55349 -0.00045 0.00000 0.02804 0.02638 5.57988 Y18 -2.37830 0.00001 0.00000 -0.00527 -0.00889 -2.38719 Z18 -1.17789 0.00052 0.00000 0.01176 0.00832 -1.16957 X19 7.33044 0.00067 0.00000 0.04367 0.04195 7.37238 Y19 -1.77130 0.00019 0.00000 0.01304 0.00929 -1.76201 Z19 -2.01702 -0.00039 0.00000 0.04981 0.04613 -1.97089 X20 5.92653 -0.00009 0.00000 0.00593 0.00440 5.93093 Y20 -3.64960 0.00014 0.00000 0.00072 -0.00296 -3.65256 Z20 0.39996 0.00012 0.00000 0.02160 0.01809 0.41805 X21 4.40369 0.00011 0.00000 0.07405 0.07211 4.47580 Y21 -3.31358 -0.00030 0.00000 -0.01827 -0.02178 -3.33537 Z21 -2.60012 -0.00056 0.00000 -0.02028 -0.02358 -2.62371 X22 5.45284 0.00097 0.00000 -0.00811 -0.00905 5.44379 Y22 1.20091 -0.00017 0.00000 0.01302 0.00934 1.21025 Z22 2.05655 0.00041 0.00000 -0.01990 -0.02326 2.03329 X23 5.50365 -0.00004 0.00000 -0.03240 -0.03322 5.47043 Y23 -0.15226 0.00089 0.00000 0.04101 0.03731 -0.11496 Z23 3.61821 -0.00087 0.00000 -0.00448 -0.00786 3.61035 X24 7.38832 -0.00138 0.00000 -0.00866 -0.00964 7.37868 Y24 1.68858 -0.00032 0.00000 -0.01561 -0.01942 1.66916 Z24 1.51928 0.00031 0.00000 -0.01323 -0.01684 1.50244 X25 4.45155 0.00033 0.00000 0.00794 0.00721 4.45876 Y25 2.90503 -0.00049 0.00000 0.02701 0.02340 2.92843 Z25 2.61950 0.00000 0.00000 -0.04876 -0.05194 2.56756 X26 -1.82441 0.00000 0.00000 0.00367 0.00218 -1.82223 Y26 2.92210 0.00033 0.00000 0.02476 0.02175 2.94385 Z26 -2.96754 0.00009 0.00000 0.00699 0.00467 -2.96287 X27 -3.74087 0.00022 0.00000 0.00727 0.00568 -3.73519 Y27 3.01067 0.00002 0.00000 0.03670 0.03385 3.04452 Z27 -3.72337 0.00014 0.00000 0.00065 -0.00140 -3.72477 X28 -0.74071 -0.00021 0.00000 0.01083 0.00939 -0.73132 Y28 4.57162 -0.00036 0.00000 0.02548 0.02240 4.59401 Z28 -3.55901 0.00015 0.00000 0.02452 0.02208 -3.53692 X29 -0.86377 0.00002 0.00000 0.00247 0.00075 -0.86302 Y29 1.24871 0.00015 0.00000 0.02777 0.02470 1.27340 Z29 -3.65774 -0.00002 0.00000 -0.00232 -0.00480 -3.66254 X30 -2.97274 -0.00002 0.00000 -0.00512 -0.00587 -2.97861 Y30 5.49576 0.00016 0.00000 -0.00533 -0.00833 5.48743 Z30 0.92818 0.00015 0.00000 0.02288 0.02077 0.94895 X31 -3.20712 0.00004 0.00000 -0.01181 -0.01229 -3.21941 Y31 5.39117 0.00002 0.00000 -0.02214 -0.02516 5.36601 Z31 2.97166 -0.00056 0.00000 0.02004 0.01797 2.98963 X32 -1.67163 -0.00029 0.00000 0.00029 -0.00040 -1.67204 Y32 7.01266 -0.00040 0.00000 -0.00556 -0.00865 7.00401 Z32 0.43924 0.00012 0.00000 0.04068 0.03843 0.47766 X33 -4.80221 0.00018 0.00000 -0.00085 -0.00170 -4.80391 Y33 5.79348 0.00006 0.00000 0.00862 0.00578 5.79926 Z33 0.02388 0.00013 0.00000 0.01994 0.01809 0.04197 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.072114 0.001800 NO RMS Displacement 0.019051 0.001200 NO Predicted change in Energy=-3.807673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015113 1.548011 -0.040183 2 6 0 2.198526 0.023455 -0.152302 3 8 0 0.146000 -1.193313 -0.448100 4 8 0 -2.074291 -0.559451 -0.325006 5 8 0 -1.975753 0.600659 0.485061 6 8 0 0.902911 -0.540533 0.502182 7 8 0 1.894657 0.795086 -1.113540 8 8 0 0.161973 1.461489 0.586798 9 6 0 -1.149005 -1.552670 0.064743 10 6 0 -1.544660 -2.757598 -0.772322 11 1 0 -0.888505 -3.595970 -0.538073 12 1 0 -2.576611 -3.028409 -0.550066 13 1 0 -1.458933 -2.519227 -1.833212 14 6 0 -1.141859 -1.807827 1.557839 15 1 0 -2.130163 -2.171646 1.843373 16 1 0 -0.394159 -2.563577 1.802175 17 1 0 -0.925954 -0.893397 2.103628 18 6 0 2.952743 -1.263245 -0.618910 19 1 0 3.901297 -0.932416 -1.042949 20 1 0 3.138512 -1.932853 0.221224 21 1 0 2.368492 -1.765000 -1.388405 22 6 0 2.880729 0.640437 1.075972 23 1 0 2.894826 -0.060833 1.910514 24 1 0 3.904631 0.883282 0.795056 25 1 0 2.359472 1.549659 1.358695 26 6 0 -0.964284 1.557817 -1.567882 27 1 0 -1.976577 1.611088 -1.971064 28 1 0 -0.386998 2.431046 -1.871659 29 1 0 -0.456691 0.673855 -1.938133 30 6 0 -1.576213 2.903820 0.502163 31 1 0 -1.703637 2.839571 1.582044 32 1 0 -0.884803 3.706363 0.252767 33 1 0 -2.542120 3.068838 0.022212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.558696 0.000000 3 O 3.004902 2.404347 0.000000 4 O 2.375790 4.315852 2.312277 0.000000 5 O 1.447821 4.261925 2.931034 1.418370 0.000000 6 O 2.887038 1.557258 1.379156 3.090037 3.096663 7 O 3.191513 1.269539 2.730264 4.267213 4.192064 8 O 1.336459 2.600338 2.849428 3.149042 2.306784 9 C 3.105344 3.706379 1.438466 1.412283 2.344569 10 C 4.399400 4.704266 2.326035 2.304876 3.611751 11 H 5.169571 4.772715 2.617452 3.266793 4.454279 12 H 4.862292 5.681023 3.284903 2.529572 3.821342 13 H 4.467031 4.761061 2.500479 2.548348 3.921120 14 C 3.719058 4.175686 2.461707 2.443968 2.765328 15 H 4.315897 5.247736 3.374744 2.702621 3.091040 16 H 4.548079 4.151474 2.689448 3.371093 3.774735 17 H 3.250284 3.961340 2.783944 2.707113 2.440091 18 C 4.897139 1.562742 2.812806 5.084563 5.383584 19 H 5.597245 2.146246 3.811059 6.030108 6.262975 20 H 5.425619 2.202324 3.154368 5.418294 5.713493 21 H 4.923670 2.180690 2.480014 4.724668 5.289488 22 C 4.152960 1.534511 3.628247 5.287220 4.892462 23 H 4.656310 2.178796 3.794946 5.471590 5.117816 24 H 5.034219 2.132506 4.470457 6.251682 5.895328 25 H 3.653038 2.153675 3.960791 5.190516 4.523054 26 C 1.528576 3.789657 3.171019 2.694379 2.480684 27 H 2.157937 4.822858 3.832678 2.725857 2.655845 28 H 2.128046 3.929073 3.930214 3.765921 3.380619 29 H 2.162914 3.265332 2.463687 2.596122 2.860904 30 C 1.564350 4.793066 4.544834 3.595349 2.337622 31 H 2.184905 5.115207 4.879221 3.915044 2.508016 32 H 2.182036 4.820251 5.055749 4.466080 3.299929 33 H 2.156052 5.637246 5.060940 3.674765 2.574277 6 7 8 9 10 6 O 0.000000 7 O 2.319051 0.000000 8 O 2.136408 2.517426 0.000000 9 C 2.329406 4.020471 3.328117 0.000000 10 C 3.539822 4.956501 4.749790 1.519563 0.000000 11 H 3.691476 5.230537 5.286466 2.146234 1.090082 12 H 4.404977 5.910064 5.380659 2.143328 1.089798 13 H 3.866213 4.769609 4.932534 2.152330 1.090715 14 C 2.627076 4.809558 3.651209 1.514758 2.548326 15 H 3.695789 5.808959 4.475772 2.123517 2.743722 16 H 2.732230 5.002069 4.241177 2.147183 2.826540 17 H 2.456397 4.599673 3.004971 2.154401 3.482690 18 C 2.445603 2.366629 4.082439 4.168392 4.741652 19 H 3.395781 2.648745 4.729630 5.207423 5.750042 20 H 2.648661 3.281832 4.529347 4.307183 4.857925 21 H 2.687297 2.618035 4.379541 3.811759 4.083818 22 C 2.373961 2.406287 2.881849 4.697985 5.877661 23 H 2.486210 3.298157 3.396789 4.688819 5.846297 24 H 3.335168 2.773177 3.792780 5.657425 6.738505 25 H 2.687767 2.626286 2.330794 4.858824 6.191603 26 C 3.489220 2.993615 2.433183 3.517771 4.426349 27 H 4.363241 4.048167 3.337429 3.852110 4.550710 28 H 4.016126 2.908102 2.699151 4.494474 5.428697 29 H 3.046045 2.494692 2.716318 3.073796 3.783869 30 C 4.243775 4.370834 2.260259 4.498238 5.803186 31 H 4.402874 4.939009 2.523911 4.679914 6.074258 32 H 4.614570 4.250615 2.499355 5.269021 6.577919 33 H 5.012601 5.113206 3.196005 4.827102 5.964358 11 12 13 14 15 11 H 0.000000 12 H 1.781003 0.000000 13 H 1.778243 1.776213 0.000000 14 C 2.766675 2.826942 3.479347 0.000000 15 H 3.040016 2.581067 3.753483 1.091164 0.000000 16 H 2.605181 3.242253 3.788370 1.090831 1.780173 17 H 3.779402 3.784843 4.292563 1.086592 1.775323 18 C 4.494811 5.804680 4.744988 4.669109 5.720487 19 H 5.503782 6.826376 5.645756 5.741417 6.800372 20 H 4.422595 5.870073 5.069620 4.485949 5.517909 21 H 3.831911 5.172336 3.926308 4.583094 5.554066 22 C 5.895710 6.773994 6.105694 4.733646 5.797047 23 H 5.727684 6.693100 6.246152 4.412618 5.450739 24 H 6.694406 7.688769 6.874059 5.769832 6.844727 25 H 6.373741 6.997642 6.428400 4.855069 5.851482 26 C 5.256212 4.966791 4.115504 4.596654 5.186986 27 H 5.509158 4.889193 4.164909 4.983863 5.374253 28 H 6.193131 6.028819 5.065148 5.504481 6.166429 29 H 4.514204 4.486374 3.348324 4.341661 5.019678 30 C 6.618331 6.107318 5.905690 4.847962 5.278831 31 H 6.824626 6.304060 6.359290 4.681291 5.036121 32 H 7.345033 6.990273 6.590820 5.672352 6.215459 33 H 6.889704 6.124141 5.986849 5.301013 5.563183 16 17 18 19 20 16 H 0.000000 17 H 1.778533 0.000000 18 C 4.330621 4.753240 0.000000 19 H 5.404291 5.762362 1.090418 0.000000 20 H 3.921349 4.598237 1.090280 1.783494 0.000000 21 H 4.295320 4.879278 1.088683 1.778209 1.792209 22 C 4.638747 4.230787 2.549866 2.829355 2.723759 23 H 4.134355 3.915203 2.801274 3.239689 2.533287 24 H 5.601314 5.310696 2.740979 2.583608 2.974363 25 H 4.969696 4.161427 3.489315 3.782303 3.745482 26 C 5.354271 4.414737 4.919557 5.490965 5.676144 27 H 5.845443 4.896873 5.864154 6.471493 6.597710 28 H 6.200271 5.210114 5.135273 5.512632 5.987736 29 H 4.947199 4.360311 4.137263 4.730066 4.937938 30 C 5.742797 4.172096 6.255612 6.863468 6.760248 31 H 5.563920 3.848622 6.584768 7.248018 6.933561 32 H 6.477156 4.958344 6.339052 6.789986 6.927396 33 H 6.285388 4.758528 7.026486 7.659127 7.571400 21 22 23 24 25 21 H 0.000000 22 C 3.481618 0.000000 23 H 3.750211 1.090156 0.000000 24 H 3.760401 1.089156 1.776318 0.000000 25 H 4.305067 1.085508 1.784599 1.774616 0.000000 26 C 4.709641 4.755594 5.441691 5.453879 4.428574 27 H 5.533270 5.815498 6.449228 6.539856 5.467393 28 H 5.043119 4.751089 5.593269 5.284413 4.330719 29 H 3.772516 4.497146 5.156018 5.151243 4.423447 30 C 6.397876 5.031550 5.546423 5.848761 4.249355 31 H 6.826996 5.109669 5.446660 5.991585 4.268795 32 H 6.573674 4.925120 5.587977 5.585923 4.049663 33 H 7.033487 6.034471 6.551406 6.850879 5.302801 26 27 28 29 30 26 C 0.000000 27 H 1.090931 0.000000 28 H 1.089985 1.791360 0.000000 29 H 1.084492 1.785929 1.759828 0.000000 30 C 2.543869 2.819273 2.696809 3.490145 0.000000 31 H 3.480168 3.769382 3.718668 4.317041 1.089269 32 H 2.817327 3.244622 2.527337 3.765558 1.088265 33 H 2.702064 2.533381 2.939060 3.732011 1.091129 31 32 33 31 H 0.000000 32 H 1.785719 0.000000 33 H 1.785691 1.790613 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125684 1.481463 -0.064953 2 6 0 2.201673 0.220300 -0.114750 3 8 0 0.258055 -1.162756 -0.415393 4 8 0 -2.007559 -0.708770 -0.328685 5 8 0 -2.013545 0.467465 0.463910 6 8 0 0.947337 -0.436795 0.533260 7 8 0 1.849135 0.950402 -1.091683 8 8 0 0.046244 1.499785 0.577207 9 6 0 -1.010331 -1.617978 0.087752 10 6 0 -1.296498 -2.863311 -0.734638 11 1 0 -0.577960 -3.642282 -0.479320 12 1 0 -2.306053 -3.213348 -0.520321 13 1 0 -1.216415 -2.634642 -1.798102 14 6 0 -1.002149 -1.849417 1.584703 15 1 0 -1.961527 -2.287672 1.864283 16 1 0 -0.199171 -2.538492 1.849873 17 1 0 -0.867883 -0.912481 2.118374 18 6 0 3.063283 -1.008005 -0.551851 19 1 0 3.987517 -0.607909 -0.969854 20 1 0 3.291468 -1.647787 0.300981 21 1 0 2.531533 -1.566791 -1.320115 22 6 0 2.815750 0.908690 1.111526 23 1 0 2.875466 0.223387 1.957240 24 1 0 3.820307 1.229329 0.838911 25 1 0 2.219182 1.776894 1.373546 26 6 0 -1.055836 1.472555 -1.591906 27 1 0 -2.063767 1.437762 -2.007833 28 1 0 -0.546964 2.384981 -1.902701 29 1 0 -0.473780 0.627115 -1.942000 30 6 0 -1.801390 2.795392 0.449054 31 1 0 -1.937327 2.737166 1.528238 32 1 0 -1.173783 3.647413 0.195105 33 1 0 -2.771102 2.874572 -0.044858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7424912 0.6073654 0.4261541 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.8564187551 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.8321559828 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740157805 A.U. after 20 cycles Convg = 0.8614D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066268 0.000057045 0.000137077 2 6 0.000098568 0.000063707 -0.000140304 3 8 0.000198271 -0.000126871 0.000088766 4 8 0.000058770 0.000088160 0.000205203 5 8 0.000261977 0.000017951 -0.000303374 6 8 0.000032940 -0.000041920 -0.000082875 7 8 0.000115692 -0.000320810 0.000303043 8 8 -0.000315183 0.000021775 -0.000204881 9 6 -0.000104794 -0.000005227 -0.000044011 10 6 -0.000009045 0.000090948 0.000009500 11 1 0.000004565 -0.000021213 -0.000008645 12 1 -0.000013635 0.000041974 -0.000005179 13 1 -0.000021812 0.000007876 0.000026176 14 6 -0.000110417 -0.000014262 -0.000025597 15 1 0.000180180 0.000062364 -0.000095937 16 1 -0.000021895 0.000019438 0.000015225 17 1 0.000052837 -0.000084178 0.000017908 18 6 0.000215724 0.000023792 -0.000553619 19 1 -0.000465397 -0.000130133 0.000190668 20 1 -0.000093192 0.000011762 -0.000076222 21 1 -0.000087850 0.000446233 0.000600692 22 6 -0.001061266 -0.000282024 -0.000614041 23 1 0.000110785 -0.000795517 0.000878699 24 1 0.001432704 0.000324468 -0.000484138 25 1 -0.000559514 0.000567654 0.000082973 26 6 0.000060337 0.000089603 0.000064765 27 1 0.000063754 0.000007652 0.000055420 28 1 -0.000091793 -0.000175396 0.000072032 29 1 0.000017312 0.000143762 0.000004301 30 6 0.000015883 0.000026155 -0.000026161 31 1 -0.000006930 0.000010642 -0.000166619 32 1 -0.000077575 -0.000155435 0.000032208 33 1 0.000053731 0.000030023 0.000046949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432704 RMS 0.000287583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17701 0.00050 0.00094 0.00126 0.00149 Eigenvalues --- 0.00184 0.00223 0.00264 0.00289 0.00306 Eigenvalues --- 0.00381 0.00431 0.00552 0.00687 0.00886 Eigenvalues --- 0.01125 0.01284 0.01372 0.01663 0.01932 Eigenvalues --- 0.02177 0.02841 0.03381 0.03963 0.04318 Eigenvalues --- 0.04740 0.05369 0.05399 0.05623 0.05706 Eigenvalues --- 0.05798 0.05993 0.06060 0.06481 0.06982 Eigenvalues --- 0.07429 0.08190 0.08922 0.09285 0.09439 Eigenvalues --- 0.10054 0.10415 0.10482 0.10568 0.10678 Eigenvalues --- 0.10941 0.11142 0.11775 0.12030 0.12517 Eigenvalues --- 0.12655 0.13592 0.14309 0.16611 0.18782 Eigenvalues --- 0.18803 0.19598 0.19953 0.21272 0.21765 Eigenvalues --- 0.22739 0.23581 0.28169 0.30201 0.33874 Eigenvalues --- 0.37973 0.42268 0.46212 0.47319 0.51850 Eigenvalues --- 0.55269 0.56084 0.60162 0.62128 0.63503 Eigenvalues --- 0.65821 0.69002 0.70604 0.76769 0.78786 Eigenvalues --- 0.80319 0.80994 0.83224 0.84209 0.85232 Eigenvalues --- 0.85926 0.86604 0.86928 0.88163 0.88850 Eigenvalues --- 0.89914 0.90373 0.97802 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50723 -0.47925 -0.32056 -0.31865 0.26647 Y2 Z8 Y6 Z3 Z7 1 0.25506 0.20824 0.20577 0.12303 -0.11805 RFO step: Lambda0=1.479737027D-10 Lambda=-6.65569271D-05. Linear search not attempted -- option 19 set. TrRot= 0.000257 -0.001354 -0.000709 -0.102859 -0.000384 0.102839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91829 0.00007 0.00000 -0.00424 -0.00390 -1.92219 Y1 2.92532 0.00006 0.00000 0.00179 0.00048 2.92579 Z1 -0.07593 0.00014 0.00000 0.00080 -0.00076 -0.07669 X2 4.15461 0.00010 0.00000 -0.00028 0.00008 4.15470 Y2 0.04432 0.00006 0.00000 -0.00564 -0.00709 0.03723 Z2 -0.28781 -0.00014 0.00000 0.00145 0.00232 -0.28549 X3 0.27590 0.00020 0.00000 0.00915 0.00968 0.28558 Y3 -2.25503 -0.00013 0.00000 -0.00846 -0.00986 -2.26489 Z3 -0.84679 0.00009 0.00000 0.00534 0.00483 -0.84196 X4 -3.91984 0.00006 0.00000 0.00961 0.01008 -3.90976 Y4 -1.05721 0.00009 0.00000 -0.00127 -0.00257 -1.05978 Z4 -0.61417 0.00021 0.00000 -0.01816 -0.02032 -0.63449 X5 -3.73363 0.00026 0.00000 -0.00858 -0.00865 -3.74228 Y5 1.13508 0.00002 0.00000 -0.00109 -0.00233 1.13275 Z5 0.91663 -0.00030 0.00000 -0.01685 -0.01903 0.89760 X6 1.70625 0.00003 0.00000 0.00562 0.00549 1.71174 Y6 -1.02146 -0.00004 0.00000 -0.00363 -0.00498 -1.02644 Z6 0.94899 -0.00008 0.00000 0.00468 0.00466 0.95365 X7 3.58038 0.00012 0.00000 -0.00038 0.00071 3.58109 Y7 1.50249 -0.00032 0.00000 -0.01167 -0.01318 1.48932 Z7 -2.10429 0.00030 0.00000 -0.00301 -0.00241 -2.10670 X8 0.30609 -0.00032 0.00000 -0.00941 -0.00952 0.29656 Y8 2.76181 0.00002 0.00000 -0.00590 -0.00721 2.75460 Z8 1.10889 -0.00020 0.00000 0.00831 0.00761 1.11649 X9 -2.17131 -0.00010 0.00000 0.00356 0.00371 -2.16759 Y9 -2.93412 -0.00001 0.00000 0.00000 -0.00130 -2.93542 Z9 0.12235 -0.00004 0.00000 -0.00181 -0.00323 0.11911 X10 -2.91898 -0.00001 0.00000 0.00594 0.00665 -2.91234 Y10 -5.21111 0.00009 0.00000 -0.00569 -0.00704 -5.21815 Z10 -1.45948 0.00001 0.00000 0.00549 0.00387 -1.45561 X11 -1.67903 0.00000 0.00000 0.00594 0.00645 -1.67258 Y11 -6.79540 -0.00002 0.00000 -0.00403 -0.00539 -6.80079 Z11 -1.01681 -0.00001 0.00000 0.01126 0.01018 -1.00663 X12 -4.86909 -0.00001 0.00000 0.00582 0.00636 -4.86273 Y12 -5.72286 0.00004 0.00000 -0.00454 -0.00584 -5.72871 Z12 -1.03947 -0.00001 0.00000 0.00647 0.00413 -1.03535 X13 -2.75698 -0.00002 0.00000 0.00622 0.00770 -2.74928 Y13 -4.76065 0.00001 0.00000 -0.01248 -0.01392 -4.77457 Z13 -3.46427 0.00003 0.00000 0.00411 0.00254 -3.46173 X14 -2.15780 -0.00011 0.00000 -0.00770 -0.00863 -2.16643 Y14 -3.41630 -0.00001 0.00000 0.01187 0.01067 -3.40563 Z14 2.94389 -0.00003 0.00000 0.00003 -0.00137 2.94252 X15 -4.02542 0.00018 0.00000 -0.01540 -0.01655 -4.04198 Y15 -4.10382 0.00006 0.00000 0.03181 0.03067 -4.07314 Z15 3.48347 -0.00010 0.00000 -0.00131 -0.00340 3.48007 X16 -0.74485 -0.00002 0.00000 -0.02205 -0.02319 -0.76804 Y16 -4.84446 0.00002 0.00000 0.00004 -0.00117 -4.84563 Z16 3.40562 0.00002 0.00000 0.00837 0.00756 3.41318 X17 -1.74980 0.00005 0.00000 0.00674 0.00545 -1.74435 Y17 -1.68828 -0.00008 0.00000 0.01156 0.01039 -1.67788 Z17 3.97528 0.00002 0.00000 -0.00565 -0.00696 3.96832 X18 5.57988 0.00022 0.00000 -0.00676 -0.00610 5.57377 Y18 -2.38719 0.00002 0.00000 -0.00931 -0.01082 -2.39801 Z18 -1.16957 -0.00055 0.00000 0.00226 0.00377 -1.16580 X19 7.37238 -0.00047 0.00000 -0.01638 -0.01540 7.35698 Y19 -1.76201 -0.00013 0.00000 -0.01612 -0.01770 -1.77971 Z19 -1.97089 0.00019 0.00000 -0.01801 -0.01584 -1.98673 X20 5.93093 -0.00009 0.00000 0.00357 0.00360 5.93452 Y20 -3.65256 0.00001 0.00000 -0.00227 -0.00373 -3.65629 Z20 0.41805 -0.00008 0.00000 0.00540 0.00711 0.42516 X21 4.47580 -0.00009 0.00000 -0.02922 -0.02803 4.44777 Y21 -3.33537 0.00045 0.00000 -0.00975 -0.01130 -3.34666 Z21 -2.62371 0.00060 0.00000 0.02376 0.02488 -2.59883 X22 5.44379 -0.00106 0.00000 0.00783 0.00734 5.45113 Y22 1.21025 -0.00028 0.00000 0.00456 0.00318 1.21343 Z22 2.03329 -0.00061 0.00000 -0.00956 -0.00823 2.02506 X23 5.47043 0.00011 0.00000 0.07545 0.07433 5.54476 Y23 -0.11496 -0.00080 0.00000 -0.01260 -0.01392 -0.12888 Z23 3.61035 0.00088 0.00000 -0.01520 -0.01379 3.59656 X24 7.37868 0.00143 0.00000 -0.00642 -0.00669 7.37199 Y24 1.66916 0.00032 0.00000 0.06567 0.06423 1.73339 Z24 1.50244 -0.00048 0.00000 -0.04736 -0.04532 1.45711 X25 4.45876 -0.00056 0.00000 -0.03374 -0.03441 4.42434 Y25 2.92843 0.00057 0.00000 -0.02303 -0.02437 2.90406 Z25 2.56756 0.00008 0.00000 0.01891 0.01977 2.58733 X26 -1.82223 0.00006 0.00000 0.00939 0.01083 -1.81140 Y26 2.94385 0.00009 0.00000 0.01628 0.01484 2.95869 Z26 -2.96287 0.00006 0.00000 0.00191 0.00039 -2.96248 X27 -3.73519 0.00006 0.00000 0.01327 0.01501 -3.72018 Y27 3.04452 0.00001 0.00000 0.01398 0.01256 3.05707 Z27 -3.72477 0.00006 0.00000 -0.00702 -0.00927 -3.73404 X28 -0.73132 -0.00009 0.00000 0.00701 0.00870 -0.72262 Y28 4.59401 -0.00018 0.00000 0.02198 0.02050 4.61451 Z28 -3.53692 0.00007 0.00000 0.01554 0.01437 -3.52255 X29 -0.86302 0.00002 0.00000 0.01977 0.02145 -0.84157 Y29 1.27340 0.00014 0.00000 0.02378 0.02229 1.29570 Z29 -3.66254 0.00000 0.00000 -0.00176 -0.00284 -3.66538 X30 -2.97861 0.00002 0.00000 -0.00979 -0.00979 -2.98840 Y30 5.48743 0.00003 0.00000 -0.00433 -0.00558 5.48184 Z30 0.94895 -0.00003 0.00000 0.00924 0.00717 0.95612 X31 -3.21941 -0.00001 0.00000 -0.02450 -0.02528 -3.24469 Y31 5.36601 0.00001 0.00000 -0.01797 -0.01914 5.34687 Z31 2.98963 -0.00017 0.00000 0.00692 0.00477 2.99439 X32 -1.67204 -0.00008 0.00000 -0.00471 -0.00451 -1.67655 Y32 7.00401 -0.00016 0.00000 -0.00258 -0.00388 7.00013 Z32 0.47766 0.00003 0.00000 0.02861 0.02698 0.50464 X33 -4.80391 0.00005 0.00000 -0.00333 -0.00298 -4.80689 Y33 5.79926 0.00003 0.00000 0.00376 0.00250 5.80177 Z33 0.04197 0.00005 0.00000 -0.00134 -0.00412 0.03786 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.074333 0.001800 NO RMS Displacement 0.016224 0.001200 NO Predicted change in Energy=-3.374531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017177 1.548263 -0.040584 2 6 0 2.198571 0.019703 -0.151073 3 8 0 0.151124 -1.198528 -0.445544 4 8 0 -2.068955 -0.560811 -0.335758 5 8 0 -1.980328 0.599425 0.474988 6 8 0 0.905816 -0.543166 0.504649 7 8 0 1.895032 0.788114 -1.114818 8 8 0 0.156933 1.457673 0.590823 9 6 0 -1.147040 -1.553359 0.063031 10 6 0 -1.541143 -2.761325 -0.770274 11 1 0 -0.885091 -3.598823 -0.532685 12 1 0 -2.573244 -3.031501 -0.547883 13 1 0 -1.454856 -2.526594 -1.831868 14 6 0 -1.146427 -1.802180 1.557115 15 1 0 -2.138923 -2.155413 1.841573 16 1 0 -0.406431 -2.564195 1.806177 17 1 0 -0.923069 -0.887897 2.099947 18 6 0 2.949514 -1.268970 -0.616915 19 1 0 3.893148 -0.941782 -1.051333 20 1 0 3.140415 -1.934824 0.224984 21 1 0 2.353658 -1.770978 -1.375241 22 6 0 2.884612 0.642117 1.071614 23 1 0 2.934161 -0.068201 1.903216 24 1 0 3.901091 0.917271 0.771072 25 1 0 2.341262 1.536761 1.369158 26 6 0 -0.958551 1.565672 -1.567677 27 1 0 -1.968633 1.617732 -1.975971 28 1 0 -0.382393 2.441894 -1.864053 29 1 0 -0.445342 0.685652 -1.939634 30 6 0 -1.581392 2.900865 0.505958 31 1 0 -1.717014 2.829443 1.584565 32 1 0 -0.887190 3.704310 0.267046 33 1 0 -2.543696 3.070163 0.020032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.562266 0.000000 3 O 3.012272 2.400591 0.000000 4 O 2.375197 4.310787 2.312463 0.000000 5 O 1.446986 4.265118 2.936512 1.418208 0.000000 6 O 2.892967 1.554994 1.379103 3.091255 3.104227 7 O 3.195742 1.269407 2.726883 4.259076 4.193031 8 O 1.336195 2.605082 2.851227 3.144425 2.306056 9 C 3.106068 3.703171 1.438674 1.412130 2.344900 10 C 4.402219 4.701381 2.326273 2.304268 3.610845 11 H 5.172244 4.769521 2.615865 3.266470 4.454238 12 H 4.863428 5.677809 3.285185 2.530535 3.818565 13 H 4.472664 4.759856 2.502963 2.545538 3.920421 14 C 3.714138 4.174467 2.461438 2.444386 2.762987 15 H 4.303260 5.245534 3.375033 2.699708 3.079260 16 H 4.549269 4.158532 2.691869 3.371264 3.775938 17 H 3.244319 3.954171 2.780271 2.711586 2.443443 18 C 4.899346 1.562562 2.804517 5.075979 5.383911 19 H 5.597609 2.146279 3.799427 6.016964 6.261206 20 H 5.430285 2.201969 3.150810 5.416630 5.718998 21 H 4.915404 2.174667 2.458290 4.701546 5.274997 22 C 4.157168 1.533955 3.627906 5.288248 4.901574 23 H 4.690884 2.183787 3.813084 5.503349 5.161179 24 H 5.024569 2.134141 4.474262 6.249100 5.897439 25 H 3.642337 2.152425 3.946094 5.172675 4.511572 26 C 1.528317 3.790013 3.182980 2.696767 2.479948 27 H 2.157735 4.821778 3.842773 2.728812 2.654108 28 H 2.127573 3.932262 3.943284 3.767813 3.379231 29 H 2.162749 3.260784 2.477542 2.600425 2.862520 30 C 1.564154 4.798011 4.551043 3.595749 2.335965 31 H 2.184561 5.122391 4.882196 3.912203 2.504691 32 H 2.181758 4.824217 5.061986 4.466677 3.298257 33 H 2.156412 5.641248 5.069570 3.679122 2.574667 6 7 8 9 10 6 O 0.000000 7 O 2.318087 0.000000 8 O 2.138132 2.525571 0.000000 9 C 2.330179 4.015474 3.323435 0.000000 10 C 3.540235 4.952224 4.747209 1.519505 0.000000 11 H 3.690589 5.226202 5.283582 2.146490 1.090071 12 H 4.404939 5.905621 5.376169 2.142936 1.089810 13 H 3.868601 4.766886 4.933729 2.152343 1.090655 14 C 2.627643 4.806176 3.641307 1.514661 2.548038 15 H 3.695558 5.803223 4.459790 2.123562 2.747038 16 H 2.738709 5.006688 4.239091 2.146823 2.822150 17 H 2.451252 4.591886 2.990913 2.154536 3.482802 18 C 2.441597 2.364621 4.085550 4.162326 4.734621 19 H 3.391773 2.643679 4.734275 5.198012 5.737704 20 H 2.647330 3.280311 4.532553 4.307437 4.857018 21 H 2.671657 2.612874 4.372093 3.790893 4.064018 22 C 2.375285 2.404385 2.887304 4.700167 5.879054 23 H 2.509137 3.304783 3.429820 4.716798 5.867607 24 H 3.342982 2.756362 3.787247 5.664712 6.747275 25 H 2.670951 2.632438 2.320205 4.839738 6.174446 26 C 3.495368 2.992092 2.432096 3.524640 4.438262 27 H 4.368686 4.044473 3.336478 3.858544 4.562083 28 H 4.022539 2.912561 2.699255 4.501154 5.441741 29 H 3.051253 2.483580 2.713294 3.084837 3.801294 30 C 4.248242 4.379059 2.260924 4.497216 5.804376 31 H 4.406808 4.949805 2.526055 4.674280 6.069011 32 H 4.616533 4.260810 2.498479 5.268037 6.580890 33 H 5.018978 5.118393 3.196768 4.830056 5.969585 11 12 13 14 15 11 H 0.000000 12 H 1.780996 0.000000 13 H 1.778254 1.776046 0.000000 14 C 2.768300 2.824544 3.479240 0.000000 15 H 3.048381 2.581795 3.754983 1.091210 0.000000 16 H 2.601892 3.233427 3.786289 1.091006 1.780417 17 H 3.779062 3.785382 4.292703 1.086494 1.775290 18 C 4.487706 5.797597 4.738798 4.667703 5.720327 19 H 5.491852 6.814295 5.632230 5.739478 6.799095 20 H 4.421273 5.869065 5.069256 4.491011 5.525707 21 H 3.813189 5.152455 3.909507 4.566210 5.538860 22 C 5.896610 6.775428 6.107530 4.739154 5.801286 23 H 5.743309 6.717183 6.265623 4.447210 5.486023 24 H 6.708385 7.697367 6.879075 5.787117 6.860695 25 H 6.356146 6.978283 6.416225 4.831960 5.824722 26 C 5.267696 4.978073 4.130709 4.598049 5.182928 27 H 5.519927 4.901057 4.178537 4.985431 5.370221 28 H 6.206087 6.040711 5.083019 5.504572 6.160544 29 H 4.530962 4.503573 3.368866 4.348343 5.023684 30 C 6.618879 6.106334 5.910901 4.838674 5.259340 31 H 6.818904 6.295326 6.358292 4.666719 5.009277 32 H 7.346790 6.991282 6.599382 5.661529 6.195347 33 H 6.894334 6.128107 5.994897 5.296670 5.548738 16 17 18 19 20 16 H 0.000000 17 H 1.778536 0.000000 18 C 4.337205 4.745888 0.000000 19 H 5.411466 5.755816 1.089136 0.000000 20 H 3.934005 4.596025 1.090229 1.783739 0.000000 21 H 4.285872 4.857334 1.087251 1.778346 1.790685 22 C 4.653062 4.230467 2.550999 2.834217 2.724490 23 H 4.171206 3.948270 2.791620 3.226787 2.518588 24 H 5.634430 5.319499 2.758923 2.603325 3.001881 25 H 4.955668 4.131450 3.490929 3.796091 3.741616 26 C 5.361299 4.412791 4.920580 5.485701 5.680548 27 H 5.850952 4.897397 5.862445 6.462705 6.600548 28 H 6.207423 5.205107 5.140766 5.512716 5.994157 29 H 4.959246 4.361479 4.134632 4.718063 4.940660 30 C 5.739163 4.162801 6.259191 6.867436 6.764488 31 H 5.555005 3.835960 6.589385 7.255620 6.938395 32 H 6.472573 4.944611 6.343122 6.795287 6.929877 33 H 6.285237 4.755914 7.029163 7.660058 7.576346 21 22 23 24 25 21 H 0.000000 22 C 3.477361 0.000000 23 H 3.739614 1.094791 0.000000 24 H 3.771988 1.095110 1.785458 0.000000 25 H 4.298025 1.088187 1.792387 1.781725 0.000000 26 C 4.705422 4.752758 5.465331 5.431969 4.417533 27 H 5.525074 5.813226 6.475173 6.518478 5.456340 28 H 5.047099 4.746648 5.611811 5.255149 4.323334 29 H 3.766693 4.489778 5.172701 5.127675 4.408816 30 C 6.391373 5.036576 5.581926 5.836313 4.241828 31 H 6.818702 5.120788 5.489199 5.990098 4.264625 32 H 6.571071 4.924514 5.613520 5.563206 4.041759 33 H 7.026202 6.038854 6.588067 6.836248 5.294740 26 27 28 29 30 26 C 0.000000 27 H 1.090725 0.000000 28 H 1.089753 1.791069 0.000000 29 H 1.084514 1.786200 1.758994 0.000000 30 C 2.543744 2.820702 2.695404 3.489799 0.000000 31 H 3.479801 3.769480 3.718115 4.316593 1.089444 32 H 2.818700 3.248762 2.527864 3.765230 1.088356 33 H 2.701296 2.534617 2.935256 3.732194 1.091245 31 32 33 31 H 0.000000 32 H 1.786017 0.000000 33 H 1.785809 1.790858 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137065 1.475945 -0.065339 2 6 0 2.200287 0.231133 -0.112938 3 8 0 0.270236 -1.164779 -0.411554 4 8 0 -1.998029 -0.720815 -0.338368 5 8 0 -2.021013 0.454972 0.454293 6 8 0 0.952694 -0.431882 0.536623 7 8 0 1.843967 0.955459 -1.092624 8 8 0 0.032071 1.497384 0.581251 9 6 0 -0.998849 -1.623283 0.087426 10 6 0 -1.275728 -2.873506 -0.730606 11 1 0 -0.552711 -3.647096 -0.471647 12 1 0 -2.283351 -3.228931 -0.516002 13 1 0 -1.196163 -2.648393 -1.794806 14 6 0 -0.996317 -1.848278 1.585281 15 1 0 -1.958102 -2.282047 1.863764 16 1 0 -0.196374 -2.539208 1.855466 17 1 0 -0.860238 -0.909865 2.115688 18 6 0 3.066205 -0.994360 -0.548774 19 1 0 3.983548 -0.593069 -0.977336 20 1 0 3.303032 -1.628177 0.306087 21 1 0 2.526150 -1.557768 -1.305759 22 6 0 2.813631 0.929403 1.107408 23 1 0 2.913642 0.238854 1.951036 24 1 0 3.806289 1.287237 0.814403 25 1 0 2.190886 1.777878 1.383867 26 6 0 -1.060085 1.475075 -1.591716 27 1 0 -2.065419 1.432917 -2.012677 28 1 0 -0.558226 2.393429 -1.895568 29 1 0 -0.467655 0.637413 -1.943167 30 6 0 -1.823579 2.782579 0.452335 31 1 0 -1.966674 2.716111 1.530294 32 1 0 -1.198576 3.639574 0.208516 33 1 0 -2.790463 2.860168 -0.047595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7424148 0.6073167 0.4259894 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.7846888166 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.7604258657 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740154672 A.U. after 19 cycles Convg = 0.8005D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046621 -0.000062240 -0.000112042 2 6 0.000081257 -0.000052516 0.000103057 3 8 -0.000237497 -0.000140832 -0.000041000 4 8 0.000108803 0.000026164 0.000132540 5 8 0.000021340 -0.000049956 -0.000074435 6 8 0.000195546 0.000116691 0.000097167 7 8 -0.000155953 0.000085980 0.000043654 8 8 0.000173449 0.000020319 0.000027110 9 6 -0.000094845 0.000051243 -0.000036074 10 6 -0.000006091 0.000028180 0.000015188 11 1 0.000006826 -0.000014435 -0.000007305 12 1 -0.000000888 0.000024561 -0.000018705 13 1 0.000000991 0.000024203 -0.000011074 14 6 -0.000089211 -0.000116294 0.000024456 15 1 0.000226814 0.000055607 -0.000105076 16 1 -0.000085440 0.000099666 -0.000004237 17 1 0.000007023 -0.000038892 0.000056976 18 6 -0.000137523 -0.000021914 0.000277408 19 1 0.000181239 0.000029890 -0.000112072 20 1 0.000015552 0.000031010 -0.000066466 21 1 -0.000065391 -0.000205052 -0.000286062 22 6 0.001578170 0.000212904 0.000850205 23 1 -0.000128986 0.001284259 -0.001414004 24 1 -0.002207798 -0.000585257 0.000707529 25 1 0.000560606 -0.000867128 -0.000055827 26 6 0.000029745 -0.000018107 0.000026930 27 1 -0.000052511 0.000012582 -0.000021389 28 1 -0.000020387 -0.000014228 0.000006301 29 1 0.000007726 0.000043916 0.000097097 30 6 0.000013970 0.000173978 0.000073521 31 1 0.000043755 0.000033794 -0.000278791 32 1 -0.000151015 -0.000168323 0.000045542 33 1 0.000134102 0.000000226 0.000059878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207798 RMS 0.000384065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17701 0.00032 0.00094 0.00132 0.00154 Eigenvalues --- 0.00186 0.00240 0.00264 0.00303 0.00336 Eigenvalues --- 0.00388 0.00430 0.00553 0.00690 0.00887 Eigenvalues --- 0.01131 0.01284 0.01372 0.01665 0.01932 Eigenvalues --- 0.02177 0.02842 0.03381 0.03962 0.04319 Eigenvalues --- 0.04739 0.05372 0.05400 0.05626 0.05706 Eigenvalues --- 0.05800 0.05993 0.06060 0.06480 0.06982 Eigenvalues --- 0.07429 0.08189 0.08923 0.09285 0.09438 Eigenvalues --- 0.10053 0.10415 0.10482 0.10568 0.10679 Eigenvalues --- 0.10941 0.11142 0.11776 0.12030 0.12519 Eigenvalues --- 0.12656 0.13591 0.14309 0.16610 0.18785 Eigenvalues --- 0.18804 0.19598 0.19963 0.21275 0.21765 Eigenvalues --- 0.22743 0.23588 0.28166 0.30207 0.33871 Eigenvalues --- 0.37972 0.42286 0.46208 0.47321 0.51852 Eigenvalues --- 0.55269 0.56082 0.60172 0.62125 0.63502 Eigenvalues --- 0.65822 0.69021 0.70604 0.76771 0.78791 Eigenvalues --- 0.80319 0.80988 0.83225 0.84211 0.85232 Eigenvalues --- 0.85927 0.86604 0.86928 0.88161 0.88857 Eigenvalues --- 0.89913 0.90373 0.97802 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50729 -0.47947 -0.32032 -0.31857 0.26657 Y2 Z8 Y6 Z3 Z7 1 0.25514 0.20797 0.20590 0.12303 -0.11782 RFO step: Lambda0=8.980652738D-08 Lambda=-5.27696164D-05. Linear search not attempted -- option 19 set. TrRot= 0.000032 -0.000690 -0.000555 1.329037 -0.000102 -1.328932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92219 0.00005 0.00000 0.00111 0.00084 -1.92135 Y1 2.92579 -0.00006 0.00000 -0.00025 -0.00114 2.92465 Z1 -0.07669 -0.00011 0.00000 0.00146 0.00115 -0.07555 X2 4.15470 0.00008 0.00000 -0.00012 -0.00008 4.15461 Y2 0.03723 -0.00005 0.00000 0.00158 0.00135 0.03858 Z2 -0.28549 0.00010 0.00000 -0.00423 -0.00468 -0.29017 X3 0.28558 -0.00024 0.00000 0.00238 0.00267 0.28826 Y3 -2.26489 -0.00014 0.00000 -0.00746 -0.00804 -2.27293 Z3 -0.84196 -0.00004 0.00000 0.00135 0.00057 -0.84138 X4 -3.90976 0.00011 0.00000 0.00474 0.00490 -3.90486 Y4 -1.05978 0.00003 0.00000 -0.00167 -0.00271 -1.06249 Z4 -0.63449 0.00013 0.00000 -0.01048 -0.01124 -0.64573 X5 -3.74228 0.00002 0.00000 -0.00427 -0.00438 -3.74666 Y5 1.13275 -0.00005 0.00000 -0.00147 -0.00264 1.13011 Z5 0.89760 -0.00007 0.00000 -0.00965 -0.01018 0.88741 X6 1.71174 0.00020 0.00000 0.00346 0.00358 1.71532 Y6 -1.02644 0.00012 0.00000 -0.00649 -0.00709 -1.03353 Z6 0.95365 0.00010 0.00000 -0.00003 -0.00064 0.95301 X7 3.58109 -0.00016 0.00000 -0.00700 -0.00707 3.57402 Y7 1.48932 0.00009 0.00000 0.00165 0.00154 1.49086 Z7 -2.10670 0.00004 0.00000 -0.00133 -0.00165 -2.10835 X8 0.29656 0.00017 0.00000 -0.00183 -0.00211 0.29445 Y8 2.75460 0.00002 0.00000 -0.00586 -0.00663 2.74797 Z8 1.11649 0.00003 0.00000 0.00778 0.00750 1.12399 X9 -2.16759 -0.00009 0.00000 0.00035 0.00069 -2.16690 Y9 -2.93542 0.00005 0.00000 -0.00132 -0.00225 -2.93767 Z9 0.11911 -0.00004 0.00000 0.00012 -0.00078 0.11833 X10 -2.91234 -0.00001 0.00000 0.00240 0.00302 -2.90932 Y10 -5.21815 0.00003 0.00000 -0.00768 -0.00853 -5.22668 Z10 -1.45561 0.00002 0.00000 0.00774 0.00660 -1.44901 X11 -1.67258 0.00001 0.00000 -0.00185 -0.00108 -1.67366 Y11 -6.80079 -0.00001 0.00000 -0.00825 -0.00902 -6.80981 Z11 -1.00663 -0.00001 0.00000 0.02037 0.01910 -0.98752 X12 -4.86273 0.00000 0.00000 -0.00012 0.00054 -4.86219 Y12 -5.72871 0.00002 0.00000 -0.00202 -0.00312 -5.73182 Z12 -1.03535 -0.00002 0.00000 0.00266 0.00142 -1.03393 X13 -2.74928 0.00000 0.00000 0.01140 0.01202 -2.73726 Y13 -4.77457 0.00002 0.00000 -0.01776 -0.01840 -4.79297 Z13 -3.46173 -0.00001 0.00000 0.00566 0.00457 -3.45716 X14 -2.16643 -0.00009 0.00000 -0.00539 -0.00508 -2.17151 Y14 -3.40563 -0.00012 0.00000 0.00927 0.00806 -3.39756 Z14 2.94252 0.00002 0.00000 0.00231 0.00137 2.94389 X15 -4.04198 0.00023 0.00000 -0.00757 -0.00720 -4.04918 Y15 -4.07314 0.00006 0.00000 0.01567 0.01422 -4.05892 Z15 3.48007 -0.00011 0.00000 0.00056 -0.00049 3.47958 X16 -0.76804 -0.00009 0.00000 -0.00988 -0.00943 -0.77747 Y16 -4.84563 0.00010 0.00000 0.00760 0.00649 -4.83913 Z16 3.41318 0.00000 0.00000 0.01033 0.00928 3.42246 X17 -1.74435 0.00001 0.00000 -0.00351 -0.00340 -1.74775 Y17 -1.67788 -0.00004 0.00000 0.01171 0.01044 -1.66744 Z17 3.96832 0.00006 0.00000 -0.00232 -0.00308 3.96525 X18 5.57377 -0.00014 0.00000 0.00171 0.00203 5.57580 Y18 -2.39801 -0.00002 0.00000 0.00433 0.00434 -2.39366 Z18 -1.16580 0.00028 0.00000 -0.00992 -0.01057 -1.17637 X19 7.35698 0.00018 0.00000 -0.01137 -0.01110 7.34588 Y19 -1.77971 0.00003 0.00000 0.00974 0.01002 -1.76969 Z19 -1.98673 -0.00011 0.00000 -0.03478 -0.03533 -2.02206 X20 5.93452 0.00002 0.00000 0.02782 0.02823 5.96275 Y20 -3.65629 0.00003 0.00000 0.01345 0.01335 -3.64294 Z20 0.42516 -0.00007 0.00000 -0.00853 -0.00930 0.41586 X21 4.44777 -0.00007 0.00000 -0.01101 -0.01057 4.43720 Y21 -3.34666 -0.00021 0.00000 -0.00946 -0.00943 -3.35610 Z21 -2.59883 -0.00029 0.00000 0.00813 0.00735 -2.59147 X22 5.45113 0.00158 0.00000 -0.00338 -0.00352 5.44760 Y22 1.21343 0.00021 0.00000 0.00035 0.00003 1.21346 Z22 2.02506 0.00085 0.00000 -0.00248 -0.00278 2.02228 X23 5.54476 -0.00013 0.00000 -0.03841 -0.03845 5.50631 Y23 -0.12888 0.00128 0.00000 0.01329 0.01282 -0.11606 Z23 3.59656 -0.00141 0.00000 -0.00245 -0.00288 3.59368 X24 7.37199 -0.00221 0.00000 -0.00175 -0.00194 7.37006 Y24 1.73339 -0.00059 0.00000 -0.03159 -0.03165 1.70174 Z24 1.45711 0.00071 0.00000 0.01838 0.01817 1.47529 X25 4.42434 0.00056 0.00000 0.01502 0.01469 4.43903 Y25 2.90406 -0.00087 0.00000 0.01074 0.01026 2.91432 Z25 2.58733 -0.00006 0.00000 -0.01693 -0.01709 2.57024 X26 -1.81140 0.00003 0.00000 0.00999 0.00979 -1.80161 Y26 2.95869 -0.00002 0.00000 0.00863 0.00804 2.96673 Z26 -2.96248 0.00003 0.00000 0.00180 0.00150 -2.96098 X27 -3.72018 -0.00005 0.00000 0.01235 0.01215 -3.70802 Y27 3.05707 0.00001 0.00000 0.01182 0.01111 3.06818 Z27 -3.73404 -0.00002 0.00000 -0.00468 -0.00503 -3.73907 X28 -0.72262 -0.00002 0.00000 0.01310 0.01273 -0.70989 Y28 4.61451 -0.00001 0.00000 0.00998 0.00956 4.62407 Z28 -3.52255 0.00001 0.00000 0.01038 0.01027 -3.51228 X29 -0.84157 0.00001 0.00000 0.01228 0.01227 -0.82931 Y29 1.29570 0.00004 0.00000 0.01039 0.00998 1.30567 Z29 -3.66538 0.00010 0.00000 0.00132 0.00088 -3.66450 X30 -2.98840 0.00001 0.00000 -0.00240 -0.00297 -2.99136 Y30 5.48184 0.00017 0.00000 -0.00354 -0.00463 5.47721 Z30 0.95612 0.00007 0.00000 0.00587 0.00578 0.96190 X31 -3.24469 0.00004 0.00000 -0.01104 -0.01164 -3.25632 Y31 5.34687 0.00003 0.00000 -0.01059 -0.01192 5.33496 Z31 2.99439 -0.00028 0.00000 0.00424 0.00413 2.99853 X32 -1.67655 -0.00015 0.00000 -0.00028 -0.00100 -1.67754 Y32 7.00013 -0.00017 0.00000 -0.00232 -0.00324 6.99690 Z32 0.50464 0.00005 0.00000 0.01660 0.01669 0.52134 X33 -4.80689 0.00013 0.00000 0.00145 0.00088 -4.80601 Y33 5.80177 0.00000 0.00000 0.00001 -0.00119 5.80058 Z33 0.03786 0.00006 0.00000 -0.00051 -0.00061 0.03725 Item Value Threshold Converged? Maximum Force 0.002208 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.038454 0.001800 NO RMS Displacement 0.010378 0.001200 NO Predicted change in Energy=-2.644351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016733 1.547661 -0.039977 2 6 0 2.198527 0.020418 -0.153550 3 8 0 0.152539 -1.202783 -0.445240 4 8 0 -2.066365 -0.562243 -0.341704 5 8 0 -1.982646 0.598028 0.469599 6 8 0 0.907709 -0.546919 0.504309 7 8 0 1.891290 0.788928 -1.115693 8 8 0 0.155817 1.454165 0.594792 9 6 0 -1.146676 -1.554547 0.062619 10 6 0 -1.539546 -2.765839 -0.766782 11 1 0 -0.885662 -3.603596 -0.522575 12 1 0 -2.572960 -3.033150 -0.547132 13 1 0 -1.448495 -2.536329 -1.829452 14 6 0 -1.149115 -1.797914 1.557838 15 1 0 -2.142735 -2.147890 1.841312 16 1 0 -0.411420 -2.560760 1.811086 17 1 0 -0.924867 -0.882372 2.098318 18 6 0 2.950586 -1.266672 -0.622510 19 1 0 3.887274 -0.936479 -1.070028 20 1 0 3.155352 -1.927761 0.220065 21 1 0 2.348066 -1.775970 -1.371349 22 6 0 2.882748 0.642134 1.070143 23 1 0 2.913812 -0.061415 1.901692 24 1 0 3.900067 0.900523 0.780689 25 1 0 2.349034 1.542193 1.360114 26 6 0 -0.953371 1.569926 -1.566885 27 1 0 -1.962202 1.623612 -1.978631 28 1 0 -0.375655 2.446953 -1.858620 29 1 0 -0.438849 0.690931 -1.939171 30 6 0 -1.582962 2.898413 0.509017 31 1 0 -1.723172 2.823137 1.586752 32 1 0 -0.887717 3.702597 0.275879 33 1 0 -2.543232 3.069533 0.019712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.561357 0.000000 3 O 3.016020 2.401535 0.000000 4 O 2.375808 4.308619 2.311827 0.000000 5 O 1.447224 4.266632 2.939195 1.418257 0.000000 6 O 2.896030 1.555912 1.379160 3.092100 3.109060 7 O 3.192090 1.269142 2.727577 4.252970 4.190104 8 O 1.336617 2.605438 2.853252 3.143408 2.306873 9 C 3.106623 3.703732 1.438617 1.412080 2.344793 10 C 4.405435 4.702390 2.325873 2.305225 3.611174 11 H 5.175473 4.773037 2.616819 3.267506 4.454371 12 H 4.864450 5.678580 3.284657 2.530656 3.816761 13 H 4.479689 4.758821 2.501539 2.547974 3.923665 14 C 3.709907 4.176348 2.461870 2.444686 2.760357 15 H 4.297002 5.246674 3.374882 2.699198 3.073645 16 H 4.546643 4.163424 2.693169 3.371560 3.774424 17 H 3.238179 3.954937 2.780856 2.712786 2.441967 18 C 4.898922 1.562728 2.804384 5.073940 5.385776 19 H 5.592963 2.146497 3.795988 6.009686 6.259482 20 H 5.436219 2.202386 3.159922 5.426467 5.730698 21 H 4.913344 2.175410 2.450829 4.692601 5.270676 22 C 4.154311 1.533660 3.626864 5.285599 4.902515 23 H 4.669945 2.177693 3.799400 5.485054 5.144031 24 H 5.026649 2.131344 4.468866 6.244819 5.898694 25 H 3.645364 2.151657 3.952062 5.178860 4.521937 26 C 1.528384 3.785889 3.188894 2.699254 2.480174 27 H 2.158253 4.817968 3.848627 2.732827 2.654444 28 H 2.127714 3.927053 3.949329 3.770251 3.379578 29 H 2.162145 3.254809 2.483490 2.602143 2.862535 30 C 1.564143 4.798074 4.554381 3.596325 2.335182 31 H 2.184524 5.124803 4.884191 3.911205 2.503291 32 H 2.181780 4.823666 5.066054 4.467604 3.297689 33 H 2.156353 5.640159 5.073071 3.680737 2.573906 6 7 8 9 10 6 O 0.000000 7 O 2.318691 0.000000 8 O 2.139595 2.525899 0.000000 9 C 2.330429 4.013669 3.321452 0.000000 10 C 3.539538 4.952650 4.747270 1.519698 0.000000 11 H 3.689707 5.230442 5.283382 2.146900 1.090429 12 H 4.404761 5.904327 5.374589 2.142976 1.089792 13 H 3.867284 4.766650 4.937085 2.152887 1.090978 14 C 2.627819 4.804538 3.634050 1.514897 2.548170 15 H 3.695388 5.800184 4.451062 2.123190 2.747335 16 H 2.739219 5.008884 4.233290 2.147138 2.821370 17 H 2.451883 4.588448 2.981253 2.155247 3.483400 18 C 2.441539 2.364494 4.086014 4.164112 4.735990 19 H 3.392359 2.638762 4.733981 5.196687 5.734884 20 H 2.653190 3.280626 4.535973 4.321056 4.870144 21 H 2.665200 2.617768 4.370977 3.783982 4.056953 22 C 2.373773 2.404665 2.884702 4.698592 5.877521 23 H 2.492558 3.297461 3.407566 4.700978 5.853807 24 H 3.335519 2.764761 3.789523 5.657969 6.739901 25 H 2.678472 2.628033 2.324580 4.846987 6.180929 26 C 3.497784 2.984230 2.432395 3.529162 4.447767 27 H 4.371794 4.036182 3.337247 3.864256 4.573237 28 H 4.024143 2.905172 2.699503 4.505289 5.451601 29 H 3.052226 2.473311 2.712401 3.090364 3.812517 30 C 4.251327 4.377218 2.261982 4.496496 5.806316 31 H 4.410272 4.950308 2.527582 4.671129 6.067083 32 H 4.618888 4.260143 2.499223 5.267837 6.584276 33 H 5.022206 5.114224 3.197655 4.830561 5.973067 11 12 13 14 15 11 H 0.000000 12 H 1.781287 0.000000 13 H 1.778698 1.776400 0.000000 14 C 2.767311 2.825604 3.479744 0.000000 15 H 3.047502 2.583300 3.755977 1.090927 0.000000 16 H 2.599689 3.233666 3.785451 1.090992 1.780120 17 H 3.778316 3.786880 4.293849 1.086565 1.775047 18 C 4.493106 5.799628 4.735045 4.673723 5.726158 19 H 5.494919 6.812054 5.621982 5.745691 6.804736 20 H 4.437311 5.884219 5.076050 4.509427 5.544963 21 H 3.810201 5.145516 3.898959 4.561896 5.534150 22 C 5.896090 6.774071 6.104911 4.737890 5.799518 23 H 5.732374 6.703179 6.251109 4.431821 5.470438 24 H 6.699909 7.690056 6.872547 5.777522 6.850781 25 H 6.362933 6.985512 6.420974 4.840708 5.833031 26 C 5.278304 4.985105 4.144324 4.598321 5.181945 27 H 5.531974 4.909954 4.194193 4.987440 5.371106 28 H 6.217255 6.048113 5.097542 5.503573 6.158299 29 H 4.544155 4.512314 3.383287 4.350620 5.025354 30 C 6.620161 6.105652 5.918019 4.831536 5.249146 31 H 6.815686 6.290604 6.361586 4.656660 4.995192 32 H 7.349693 6.991973 6.608411 5.653969 6.184970 33 H 6.897264 6.129024 6.003627 5.291637 5.540770 16 17 18 19 20 16 H 0.000000 17 H 1.778516 0.000000 18 C 4.347429 4.750761 0.000000 19 H 5.423825 5.761775 1.089351 0.000000 20 H 3.956500 4.611817 1.090368 1.784010 0.000000 21 H 4.284688 4.852752 1.087738 1.778960 1.790908 22 C 4.653930 4.228379 2.552100 2.842784 2.720534 23 H 4.160781 3.930406 2.797426 3.247227 2.523778 24 H 5.624154 5.309882 2.750857 2.607660 2.977934 25 H 4.965652 4.140276 3.490327 3.796786 3.740380 26 C 5.363484 4.410022 4.917216 5.473644 5.684067 27 H 5.854558 4.896686 5.859035 6.449496 6.605746 28 H 6.208478 5.200326 5.136424 5.499277 5.993919 29 H 4.963735 4.360368 4.129658 4.703107 4.943494 30 C 5.733277 4.153709 6.259501 6.864639 6.769570 31 H 5.545932 3.824890 6.591767 7.257430 6.945420 32 H 6.466325 4.934025 6.342973 6.792130 6.931844 33 H 6.281229 4.749448 7.028311 7.654219 7.582015 21 22 23 24 25 21 H 0.000000 22 C 3.477642 0.000000 23 H 3.737990 1.089688 0.000000 24 H 3.768765 1.088801 1.776139 0.000000 25 H 4.297802 1.085836 1.784332 1.775719 0.000000 26 C 4.704545 4.746633 5.444943 5.432777 4.412933 27 H 5.523076 5.807914 6.455365 6.519425 5.453495 28 H 5.048680 4.738376 5.590389 5.257299 4.313093 29 H 3.764960 4.482338 5.153503 5.125209 4.402525 30 C 6.390511 5.034702 5.560675 5.842001 4.245503 31 H 6.817414 5.122319 5.470050 5.997249 4.274932 32 H 6.572546 4.920741 5.591304 5.570398 4.039737 33 H 7.024155 6.036301 6.566888 6.841037 5.297520 26 27 28 29 30 26 C 0.000000 27 H 1.090943 0.000000 28 H 1.089973 1.791487 0.000000 29 H 1.084418 1.786632 1.759004 0.000000 30 C 2.543744 2.820875 2.695758 3.489355 0.000000 31 H 3.479735 3.769344 3.718589 4.316007 1.089421 32 H 2.819286 3.249541 2.528821 3.765377 1.088316 33 H 2.700698 2.534099 2.934983 3.731406 1.091247 31 32 33 31 H 0.000000 32 H 1.786008 0.000000 33 H 1.785728 1.790844 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136478 1.476141 -0.065966 2 6 0 2.200274 0.232275 -0.112332 3 8 0 0.272315 -1.168349 -0.409987 4 8 0 -1.994985 -0.721370 -0.345921 5 8 0 -2.023725 0.454258 0.446875 6 8 0 0.954137 -0.434711 0.538156 7 8 0 1.841469 0.956157 -1.091094 8 8 0 0.030533 1.494690 0.585408 9 6 0 -0.998705 -1.623662 0.086820 10 6 0 -1.273243 -2.877237 -0.727219 11 1 0 -0.552830 -3.651154 -0.460585 12 1 0 -2.282667 -3.229825 -0.516527 13 1 0 -1.187173 -2.657232 -1.792311 14 6 0 -1.001513 -1.843052 1.585744 15 1 0 -1.965053 -2.273537 1.862144 16 1 0 -0.204229 -2.534933 1.861249 17 1 0 -0.865184 -0.903207 2.113691 18 6 0 3.067635 -0.991784 -0.549918 19 1 0 3.978530 -0.588499 -0.990731 20 1 0 3.316777 -1.619420 0.306180 21 1 0 2.522300 -1.563054 -1.297871 22 6 0 2.810444 0.929999 1.109546 23 1 0 2.890391 0.244814 1.953081 24 1 0 3.805610 1.271217 0.829008 25 1 0 2.196675 1.784712 1.377485 26 6 0 -1.053377 1.480090 -1.592084 27 1 0 -2.057054 1.439567 -2.017699 28 1 0 -0.549666 2.399327 -1.890944 29 1 0 -0.459369 0.643412 -1.942920 30 6 0 -1.825390 2.780994 0.452977 31 1 0 -1.974005 2.710587 1.529915 32 1 0 -1.199135 3.638789 0.215441 33 1 0 -2.789751 2.860459 -0.051515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421797 0.6075395 0.4260720 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.8076532875 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.7833912170 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740152327 A.U. after 15 cycles Convg = 0.9836D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060269 -0.000055844 0.000030706 2 6 -0.000179955 -0.000078214 0.000135735 3 8 -0.000099303 0.000046725 0.000100738 4 8 0.000106705 -0.000033472 0.000168073 5 8 0.000156558 0.000079953 -0.000155033 6 8 0.000038982 0.000092798 -0.000053532 7 8 -0.000071375 0.000109985 -0.000030681 8 8 -0.000198822 -0.000108471 -0.000222160 9 6 -0.000051831 -0.000011897 -0.000018266 10 6 0.000069086 -0.000003842 -0.000078501 11 1 -0.000123861 0.000180630 -0.000060184 12 1 -0.000014243 0.000005927 -0.000030937 13 1 -0.000034009 0.000002280 0.000201708 14 6 0.000045316 -0.000039847 -0.000079801 15 1 0.000052800 -0.000012472 -0.000034984 16 1 -0.000072447 0.000094032 -0.000047435 17 1 0.000009807 -0.000083604 -0.000018445 18 6 -0.000062532 -0.000065700 0.000107699 19 1 0.000073250 -0.000033468 -0.000020654 20 1 -0.000036701 0.000096694 -0.000076268 21 1 0.000143680 -0.000000647 -0.000085730 22 6 -0.001300808 -0.000116675 -0.000479441 23 1 0.000146783 -0.000986397 0.001117524 24 1 0.001598247 0.000474158 -0.000527347 25 1 -0.000301212 0.000499314 0.000043164 26 6 -0.000044336 0.000069627 0.000054314 27 1 0.000070481 -0.000001633 0.000071622 28 1 -0.000103546 -0.000132759 0.000033907 29 1 0.000012770 -0.000026060 0.000043812 30 6 0.000034346 0.000139297 0.000058916 31 1 0.000064569 0.000040274 -0.000256359 32 1 -0.000130491 -0.000150620 0.000032942 33 1 0.000141824 0.000009928 0.000074897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598247 RMS 0.000289979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17702 0.00013 0.00096 0.00133 0.00156 Eigenvalues --- 0.00191 0.00249 0.00265 0.00307 0.00384 Eigenvalues --- 0.00430 0.00446 0.00559 0.00690 0.00887 Eigenvalues --- 0.01142 0.01284 0.01377 0.01670 0.01933 Eigenvalues --- 0.02178 0.02847 0.03383 0.03967 0.04319 Eigenvalues --- 0.04742 0.05373 0.05401 0.05626 0.05706 Eigenvalues --- 0.05800 0.05993 0.06060 0.06479 0.06984 Eigenvalues --- 0.07430 0.08189 0.08923 0.09286 0.09439 Eigenvalues --- 0.10056 0.10415 0.10483 0.10568 0.10679 Eigenvalues --- 0.10941 0.11142 0.11777 0.12030 0.12521 Eigenvalues --- 0.12656 0.13593 0.14309 0.16611 0.18787 Eigenvalues --- 0.18809 0.19598 0.19979 0.21279 0.21766 Eigenvalues --- 0.22754 0.23606 0.28165 0.30223 0.33875 Eigenvalues --- 0.37975 0.42343 0.46210 0.47320 0.51855 Eigenvalues --- 0.55267 0.56080 0.60192 0.62124 0.63501 Eigenvalues --- 0.65823 0.69072 0.70605 0.76771 0.78796 Eigenvalues --- 0.80321 0.80991 0.83229 0.84212 0.85231 Eigenvalues --- 0.85925 0.86605 0.86928 0.88164 0.88854 Eigenvalues --- 0.89917 0.90372 0.97804 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50738 -0.47984 -0.31973 -0.31834 0.26698 Y2 Z8 Y6 Z3 Z7 1 0.25530 0.20727 0.20645 0.12284 -0.11755 RFO step: Lambda0=1.873930226D-07 Lambda=-3.58848361D-05. Linear search not attempted -- option 19 set. TrRot= 0.000130 0.001446 0.001391 0.559149 0.000131 -0.559177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92135 0.00006 0.00000 0.00346 0.00366 -1.91769 Y1 2.92465 -0.00006 0.00000 -0.00120 0.00030 2.92495 Z1 -0.07555 0.00003 0.00000 -0.00311 -0.00171 -0.07725 X2 4.15461 -0.00018 0.00000 0.00372 0.00382 4.15843 Y2 0.03858 -0.00008 0.00000 0.00548 0.00679 0.04537 Z2 -0.29017 0.00014 0.00000 0.00364 0.00456 -0.28560 X3 0.28826 -0.00010 0.00000 -0.00564 -0.00567 0.28259 Y3 -2.27293 0.00005 0.00000 0.00540 0.00678 -2.26615 Z3 -0.84138 0.00010 0.00000 0.00153 0.00304 -0.83834 X4 -3.90486 0.00011 0.00000 -0.00639 -0.00636 -3.91122 Y4 -1.06249 -0.00003 0.00000 0.00172 0.00323 -1.05925 Z4 -0.64573 0.00017 0.00000 0.01697 0.01887 -0.62686 X5 -3.74666 0.00016 0.00000 0.01100 0.01126 -3.73539 Y5 1.13011 0.00008 0.00000 0.00131 0.00293 1.13304 Z5 0.88741 -0.00016 0.00000 0.01446 0.01618 0.90360 X6 1.71532 0.00004 0.00000 -0.00803 -0.00783 1.70749 Y6 -1.03353 0.00009 0.00000 0.00678 0.00824 -1.02529 Z6 0.95301 -0.00005 0.00000 0.00137 0.00264 0.95565 X7 3.57402 -0.00007 0.00000 0.00393 0.00387 3.57789 Y7 1.49086 0.00011 0.00000 0.01345 0.01465 1.50551 Z7 -2.10835 -0.00003 0.00000 0.01062 0.01151 -2.09685 X8 0.29445 -0.00020 0.00000 0.00715 0.00748 0.30193 Y8 2.74797 -0.00011 0.00000 0.00925 0.01077 2.75874 Z8 1.12399 -0.00022 0.00000 -0.00997 -0.00880 1.11519 X9 -2.16690 -0.00005 0.00000 -0.00282 -0.00277 -2.16967 Y9 -2.93767 -0.00001 0.00000 -0.00089 0.00063 -2.93704 Z9 0.11833 -0.00002 0.00000 0.00301 0.00485 0.12318 X10 -2.90932 0.00007 0.00000 -0.00640 -0.00658 -2.91590 Y10 -5.22668 0.00000 0.00000 0.00739 0.00882 -5.21786 Z10 -1.44901 -0.00008 0.00000 -0.00637 -0.00429 -1.45330 X11 -1.67366 -0.00012 0.00000 -0.00878 -0.00896 -1.68262 Y11 -6.80981 0.00018 0.00000 0.00396 0.00538 -6.80443 Z11 -0.98752 -0.00006 0.00000 -0.01388 -0.01183 -0.99935 X12 -4.86219 -0.00001 0.00000 -0.00706 -0.00721 -4.86940 Y12 -5.73182 0.00001 0.00000 0.00843 0.00994 -5.72188 Z12 -1.03393 -0.00003 0.00000 -0.00810 -0.00577 -1.03969 X13 -2.73726 -0.00003 0.00000 -0.00638 -0.00677 -2.74403 Y13 -4.79297 0.00000 0.00000 0.01621 0.01749 -4.77548 Z13 -3.45716 0.00020 0.00000 -0.00399 -0.00196 -3.45912 X14 -2.17151 0.00005 0.00000 0.00370 0.00405 -2.16746 Y14 -3.39756 -0.00004 0.00000 -0.01419 -0.01248 -3.41004 Z14 2.94389 -0.00008 0.00000 0.00033 0.00220 2.94609 X15 -4.04918 0.00005 0.00000 0.00807 0.00847 -4.04071 Y15 -4.05892 -0.00001 0.00000 -0.02638 -0.02458 -4.08350 Z15 3.47958 -0.00003 0.00000 0.00006 0.00219 3.48176 X16 -0.77747 -0.00007 0.00000 0.01172 0.01209 -0.76538 Y16 -4.83913 0.00009 0.00000 -0.00878 -0.00707 -4.84621 Z16 3.42246 -0.00005 0.00000 -0.00834 -0.00653 3.41593 X17 -1.74775 0.00001 0.00000 -0.00325 -0.00272 -1.75047 Y17 -1.66744 -0.00008 0.00000 -0.01689 -0.01511 -1.68256 Z17 3.96525 -0.00002 0.00000 0.00740 0.00910 3.97435 X18 5.57580 -0.00006 0.00000 -0.00091 -0.00098 5.57482 Y18 -2.39366 -0.00007 0.00000 0.00745 0.00865 -2.38501 Z18 -1.17637 0.00011 0.00000 -0.00336 -0.00242 -1.17879 X19 7.34588 0.00007 0.00000 0.00786 0.00771 7.35360 Y19 -1.76969 -0.00003 0.00000 0.00660 0.00770 -1.76199 Z19 -2.02206 -0.00002 0.00000 0.01363 0.01433 -2.00773 X20 5.96275 -0.00004 0.00000 -0.01568 -0.01561 5.94714 Y20 -3.64294 0.00010 0.00000 -0.00544 -0.00414 -3.64708 Z20 0.41586 -0.00008 0.00000 -0.01077 -0.00979 0.40607 X21 4.43720 0.00014 0.00000 0.00893 0.00867 4.44588 Y21 -3.35610 0.00000 0.00000 0.02097 0.02211 -3.33399 Z21 -2.59147 -0.00009 0.00000 -0.02005 -0.01892 -2.61040 X22 5.44760 -0.00130 0.00000 0.00040 0.00079 5.44840 Y22 1.21346 -0.00012 0.00000 -0.00643 -0.00500 1.20846 Z22 2.02228 -0.00048 0.00000 0.01088 0.01158 2.03386 X23 5.50631 0.00015 0.00000 0.00622 0.00674 5.51305 Y23 -0.11606 -0.00099 0.00000 -0.01776 -0.01622 -0.13228 Z23 3.59368 0.00112 0.00000 0.00659 0.00738 3.60106 X24 7.37006 0.00160 0.00000 0.00370 0.00404 7.37410 Y24 1.70174 0.00047 0.00000 0.00252 0.00386 1.70560 Z24 1.47529 -0.00053 0.00000 0.01019 0.01065 1.48593 X25 4.43903 -0.00030 0.00000 -0.00263 -0.00213 4.43690 Y25 2.91432 0.00050 0.00000 -0.00896 -0.00746 2.90686 Z25 2.57024 0.00004 0.00000 0.02012 0.02082 2.59106 X26 -1.80161 -0.00004 0.00000 -0.00732 -0.00744 -1.80905 Y26 2.96673 0.00007 0.00000 -0.01709 -0.01579 2.95094 Z26 -2.96098 0.00005 0.00000 -0.00337 -0.00198 -2.96296 X27 -3.70802 0.00007 0.00000 -0.01032 -0.01052 -3.71855 Y27 3.06818 0.00000 0.00000 -0.02250 -0.02120 3.04698 Z27 -3.73907 0.00007 0.00000 0.00413 0.00572 -3.73335 X28 -0.70989 -0.00010 0.00000 -0.01118 -0.01131 -0.72120 Y28 4.62407 -0.00013 0.00000 -0.01962 -0.01839 4.60568 Z28 -3.51228 0.00003 0.00000 -0.01655 -0.01540 -3.52768 X29 -0.82931 0.00001 0.00000 -0.00958 -0.00982 -0.83912 Y29 1.30567 -0.00003 0.00000 -0.02034 -0.01913 1.28654 Z29 -3.66450 0.00004 0.00000 0.00137 0.00277 -3.66173 X30 -2.99136 0.00003 0.00000 0.00655 0.00694 -2.98443 Y30 5.47721 0.00014 0.00000 0.00455 0.00615 5.48336 Z30 0.96190 0.00006 0.00000 -0.01412 -0.01278 0.94912 X31 -3.25632 0.00006 0.00000 0.01983 0.02045 -3.23587 Y31 5.33496 0.00004 0.00000 0.01942 0.02117 5.35612 Z31 2.99853 -0.00026 0.00000 -0.01244 -0.01106 2.98747 X32 -1.67754 -0.00013 0.00000 0.00117 0.00156 -1.67599 Y32 6.99690 -0.00015 0.00000 0.00226 0.00379 7.00069 Z32 0.52134 0.00003 0.00000 -0.03334 -0.03225 0.48908 X33 -4.80601 0.00014 0.00000 0.00076 0.00105 -4.80496 Y33 5.80058 0.00001 0.00000 -0.00439 -0.00280 5.79778 Z33 0.03725 0.00007 0.00000 -0.00444 -0.00292 0.03433 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.032251 0.001800 NO RMS Displacement 0.010705 0.001200 NO Predicted change in Energy=-1.810691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014796 1.547818 -0.040881 2 6 0 2.200548 0.024011 -0.151135 3 8 0 0.149539 -1.199196 -0.443629 4 8 0 -2.069729 -0.560532 -0.331718 5 8 0 -1.976685 0.599577 0.478164 6 8 0 0.903566 -0.542559 0.505707 7 8 0 1.893338 0.796681 -1.109604 8 8 0 0.159775 1.459862 0.590134 9 6 0 -1.148140 -1.554214 0.065186 10 6 0 -1.543028 -2.761171 -0.769052 11 1 0 -0.890404 -3.600747 -0.528836 12 1 0 -2.576774 -3.027888 -0.550183 13 1 0 -1.452076 -2.527073 -1.830488 14 6 0 -1.146970 -1.804516 1.559002 15 1 0 -2.138253 -2.160898 1.842470 16 1 0 -0.405020 -2.564503 1.807631 17 1 0 -0.926309 -0.890370 2.103135 18 6 0 2.950066 -1.262094 -0.623789 19 1 0 3.891356 -0.932404 -1.062445 20 1 0 3.147093 -1.929951 0.214885 21 1 0 2.352656 -1.764270 -1.381364 22 6 0 2.883167 0.639488 1.076270 23 1 0 2.917379 -0.069997 1.905599 24 1 0 3.902206 0.902565 0.786322 25 1 0 2.347905 1.538244 1.371132 26 6 0 -0.957307 1.561568 -1.567933 27 1 0 -1.967770 1.612392 -1.975605 28 1 0 -0.381641 2.437219 -1.866768 29 1 0 -0.444044 0.680810 -1.937706 30 6 0 -1.579290 2.901669 0.502255 31 1 0 -1.712351 2.834338 1.580899 32 1 0 -0.886893 3.704603 0.258812 33 1 0 -2.542674 3.068051 0.018168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.559856 0.000000 3 O 3.010643 2.405915 0.000000 4 O 2.375418 4.313881 2.312048 0.000000 5 O 1.446997 4.263398 2.933618 1.417891 0.000000 6 O 2.889386 1.560322 1.378756 3.089027 3.098561 7 O 3.188043 1.268882 2.732743 4.260638 4.187712 8 O 1.336239 2.603056 2.852957 3.146823 2.305882 9 C 3.106708 3.708274 1.438367 1.412184 2.344323 10 C 4.401892 4.706742 2.326037 2.304667 3.610849 11 H 5.173132 4.778651 2.618432 3.266890 4.453849 12 H 4.861713 5.682968 3.284547 2.528373 3.817866 13 H 4.471985 4.761294 2.500361 2.548547 3.921865 14 C 3.716886 4.180185 2.461276 2.444137 2.763386 15 H 4.308566 5.251045 3.374183 2.700548 3.083448 16 H 4.549726 4.162469 2.690682 3.371049 3.774787 17 H 3.247983 3.961699 2.781875 2.710113 2.442081 18 C 4.894438 1.561809 2.807021 5.076991 5.380798 19 H 5.591549 2.145705 3.802014 6.017208 6.257343 20 H 5.429697 2.201791 3.154833 5.421191 5.720220 21 H 4.909842 2.175901 2.460158 4.701939 5.271508 22 C 4.155383 1.533396 3.628165 5.287122 4.896681 23 H 4.676335 2.180101 3.801960 5.487938 5.141766 24 H 5.027676 2.132211 4.473555 6.249374 5.894754 25 H 3.647140 2.152188 3.952184 5.178808 4.514484 26 C 1.528196 3.787274 3.179778 2.696112 2.480135 27 H 2.157658 4.819390 3.838616 2.726602 2.654591 28 H 2.127388 3.928698 3.940938 3.767297 3.379319 29 H 2.162269 3.258387 2.473667 2.600573 2.862169 30 C 1.564149 4.795311 4.549796 3.594840 2.336265 31 H 2.184465 5.119439 4.882084 3.912922 2.506004 32 H 2.181260 4.821526 5.061113 4.465333 3.298022 33 H 2.156156 5.638528 5.066623 3.675964 2.573967 6 7 8 9 10 6 O 0.000000 7 O 2.320009 0.000000 8 O 2.137766 2.516775 0.000000 9 C 2.329593 4.019630 3.327291 0.000000 10 C 3.540208 4.958115 4.750163 1.519419 0.000000 11 H 3.693388 5.236782 5.288169 2.146529 1.090188 12 H 4.405058 5.909500 5.378562 2.142753 1.089804 13 H 3.865896 4.770620 4.934889 2.152304 1.090744 14 C 2.628053 4.809486 3.647252 1.514641 2.547918 15 H 3.695757 5.806526 4.467570 2.123000 2.744935 16 H 2.737820 5.009019 4.242264 2.146864 2.823656 17 H 2.453812 4.595459 2.998723 2.154793 3.482771 18 C 2.445742 2.364582 4.082692 4.165971 4.738800 19 H 3.396758 2.642733 4.730608 5.201415 5.741342 20 H 2.653835 3.280350 4.533840 4.314234 4.863774 21 H 2.674598 2.615970 4.369274 3.793705 4.067566 22 C 2.375205 2.404686 2.885516 4.699580 5.878852 23 H 2.497690 3.300188 3.416913 4.703027 5.855886 24 H 3.340505 2.764290 3.788780 5.662314 6.744830 25 H 2.676718 2.628801 2.324653 4.846764 6.180997 26 C 3.491445 2.986854 2.432174 3.523009 4.434789 27 H 4.364092 4.040235 3.336575 3.855388 4.556779 28 H 4.019885 2.905201 2.699023 4.500167 5.438479 29 H 3.046794 2.482446 2.713208 3.082638 3.797467 30 C 4.245857 4.369005 2.260726 4.497978 5.803903 31 H 4.404827 4.938810 2.525007 4.677083 6.071298 32 H 4.615744 4.249501 2.498831 5.268861 6.579761 33 H 5.015055 5.109716 3.196350 4.828278 5.966476 11 12 13 14 15 11 H 0.000000 12 H 1.781143 0.000000 13 H 1.778356 1.776216 0.000000 14 C 2.766105 2.826595 3.479055 0.000000 15 H 3.041938 2.582394 3.754403 1.090874 0.000000 16 H 2.601629 3.238909 3.785979 1.090819 1.779946 17 H 3.778188 3.785910 4.292857 1.086478 1.775104 18 C 4.497501 5.802535 4.736576 4.673810 5.725493 19 H 5.501820 6.818371 5.628955 5.746067 6.804698 20 H 4.432387 5.878218 5.068773 4.501262 5.535093 21 H 3.823204 5.156246 3.906350 4.571078 5.542444 22 C 5.898796 6.775394 6.104972 4.737952 5.800335 23 H 5.735144 6.705647 6.252016 4.432563 5.471313 24 H 6.706606 7.694927 6.875933 5.780960 6.854736 25 H 6.364413 6.985233 6.420050 4.839782 5.833646 26 C 5.266279 4.972082 4.126829 4.598284 5.184808 27 H 5.516401 4.892332 4.173988 4.984217 5.370705 28 H 6.205315 6.034849 5.078518 5.505810 6.163344 29 H 4.529446 4.497577 3.364244 4.347174 5.023483 30 C 6.619602 6.104281 5.910086 4.842705 5.266706 31 H 6.821796 6.297176 6.360034 4.673232 5.020178 32 H 7.347690 6.988319 6.596848 5.666439 6.203061 33 H 6.892175 6.122472 5.992691 5.297553 5.552796 16 17 18 19 20 16 H 0.000000 17 H 1.778141 0.000000 18 C 4.343348 4.754006 0.000000 19 H 5.418481 5.764769 1.089561 0.000000 20 H 3.944237 4.608559 1.090057 1.783423 0.000000 21 H 4.291251 4.863851 1.087657 1.778007 1.790695 22 C 4.648938 4.231669 2.551606 2.839259 2.722803 23 H 4.155778 3.935222 2.796420 3.240626 2.524026 24 H 5.622796 5.316312 2.753314 2.604836 2.986617 25 H 4.960007 4.141796 3.490588 3.795871 3.742190 26 C 5.359470 4.414714 4.912437 5.475852 5.675847 27 H 5.848206 4.897405 5.854501 6.452845 6.596079 28 H 6.206366 5.208612 5.131295 5.500891 5.988106 29 H 4.955919 4.362291 4.125680 4.707891 4.934165 30 C 5.741250 4.167584 6.254596 6.861223 6.765044 31 H 5.559497 3.842400 6.586315 7.251010 6.941083 32 H 6.475549 4.951450 6.337928 6.788168 6.929875 33 H 6.284697 4.756976 7.023707 7.652981 7.575762 21 22 23 24 25 21 H 0.000000 22 C 3.478427 0.000000 23 H 3.740801 1.091937 0.000000 24 H 3.769878 1.091659 1.780040 0.000000 25 H 4.299169 1.086836 1.787847 1.778185 0.000000 26 C 4.695941 4.753029 5.453496 5.439823 4.423017 27 H 5.515528 5.813095 6.462109 6.526003 5.461794 28 H 5.036319 4.748925 5.603608 5.267390 4.329270 29 H 3.756256 4.489554 5.160802 5.134141 4.413455 30 C 6.385860 5.035919 5.569579 5.841568 4.246968 31 H 6.815165 5.117695 5.474942 5.990522 4.267264 32 H 6.564559 4.927121 5.606425 5.573613 4.048986 33 H 7.019563 6.037984 6.574338 6.842213 5.299867 26 27 28 29 30 26 C 0.000000 27 H 1.090786 0.000000 28 H 1.089705 1.791085 0.000000 29 H 1.084392 1.786343 1.758948 0.000000 30 C 2.543307 2.820096 2.694874 3.489185 0.000000 31 H 3.479250 3.769232 3.716840 4.315886 1.088904 32 H 2.816834 3.246269 2.525794 3.763527 1.087833 33 H 2.701591 2.534677 2.936153 3.732106 1.090932 31 32 33 31 H 0.000000 32 H 1.785121 0.000000 33 H 1.784990 1.790173 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124277 1.482980 -0.065449 2 6 0 2.203440 0.219410 -0.113115 3 8 0 0.260486 -1.167824 -0.411343 4 8 0 -2.003905 -0.706894 -0.336217 5 8 0 -2.014368 0.468583 0.456601 6 8 0 0.947108 -0.439337 0.536722 7 8 0 1.848411 0.951068 -1.087123 8 8 0 0.045075 1.498295 0.581014 9 6 0 -1.011429 -1.617923 0.087199 10 6 0 -1.297767 -2.864556 -0.732892 11 1 0 -0.583572 -3.645746 -0.471781 12 1 0 -2.309793 -3.209778 -0.522421 13 1 0 -1.211654 -2.639388 -1.796661 14 6 0 -1.010178 -1.845602 1.584630 15 1 0 -1.973594 -2.275863 1.861595 16 1 0 -0.213403 -2.540209 1.853996 17 1 0 -0.870310 -0.908943 2.117118 18 6 0 3.059267 -1.009453 -0.556624 19 1 0 3.977044 -0.612043 -0.988936 20 1 0 3.297715 -1.647184 0.294650 21 1 0 2.513894 -1.568693 -1.313471 22 6 0 2.818470 0.905209 1.112740 23 1 0 2.898076 0.212847 1.953350 24 1 0 3.817072 1.244596 0.831083 25 1 0 2.209426 1.762532 1.387103 26 6 0 -1.047771 1.479090 -1.591724 27 1 0 -2.053561 1.443118 -2.012326 28 1 0 -0.539785 2.393488 -1.897150 29 1 0 -0.461091 0.636861 -1.941529 30 6 0 -1.802021 2.795167 0.449712 31 1 0 -1.943621 2.733102 1.527585 32 1 0 -1.172627 3.647216 0.202209 33 1 0 -2.769078 2.877021 -0.048517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421867 0.6075696 0.4261271 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.8670631947 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.8428068226 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740181643 A.U. after 19 cycles Convg = 0.8813D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000750 -0.000017910 -0.000028519 2 6 -0.000098717 -0.000185679 0.000050711 3 8 0.000016945 -0.000014977 -0.000001536 4 8 0.000031178 -0.000026744 0.000003752 5 8 -0.000017996 0.000044690 0.000013639 6 8 0.000120595 0.000053294 -0.000004961 7 8 -0.000058059 0.000100370 -0.000086802 8 8 0.000030898 -0.000033656 -0.000010949 9 6 0.000007514 0.000019453 0.000016797 10 6 -0.000017418 -0.000008206 -0.000049862 11 1 -0.000025083 0.000050910 -0.000018162 12 1 -0.000004242 0.000010962 -0.000019594 13 1 -0.000026296 0.000012355 0.000045598 14 6 0.000012705 -0.000025455 -0.000019263 15 1 0.000017507 -0.000013747 -0.000009937 16 1 -0.000007449 0.000003120 -0.000007146 17 1 0.000004983 -0.000005952 0.000014247 18 6 -0.000029000 0.000057796 0.000002665 19 1 0.000004502 -0.000012044 0.000025527 20 1 -0.000006707 -0.000059876 0.000061644 21 1 -0.000056995 -0.000013187 -0.000056260 22 6 0.000061425 0.000069056 0.000102390 23 1 0.000039433 0.000010154 -0.000023302 24 1 -0.000104444 0.000021123 0.000030696 25 1 0.000057738 -0.000090133 0.000005971 26 6 -0.000012517 -0.000020730 0.000004947 27 1 -0.000009371 -0.000008054 0.000004302 28 1 -0.000011904 -0.000006233 -0.000001838 29 1 -0.000000388 0.000023125 -0.000011821 30 6 0.000034651 -0.000018845 -0.000042939 31 1 -0.000001117 -0.000008433 0.000084104 32 1 0.000083101 0.000082460 -0.000025715 33 1 -0.000036222 0.000010994 -0.000048384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185679 RMS 0.000044984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17699 0.00058 0.00089 0.00136 0.00163 Eigenvalues --- 0.00185 0.00248 0.00267 0.00292 0.00381 Eigenvalues --- 0.00400 0.00432 0.00562 0.00689 0.00888 Eigenvalues --- 0.01145 0.01283 0.01379 0.01671 0.01933 Eigenvalues --- 0.02178 0.02848 0.03384 0.03969 0.04318 Eigenvalues --- 0.04744 0.05374 0.05401 0.05625 0.05706 Eigenvalues --- 0.05802 0.05994 0.06060 0.06479 0.06986 Eigenvalues --- 0.07430 0.08189 0.08923 0.09287 0.09439 Eigenvalues --- 0.10056 0.10415 0.10482 0.10568 0.10678 Eigenvalues --- 0.10940 0.11142 0.11777 0.12030 0.12523 Eigenvalues --- 0.12656 0.13593 0.14310 0.16611 0.18788 Eigenvalues --- 0.18812 0.19598 0.19986 0.21281 0.21768 Eigenvalues --- 0.22761 0.23616 0.28169 0.30228 0.33879 Eigenvalues --- 0.37976 0.42370 0.46213 0.47319 0.51856 Eigenvalues --- 0.55268 0.56081 0.60203 0.62127 0.63502 Eigenvalues --- 0.65823 0.69102 0.70605 0.76771 0.78790 Eigenvalues --- 0.80320 0.80994 0.83234 0.84209 0.85232 Eigenvalues --- 0.85927 0.86607 0.86929 0.88165 0.88858 Eigenvalues --- 0.89917 0.90372 0.97804 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50683 -0.47917 -0.32037 -0.31836 0.26729 Y2 Z8 Y6 Z3 Z7 1 0.25448 0.20768 0.20647 0.12222 -0.11888 RFO step: Lambda0=1.476890914D-07 Lambda=-6.67393631D-06. Linear search not attempted -- option 19 set. TrRot= 0.000308 0.001201 0.000725 0.524630 0.000147 -0.524643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91769 0.00000 0.00000 0.00086 0.00120 -1.91649 Y1 2.92495 -0.00002 0.00000 0.00005 0.00127 2.92622 Z1 -0.07725 -0.00003 0.00000 -0.00149 -0.00074 -0.07799 X2 4.15843 -0.00010 0.00000 0.00031 0.00058 4.15901 Y2 0.04537 -0.00019 0.00000 0.00192 0.00304 0.04842 Z2 -0.28560 0.00005 0.00000 0.00246 0.00265 -0.28295 X3 0.28259 0.00002 0.00000 -0.00200 -0.00183 0.28076 Y3 -2.26615 -0.00001 0.00000 0.00766 0.00879 -2.25736 Z3 -0.83834 0.00000 0.00000 -0.00094 -0.00009 -0.83842 X4 -3.91122 0.00003 0.00000 -0.00358 -0.00336 -3.91458 Y4 -1.05925 -0.00003 0.00000 0.00071 0.00192 -1.05733 Z4 -0.62686 0.00000 0.00000 0.01197 0.01327 -0.61358 X5 -3.73539 -0.00002 0.00000 0.00538 0.00582 -3.72958 Y5 1.13304 0.00004 0.00000 0.00141 0.00273 1.13576 Z5 0.90360 0.00001 0.00000 0.01010 0.01122 0.91481 X6 1.70749 0.00012 0.00000 -0.00316 -0.00275 1.70475 Y6 -1.02529 0.00005 0.00000 0.00862 0.00987 -1.01542 Z6 0.95565 0.00000 0.00000 -0.00063 -0.00005 0.95560 X7 3.57789 -0.00006 0.00000 0.00553 0.00559 3.58348 Y7 1.50551 0.00010 0.00000 0.00564 0.00664 1.51215 Z7 -2.09685 -0.00009 0.00000 0.00318 0.00333 -2.09352 X8 0.30193 0.00003 0.00000 0.00374 0.00422 0.30615 Y8 2.75874 -0.00003 0.00000 0.00681 0.00809 2.76683 Z8 1.11519 -0.00001 0.00000 -0.00582 -0.00533 1.10986 X9 -2.16967 0.00001 0.00000 0.00124 0.00153 -2.16814 Y9 -2.93704 0.00002 0.00000 0.00104 0.00228 -2.93476 Z9 0.12318 0.00002 0.00000 0.00157 0.00279 0.12598 X10 -2.91590 -0.00002 0.00000 0.00028 0.00033 -2.91557 Y10 -5.21786 -0.00001 0.00000 0.00626 0.00739 -5.21047 Z10 -1.45330 -0.00005 0.00000 -0.00539 -0.00391 -1.45721 X11 -1.68262 -0.00003 0.00000 0.00434 0.00443 -1.67819 Y11 -6.80443 0.00005 0.00000 0.00692 0.00807 -6.79636 Z11 -0.99935 -0.00002 0.00000 -0.01567 -0.01423 -1.01359 X12 -4.86940 0.00000 0.00000 0.00234 0.00244 -4.86696 Y12 -5.72188 0.00001 0.00000 0.00117 0.00236 -5.71952 Z12 -1.03969 -0.00002 0.00000 -0.00212 -0.00035 -1.04005 X13 -2.74403 -0.00003 0.00000 -0.00661 -0.00680 -2.75083 Y13 -4.77548 0.00001 0.00000 0.01525 0.01623 -4.75925 Z13 -3.45912 0.00005 0.00000 -0.00360 -0.00218 -3.46130 X14 -2.16746 0.00001 0.00000 0.00852 0.00916 -2.15830 Y14 -3.41004 -0.00003 0.00000 -0.00912 -0.00767 -3.41771 Z14 2.94609 -0.00002 0.00000 -0.00034 0.00092 2.94700 X15 -4.04071 0.00002 0.00000 0.01263 0.01333 -4.02739 Y15 -4.08350 -0.00001 0.00000 -0.01924 -0.01773 -4.10123 Z15 3.48176 -0.00001 0.00000 0.00075 0.00229 3.48406 X16 -0.76538 -0.00001 0.00000 0.01539 0.01607 -0.74931 Y16 -4.84621 0.00000 0.00000 -0.00468 -0.00321 -4.84942 Z16 3.41593 -0.00001 0.00000 -0.00801 -0.00683 3.40910 X17 -1.75047 0.00000 0.00000 0.00331 0.00411 -1.74636 Y17 -1.68256 -0.00001 0.00000 -0.01109 -0.00957 -1.69213 Z17 3.97435 0.00001 0.00000 0.00506 0.00613 3.98048 X18 5.57482 -0.00003 0.00000 -0.00790 -0.00777 5.56704 Y18 -2.38501 0.00006 0.00000 -0.00187 -0.00083 -2.38584 Z18 -1.17879 0.00000 0.00000 0.00227 0.00246 -1.17633 X19 7.35360 0.00000 0.00000 0.00035 0.00038 7.35398 Y19 -1.76199 -0.00001 0.00000 -0.00937 -0.00841 -1.77040 Z19 -2.00773 0.00003 0.00000 0.01467 0.01459 -1.99314 X20 5.94714 -0.00001 0.00000 -0.02425 -0.02394 5.92320 Y20 -3.64708 -0.00006 0.00000 -0.01019 -0.00903 -3.65611 Z20 0.40607 0.00006 0.00000 -0.00027 -0.00003 0.40604 X21 4.44588 -0.00006 0.00000 -0.00542 -0.00549 4.44039 Y21 -3.33399 -0.00001 0.00000 0.01008 0.01103 -3.32295 Z21 -2.61040 -0.00006 0.00000 -0.00768 -0.00728 -2.61768 X22 5.44840 0.00006 0.00000 0.00079 0.00138 5.44977 Y22 1.20846 0.00007 0.00000 -0.00363 -0.00235 1.20611 Z22 2.03386 0.00010 0.00000 0.00548 0.00542 2.03927 X23 5.51305 0.00004 0.00000 0.00022 0.00099 5.51403 Y23 -0.13228 0.00001 0.00000 -0.00785 -0.00645 -0.13873 Z23 3.60106 -0.00002 0.00000 0.00151 0.00154 3.60260 X24 7.37410 -0.00010 0.00000 0.00064 0.00116 7.37526 Y24 1.70560 0.00002 0.00000 -0.00253 -0.00131 1.70429 Z24 1.48593 0.00003 0.00000 0.00817 0.00782 1.49376 X25 4.43690 0.00006 0.00000 0.00125 0.00193 4.43882 Y25 2.90686 -0.00009 0.00000 -0.00524 -0.00390 2.90296 Z25 2.59106 0.00001 0.00000 0.01062 0.01057 2.60163 X26 -1.80905 -0.00001 0.00000 -0.00680 -0.00683 -1.81588 Y26 2.95094 -0.00002 0.00000 -0.00978 -0.00878 2.94216 Z26 -2.96296 0.00000 0.00000 -0.00198 -0.00124 -2.96420 X27 -3.71855 -0.00001 0.00000 -0.00928 -0.00941 -3.72795 Y27 3.04698 -0.00001 0.00000 -0.02185 -0.02088 3.02610 Z27 -3.73335 0.00000 0.00000 0.00369 0.00467 -3.72869 X28 -0.72120 -0.00001 0.00000 -0.01726 -0.01734 -0.73854 Y28 4.60568 -0.00001 0.00000 -0.00613 -0.00518 4.60050 Z28 -3.52768 0.00000 0.00000 -0.01051 -0.01003 -3.53771 X29 -0.83912 0.00000 0.00000 -0.00078 -0.00092 -0.84004 Y29 1.28654 0.00002 0.00000 -0.00688 -0.00594 1.28061 Z29 -3.66173 -0.00001 0.00000 -0.00078 -0.00004 -3.66177 X30 -2.98443 0.00003 0.00000 0.00230 0.00280 -2.98163 Y30 5.48336 -0.00002 0.00000 0.00355 0.00486 5.48822 Z30 0.94912 -0.00004 0.00000 -0.00866 -0.00796 0.94117 X31 -3.23587 0.00000 0.00000 -0.00397 -0.00322 -3.23909 Y31 5.35612 -0.00001 0.00000 0.00649 0.00796 5.36408 Z31 2.98747 0.00008 0.00000 -0.00770 -0.00696 2.98051 X32 -1.67599 0.00008 0.00000 0.00697 0.00743 -1.66855 Y32 7.00069 0.00008 0.00000 0.00200 0.00325 7.00394 Z32 0.48908 -0.00003 0.00000 -0.00795 -0.00753 0.48155 X33 -4.80496 -0.00004 0.00000 0.00443 0.00481 -4.80015 Y33 5.79778 0.00001 0.00000 0.00421 0.00547 5.80325 Z33 0.03433 -0.00005 0.00000 -0.01581 -0.01490 0.01943 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.023939 0.001800 NO RMS Displacement 0.007654 0.001200 NO Predicted change in Energy=-3.225262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014161 1.548490 -0.041271 2 6 0 2.200854 0.025621 -0.149730 3 8 0 0.148571 -1.194543 -0.443675 4 8 0 -2.071507 -0.559517 -0.324695 5 8 0 -1.973606 0.601021 0.484099 6 8 0 0.902113 -0.537336 0.505680 7 8 0 1.896294 0.800198 -1.107841 8 8 0 0.162009 1.464143 0.587311 9 6 0 -1.147332 -1.553007 0.066664 10 6 0 -1.542852 -2.757262 -0.771121 11 1 0 -0.888060 -3.596478 -0.536366 12 1 0 -2.575483 -3.026639 -0.550370 13 1 0 -1.455676 -2.518487 -1.831640 14 6 0 -1.142123 -1.808574 1.559487 15 1 0 -2.131201 -2.170279 1.843683 16 1 0 -0.396518 -2.566204 1.804017 17 1 0 -0.924135 -0.895435 2.106381 18 6 0 2.945952 -1.262534 -0.622487 19 1 0 3.891559 -0.936856 -1.054725 20 1 0 3.134425 -1.934731 0.214867 21 1 0 2.349751 -1.758432 -1.385216 22 6 0 2.883896 0.638244 1.079137 23 1 0 2.917901 -0.073412 1.906413 24 1 0 3.902818 0.901870 0.790463 25 1 0 2.348924 1.536180 1.376723 26 6 0 -0.960920 1.556924 -1.568588 27 1 0 -1.972748 1.601345 -1.973136 28 1 0 -0.390819 2.434477 -1.872074 29 1 0 -0.444531 0.677668 -1.937727 30 6 0 -1.577811 2.904240 0.498045 31 1 0 -1.714053 2.838548 1.577218 32 1 0 -0.882961 3.706325 0.254826 33 1 0 -2.540128 3.070946 0.010285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.559104 0.000000 3 O 3.006345 2.405633 0.000000 4 O 2.375290 4.315793 2.312177 0.000000 5 O 1.447151 4.261331 2.930606 1.417950 0.000000 6 O 2.884776 1.559876 1.378775 3.087464 3.092908 7 O 3.188771 1.269134 2.733979 4.266801 4.189281 8 O 1.336266 2.601819 2.851618 3.148897 2.305751 9 C 3.106231 3.707998 1.438161 1.412191 2.344529 10 C 4.399056 4.705943 2.325989 2.304095 3.610982 11 H 5.170273 4.776032 2.617726 3.266264 4.454072 12 H 4.860938 5.682447 3.284575 2.528164 3.819987 13 H 4.465496 4.761462 2.500577 2.547095 3.919468 14 C 3.721382 4.178660 2.460809 2.444185 2.766581 15 H 4.316256 5.249988 3.373636 2.701847 3.090858 16 H 4.551624 4.157046 2.688995 3.371023 3.776335 17 H 3.254733 3.962820 2.782616 2.709139 2.443884 18 C 4.891029 1.561414 2.803914 5.075215 5.375818 19 H 5.591970 2.145661 3.801282 6.019426 6.255654 20 H 5.423025 2.201696 3.145930 5.411476 5.709160 21 H 4.904878 2.175187 2.459606 4.702087 5.268090 22 C 4.156767 1.533612 3.627680 5.287854 4.893953 23 H 4.678157 2.179837 3.801189 5.487106 5.138548 24 H 5.028576 2.132711 4.473523 6.250743 5.892090 25 H 3.649822 2.152620 3.951234 5.179477 4.511715 26 C 1.528267 3.788781 3.172850 2.694438 2.480485 27 H 2.157263 4.819406 3.828347 2.719639 2.653046 28 H 2.127291 3.935203 3.937138 3.766045 3.379102 29 H 2.163182 3.258859 2.467618 2.603757 2.865168 30 C 1.564168 4.794201 4.546126 3.594197 2.337021 31 H 2.184857 5.120684 4.880491 3.910485 2.503758 32 H 2.182003 4.818834 5.056725 4.466082 3.299240 33 H 2.156178 5.637067 5.062567 3.675878 2.577979 6 7 8 9 10 6 O 0.000000 7 O 2.319664 0.000000 8 O 2.135494 2.514380 0.000000 9 C 2.329066 4.022523 3.329961 0.000000 10 C 3.540642 4.959499 4.751016 1.519391 0.000000 11 H 3.694446 5.235453 5.289157 2.146309 1.090021 12 H 4.405172 5.912042 5.381013 2.142881 1.089781 13 H 3.866160 4.772133 4.932501 2.151926 1.090557 14 C 2.627823 4.811684 3.654663 1.514550 2.548004 15 H 3.695638 5.809985 4.477309 2.122926 2.743702 16 H 2.736499 5.006852 4.246884 2.146785 2.825230 17 H 2.454722 4.600132 3.009134 2.154684 3.482705 18 C 2.444576 2.364786 4.080284 4.161043 4.733462 19 H 3.395772 2.645989 4.729759 5.198805 5.738217 20 H 2.649623 3.280603 4.530597 4.301293 4.850325 21 H 2.676232 2.613263 4.366012 3.792063 4.065358 22 C 2.374512 2.405090 2.886636 4.698668 5.877841 23 H 2.498135 3.300394 3.420386 4.701064 5.854106 24 H 3.340156 2.764060 3.788280 5.661653 6.744117 25 H 2.674219 2.630514 2.326146 4.845940 6.180033 26 C 3.487034 2.991420 2.432587 3.518589 4.425698 27 H 4.356985 4.044757 3.336451 3.846041 4.541707 28 H 4.019585 2.913041 2.701063 4.497894 5.430786 29 H 3.043012 2.486601 2.713348 3.080166 3.790253 30 C 4.241996 4.367524 2.260270 4.498717 5.802121 31 H 4.403306 4.939536 2.527550 4.678536 6.071004 32 H 4.610648 4.245785 2.495975 5.269333 6.577688 33 H 5.011401 5.107675 3.196299 4.829493 5.964324 11 12 13 14 15 11 H 0.000000 12 H 1.781097 0.000000 13 H 1.778198 1.775905 0.000000 14 C 2.766541 2.826605 3.478798 0.000000 15 H 3.040407 2.581129 3.753076 1.090812 0.000000 16 H 2.603934 3.240837 3.787096 1.090745 1.779735 17 H 3.779028 3.785143 4.292417 1.086479 1.775174 18 C 4.489361 5.796854 4.734322 4.665997 5.716946 19 H 5.494274 6.814998 5.630105 5.738636 6.796744 20 H 4.416576 5.863523 5.059446 4.484728 5.516823 21 H 3.818688 5.153955 3.906182 4.568038 5.538441 22 C 5.896641 6.774325 6.104872 4.735661 5.798579 23 H 5.732757 6.703328 6.251369 4.428876 5.467560 24 H 6.704336 7.694114 6.876607 5.778350 6.852499 25 H 6.362559 6.984468 6.419416 4.838202 5.833301 26 C 5.256267 4.965142 4.113752 4.598289 5.187021 27 H 5.500747 4.879118 4.154563 4.979650 5.368273 28 H 6.197079 6.028553 5.066301 5.508498 6.167621 29 H 4.519829 4.493062 3.353964 4.347245 5.025407 30 C 6.618542 6.104904 5.903246 4.850474 5.278989 31 H 6.823420 6.298341 6.354910 4.682217 5.033225 32 H 7.345539 6.988975 6.590115 5.673043 6.214261 33 H 6.890769 6.123408 5.984186 5.306992 5.567675 16 17 18 19 20 16 H 0.000000 17 H 1.777997 0.000000 18 C 4.331233 4.749638 0.000000 19 H 5.405070 5.760661 1.089527 0.000000 20 H 3.923227 4.596724 1.090198 1.783499 0.000000 21 H 4.285521 4.863573 1.087716 1.778028 1.790826 22 C 4.642742 4.231844 2.551927 2.837198 2.725790 23 H 4.148478 3.934076 2.794661 3.234483 2.524425 24 H 5.615970 5.316147 2.756204 2.604948 2.994669 25 H 4.954754 4.142230 3.490857 3.795730 3.743547 26 C 5.356604 4.418237 4.910000 5.479922 5.669587 27 H 5.841220 4.896525 5.849758 6.455699 6.585925 28 H 6.206488 5.215443 5.134530 5.511144 5.989378 29 H 4.952339 4.365717 4.121846 4.710420 4.926176 30 C 5.746893 4.177507 6.251562 6.861423 6.760251 31 H 5.567646 3.853130 6.585834 7.252839 6.938870 32 H 6.479293 4.960458 6.334020 6.787495 6.925496 33 H 6.292059 4.768357 7.019724 7.652668 7.569624 21 22 23 24 25 21 H 0.000000 22 C 3.478850 0.000000 23 H 3.741244 1.091786 0.000000 24 H 3.771312 1.091345 1.779489 0.000000 25 H 4.299160 1.086757 1.787482 1.777818 0.000000 26 C 4.688897 4.757838 5.457003 5.445196 4.430616 27 H 5.506156 5.816436 6.463293 6.530622 5.468332 28 H 5.032717 4.760237 5.613742 5.279517 4.343710 29 H 3.748047 4.492376 5.162120 5.137385 4.418825 30 C 6.380668 5.037780 5.573269 5.842284 4.250048 31 H 6.813423 5.121577 5.481138 5.993241 4.271316 32 H 6.557723 4.927658 5.608984 5.572751 4.051329 33 H 7.012933 6.039911 6.578174 6.842889 5.303348 26 27 28 29 30 26 C 0.000000 27 H 1.090610 0.000000 28 H 1.089595 1.790761 0.000000 29 H 1.084442 1.786024 1.758857 0.000000 30 C 2.542987 2.821392 2.692042 3.489260 0.000000 31 H 3.479347 3.768635 3.716427 4.316935 1.089720 32 H 2.819722 3.253059 2.526559 3.764608 1.088720 33 H 2.697962 2.532905 2.927097 3.730156 1.091676 31 32 33 31 H 0.000000 32 H 1.786749 0.000000 33 H 1.786530 1.791566 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123294 1.483030 -0.064773 2 6 0 2.203417 0.218993 -0.114002 3 8 0 0.258142 -1.164317 -0.413047 4 8 0 -2.006599 -0.706052 -0.328773 5 8 0 -2.011118 0.469759 0.463711 6 8 0 0.945286 -0.436158 0.534918 7 8 0 1.850430 0.953496 -1.086939 8 8 0 0.047907 1.501150 0.578321 9 6 0 -1.011554 -1.617437 0.087813 10 6 0 -1.299866 -2.860868 -0.736387 11 1 0 -0.583605 -3.642064 -0.481736 12 1 0 -2.310577 -3.208317 -0.523398 13 1 0 -1.218631 -2.630732 -1.799285 14 6 0 -1.004779 -1.850946 1.584239 15 1 0 -1.965553 -2.286076 1.862531 16 1 0 -0.204586 -2.543472 1.848481 17 1 0 -0.866713 -0.915840 2.119917 18 6 0 3.054128 -1.012371 -0.559027 19 1 0 3.976279 -0.618666 -0.985293 20 1 0 3.284798 -1.655733 0.290331 21 1 0 2.508697 -1.564646 -1.321013 22 6 0 2.820326 0.901010 1.113289 23 1 0 2.900280 0.205908 1.951403 24 1 0 3.818678 1.240690 0.832319 25 1 0 2.212184 1.757675 1.391373 26 6 0 -1.051787 1.474372 -1.591342 27 1 0 -2.058812 1.432634 -2.007979 28 1 0 -0.549284 2.390121 -1.901364 29 1 0 -0.462753 0.633852 -1.941456 30 6 0 -1.799332 2.797110 0.447856 31 1 0 -1.943427 2.735855 1.526268 32 1 0 -1.167255 3.648386 0.200631 33 1 0 -2.765658 2.880031 -0.053238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7422306 0.6078550 0.4263147 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1241.0193786341 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9951184550 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740183921 A.U. after 16 cycles Convg = 0.8308D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071737 -0.000030935 0.000017736 2 6 0.000026128 0.000085826 0.000008556 3 8 -0.000041982 -0.000044939 -0.000025993 4 8 -0.000028338 0.000077624 0.000000629 5 8 0.000038950 -0.000040817 -0.000018601 6 8 -0.000081747 -0.000029946 0.000049611 7 8 0.000002905 -0.000018897 -0.000019215 8 8 -0.000013128 0.000035748 0.000012576 9 6 -0.000011491 0.000015590 -0.000021561 10 6 -0.000033685 0.000037669 0.000036721 11 1 0.000021356 -0.000051648 0.000003427 12 1 -0.000012007 0.000007402 0.000007422 13 1 0.000003291 0.000016513 -0.000077466 14 6 -0.000031144 0.000006744 -0.000002128 15 1 -0.000024114 -0.000003615 0.000011650 16 1 0.000028626 -0.000035537 0.000008780 17 1 -0.000002574 0.000032556 0.000009545 18 6 0.000022885 -0.000047594 0.000029796 19 1 0.000027165 0.000007070 -0.000004241 20 1 0.000011200 -0.000004797 -0.000020522 21 1 0.000004732 -0.000025722 -0.000025477 22 6 -0.000116577 -0.000050745 0.000028091 23 1 0.000044711 -0.000047238 0.000079500 24 1 0.000062057 0.000069086 -0.000081056 25 1 0.000018946 -0.000029877 -0.000009748 26 6 0.000065244 -0.000076499 0.000017765 27 1 -0.000102475 0.000019132 -0.000057230 28 1 0.000042053 0.000060585 -0.000023389 29 1 -0.000006233 0.000032854 0.000072858 30 6 -0.000089165 0.000320916 0.000111854 31 1 0.000067181 0.000067798 -0.000461385 32 1 -0.000329752 -0.000339985 0.000114582 33 1 0.000365244 -0.000014325 0.000226912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461385 RMS 0.000096223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17698 0.00037 0.00059 0.00135 0.00159 Eigenvalues --- 0.00190 0.00250 0.00251 0.00294 0.00366 Eigenvalues --- 0.00401 0.00438 0.00562 0.00686 0.00890 Eigenvalues --- 0.01145 0.01280 0.01381 0.01672 0.01933 Eigenvalues --- 0.02182 0.02850 0.03384 0.03970 0.04317 Eigenvalues --- 0.04747 0.05375 0.05401 0.05626 0.05707 Eigenvalues --- 0.05804 0.05993 0.06060 0.06479 0.06985 Eigenvalues --- 0.07429 0.08189 0.08922 0.09286 0.09440 Eigenvalues --- 0.10056 0.10416 0.10483 0.10568 0.10678 Eigenvalues --- 0.10939 0.11143 0.11778 0.12031 0.12523 Eigenvalues --- 0.12656 0.13593 0.14310 0.16610 0.18788 Eigenvalues --- 0.18814 0.19596 0.19989 0.21284 0.21772 Eigenvalues --- 0.22765 0.23626 0.28171 0.30230 0.33881 Eigenvalues --- 0.37978 0.42385 0.46217 0.47322 0.51857 Eigenvalues --- 0.55278 0.56079 0.60209 0.62129 0.63503 Eigenvalues --- 0.65822 0.69116 0.70605 0.76773 0.78785 Eigenvalues --- 0.80318 0.80995 0.83236 0.84210 0.85232 Eigenvalues --- 0.85926 0.86609 0.86929 0.88165 0.88860 Eigenvalues --- 0.89917 0.90373 0.97803 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50678 -0.47931 -0.32020 -0.31825 0.26747 Y2 Z8 Y6 Z3 Z7 1 0.25444 0.20741 0.20663 0.12196 -0.11894 RFO step: Lambda0=9.724701447D-09 Lambda=-1.24511655D-05. Linear search not attempted -- option 19 set. TrRot= 0.000427 0.001697 0.001763 -0.091688 -0.000009 0.091672 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91649 0.00007 0.00000 0.00514 0.00561 -1.91088 Y1 2.92622 -0.00003 0.00000 0.00027 0.00200 2.92822 Z1 -0.07799 0.00002 0.00000 -0.00268 -0.00094 -0.07893 X2 4.15901 0.00003 0.00000 0.00549 0.00592 4.16493 Y2 0.04842 0.00009 0.00000 0.00764 0.00927 0.05769 Z2 -0.28295 0.00001 0.00000 0.00360 0.00540 -0.27755 X3 0.28076 -0.00004 0.00000 -0.00399 -0.00360 0.27716 Y3 -2.25736 -0.00004 0.00000 0.00181 0.00350 -2.25386 Z3 -0.83842 -0.00003 0.00000 0.00556 0.00733 -0.83109 X4 -3.91458 -0.00003 0.00000 -0.00351 -0.00309 -3.91768 Y4 -1.05733 0.00008 0.00000 0.00189 0.00365 -1.05368 Z4 -0.61358 0.00000 0.00000 0.01239 0.01412 -0.59947 X5 -3.72958 0.00004 0.00000 0.01268 0.01312 -3.71646 Y5 1.13576 -0.00004 0.00000 0.00012 0.00187 1.13764 Z5 0.91481 -0.00002 0.00000 0.01208 0.01381 0.92862 X6 1.70475 -0.00008 0.00000 -0.00888 -0.00847 1.69627 Y6 -1.01542 -0.00003 0.00000 0.00603 0.00770 -1.00772 Z6 0.95560 0.00005 0.00000 0.00517 0.00695 0.96255 X7 3.58348 0.00000 0.00000 0.00190 0.00237 3.58585 Y7 1.51215 -0.00002 0.00000 0.01896 0.02060 1.53275 Z7 -2.09352 -0.00002 0.00000 0.01516 0.01695 -2.07657 X8 0.30615 -0.00001 0.00000 0.00733 0.00779 0.31395 Y8 2.76683 0.00004 0.00000 0.01331 0.01500 2.78183 Z8 1.10986 0.00001 0.00000 -0.00577 -0.00401 1.10585 X9 -2.16814 -0.00001 0.00000 -0.00260 -0.00222 -2.17037 Y9 -2.93476 0.00002 0.00000 -0.00211 -0.00038 -2.93514 Z9 0.12598 -0.00002 0.00000 0.00382 0.00557 0.13154 X10 -2.91557 -0.00003 0.00000 -0.00364 -0.00329 -2.91886 Y10 -5.21047 0.00004 0.00000 0.00384 0.00559 -5.20488 Z10 -1.45721 0.00004 0.00000 -0.00415 -0.00241 -1.45962 X11 -1.67819 0.00002 0.00000 -0.00531 -0.00498 -1.68317 Y11 -6.79636 -0.00005 0.00000 0.00087 0.00259 -6.79377 Z11 -1.01359 0.00000 0.00000 -0.00805 -0.00629 -1.01988 X12 -4.86696 -0.00001 0.00000 -0.00442 -0.00408 -4.87104 Y12 -5.71952 0.00001 0.00000 0.00448 0.00625 -5.71327 Z12 -1.04005 0.00001 0.00000 -0.00696 -0.00523 -1.04528 X13 -2.75083 0.00000 0.00000 -0.00151 -0.00113 -2.75196 Y13 -4.75925 0.00002 0.00000 0.00991 0.01165 -4.74761 Z13 -3.46130 -0.00008 0.00000 -0.00312 -0.00138 -3.46268 X14 -2.15830 -0.00003 0.00000 -0.00130 -0.00096 -2.15926 Y14 -3.41771 0.00001 0.00000 -0.01162 -0.00989 -3.42760 Z14 2.94700 0.00000 0.00000 0.00273 0.00448 2.95148 X15 -4.02739 -0.00002 0.00000 0.00102 0.00135 -4.02604 Y15 -4.10123 0.00000 0.00000 -0.02009 -0.01833 -4.11956 Z15 3.48406 0.00001 0.00000 0.00111 0.00284 3.48689 X16 -0.74931 0.00003 0.00000 0.00426 0.00458 -0.74473 Y16 -4.84942 -0.00004 0.00000 -0.00817 -0.00646 -4.85589 Z16 3.40910 0.00001 0.00000 -0.00132 0.00044 3.40954 X17 -1.74636 0.00000 0.00000 -0.00760 -0.00724 -1.75360 Y17 -1.69213 0.00003 0.00000 -0.01269 -0.01096 -1.70309 Z17 3.98048 0.00001 0.00000 0.00763 0.00938 3.98986 X18 5.56704 0.00002 0.00000 -0.00617 -0.00577 5.56127 Y18 -2.38584 -0.00005 0.00000 0.00871 0.01032 -2.37552 Z18 -1.17633 0.00003 0.00000 -0.01137 -0.00955 -1.18588 X19 7.35398 0.00003 0.00000 0.00094 0.00136 7.35534 Y19 -1.77040 0.00001 0.00000 0.00568 0.00725 -1.76315 Z19 -1.99314 0.00000 0.00000 0.00018 0.00201 -1.99113 X20 5.92320 0.00001 0.00000 -0.01828 -0.01792 5.90528 Y20 -3.65611 0.00000 0.00000 -0.00854 -0.00694 -3.66306 Z20 0.40604 -0.00002 0.00000 -0.02261 -0.02079 0.38525 X21 4.44039 0.00000 0.00000 -0.00464 -0.00424 4.43614 Y21 -3.32295 -0.00003 0.00000 0.02700 0.02862 -3.29434 Z21 -2.61768 -0.00003 0.00000 -0.02511 -0.02330 -2.64098 X22 5.44977 -0.00012 0.00000 0.00375 0.00418 5.45395 Y22 1.20611 -0.00005 0.00000 -0.01096 -0.00935 1.19675 Z22 2.03927 0.00003 0.00000 0.01208 0.01390 2.05317 X23 5.51403 0.00004 0.00000 0.02322 0.02361 5.53764 Y23 -0.13873 -0.00005 0.00000 -0.03136 -0.02975 -0.16848 Z23 3.60260 0.00008 0.00000 -0.00470 -0.00289 3.59971 X24 7.37526 0.00006 0.00000 -0.00174 -0.00130 7.37396 Y24 1.70429 0.00007 0.00000 0.01357 0.01514 1.71943 Z24 1.49376 -0.00008 0.00000 0.00886 0.01069 1.50445 X25 4.43882 0.00002 0.00000 -0.00846 -0.00801 4.43082 Y25 2.90296 -0.00003 0.00000 -0.02596 -0.02433 2.87863 Z25 2.60163 -0.00001 0.00000 0.03874 0.04054 2.64217 X26 -1.81588 0.00007 0.00000 0.00023 0.00073 -1.81514 Y26 2.94216 -0.00008 0.00000 -0.01509 -0.01336 2.92880 Z26 -2.96420 0.00002 0.00000 -0.00361 -0.00187 -2.96607 X27 -3.72795 -0.00010 0.00000 -0.00165 -0.00114 -3.72910 Y27 3.02610 0.00002 0.00000 -0.02602 -0.02426 3.00184 Z27 -3.72869 -0.00006 0.00000 -0.00210 -0.00037 -3.72906 X28 -0.73854 0.00004 0.00000 -0.00594 -0.00541 -0.74395 Y28 4.60050 0.00006 0.00000 -0.01407 -0.01236 4.58814 Z28 -3.53771 -0.00002 0.00000 -0.01409 -0.01234 -3.55004 X29 -0.84004 -0.00001 0.00000 0.00504 0.00552 -0.83452 Y29 1.28061 0.00003 0.00000 -0.01535 -0.01364 1.26697 Z29 -3.66177 0.00007 0.00000 0.00465 0.00640 -3.65537 X30 -2.98163 -0.00009 0.00000 0.00177 0.00228 -2.97935 Y30 5.48822 0.00032 0.00000 0.00478 0.00652 5.49474 Z30 0.94117 0.00011 0.00000 -0.01650 -0.01477 0.92640 X31 -3.23909 0.00007 0.00000 0.02921 0.02970 -3.20939 Y31 5.36408 0.00007 0.00000 0.02975 0.03151 5.39558 Z31 2.98051 -0.00046 0.00000 -0.01598 -0.01425 2.96626 X32 -1.66855 -0.00033 0.00000 -0.01724 -0.01671 -1.68526 Y32 7.00394 -0.00034 0.00000 0.00440 0.00613 7.01006 Z32 0.48155 0.00011 0.00000 -0.05057 -0.04882 0.43273 X33 -4.80015 0.00037 0.00000 -0.00906 -0.00854 -4.80868 Y33 5.80325 -0.00001 0.00000 -0.01690 -0.01512 5.78812 Z33 0.01943 0.00023 0.00000 0.00669 0.00841 0.02784 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.048824 0.001800 NO RMS Displacement 0.013051 0.001200 NO Predicted change in Energy=-6.355801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011192 1.549548 -0.041766 2 6 0 2.203987 0.030527 -0.146872 3 8 0 0.146669 -1.192691 -0.439795 4 8 0 -2.073145 -0.557583 -0.317224 5 8 0 -1.966666 0.602012 0.491406 6 8 0 0.897629 -0.533263 0.509359 7 8 0 1.897551 0.811098 -1.098871 8 8 0 0.166134 1.472079 0.585190 9 6 0 -1.148509 -1.553209 0.069610 10 6 0 -1.544593 -2.754306 -0.772395 11 1 0 -0.890698 -3.595106 -0.539696 12 1 0 -2.577643 -3.023330 -0.553139 13 1 0 -1.456276 -2.512324 -1.832370 14 6 0 -1.142632 -1.813808 1.561857 15 1 0 -2.130489 -2.179978 1.845185 16 1 0 -0.394096 -2.569624 1.804249 17 1 0 -0.927967 -0.901234 2.111344 18 6 0 2.942898 -1.257073 -0.627540 19 1 0 3.892277 -0.933020 -1.053658 20 1 0 3.124942 -1.938405 0.203867 21 1 0 2.347505 -1.743288 -1.397548 22 6 0 2.886107 0.633295 1.086490 23 1 0 2.930395 -0.089157 1.904884 24 1 0 3.902131 0.909883 0.796121 25 1 0 2.344687 1.523303 1.398174 26 6 0 -0.960533 1.549853 -1.569575 27 1 0 -1.973353 1.588505 -1.973332 28 1 0 -0.393681 2.427937 -1.878602 29 1 0 -0.441610 0.670449 -1.934340 30 6 0 -1.576604 2.907692 0.490228 31 1 0 -1.698337 2.855220 1.569679 32 1 0 -0.891802 3.709566 0.228989 33 1 0 -2.544645 3.062944 0.014732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.557505 0.000000 3 O 3.003155 2.411353 0.000000 4 O 2.375631 4.320735 2.312133 0.000000 5 O 1.447420 4.257739 2.924770 1.417703 0.000000 6 O 2.878443 1.566866 1.378288 3.083720 3.081129 7 O 3.181755 1.268659 2.741375 4.272082 4.183882 8 O 1.336103 2.601314 2.855166 3.154085 2.305352 9 C 3.107790 3.714070 1.437690 1.412750 2.343559 10 C 4.397896 4.711520 2.325861 2.304808 3.611123 11 H 5.170098 4.782949 2.618722 3.267143 4.453839 12 H 4.860708 5.688152 3.284198 2.527861 3.821973 13 H 4.461296 4.764926 2.500026 2.548962 3.919123 14 C 3.728411 4.185832 2.460629 2.444362 2.767867 15 H 4.326982 5.257595 3.373620 2.703973 3.098229 16 H 4.555892 4.161453 2.687769 3.371671 3.775687 17 H 3.263302 3.972009 2.783540 2.706930 2.441893 18 C 4.884166 1.560431 2.803264 5.074078 5.367686 19 H 5.588477 2.144996 3.804450 6.022421 6.250661 20 H 5.416064 2.201788 3.136957 5.403546 5.697444 21 H 4.895075 2.175134 2.462545 4.702674 5.261240 22 C 4.159498 1.532905 3.628814 5.289876 4.889224 23 H 4.691579 2.179839 3.803214 5.494780 5.143622 24 H 5.025133 2.132181 4.477924 6.252753 5.884761 25 H 3.651854 2.152985 3.947916 5.175898 4.500974 26 C 1.528649 3.787693 3.166046 2.692132 2.481602 27 H 2.158290 4.818030 3.818544 2.712627 2.654834 28 H 2.127640 3.936285 3.933331 3.764549 3.380121 29 H 2.163117 3.256336 2.459884 2.604810 2.866134 30 C 1.564374 4.793416 4.543980 3.592585 2.338442 31 H 2.184881 5.114056 4.881354 3.917666 2.512293 32 H 2.180193 4.822915 5.055475 4.461220 3.298649 33 H 2.155235 5.636592 5.055709 3.666159 2.572442 6 7 8 9 10 6 O 0.000000 7 O 2.322402 0.000000 8 O 2.135938 2.504149 0.000000 9 C 2.328164 4.029116 3.338634 0.000000 10 C 3.541238 4.966592 4.757305 1.519371 0.000000 11 H 3.697771 5.244200 5.297040 2.146408 1.090263 12 H 4.405320 5.918447 5.388210 2.142777 1.089789 13 H 3.865391 4.778212 4.934803 2.152243 1.090825 14 C 2.628728 4.817916 3.669306 1.514843 2.548499 15 H 3.696701 5.817138 4.494395 2.123626 2.743147 16 H 2.737163 5.010891 4.258560 2.147373 2.827869 17 H 2.456534 4.606637 3.026354 2.154620 3.482822 18 C 2.449401 2.364790 4.077917 4.160929 4.732891 19 H 3.401580 2.650080 4.728051 5.201528 5.740709 20 H 2.651165 3.280759 4.531154 4.292876 4.839766 21 H 2.683765 2.610853 4.362134 3.796156 4.069569 22 C 2.376549 2.405132 2.890176 4.700317 5.878979 23 H 2.505367 3.301481 3.438051 4.706287 5.856309 24 H 3.345435 2.760271 3.783944 5.666004 6.749320 25 H 2.667102 2.634844 2.325868 4.840706 6.175419 26 C 3.480532 2.989308 2.432784 3.514436 4.416153 27 H 4.348354 4.043876 3.337213 3.837231 4.526156 28 H 4.017280 2.910652 2.701356 4.496089 5.422539 29 H 3.035481 2.487863 2.712931 3.075741 3.780957 30 C 4.238202 4.357831 2.259897 4.501091 5.801160 31 H 4.398310 4.922398 2.521616 4.689004 6.080767 32 H 4.613271 4.236133 2.500491 5.271442 6.573473 33 H 5.002659 5.103335 3.194463 4.822973 5.954835 11 12 13 14 15 11 H 0.000000 12 H 1.781261 0.000000 13 H 1.778567 1.776237 0.000000 14 C 2.766410 2.827616 3.479523 0.000000 15 H 3.037652 2.581308 3.753589 1.090970 0.000000 16 H 2.606205 3.245151 3.788998 1.091017 1.780045 17 H 3.779729 3.784731 4.292738 1.086650 1.775411 18 C 4.491166 5.796685 4.730751 4.668508 5.718861 19 H 5.497973 6.817608 5.630952 5.741691 6.799405 20 H 4.407142 5.854023 5.046108 4.480162 5.511065 21 H 3.827675 5.158353 3.905027 4.576473 5.546029 22 C 5.898145 6.775828 6.104994 4.737618 5.801410 23 H 5.733097 6.707438 6.251535 4.436399 5.476097 24 H 6.711970 7.699229 6.879898 5.783984 6.858591 25 H 6.357765 6.979171 6.416387 4.829544 5.825917 26 C 5.247488 4.956026 4.100745 4.599266 5.190474 27 H 5.486099 4.863243 4.135703 4.976283 5.367236 28 H 6.190052 6.020204 5.053457 5.512721 6.173813 29 H 4.510175 4.484903 3.342154 4.345844 5.026137 30 C 6.619486 6.104729 5.897925 4.860996 5.294061 31 H 6.834358 6.311646 6.359486 4.701988 5.061212 32 H 7.345006 6.984674 6.578735 5.687453 6.231626 33 H 6.882773 6.112797 5.973269 5.304898 5.568690 16 17 18 19 20 16 H 0.000000 17 H 1.778441 0.000000 18 C 4.332657 4.755176 0.000000 19 H 5.405469 5.766542 1.089912 0.000000 20 H 3.917051 4.597854 1.090225 1.783528 0.000000 21 H 4.295428 4.873406 1.088030 1.777953 1.790812 22 C 4.640431 4.237012 2.552374 2.836539 2.729415 23 H 4.149106 3.948297 2.788791 3.223398 2.520125 24 H 5.619685 5.323514 2.764532 2.611143 3.011235 25 H 4.941445 4.134883 3.491686 3.800005 3.744141 26 C 5.354777 4.422449 4.899289 5.475454 5.657221 27 H 5.835598 4.896550 5.837635 6.450543 6.570532 28 H 6.207979 5.223840 5.126131 5.508721 5.981833 29 H 4.947462 4.367412 4.108279 4.704178 4.909006 30 C 5.755516 4.190067 6.246645 6.858813 6.758047 31 H 5.584353 3.872701 6.578737 7.244834 6.936015 32 H 6.492872 4.980366 6.332936 6.788682 6.930689 33 H 6.289121 4.766983 7.013429 7.651349 7.562637 21 22 23 24 25 21 H 0.000000 22 C 3.479753 0.000000 23 H 3.739247 1.092551 0.000000 24 H 3.777349 1.092300 1.780929 0.000000 25 H 4.299615 1.087381 1.788809 1.778872 0.000000 26 C 4.670920 4.763549 5.467865 5.445327 4.442153 27 H 5.486546 5.821451 6.473164 6.530827 5.478756 28 H 5.014443 4.771742 5.630277 5.283241 4.365121 29 H 3.727390 4.494496 5.165952 5.136227 4.426789 30 C 6.371338 5.044224 5.594229 5.839636 4.256456 31 H 6.805847 5.117378 5.496079 5.978961 4.260218 32 H 6.547699 4.946853 5.643414 5.580471 4.076960 33 H 7.001966 6.045240 6.594276 6.841576 5.309423 26 27 28 29 30 26 C 0.000000 27 H 1.091017 0.000000 28 H 1.089885 1.791363 0.000000 29 H 1.084291 1.786220 1.759025 0.000000 30 C 2.542845 2.822551 2.690878 3.488839 0.000000 31 H 3.478973 3.772682 3.711514 4.316334 1.087560 32 H 2.811391 3.243281 2.516473 3.757512 1.086371 33 H 2.703495 2.540225 2.935062 3.734390 1.089635 31 32 33 31 H 0.000000 32 H 1.782655 0.000000 33 H 1.782483 1.787713 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110000 1.490746 -0.064183 2 6 0 2.207334 0.206755 -0.114211 3 8 0 0.247120 -1.165526 -0.412587 4 8 0 -2.013985 -0.690935 -0.322447 5 8 0 -2.000834 0.483528 0.471496 6 8 0 0.937450 -0.441533 0.535547 7 8 0 1.856556 0.950959 -1.079929 8 8 0 0.062446 1.506526 0.576356 9 6 0 -1.024555 -1.612153 0.087734 10 6 0 -1.323155 -2.849352 -0.742124 11 1 0 -0.613105 -3.637684 -0.491056 12 1 0 -2.336610 -3.189490 -0.530337 13 1 0 -1.240145 -2.615143 -1.804271 14 6 0 -1.017328 -1.852619 1.583352 15 1 0 -1.979455 -2.285559 1.861002 16 1 0 -0.219129 -2.549234 1.843974 17 1 0 -0.875445 -0.919996 2.122696 18 6 0 3.042715 -1.030117 -0.569440 19 1 0 3.971171 -0.643778 -0.989701 20 1 0 3.263687 -1.685873 0.273025 21 1 0 2.492957 -1.567843 -1.339132 22 6 0 2.829776 0.872886 1.118117 23 1 0 2.916476 0.166004 1.946651 24 1 0 3.826535 1.218432 0.834943 25 1 0 2.221996 1.725353 1.411892 26 6 0 -1.041661 1.475251 -1.591225 27 1 0 -2.049848 1.435486 -2.006309 28 1 0 -0.536021 2.387984 -1.906020 29 1 0 -0.456463 0.631059 -1.938457 30 6 0 -1.778030 2.811160 0.443269 31 1 0 -1.908259 2.763783 1.521964 32 1 0 -1.149819 3.657019 0.178552 33 1 0 -2.749127 2.890002 -0.044642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7417269 0.6080200 0.4263390 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9474254174 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9231750985 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740186171 A.U. after 19 cycles Convg = 0.4793D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056626 -0.000015333 -0.000022188 2 6 -0.000033741 -0.000172024 -0.000014569 3 8 0.000023025 0.000031622 0.000041999 4 8 0.000088059 -0.000067146 0.000078036 5 8 0.000011474 0.000087231 -0.000065313 6 8 0.000107849 0.000043079 -0.000102619 7 8 -0.000019748 0.000000298 0.000028202 8 8 -0.000080409 -0.000017508 -0.000086089 9 6 -0.000062970 -0.000020003 0.000002519 10 6 0.000031061 -0.000012681 -0.000033102 11 1 -0.000069430 0.000068072 -0.000021105 12 1 -0.000015190 0.000003599 -0.000008211 13 1 -0.000015183 -0.000009334 0.000103675 14 6 0.000013309 -0.000003940 -0.000025542 15 1 0.000057545 0.000025378 -0.000048172 16 1 -0.000090101 0.000099411 -0.000036508 17 1 -0.000003882 -0.000076486 -0.000030080 18 6 0.000043813 -0.000033678 -0.000126464 19 1 -0.000121729 -0.000048794 0.000076540 20 1 0.000013548 0.000013471 -0.000028665 21 1 0.000076481 0.000079141 0.000130729 22 6 0.000189176 0.000093492 0.000323491 23 1 0.000017989 0.000338166 -0.000279973 24 1 -0.000488725 -0.000064220 0.000121160 25 1 0.000273981 -0.000329013 -0.000111655 26 6 -0.000083586 0.000122357 0.000010599 27 1 0.000152492 0.000025686 0.000096752 28 1 -0.000071175 -0.000117142 0.000035943 29 1 0.000003863 -0.000027949 -0.000017804 30 6 0.000226393 -0.000694755 -0.000251529 31 1 -0.000095904 -0.000162628 0.000986635 32 1 0.000755235 0.000780633 -0.000228242 33 1 -0.000776894 0.000060998 -0.000498449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986635 RMS 0.000220367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17699 -0.00004 0.00052 0.00135 0.00149 Eigenvalues --- 0.00185 0.00246 0.00249 0.00341 0.00356 Eigenvalues --- 0.00395 0.00451 0.00562 0.00690 0.00894 Eigenvalues --- 0.01149 0.01279 0.01383 0.01673 0.01933 Eigenvalues --- 0.02182 0.02851 0.03384 0.03971 0.04316 Eigenvalues --- 0.04748 0.05376 0.05400 0.05625 0.05708 Eigenvalues --- 0.05804 0.05993 0.06061 0.06478 0.06986 Eigenvalues --- 0.07428 0.08190 0.08923 0.09288 0.09442 Eigenvalues --- 0.10056 0.10417 0.10483 0.10568 0.10677 Eigenvalues --- 0.10939 0.11143 0.11777 0.12031 0.12523 Eigenvalues --- 0.12657 0.13595 0.14310 0.16608 0.18791 Eigenvalues --- 0.18815 0.19597 0.19987 0.21289 0.21787 Eigenvalues --- 0.22768 0.23630 0.28173 0.30230 0.33883 Eigenvalues --- 0.37983 0.42386 0.46219 0.47321 0.51857 Eigenvalues --- 0.55287 0.56092 0.60212 0.62132 0.63506 Eigenvalues --- 0.65822 0.69122 0.70605 0.76775 0.78780 Eigenvalues --- 0.80319 0.80994 0.83241 0.84204 0.85232 Eigenvalues --- 0.85928 0.86611 0.86930 0.88165 0.88862 Eigenvalues --- 0.89918 0.90373 0.97804 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50658 -0.47917 -0.32041 -0.31812 0.26754 Y2 Z8 Y6 Z3 Z7 1 0.25439 0.20738 0.20674 0.12156 -0.11913 RFO step: Lambda0=5.864123374D-08 Lambda=-7.46968297D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 TrRot= 0.000512 0.002529 0.003127 1.281657 0.000229 -1.281555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91088 -0.00006 0.00000 0.00716 0.00736 -1.90351 Y1 2.92822 -0.00002 0.00000 -0.00328 -0.00096 2.92726 Z1 -0.07893 -0.00002 0.00000 -0.00710 -0.00449 -0.08342 X2 4.16493 -0.00003 0.00000 0.01004 0.01052 4.17545 Y2 0.05769 -0.00017 0.00000 0.01561 0.01851 0.07619 Z2 -0.27755 -0.00001 0.00000 0.00522 0.00806 -0.26949 X3 0.27716 0.00002 0.00000 -0.00427 -0.00358 0.27358 Y3 -2.25386 0.00003 0.00000 -0.00521 -0.00283 -2.25669 Z3 -0.83109 0.00004 0.00000 0.01207 0.01567 -0.81542 X4 -3.91768 0.00009 0.00000 -0.00334 -0.00276 -3.92044 Y4 -1.05368 -0.00007 0.00000 0.00026 0.00226 -1.05142 Z4 -0.59947 0.00008 0.00000 0.01890 0.02252 -0.57695 X5 -3.71646 0.00001 0.00000 0.01102 0.01148 -3.70498 Y5 1.13764 0.00009 0.00000 0.00350 0.00586 1.14350 Z5 0.92862 -0.00007 0.00000 0.01119 0.01431 0.94293 X6 1.69627 0.00011 0.00000 -0.01093 -0.01025 1.68602 Y6 -1.00772 0.00004 0.00000 0.00929 0.01220 -0.99552 Z6 0.96255 -0.00010 0.00000 0.00539 0.00863 0.97118 X7 3.58585 -0.00002 0.00000 0.00374 0.00395 3.58981 Y7 1.53275 0.00000 0.00000 0.04505 0.04750 1.58025 Z7 -2.07657 0.00003 0.00000 0.03263 0.03517 -2.04139 X8 0.31395 -0.00008 0.00000 0.00620 0.00650 0.32045 Y8 2.78183 -0.00002 0.00000 0.01193 0.01473 2.79656 Z8 1.10585 -0.00009 0.00000 -0.00343 -0.00094 1.10491 X9 -2.17037 -0.00006 0.00000 -0.00384 -0.00302 -2.17338 Y9 -2.93514 -0.00002 0.00000 -0.00391 -0.00157 -2.93671 Z9 0.13154 0.00000 0.00000 0.01275 0.01667 0.14821 X10 -2.91886 0.00003 0.00000 -0.01272 -0.01177 -2.93063 Y10 -5.20488 -0.00001 0.00000 0.00254 0.00445 -5.20043 Z10 -1.45962 -0.00003 0.00000 0.00789 0.01235 -1.44726 X11 -1.68317 -0.00007 0.00000 -0.02413 -0.02298 -1.70616 Y11 -6.79377 0.00007 0.00000 -0.00631 -0.00417 -6.79794 Z11 -1.01988 -0.00002 0.00000 0.00792 0.01265 -1.00723 X12 -4.87104 -0.00002 0.00000 -0.01709 -0.01607 -4.88711 Y12 -5.71327 0.00000 0.00000 0.01495 0.01675 -5.69651 Z12 -1.04528 -0.00001 0.00000 0.00308 0.00778 -1.03750 X13 -2.75196 -0.00002 0.00000 -0.00578 -0.00501 -2.75698 Y13 -4.74761 -0.00001 0.00000 0.00539 0.00688 -4.74072 Z13 -3.46268 0.00010 0.00000 0.00892 0.01327 -3.44940 X14 -2.15926 0.00001 0.00000 -0.00170 -0.00065 -2.15991 Y14 -3.42760 0.00000 0.00000 -0.01043 -0.00747 -3.43507 Z14 2.95148 -0.00003 0.00000 0.01172 0.01575 2.96723 X15 -4.02604 0.00006 0.00000 0.00095 0.00212 -4.02392 Y15 -4.11956 0.00003 0.00000 -0.01838 -0.01550 -4.13506 Z15 3.48689 -0.00005 0.00000 0.01062 0.01492 3.50182 X16 -0.74473 -0.00009 0.00000 0.00291 0.00414 -0.74059 Y16 -4.85589 0.00010 0.00000 -0.00706 -0.00385 -4.85974 Z16 3.40954 -0.00004 0.00000 0.00809 0.01233 3.42187 X17 -1.75360 0.00000 0.00000 -0.00707 -0.00612 -1.75972 Y17 -1.70309 -0.00008 0.00000 -0.01133 -0.00810 -1.71118 Z17 3.98986 -0.00003 0.00000 0.01581 0.01943 4.00929 X18 5.56127 0.00004 0.00000 -0.00901 -0.00834 5.55293 Y18 -2.37552 -0.00003 0.00000 0.02674 0.02956 -2.34596 Z18 -1.18588 -0.00013 0.00000 -0.04022 -0.03694 -1.22282 X19 7.35534 -0.00012 0.00000 0.01042 0.01098 7.36632 Y19 -1.76315 -0.00005 0.00000 0.02884 0.03168 -1.73147 Z19 -1.99113 0.00008 0.00000 0.00114 0.00417 -1.98696 X20 5.90528 0.00001 0.00000 -0.04471 -0.04380 5.86148 Y20 -3.66306 0.00001 0.00000 -0.02628 -0.02308 -3.68613 Z20 0.38525 -0.00003 0.00000 -0.07565 -0.07210 0.31315 X21 4.43614 0.00008 0.00000 0.00207 0.00273 4.43887 Y21 -3.29434 0.00008 0.00000 0.08291 0.08530 -3.20904 Z21 -2.64098 0.00013 0.00000 -0.08561 -0.08207 -2.72305 X22 5.45395 0.00019 0.00000 0.00657 0.00710 5.46105 Y22 1.19675 0.00009 0.00000 -0.02759 -0.02405 1.17271 Z22 2.05317 0.00032 0.00000 0.02568 0.02820 2.08136 X23 5.53764 0.00002 0.00000 0.07288 0.07365 5.61130 Y23 -0.16848 0.00034 0.00000 -0.08011 -0.07622 -0.24470 Z23 3.59971 -0.00028 0.00000 -0.02240 -0.01959 3.58012 X24 7.37396 -0.00049 0.00000 -0.01764 -0.01721 7.35675 Y24 1.71943 -0.00006 0.00000 0.05252 0.05614 1.77557 Z24 1.50445 0.00012 0.00000 0.01281 0.01507 1.51952 X25 4.43082 0.00027 0.00000 -0.03510 -0.03469 4.39613 Y25 2.87863 -0.00033 0.00000 -0.07742 -0.07384 2.80478 Z25 2.64217 -0.00011 0.00000 0.10163 0.10385 2.74602 X26 -1.81514 -0.00008 0.00000 0.00698 0.00700 -1.80815 Y26 2.92880 0.00012 0.00000 -0.03040 -0.02871 2.90009 Z26 -2.96607 0.00001 0.00000 -0.00705 -0.00444 -2.97051 X27 -3.72910 0.00015 0.00000 0.00516 0.00513 -3.72397 Y27 3.00184 0.00003 0.00000 -0.06876 -0.06743 2.93441 Z27 -3.72906 0.00010 0.00000 -0.00559 -0.00286 -3.73192 X28 -0.74395 -0.00007 0.00000 -0.02063 -0.02082 -0.76477 Y28 4.58814 -0.00012 0.00000 -0.01911 -0.01745 4.57069 Z28 -3.55004 0.00004 0.00000 -0.02422 -0.02204 -3.57209 X29 -0.83452 0.00000 0.00000 0.03407 0.03422 -0.80031 Y29 1.26697 -0.00003 0.00000 -0.02079 -0.01915 1.24782 Z29 -3.65537 -0.00002 0.00000 0.00876 0.01166 -3.64371 X30 -2.97935 0.00023 0.00000 0.00556 0.00557 -2.97378 Y30 5.49474 -0.00069 0.00000 0.00690 0.00932 5.50406 Z30 0.92640 -0.00025 0.00000 -0.03387 -0.03176 0.89464 X31 -3.20939 -0.00010 0.00000 -0.04237 -0.04222 -3.25161 Y31 5.39558 -0.00016 0.00000 0.00599 0.00883 5.40441 Z31 2.96626 0.00099 0.00000 -0.03252 -0.03037 2.93589 X32 -1.68526 0.00076 0.00000 0.03351 0.03333 -1.65193 Y32 7.01006 0.00078 0.00000 0.00184 0.00429 7.01435 Z32 0.43273 -0.00023 0.00000 -0.00721 -0.00552 0.42721 X33 -4.80868 -0.00078 0.00000 0.02361 0.02352 -4.78516 Y33 5.78812 0.00006 0.00000 0.01809 0.02012 5.80824 Z33 0.02784 -0.00050 0.00000 -0.08150 -0.07934 -0.05150 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.103851 0.001800 NO RMS Displacement 0.030051 0.001200 NO Predicted change in Energy=-1.946809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007296 1.549037 -0.044142 2 6 0 2.209555 0.040320 -0.142610 3 8 0 0.144772 -1.194191 -0.431501 4 8 0 -2.074605 -0.556387 -0.305309 5 8 0 -1.960592 0.605112 0.498977 6 8 0 0.892203 -0.526805 0.513925 7 8 0 1.899643 0.836233 -1.080259 8 8 0 0.169574 1.479876 0.584693 9 6 0 -1.150106 -1.554039 0.078430 10 6 0 -1.550822 -2.751949 -0.765858 11 1 0 -0.902860 -3.597315 -0.533001 12 1 0 -2.586145 -3.014465 -0.549022 13 1 0 -1.458929 -2.508684 -1.825345 14 6 0 -1.142974 -1.817761 1.570190 15 1 0 -2.129367 -2.188179 1.853081 16 1 0 -0.391906 -2.571662 1.810774 17 1 0 -0.931204 -0.905519 2.121626 18 6 0 2.938486 -1.241429 -0.647086 19 1 0 3.898087 -0.916254 -1.051453 20 1 0 3.101762 -1.950619 0.165713 21 1 0 2.348951 -1.698151 -1.440975 22 6 0 2.889863 0.620570 1.101411 23 1 0 2.969370 -0.129491 1.894518 24 1 0 3.893025 0.939590 0.804093 25 1 0 2.326329 1.484228 1.453130 26 6 0 -0.956831 1.534661 -1.571924 27 1 0 -1.970640 1.552821 -1.974847 28 1 0 -0.404700 2.418704 -1.890267 29 1 0 -0.423504 0.660318 -1.928169 30 6 0 -1.573657 2.912626 0.473421 31 1 0 -1.720680 2.859893 1.553608 32 1 0 -0.874163 3.711836 0.226068 33 1 0 -2.532197 3.073588 -0.027251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.554441 0.000000 3 O 3.000435 2.422974 0.000000 4 O 2.374904 4.328575 2.312651 0.000000 5 O 1.447324 4.256848 2.921617 1.417376 0.000000 6 O 2.868563 1.577367 1.377638 3.077981 3.069186 7 O 3.167321 1.268349 2.760993 4.281890 4.177179 8 O 1.336128 2.600541 2.860752 3.158292 2.304380 9 C 3.108778 3.725340 1.437439 1.413246 2.344287 10 C 4.394858 4.725002 2.326681 2.303681 3.610759 11 H 5.170573 4.803324 2.623517 3.266814 4.454679 12 H 4.855226 5.700493 3.284070 2.522542 3.819812 13 H 4.454409 4.773552 2.498510 2.549712 3.917890 14 C 3.736282 4.198286 2.460467 2.444688 2.772420 15 H 4.338811 5.270222 3.373283 2.706362 3.108788 16 H 4.560655 4.172021 2.685749 3.372035 3.778026 17 H 3.274322 3.985692 2.785591 2.705416 2.444307 18 C 4.870260 1.558434 2.802417 5.071210 5.359491 19 H 5.581677 2.142935 3.814310 6.029866 6.248401 20 H 5.401480 2.203391 3.110086 5.381498 5.680692 21 H 4.874399 2.174274 2.476169 4.707569 5.257433 22 C 4.166795 1.532023 3.630248 5.292450 4.887748 23 H 4.731779 2.180836 3.810814 5.519345 5.176071 24 H 5.010396 2.130494 4.486548 6.251506 5.871099 25 H 3.655007 2.155201 3.935093 5.159888 4.478945 26 C 1.528684 3.781798 3.156062 2.688162 2.481981 27 H 2.157700 4.808199 3.795123 2.692011 2.649162 28 H 2.127821 3.942759 3.934836 3.761893 3.379113 29 H 2.163376 3.241237 2.449930 2.615374 2.873452 30 C 1.564612 4.789815 4.542888 3.590462 2.339870 31 H 2.186335 5.125806 4.884278 3.905356 2.500768 32 H 2.183675 4.808874 5.053684 4.465551 3.302505 33 H 2.156355 5.630119 5.054060 3.669254 2.587860 6 7 8 9 10 6 O 0.000000 7 O 2.326851 0.000000 8 O 2.134003 2.485856 0.000000 9 C 2.327206 4.044370 3.347013 0.000000 10 C 3.543653 4.987946 4.763622 1.519337 0.000000 11 H 3.707605 5.273506 5.308222 2.147081 1.090285 12 H 4.406496 5.935687 5.392439 2.142137 1.089874 13 H 3.863657 4.798294 4.936488 2.151995 1.090934 14 C 2.631389 4.829709 3.683530 1.514908 2.548758 15 H 3.699106 5.829621 4.510939 2.123787 2.740692 16 H 2.740837 5.022252 4.270069 2.147426 2.831011 17 H 2.460272 4.615134 3.043679 2.154796 3.482929 18 C 2.458843 2.362946 4.073039 4.164214 4.738108 19 H 3.411366 2.658160 4.724428 5.212260 5.756905 20 H 2.651537 3.280865 4.532280 4.271215 4.812120 21 H 2.704774 2.599057 4.353489 3.817428 4.095669 22 C 2.377447 2.405562 2.899202 4.700719 5.880498 23 H 2.525573 3.305486 3.484905 4.722033 5.864045 24 H 3.352528 2.745002 3.768837 5.672560 6.762224 25 H 2.642552 2.649532 2.325037 4.817309 6.156412 26 C 3.466891 2.981439 2.433677 3.507291 4.401999 27 H 4.326049 4.036443 3.337226 3.813372 4.490985 28 H 4.017228 2.910382 2.708619 4.496008 5.414199 29 H 3.017312 2.479296 2.708854 3.075348 3.776954 30 C 4.232232 4.334645 2.259205 4.504055 5.798598 31 H 4.402025 4.913165 2.533042 4.688763 6.074664 32 H 4.600977 4.203520 2.489908 5.275166 6.574367 33 H 4.998222 5.075017 3.195929 4.830764 5.953614 11 12 13 14 15 11 H 0.000000 12 H 1.781409 0.000000 13 H 1.778900 1.776353 0.000000 14 C 2.765480 2.829471 3.479492 0.000000 15 H 3.030408 2.580988 3.752737 1.090967 0.000000 16 H 2.608892 3.252599 3.789970 1.091032 1.779781 17 H 3.780689 3.784025 4.292693 1.086791 1.775649 18 C 4.507677 5.803001 4.725620 4.680469 5.729774 19 H 5.523221 6.833754 5.642018 5.753089 6.810604 20 H 4.385979 5.830515 5.007560 4.473030 5.501669 21 H 3.873695 5.184923 3.912116 4.612479 5.580884 22 C 5.903101 6.776730 6.104926 4.735925 5.800582 23 H 5.736969 6.719949 6.253621 4.457221 5.498821 24 H 6.735862 7.710065 6.888247 5.792337 6.866769 25 H 6.339910 6.955520 6.404680 4.790919 5.787898 26 C 5.236358 4.939184 4.082274 4.598507 5.192788 27 H 5.453712 4.824099 4.096342 4.961163 5.354747 28 H 6.187311 6.006411 5.039322 5.519733 6.181465 29 H 4.505964 4.481416 3.335453 4.347071 5.032073 30 C 6.621343 6.099257 5.889659 4.874931 5.313237 31 H 6.835079 6.299061 6.348815 4.713223 5.073435 32 H 7.348516 6.983894 6.576101 5.696961 6.247631 33 H 6.885599 6.110610 5.962114 5.329827 5.602153 16 17 18 19 20 16 H 0.000000 17 H 1.778624 0.000000 18 C 4.347655 4.770021 0.000000 19 H 5.416342 5.778460 1.090911 0.000000 20 H 3.911219 4.602461 1.090986 1.784807 0.000000 21 H 4.341565 4.907118 1.089223 1.778459 1.792180 22 C 4.632876 4.239143 2.554730 2.830753 2.744347 23 H 4.155645 3.983500 2.774367 3.187516 2.514518 24 H 5.630535 5.330431 2.788173 2.624354 3.063810 25 H 4.895606 4.095034 3.494975 3.808631 3.749255 26 C 5.350109 4.426900 4.871908 5.463341 5.624832 27 H 5.816759 4.889269 5.802611 6.433579 6.525745 28 H 6.213020 5.236693 5.110672 5.508133 5.967689 29 H 4.942306 4.371549 4.069495 4.682986 4.860949 30 C 5.767361 4.208034 6.234672 6.850222 6.753175 31 H 5.597639 3.888990 6.585721 7.253700 6.951490 32 H 6.498169 4.991629 6.311380 6.769463 6.919177 33 H 6.310945 4.797306 6.995137 7.636516 7.551251 21 22 23 24 25 21 H 0.000000 22 C 3.483214 0.000000 23 H 3.737797 1.094501 0.000000 24 H 3.792384 1.093849 1.784684 0.000000 25 H 4.301615 1.089579 1.792321 1.781127 0.000000 26 C 4.625626 4.772770 5.495514 5.433292 4.464598 27 H 5.432559 5.827258 6.496603 6.517754 5.497242 28 H 4.973224 4.799747 5.674702 5.283730 4.417021 29 H 3.672361 4.489803 5.171878 5.116216 4.435493 30 C 6.349097 5.056768 5.649167 5.821239 4.267323 31 H 6.804791 5.145498 5.572181 5.980218 4.275609 32 H 6.514250 4.948741 5.684387 5.544866 4.087917 33 H 6.970919 6.057219 6.649824 6.821185 5.321924 26 27 28 29 30 26 C 0.000000 27 H 1.091093 0.000000 28 H 1.089827 1.791389 0.000000 29 H 1.084354 1.786721 1.758895 0.000000 30 C 2.542184 2.828548 2.682805 3.487604 0.000000 31 H 3.479749 3.771062 3.713048 4.317820 1.091421 32 H 2.824836 3.272252 2.524175 3.762392 1.090510 33 H 2.689999 2.534011 2.902748 3.726118 1.093335 31 32 33 31 H 0.000000 32 H 1.790184 0.000000 33 H 1.789788 1.794605 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081789 1.506156 -0.063693 2 6 0 2.215072 0.178621 -0.112763 3 8 0 0.225711 -1.171893 -0.411690 4 8 0 -2.027053 -0.657908 -0.315626 5 8 0 -1.987046 0.515501 0.478393 6 8 0 0.924064 -0.455129 0.535114 7 8 0 1.871866 0.947317 -1.061460 8 8 0 0.089939 1.508626 0.578402 9 6 0 -1.052761 -1.598792 0.087805 10 6 0 -1.376526 -2.824935 -0.748936 11 1 0 -0.685112 -3.630611 -0.500838 12 1 0 -2.397984 -3.142859 -0.540672 13 1 0 -1.286395 -2.586680 -1.809713 14 6 0 -1.047763 -1.847961 1.582073 15 1 0 -2.015100 -2.270273 1.857972 16 1 0 -0.258596 -2.556489 1.838107 17 1 0 -0.893410 -0.920277 2.126768 18 6 0 3.019967 -1.065004 -0.596765 19 1 0 3.964447 -0.690476 -0.993970 20 1 0 3.213348 -1.756455 0.224667 21 1 0 2.465801 -1.561229 -1.392420 22 6 0 2.847901 0.807389 1.132738 23 1 0 2.960149 0.070273 1.933982 24 1 0 3.835007 1.179190 0.843100 25 1 0 2.233166 1.641426 1.469882 26 6 0 -1.013374 1.480558 -1.590630 27 1 0 -2.022010 1.438356 -2.004583 28 1 0 -0.507830 2.391091 -1.911687 29 1 0 -0.428150 0.634125 -1.932519 30 6 0 -1.729088 2.840690 0.434338 31 1 0 -1.885115 2.789774 1.513348 32 1 0 -1.072490 3.675410 0.186679 33 1 0 -2.689403 2.943249 -0.078163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7412821 0.6078301 0.4263959 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.7423989206 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.7181515552 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740146304 A.U. after 20 cycles Convg = 0.8300D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005350 0.000064106 0.000110334 2 6 0.000010090 -0.000150301 -0.000302126 3 8 0.000027789 0.000180969 -0.000057043 4 8 -0.000056728 -0.000080098 0.000043003 5 8 0.000093440 0.000028133 -0.000122720 6 8 -0.000090950 -0.000087799 -0.000042675 7 8 -0.000048623 -0.000035583 0.000323054 8 8 -0.000097881 -0.000195552 -0.000228812 9 6 -0.000066105 0.000006694 -0.000008396 10 6 0.000098279 -0.000038318 -0.000077472 11 1 -0.000036077 0.000099512 -0.000009699 12 1 0.000048619 0.000001756 -0.000022214 13 1 -0.000012969 -0.000060844 0.000174253 14 6 0.000035825 0.000095028 -0.000048560 15 1 0.000033534 0.000045993 -0.000045576 16 1 -0.000067716 0.000145115 -0.000043396 17 1 -0.000004463 -0.000116514 -0.000079987 18 6 0.000066403 -0.000370321 -0.000399080 19 1 -0.000531735 -0.000305401 0.000280345 20 1 -0.000062890 0.000366435 -0.000383137 21 1 0.000444327 0.000337938 0.000782536 22 6 0.000448781 0.000529397 0.001081172 23 1 -0.000072161 0.001347841 -0.001121393 24 1 -0.001343937 -0.000364665 0.000580058 25 1 0.001061328 -0.001375380 -0.000625971 26 6 -0.000051850 0.000048359 -0.000100372 27 1 0.000264047 0.000065473 0.000114176 28 1 -0.000036818 -0.000077655 0.000038243 29 1 -0.000030926 -0.000009212 -0.000023494 30 6 -0.000343943 0.001021991 0.000516059 31 1 0.000213840 0.000222450 -0.001576054 32 1 -0.001153066 -0.001225429 0.000415721 33 1 0.001257186 -0.000114117 0.000859221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576054 RMS 0.000475684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17699 0.00047 0.00061 0.00134 0.00148 Eigenvalues --- 0.00196 0.00244 0.00250 0.00347 0.00382 Eigenvalues --- 0.00395 0.00456 0.00563 0.00691 0.00895 Eigenvalues --- 0.01150 0.01278 0.01384 0.01672 0.01934 Eigenvalues --- 0.02182 0.02851 0.03385 0.03972 0.04315 Eigenvalues --- 0.04749 0.05377 0.05399 0.05624 0.05708 Eigenvalues --- 0.05804 0.05994 0.06060 0.06478 0.06986 Eigenvalues --- 0.07427 0.08188 0.08923 0.09288 0.09444 Eigenvalues --- 0.10056 0.10417 0.10484 0.10567 0.10677 Eigenvalues --- 0.10939 0.11143 0.11777 0.12031 0.12522 Eigenvalues --- 0.12657 0.13598 0.14311 0.16605 0.18789 Eigenvalues --- 0.18817 0.19596 0.19988 0.21289 0.21789 Eigenvalues --- 0.22774 0.23633 0.28171 0.30227 0.33890 Eigenvalues --- 0.37985 0.42383 0.46222 0.47318 0.51859 Eigenvalues --- 0.55299 0.56088 0.60218 0.62136 0.63507 Eigenvalues --- 0.65823 0.69131 0.70605 0.76778 0.78771 Eigenvalues --- 0.80323 0.80991 0.83244 0.84198 0.85229 Eigenvalues --- 0.85930 0.86621 0.86932 0.88167 0.88863 Eigenvalues --- 0.89917 0.90372 0.97804 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50660 -0.47911 -0.32055 -0.31795 0.26757 Y2 Z8 Y6 Z3 Z7 1 0.25462 0.20775 0.20675 0.12151 -0.11873 RFO step: Lambda0=1.956372282D-08 Lambda=-1.29513389D-04. Linear search not attempted -- option 19 set. TrRot= -0.000638 -0.002724 -0.003177 -1.981087 0.000227 1.981031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.90351 0.00001 0.00000 -0.00773 -0.00820 -1.91171 Y1 2.92726 0.00006 0.00000 0.00185 -0.00076 2.92650 Z1 -0.08342 0.00011 0.00000 0.00640 0.00366 -0.07976 X2 4.17545 0.00001 0.00000 -0.00980 -0.01041 4.16504 Y2 0.07619 -0.00015 0.00000 -0.01511 -0.01801 0.05819 Z2 -0.26949 -0.00030 0.00000 -0.00519 -0.00798 -0.27747 X3 0.27358 0.00003 0.00000 0.00504 0.00435 0.27793 Y3 -2.25669 0.00018 0.00000 0.00289 0.00033 -2.25637 Z3 -0.81542 -0.00006 0.00000 -0.01182 -0.01544 -0.83086 X4 -3.92044 -0.00006 0.00000 0.00412 0.00348 -3.91696 Y4 -1.05142 -0.00008 0.00000 -0.00150 -0.00388 -1.05530 Z4 -0.57695 0.00004 0.00000 -0.02133 -0.02508 -0.60203 X5 -3.70498 0.00009 0.00000 -0.01487 -0.01552 -3.72051 Y5 1.14350 0.00003 0.00000 -0.00295 -0.00566 1.13784 Z5 0.94293 -0.00012 0.00000 -0.01562 -0.01890 0.92403 X6 1.68602 -0.00009 0.00000 0.01225 0.01147 1.69749 Y6 -0.99552 -0.00009 0.00000 -0.01024 -0.01326 -1.00878 Z6 0.97118 -0.00004 0.00000 -0.00646 -0.00970 0.96148 X7 3.58981 -0.00005 0.00000 -0.00404 -0.00440 3.58541 Y7 1.58025 -0.00004 0.00000 -0.04070 -0.04319 1.53706 Z7 -2.04139 0.00032 0.00000 -0.02940 -0.03193 -2.07333 X8 0.32045 -0.00010 0.00000 -0.00860 -0.00919 0.31126 Y8 2.79656 -0.00020 0.00000 -0.01614 -0.01912 2.77744 Z8 1.10491 -0.00023 0.00000 0.00597 0.00340 1.10831 X9 -2.17338 -0.00007 0.00000 0.00387 0.00306 -2.17033 Y9 -2.93671 0.00001 0.00000 0.00393 0.00130 -2.93541 Z9 0.14821 -0.00001 0.00000 -0.01154 -0.01553 0.13268 X10 -2.93063 0.00010 0.00000 0.01140 0.01060 -2.92003 Y10 -5.20043 -0.00004 0.00000 -0.00491 -0.00717 -5.20760 Z10 -1.44726 -0.00008 0.00000 -0.00258 -0.00710 -1.45436 X11 -1.70616 -0.00004 0.00000 0.02040 0.01947 -1.68669 Y11 -6.79794 0.00010 0.00000 0.00335 0.00093 -6.79701 Z11 -1.00723 -0.00001 0.00000 0.00089 -0.00385 -1.01108 X12 -4.88711 0.00005 0.00000 0.01490 0.01403 -4.87307 Y12 -5.69651 0.00000 0.00000 -0.01400 -0.01623 -5.71275 Z12 -1.03750 -0.00002 0.00000 0.00226 -0.00255 -1.04005 X13 -2.75698 -0.00001 0.00000 0.00569 0.00510 -2.75188 Y13 -4.74072 -0.00006 0.00000 -0.01160 -0.01345 -4.75418 Z13 -3.44940 0.00017 0.00000 -0.00411 -0.00852 -3.45793 X14 -2.15991 0.00004 0.00000 0.00112 0.00003 -2.15988 Y14 -3.43507 0.00010 0.00000 0.01512 0.01190 -3.42317 Z14 2.96723 -0.00005 0.00000 -0.01006 -0.01415 2.95308 X15 -4.02392 0.00003 0.00000 -0.00214 -0.00332 -4.02724 Y15 -4.13506 0.00005 0.00000 0.02564 0.02241 -4.11265 Z15 3.50182 -0.00005 0.00000 -0.00865 -0.01305 3.48877 X16 -0.74059 -0.00007 0.00000 -0.00525 -0.00647 -0.74706 Y16 -4.85974 0.00015 0.00000 0.01125 0.00786 -4.85188 Z16 3.42187 -0.00004 0.00000 -0.00431 -0.00857 3.41330 X17 -1.75972 0.00000 0.00000 0.00805 0.00696 -1.75276 Y17 -1.71118 -0.00012 0.00000 0.01667 0.01321 -1.69797 Z17 4.00929 -0.00008 0.00000 -0.01626 -0.01995 3.98934 X18 5.55293 0.00007 0.00000 0.00866 0.00799 5.56093 Y18 -2.34596 -0.00037 0.00000 -0.02326 -0.02605 -2.37201 Z18 -1.22282 -0.00040 0.00000 0.03334 0.03017 -1.19265 X19 7.36632 -0.00053 0.00000 -0.00754 -0.00810 7.35822 Y19 -1.73147 -0.00031 0.00000 -0.02473 -0.02746 -1.75892 Z19 -1.98696 0.00028 0.00000 0.00117 -0.00171 -1.98867 X20 5.86148 -0.00006 0.00000 0.03676 0.03588 5.89737 Y20 -3.68613 0.00037 0.00000 0.02092 0.01779 -3.66835 Z20 0.31315 -0.00038 0.00000 0.06247 0.05906 0.37221 X21 4.43887 0.00044 0.00000 0.00064 0.00005 4.43893 Y21 -3.20904 0.00034 0.00000 -0.06882 -0.07124 -3.28028 Z21 -2.72305 0.00078 0.00000 0.07101 0.06755 -2.65550 X22 5.46105 0.00045 0.00000 -0.00594 -0.00670 5.45435 Y22 1.17271 0.00053 0.00000 0.02500 0.02154 1.19425 Z22 2.08136 0.00108 0.00000 -0.02428 -0.02671 2.05465 X23 5.61130 -0.00007 0.00000 -0.06177 -0.06274 5.54856 Y23 -0.24470 0.00135 0.00000 0.07513 0.07134 -0.17336 Z23 3.58012 -0.00112 0.00000 0.01847 0.01576 3.59588 X24 7.35675 -0.00134 0.00000 0.01237 0.01169 7.36844 Y24 1.77557 -0.00036 0.00000 -0.04357 -0.04703 1.72854 Z24 1.51952 0.00058 0.00000 -0.01358 -0.01572 1.50379 X25 4.39613 0.00106 0.00000 0.03121 0.03049 4.42662 Y25 2.80478 -0.00138 0.00000 0.06704 0.06351 2.86829 Z25 2.74602 -0.00063 0.00000 -0.09298 -0.09515 2.65086 X26 -1.80815 -0.00005 0.00000 -0.00364 -0.00384 -1.81199 Y26 2.90009 0.00005 0.00000 0.02981 0.02780 2.92789 Z26 -2.97051 -0.00010 0.00000 0.00698 0.00425 -2.96626 X27 -3.72397 0.00026 0.00000 -0.00079 -0.00093 -3.72489 Y27 2.93441 0.00007 0.00000 0.06320 0.06146 2.99587 Z27 -3.73192 0.00011 0.00000 0.00427 0.00138 -3.73054 X28 -0.76477 -0.00004 0.00000 0.01971 0.01965 -0.74512 Y28 4.57069 -0.00008 0.00000 0.02104 0.01910 4.58979 Z28 -3.57209 0.00004 0.00000 0.02535 0.02306 -3.54903 X29 -0.80031 -0.00003 0.00000 -0.02517 -0.02540 -0.82571 Y29 1.24782 -0.00001 0.00000 0.02306 0.02114 1.26896 Z29 -3.64371 -0.00002 0.00000 -0.00794 -0.01093 -3.65464 X30 -2.97378 -0.00034 0.00000 -0.00504 -0.00546 -2.97924 Y30 5.50406 0.00102 0.00000 -0.00815 -0.01090 5.49316 Z30 0.89464 0.00052 0.00000 0.03332 0.03102 0.92566 X31 -3.25161 0.00021 0.00000 0.02236 0.02175 -3.22986 Y31 5.40441 0.00022 0.00000 -0.01736 -0.02052 5.38390 Z31 2.93589 -0.00158 0.00000 0.03160 0.02926 2.96515 X32 -1.65193 -0.00115 0.00000 -0.01997 -0.02026 -1.67219 Y32 7.01435 -0.00123 0.00000 -0.00420 -0.00693 7.00742 Z32 0.42721 0.00042 0.00000 0.02590 0.02403 0.45123 X33 -4.78516 0.00126 0.00000 -0.01482 -0.01513 -4.80029 Y33 5.80824 -0.00011 0.00000 -0.00833 -0.01078 5.79746 Z33 -0.05150 0.00086 0.00000 0.06234 0.05994 0.00844 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.095153 0.001800 NO RMS Displacement 0.026314 0.001200 NO Predicted change in Energy=-6.931574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011633 1.548637 -0.042207 2 6 0 2.204045 0.030791 -0.146833 3 8 0 0.147075 -1.194019 -0.439673 4 8 0 -2.072763 -0.558441 -0.318581 5 8 0 -1.968808 0.602118 0.488977 6 8 0 0.898272 -0.533824 0.508794 7 8 0 1.897315 0.813378 -1.097157 8 8 0 0.164712 1.469759 0.586491 9 6 0 -1.148488 -1.553353 0.070213 10 6 0 -1.545213 -2.755745 -0.769616 11 1 0 -0.892557 -3.596823 -0.535041 12 1 0 -2.578719 -3.023055 -0.550371 13 1 0 -1.456233 -2.515801 -1.829856 14 6 0 -1.142961 -1.811464 1.562704 15 1 0 -2.131125 -2.176319 1.846175 16 1 0 -0.395328 -2.567503 1.806240 17 1 0 -0.927523 -0.898526 2.111068 18 6 0 2.942715 -1.255212 -0.631121 19 1 0 3.893803 -0.930783 -1.052358 20 1 0 3.120751 -1.941205 0.196967 21 1 0 2.348980 -1.735848 -1.405230 22 6 0 2.886317 0.631969 1.087275 23 1 0 2.936170 -0.091738 1.902860 24 1 0 3.899210 0.914704 0.795772 25 1 0 2.342466 1.517836 1.402777 26 6 0 -0.958864 1.549374 -1.569676 27 1 0 -1.971129 1.585344 -1.974117 28 1 0 -0.394302 2.428811 -1.878064 29 1 0 -0.436946 0.671505 -1.933952 30 6 0 -1.576544 2.906857 0.489837 31 1 0 -1.709168 2.849036 1.569090 32 1 0 -0.884884 3.708169 0.238783 33 1 0 -2.540203 3.067883 0.004467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.557441 0.000000 3 O 3.003789 2.411854 0.000000 4 O 2.375323 4.320623 2.312208 0.000000 5 O 1.447149 4.259503 2.926680 1.417693 0.000000 6 O 2.878886 1.566422 1.378312 3.084187 3.083975 7 O 3.180488 1.268716 2.743222 4.271954 4.184179 8 O 1.336140 2.601398 2.854652 3.152625 2.305259 9 C 3.107043 3.714310 1.437911 1.412550 2.344002 10 C 4.397902 4.712704 2.326304 2.304319 3.610918 11 H 5.170380 4.785314 2.619809 3.266728 4.453991 12 H 4.859461 5.688906 3.284445 2.526666 3.820224 13 H 4.462401 4.766061 2.500063 2.548592 3.919329 14 C 3.726026 4.185555 2.460679 2.444142 2.767723 15 H 4.323719 5.257101 3.373456 2.703165 3.096457 16 H 4.554031 4.162014 2.687896 3.371199 3.775913 17 H 3.260717 3.970952 2.783586 2.707476 2.442823 18 C 4.883160 1.560120 2.802856 5.073283 5.369111 19 H 5.588491 2.144734 3.805607 6.023038 6.252656 20 H 5.414130 2.201663 3.131509 5.399113 5.697137 21 H 4.892789 2.173841 2.464602 4.703074 5.262831 22 C 4.160531 1.532949 3.628946 5.290178 4.891941 23 H 4.696729 2.179968 3.805461 5.499275 5.151631 24 H 5.021997 2.131523 4.477896 6.251112 5.884340 25 H 3.652247 2.152151 3.945697 5.173804 4.501184 26 C 1.528380 3.786102 3.166419 2.692377 2.480994 27 H 2.157373 4.815359 3.816565 2.710525 2.652088 28 H 2.127481 3.936886 3.935347 3.764691 3.379166 29 H 2.162944 3.252559 2.460515 2.607315 2.867404 30 C 1.564275 4.792698 4.544451 3.592779 2.337883 31 H 2.184918 5.118606 4.881297 3.912339 2.506531 32 H 2.181421 4.818017 5.055362 4.463818 3.299249 33 H 2.155646 5.635131 5.057917 3.670570 2.577060 6 7 8 9 10 6 O 0.000000 7 O 2.322093 0.000000 8 O 2.135063 2.503481 0.000000 9 C 2.328308 4.030023 3.336203 0.000000 10 C 3.541452 4.969600 4.755813 1.519358 0.000000 11 H 3.698462 5.248737 5.295839 2.146532 1.090137 12 H 4.405402 5.920479 5.385559 2.142594 1.089798 13 H 3.865386 4.781900 4.934662 2.152040 1.090688 14 C 2.628635 4.817461 3.664619 1.514655 2.548174 15 H 3.696434 5.816340 4.489049 2.123135 2.742516 16 H 2.737265 5.011614 4.254517 2.146984 2.827138 17 H 2.456383 4.604675 3.020942 2.154696 3.482692 18 C 2.449398 2.364131 4.077419 4.161574 4.734161 19 H 3.401173 2.651428 4.728059 5.203120 5.743982 20 H 2.649032 3.280134 4.530406 4.288694 4.834148 21 H 2.685684 2.607194 4.360492 3.800330 4.075405 22 C 2.376139 2.404740 2.891333 4.699968 5.879040 23 H 2.508364 3.301296 3.442685 4.709495 5.858486 24 H 3.344580 2.756996 3.781317 5.665421 6.750139 25 H 2.663496 2.635164 2.326209 4.836806 6.172264 26 C 3.479756 2.987093 2.432656 3.514557 4.417912 27 H 4.346169 4.041021 3.336449 3.835029 4.525182 28 H 4.018090 2.910490 2.703018 4.496912 5.425207 29 H 3.033584 2.483773 2.711427 3.077819 3.785496 30 C 4.238321 4.355330 2.259771 4.500311 5.801057 31 H 4.400763 4.925392 2.525734 4.684232 6.075360 32 H 4.609453 4.231451 2.496604 5.270818 6.575339 33 H 5.004972 5.097836 3.195202 4.826698 5.958510 11 12 13 14 15 11 H 0.000000 12 H 1.781177 0.000000 13 H 1.778451 1.776054 0.000000 14 C 2.765997 2.827443 3.479036 0.000000 15 H 3.036787 2.580840 3.752857 1.090845 0.000000 16 H 2.605443 3.244741 3.788059 1.090807 1.779778 17 H 3.779407 3.784617 4.292551 1.086542 1.775269 18 C 4.494628 5.798105 4.730412 4.670656 5.720951 19 H 5.503147 6.820787 5.633797 5.743095 6.800927 20 H 4.402675 5.849178 5.038547 4.478986 5.509752 21 H 3.837710 5.164291 3.907464 4.583448 5.553106 22 C 5.898685 6.775523 6.105396 4.736188 5.799753 23 H 5.734817 6.710064 6.253196 4.439873 5.479613 24 H 6.714608 7.699455 6.880629 5.783050 6.857310 25 H 6.354546 6.975138 6.414847 4.822657 5.818625 26 C 5.249591 4.956815 4.103744 4.597926 5.188740 27 H 5.485355 4.861436 4.135858 4.973255 5.363799 28 H 6.193565 6.021403 5.057590 5.511743 6.172012 29 H 4.514772 4.489016 3.347941 4.346286 5.026899 30 C 6.619371 6.103298 5.899210 4.858147 5.290169 31 H 6.829592 6.303149 6.355965 4.694773 5.050645 32 H 7.345868 6.985787 6.583579 5.682053 6.226076 33 H 6.886517 6.116277 5.976392 5.309276 5.573229 16 17 18 19 20 16 H 0.000000 17 H 1.778099 0.000000 18 C 4.336515 4.756634 0.000000 19 H 5.408057 5.766583 1.089616 0.000000 20 H 3.917247 4.597770 1.089960 1.783080 0.000000 21 H 4.305393 4.878619 1.087556 1.777394 1.790206 22 C 4.639259 4.235084 2.552943 2.834652 2.732917 23 H 4.151821 3.952515 2.788328 3.217821 2.522830 24 H 5.620486 5.321198 2.767570 2.611788 3.020063 25 H 4.934399 4.127143 3.490965 3.798693 3.744953 26 C 5.353789 4.420529 4.895805 5.474228 5.652294 27 H 5.832700 4.893615 5.832518 6.448098 6.563338 28 H 6.207838 5.221942 5.124703 5.509674 5.979833 29 H 4.947924 4.366676 4.102648 4.701055 4.901457 30 C 5.752983 4.186952 6.245244 6.857882 6.756779 31 H 5.578648 3.866385 6.582233 7.249297 6.939543 32 H 6.486960 4.972818 6.327906 6.784008 6.925481 33 H 6.293206 4.771887 7.011099 7.648702 7.561377 21 22 23 24 25 21 H 0.000000 22 C 3.479637 0.000000 23 H 3.740501 1.091520 0.000000 24 H 3.777969 1.091268 1.779330 0.000000 25 H 4.297838 1.086313 1.786980 1.776422 0.000000 26 C 4.664928 4.763028 5.470196 5.440499 4.442438 27 H 5.478803 5.820294 6.474963 6.525559 5.478602 28 H 5.009346 4.773294 5.633880 5.279788 4.368489 29 H 3.719715 4.491487 5.165422 5.129599 4.424384 30 C 6.368338 5.044717 5.599357 5.834908 4.256933 31 H 6.807077 5.125037 5.508059 5.982772 4.267961 32 H 6.542016 4.940132 5.639938 5.567875 4.070409 33 H 6.997655 6.045929 6.601345 6.835815 5.310214 26 27 28 29 30 26 C 0.000000 27 H 1.090664 0.000000 28 H 1.089607 1.790823 0.000000 29 H 1.084320 1.786178 1.758712 0.000000 30 C 2.542810 2.823679 2.689457 3.488586 0.000000 31 H 3.479070 3.770922 3.713264 4.316421 1.088907 32 H 2.817160 3.253190 2.521600 3.760685 1.087898 33 H 2.698968 2.537038 2.925274 3.731459 1.090940 31 32 33 31 H 0.000000 32 H 1.785293 0.000000 33 H 1.785092 1.790238 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108062 1.491632 -0.064551 2 6 0 2.207810 0.204006 -0.113493 3 8 0 0.246126 -1.166901 -0.412576 4 8 0 -2.014346 -0.688569 -0.324426 5 8 0 -2.002259 0.486474 0.468657 6 8 0 0.937453 -0.443348 0.535201 7 8 0 1.857925 0.950938 -1.077502 8 8 0 0.063335 1.504105 0.578055 9 6 0 -1.026809 -1.610611 0.087770 10 6 0 -1.327574 -2.848505 -0.740244 11 1 0 -0.619985 -3.638271 -0.487287 12 1 0 -2.342159 -3.185525 -0.528839 13 1 0 -1.243126 -2.616182 -1.802550 14 6 0 -1.020863 -1.848944 1.583545 15 1 0 -1.984099 -2.279241 1.860968 16 1 0 -0.224655 -2.547055 1.845371 17 1 0 -0.877000 -0.916241 2.122007 18 6 0 3.041190 -1.032462 -0.572403 19 1 0 3.971943 -0.646837 -0.987440 20 1 0 3.257347 -1.693693 0.266680 21 1 0 2.492159 -1.563588 -1.346514 22 6 0 2.831151 0.867398 1.119913 23 1 0 2.922266 0.159321 1.945589 24 1 0 3.824948 1.217438 0.835828 25 1 0 2.222365 1.716437 1.417551 26 6 0 -1.037266 1.476944 -1.591220 27 1 0 -2.044649 1.436100 -2.007224 28 1 0 -0.532593 2.390198 -1.905091 29 1 0 -0.450340 0.633719 -1.937973 30 6 0 -1.773800 2.813027 0.443057 31 1 0 -1.914869 2.759504 1.521460 32 1 0 -1.137520 3.658073 0.188953 33 1 0 -2.740569 2.899340 -0.054998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7419511 0.6079476 0.4263753 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1241.0099328775 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9856802325 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740194548 A.U. after 19 cycles Convg = 0.9684D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016101 0.000005561 -0.000003018 2 6 0.000006113 -0.000037564 0.000031304 3 8 -0.000005634 0.000000249 -0.000018342 4 8 -0.000002097 0.000011172 -0.000014759 5 8 -0.000002589 0.000003963 -0.000005257 6 8 0.000009547 -0.000013099 0.000029008 7 8 -0.000026279 0.000051920 -0.000082800 8 8 0.000009911 -0.000015916 0.000002572 9 6 -0.000004297 -0.000001443 -0.000002061 10 6 -0.000004077 0.000019504 -0.000010054 11 1 -0.000003931 0.000018631 -0.000005329 12 1 -0.000005732 0.000002754 -0.000003913 13 1 -0.000000429 -0.000002863 0.000010738 14 6 -0.000002624 0.000016683 -0.000018418 15 1 -0.000013169 -0.000001509 -0.000000972 16 1 0.000002117 0.000000602 -0.000003365 17 1 -0.000001928 -0.000002671 -0.000013440 18 6 0.000011619 0.000056895 0.000058541 19 1 0.000039253 0.000029172 -0.000012818 20 1 0.000048430 -0.000086835 0.000114534 21 1 -0.000063834 -0.000110503 -0.000097685 22 6 -0.000032608 -0.000116228 -0.000141283 23 1 0.000007796 -0.000167471 0.000169305 24 1 0.000151046 0.000040412 -0.000108562 25 1 -0.000154147 0.000250362 0.000097376 26 6 0.000007026 -0.000016895 0.000016916 27 1 -0.000047915 0.000027586 -0.000026462 28 1 0.000035497 0.000042586 -0.000004217 29 1 -0.000014895 -0.000024077 -0.000003304 30 6 0.000045786 -0.000019033 -0.000009694 31 1 -0.000005860 -0.000014467 0.000082239 32 1 0.000051141 0.000036342 -0.000001247 33 1 -0.000049336 0.000016178 -0.000025532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250362 RMS 0.000057214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17699 0.00024 0.00078 0.00134 0.00149 Eigenvalues --- 0.00192 0.00245 0.00256 0.00362 0.00377 Eigenvalues --- 0.00400 0.00474 0.00563 0.00693 0.00896 Eigenvalues --- 0.01150 0.01279 0.01385 0.01673 0.01933 Eigenvalues --- 0.02182 0.02851 0.03386 0.03972 0.04315 Eigenvalues --- 0.04749 0.05376 0.05400 0.05625 0.05708 Eigenvalues --- 0.05805 0.05994 0.06061 0.06477 0.06986 Eigenvalues --- 0.07428 0.08190 0.08923 0.09288 0.09441 Eigenvalues --- 0.10057 0.10416 0.10484 0.10568 0.10678 Eigenvalues --- 0.10939 0.11143 0.11778 0.12031 0.12524 Eigenvalues --- 0.12657 0.13596 0.14310 0.16607 0.18791 Eigenvalues --- 0.18817 0.19598 0.19987 0.21293 0.21803 Eigenvalues --- 0.22778 0.23640 0.28171 0.30231 0.33888 Eigenvalues --- 0.37993 0.42393 0.46224 0.47320 0.51860 Eigenvalues --- 0.55313 0.56105 0.60218 0.62132 0.63507 Eigenvalues --- 0.65824 0.69126 0.70605 0.76777 0.78780 Eigenvalues --- 0.80319 0.80993 0.83241 0.84205 0.85232 Eigenvalues --- 0.85929 0.86612 0.86930 0.88166 0.88863 Eigenvalues --- 0.89918 0.90372 0.97804 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50660 -0.47923 -0.32036 -0.31800 0.26763 Y2 Z8 Y6 Z3 Z7 1 0.25448 0.20738 0.20686 0.12154 -0.11887 RFO step: Lambda0=2.304211683D-09 Lambda=-9.17361864D-06. Linear search not attempted -- option 19 set. TrRot= -0.001068 -0.002242 -0.001720 0.384325 -0.000211 -0.384334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91171 0.00002 0.00000 -0.00629 -0.00732 -1.91903 Y1 2.92650 0.00001 0.00000 -0.00080 -0.00302 2.92348 Z1 -0.07976 0.00000 0.00000 0.00346 0.00160 -0.07816 X2 4.16504 0.00001 0.00000 -0.00656 -0.00757 4.15747 Y2 0.05819 -0.00004 0.00000 -0.00822 -0.01048 0.04771 Z2 -0.27747 0.00003 0.00000 -0.00376 -0.00466 -0.28213 X3 0.27793 -0.00001 0.00000 0.00485 0.00392 0.28186 Y3 -2.25637 0.00000 0.00000 -0.00587 -0.00805 -2.26442 Z3 -0.83086 -0.00002 0.00000 -0.00249 -0.00433 -0.83519 X4 -3.91696 0.00000 0.00000 0.00470 0.00374 -3.91321 Y4 -1.05530 0.00001 0.00000 -0.00220 -0.00436 -1.05966 Z4 -0.60203 -0.00001 0.00000 -0.02080 -0.02337 -0.62540 X5 -3.72051 0.00000 0.00000 -0.01914 -0.02038 -3.74089 Y5 1.13784 0.00000 0.00000 -0.00020 -0.00248 1.13535 Z5 0.92403 -0.00001 0.00000 -0.01945 -0.02181 0.90222 X6 1.69749 0.00001 0.00000 0.00979 0.00853 1.70602 Y6 -1.00878 -0.00001 0.00000 -0.01023 -0.01256 -1.02134 Z6 0.96148 0.00003 0.00000 -0.00172 -0.00319 0.95830 X7 3.58541 -0.00003 0.00000 -0.00682 -0.00746 3.57795 Y7 1.53706 0.00005 0.00000 -0.01890 -0.02101 1.51605 Z7 -2.07333 -0.00008 0.00000 -0.01363 -0.01453 -2.08786 X8 0.31126 0.00001 0.00000 -0.01203 -0.01330 0.29797 Y8 2.77744 -0.00002 0.00000 -0.01844 -0.02077 2.75667 Z8 1.10831 0.00000 0.00000 0.01367 0.01222 1.12053 X9 -2.17033 0.00000 0.00000 0.00122 0.00010 -2.17023 Y9 -2.93541 0.00000 0.00000 0.00206 -0.00017 -2.93558 Z9 0.13268 0.00000 0.00000 -0.00378 -0.00615 0.12653 X10 -2.92003 0.00000 0.00000 0.00511 0.00428 -2.91575 Y10 -5.20760 0.00002 0.00000 -0.00741 -0.00951 -5.21711 Z10 -1.45436 -0.00001 0.00000 0.00753 0.00482 -1.44954 X11 -1.68669 0.00000 0.00000 0.00704 0.00610 -1.68059 Y11 -6.79701 0.00002 0.00000 -0.00331 -0.00546 -6.80247 Z11 -1.01108 -0.00001 0.00000 0.01694 0.01435 -0.99673 X12 -4.87307 -0.00001 0.00000 0.00542 0.00451 -4.86857 Y12 -5.71275 0.00000 0.00000 -0.00776 -0.00988 -5.72262 Z12 -1.04005 0.00000 0.00000 0.00841 0.00528 -1.03477 X13 -2.75188 0.00000 0.00000 0.00637 0.00593 -2.74595 Y13 -4.75418 0.00000 0.00000 -0.01792 -0.01987 -4.77404 Z13 -3.45793 0.00001 0.00000 0.00526 0.00262 -3.45531 X14 -2.15988 0.00000 0.00000 -0.00539 -0.00707 -2.16695 Y14 -3.42317 0.00002 0.00000 0.01824 0.01578 -3.40739 Z14 2.95308 -0.00002 0.00000 -0.00105 -0.00346 2.94962 X15 -4.02724 -0.00001 0.00000 -0.00909 -0.01087 -4.03812 Y15 -4.11265 0.00000 0.00000 0.02924 0.02676 -4.08589 Z15 3.48877 0.00000 0.00000 -0.00039 -0.00322 3.48554 X16 -0.74706 0.00000 0.00000 -0.01219 -0.01397 -0.76103 Y16 -4.85188 0.00000 0.00000 0.01485 0.01234 -4.83953 Z16 3.41330 0.00000 0.00000 0.00905 0.00680 3.42010 X17 -1.75276 0.00000 0.00000 0.00021 -0.00165 -1.75441 Y17 -1.69797 0.00000 0.00000 0.02215 0.01961 -1.67836 Z17 3.98934 -0.00001 0.00000 -0.00985 -0.01204 3.97730 X18 5.56093 0.00001 0.00000 0.00806 0.00720 5.56813 Y18 -2.37201 0.00006 0.00000 -0.00726 -0.00946 -2.38146 Z18 -1.19265 0.00006 0.00000 0.00687 0.00605 -1.18659 X19 7.35822 0.00004 0.00000 -0.00193 -0.00262 7.35560 Y19 -1.75892 0.00003 0.00000 0.00178 -0.00037 -1.75929 Z19 -1.98867 -0.00001 0.00000 -0.00861 -0.00903 -1.99770 X20 5.89737 0.00005 0.00000 0.02799 0.02681 5.92418 Y20 -3.66835 -0.00009 0.00000 0.00957 0.00724 -3.66111 Z20 0.37221 0.00011 0.00000 0.01675 0.01590 0.38812 X21 4.43893 -0.00006 0.00000 0.00639 0.00581 4.44474 Y21 -3.28028 -0.00011 0.00000 -0.02924 -0.03131 -3.31159 Z21 -2.65550 -0.00010 0.00000 0.02112 0.02001 -2.63549 X22 5.45435 -0.00003 0.00000 -0.00159 -0.00304 5.45130 Y22 1.19425 -0.00012 0.00000 0.00820 0.00575 1.20000 Z22 2.05465 -0.00014 0.00000 -0.01318 -0.01374 2.04091 X23 5.54856 0.00001 0.00000 0.01995 0.01817 5.56673 Y23 -0.17336 -0.00017 0.00000 0.01049 0.00791 -0.16545 Z23 3.59588 0.00017 0.00000 -0.00990 -0.01054 3.58534 X24 7.36844 0.00015 0.00000 -0.00859 -0.00993 7.35851 Y24 1.72854 0.00004 0.00000 0.02400 0.02158 1.75012 Z24 1.50379 -0.00011 0.00000 -0.02875 -0.02889 1.47490 X25 4.42662 -0.00015 0.00000 -0.01428 -0.01584 4.41078 Y25 2.86829 0.00025 0.00000 0.00151 -0.00098 2.86732 Z25 2.65086 0.00010 0.00000 -0.01001 -0.01064 2.64023 X26 -1.81199 0.00001 0.00000 0.00688 0.00642 -1.80557 Y26 2.92789 -0.00002 0.00000 0.01924 0.01725 2.94515 Z26 -2.96626 0.00002 0.00000 0.00403 0.00219 -2.96406 X27 -3.72489 -0.00005 0.00000 0.01061 0.01030 -3.71460 Y27 2.99587 0.00003 0.00000 0.03720 0.03529 3.03115 Z27 -3.73054 -0.00003 0.00000 -0.00498 -0.00719 -3.73773 X28 -0.74512 0.00004 0.00000 0.02099 0.02066 -0.72447 Y28 4.58979 0.00004 0.00000 0.01639 0.01443 4.60422 Z28 -3.54903 0.00000 0.00000 0.02049 0.01899 -3.53004 X29 -0.82571 -0.00001 0.00000 -0.00021 -0.00055 -0.82626 Y29 1.26896 -0.00002 0.00000 0.01768 0.01574 1.28470 Z29 -3.65464 0.00000 0.00000 -0.00196 -0.00374 -3.65838 X30 -2.97924 0.00005 0.00000 -0.00239 -0.00360 -2.98283 Y30 5.49316 -0.00002 0.00000 -0.00473 -0.00701 5.48615 Z30 0.92566 -0.00001 0.00000 0.01695 0.01508 0.94074 X31 -3.22986 -0.00001 0.00000 -0.01215 -0.01375 -3.24361 Y31 5.38390 -0.00001 0.00000 -0.01943 -0.02188 5.36202 Z31 2.96515 0.00008 0.00000 0.01466 0.01273 2.97788 X32 -1.67219 0.00005 0.00000 0.00544 0.00434 -1.66785 Y32 7.00742 0.00004 0.00000 -0.00620 -0.00847 6.99896 Z32 0.45123 0.00000 0.00000 0.03479 0.03329 0.48453 X33 -4.80029 -0.00005 0.00000 0.00312 0.00210 -4.79819 Y33 5.79746 0.00002 0.00000 0.00960 0.00740 5.80486 Z33 0.00844 -0.00003 0.00000 0.01080 0.00860 0.01704 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.035288 0.001800 NO RMS Displacement 0.013221 0.001200 NO Predicted change in Energy=-4.774864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015505 1.547041 -0.041363 2 6 0 2.200038 0.025247 -0.149299 3 8 0 0.149152 -1.198279 -0.441965 4 8 0 -2.070782 -0.560749 -0.330947 5 8 0 -1.979592 0.600804 0.477433 6 8 0 0.902785 -0.540471 0.507108 7 8 0 1.893367 0.802261 -1.104846 8 8 0 0.157676 1.458767 0.592958 9 6 0 -1.148434 -1.553442 0.066956 10 6 0 -1.542946 -2.760778 -0.767065 11 1 0 -0.889328 -3.599712 -0.527446 12 1 0 -2.576334 -3.028283 -0.547576 13 1 0 -1.453093 -2.526315 -1.828470 14 6 0 -1.146701 -1.803112 1.560872 15 1 0 -2.136879 -2.162160 1.844469 16 1 0 -0.402722 -2.560971 1.809840 17 1 0 -0.928396 -0.888148 2.104695 18 6 0 2.946526 -1.260217 -0.627918 19 1 0 3.892414 -0.930978 -1.057136 20 1 0 3.134940 -1.937373 0.205382 21 1 0 2.352053 -1.752416 -1.394642 22 6 0 2.884706 0.635011 1.080005 23 1 0 2.945787 -0.087551 1.897282 24 1 0 3.893955 0.926122 0.780483 25 1 0 2.334083 1.517320 1.397148 26 6 0 -0.955469 1.558504 -1.568515 27 1 0 -1.965680 1.604017 -1.977920 28 1 0 -0.383370 2.436450 -1.868016 29 1 0 -0.437238 0.679834 -1.935932 30 6 0 -1.578448 2.903145 0.497817 31 1 0 -1.716446 2.837459 1.575827 32 1 0 -0.882588 3.703689 0.256401 33 1 0 -2.539090 3.071798 0.009017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.559104 0.000000 3 O 3.008935 2.405993 0.000000 4 O 2.374921 4.314660 2.312331 0.000000 5 O 1.447058 4.265368 2.934883 1.418097 0.000000 6 O 2.887622 1.560055 1.378918 3.089473 3.100239 7 O 3.185472 1.269200 2.735664 4.262768 4.188556 8 O 1.336604 2.603299 2.851497 3.146121 2.305941 9 C 3.105222 3.708274 1.438358 1.412265 2.345227 10 C 4.400244 4.706751 2.326003 2.304113 3.611048 11 H 5.171196 4.777813 2.617752 3.266457 4.454525 12 H 4.860662 5.682992 3.284561 2.528089 3.817986 13 H 4.469616 4.761874 2.500652 2.547070 3.920875 14 C 3.715898 4.179502 2.460978 2.444662 2.765205 15 H 4.309526 5.250591 3.373838 2.702096 3.086664 16 H 4.547331 4.159460 2.689260 3.371392 3.776062 17 H 3.247045 3.962560 2.782583 2.710090 2.443352 18 C 4.891057 1.561646 2.804232 5.074527 5.380691 19 H 5.591069 2.145384 3.802881 6.018649 6.259530 20 H 5.424779 2.202662 3.143287 5.411311 5.716187 21 H 4.904919 2.175793 2.463216 4.702445 5.273088 22 C 4.159436 1.533548 3.627754 5.289375 4.901597 23 H 4.703411 2.181137 3.811425 5.509527 5.171959 24 H 5.016350 2.132000 4.475601 6.246931 5.890350 25 H 3.645536 2.153078 3.940906 5.167932 4.504849 26 C 1.528374 3.784478 3.176342 2.695687 2.480306 27 H 2.157854 4.815556 3.832040 2.722091 2.652431 28 H 2.127746 3.929616 3.940616 3.767378 3.379149 29 H 2.162367 3.252040 2.470444 2.604513 2.865210 30 C 1.564173 4.793539 4.548568 3.595526 2.337115 31 H 2.184445 5.120883 4.882532 3.912692 2.505662 32 H 2.181160 4.816442 5.057815 4.465671 3.298510 33 H 2.156092 5.636122 5.065924 3.678354 2.576483 6 7 8 9 10 6 O 0.000000 7 O 2.320038 0.000000 8 O 2.135301 2.515186 0.000000 9 C 2.329666 4.021817 3.325058 0.000000 10 C 3.540463 4.961612 4.748299 1.519503 0.000000 11 H 3.693362 5.239670 5.285805 2.146548 1.090158 12 H 4.405206 5.912854 5.376732 2.142826 1.089782 13 H 3.866349 4.775127 4.933434 2.152193 1.090700 14 C 2.627750 4.809993 3.643914 1.514636 2.548220 15 H 3.695668 5.807679 4.465689 2.122996 2.744305 16 H 2.735668 5.007869 4.237115 2.146822 2.824973 17 H 2.454870 4.595757 2.995482 2.154858 3.483019 18 C 2.446058 2.364407 4.081801 4.163836 4.735653 19 H 3.396652 2.646239 4.730958 5.202039 5.742426 20 H 2.650452 3.280823 4.533000 4.302774 4.848327 21 H 2.680642 2.611657 4.367785 3.798588 4.072059 22 C 2.374443 2.405057 2.890065 4.699130 5.877683 23 H 2.512286 3.303351 3.444695 4.718218 5.864607 24 H 3.342563 2.751755 3.778710 5.664190 6.748928 25 H 2.659941 2.639225 2.320969 4.829795 6.165817 26 C 3.488124 2.983749 2.433311 3.520825 4.432115 27 H 4.359161 4.036993 3.337538 3.849540 4.549320 28 H 4.019635 2.904571 2.702774 4.499853 5.437636 29 H 3.041915 2.477380 2.712185 3.082999 3.798243 30 C 4.244419 4.362997 2.260400 4.497969 5.803552 31 H 4.406012 4.935463 2.525699 4.677536 6.071203 32 H 4.611215 4.239954 2.497017 5.267257 6.578213 33 H 5.014288 5.102761 3.196155 4.830127 5.967709 11 12 13 14 15 11 H 0.000000 12 H 1.781272 0.000000 13 H 1.778391 1.776044 0.000000 14 C 2.766782 2.826738 3.479157 0.000000 15 H 3.041204 2.581699 3.753752 1.090778 0.000000 16 H 2.603588 3.240429 3.787054 1.090798 1.779761 17 H 3.779190 3.785554 4.292865 1.086536 1.775177 18 C 4.494119 5.799526 4.732967 4.673333 5.724265 19 H 5.501615 6.819315 5.631563 5.745195 6.803492 20 H 4.415330 5.863078 5.053063 4.493087 5.525325 21 H 3.830284 5.160849 3.907206 4.580274 5.550697 22 C 5.895770 6.774342 6.104892 4.735812 5.798697 23 H 5.737829 6.717072 6.259308 4.450256 5.490017 24 H 6.713690 7.698422 6.878726 5.784975 6.858608 25 H 6.346531 6.968260 6.410795 4.813307 5.807596 26 C 5.262641 4.970727 4.123221 4.596748 5.185318 27 H 5.508285 4.886408 4.164700 4.980191 5.368804 28 H 6.203899 6.034563 5.076899 5.505799 6.164783 29 H 4.527994 4.500377 3.364951 4.346952 5.025648 30 C 6.619154 6.104954 5.908161 4.844104 5.270923 31 H 6.822393 6.297235 6.358354 4.675439 5.024452 32 H 7.345348 6.988176 6.594324 5.665356 6.205110 33 H 6.893370 6.125534 5.991211 5.302051 5.561023 16 17 18 19 20 16 H 0.000000 17 H 1.778092 0.000000 18 C 4.341899 4.756115 0.000000 19 H 5.415222 5.765347 1.089648 0.000000 20 H 3.934236 4.606405 1.090151 1.783410 0.000000 21 H 4.302470 4.873773 1.087899 1.778028 1.790865 22 C 4.642644 4.231991 2.552001 2.834637 2.728506 23 H 4.163889 3.961473 2.784202 3.214974 2.513990 24 H 5.628572 5.319791 2.767903 2.612597 3.017689 25 H 4.928780 4.114690 3.491516 3.800798 3.741201 26 C 5.356200 4.413537 4.904638 5.473664 5.665625 27 H 5.842696 4.894343 5.844323 6.449133 6.582141 28 H 6.204935 5.208881 5.127514 5.502675 5.983963 29 H 4.953263 4.361934 4.113947 4.702434 4.918888 30 C 5.741106 4.168756 6.251100 6.859206 6.762556 31 H 5.560906 3.844590 6.587166 7.252098 6.943565 32 H 6.472203 4.950077 6.331232 6.782784 6.925657 33 H 6.287696 4.761027 7.018834 7.650042 7.571326 21 22 23 24 25 21 H 0.000000 22 C 3.479570 0.000000 23 H 3.736450 1.092598 0.000000 24 H 3.779311 1.092265 1.781515 0.000000 25 H 4.299487 1.087306 1.788834 1.778480 0.000000 26 C 4.683174 4.755463 5.471841 5.425366 4.429221 27 H 5.499880 5.815163 6.480826 6.511808 5.466860 28 H 5.025258 4.755663 5.624175 5.252727 4.346337 29 H 3.740185 4.487003 5.169842 5.118476 4.414864 30 C 6.380007 5.040150 5.601024 5.825436 4.247023 31 H 6.814934 5.125155 5.513206 5.980166 4.263975 32 H 6.554230 4.928246 5.632269 5.550217 4.053207 33 H 7.011889 6.041731 6.605370 6.825185 5.300106 26 27 28 29 30 26 C 0.000000 27 H 1.090968 0.000000 28 H 1.089856 1.791292 0.000000 29 H 1.084259 1.786620 1.758753 0.000000 30 C 2.542812 2.822580 2.691316 3.488353 0.000000 31 H 3.478750 3.769962 3.714560 4.315573 1.088790 32 H 2.817348 3.251754 2.523541 3.761430 1.087830 33 H 2.699356 2.535961 2.928148 3.731233 1.090965 31 32 33 31 H 0.000000 32 H 1.785094 0.000000 33 H 1.785092 1.790108 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122675 1.483119 -0.065106 2 6 0 2.203510 0.217636 -0.112705 3 8 0 0.258920 -1.167358 -0.411304 4 8 0 -2.005448 -0.704955 -0.335832 5 8 0 -2.016122 0.471246 0.456278 6 8 0 0.946314 -0.439237 0.536716 7 8 0 1.849132 0.954822 -1.083190 8 8 0 0.045549 1.496190 0.584195 9 6 0 -1.013234 -1.616417 0.087537 10 6 0 -1.300997 -2.862469 -0.733096 11 1 0 -0.586690 -3.643992 -0.473417 12 1 0 -2.312942 -3.207371 -0.521829 13 1 0 -1.216161 -2.636373 -1.796726 14 6 0 -1.011149 -1.844482 1.584902 15 1 0 -1.973663 -2.276348 1.862130 16 1 0 -0.213253 -2.537952 1.853789 17 1 0 -0.872352 -0.907743 2.117647 18 6 0 3.054689 -1.011623 -0.563434 19 1 0 3.977267 -0.614969 -0.986336 20 1 0 3.284921 -1.660265 0.281956 21 1 0 2.510603 -1.559622 -1.329720 22 6 0 2.822320 0.896320 1.115396 23 1 0 2.929394 0.192179 1.943943 24 1 0 3.809381 1.261746 0.823477 25 1 0 2.200109 1.736884 1.412948 26 6 0 -1.044061 1.478137 -1.591450 27 1 0 -2.049372 1.438374 -2.013327 28 1 0 -0.538825 2.394137 -1.897173 29 1 0 -0.453778 0.637956 -1.939702 30 6 0 -1.797213 2.798069 0.447284 31 1 0 -1.943502 2.736653 1.524452 32 1 0 -1.163280 3.647453 0.202235 33 1 0 -2.761755 2.883853 -0.055215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7423884 0.6075710 0.4262660 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9292512738 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9049880081 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740185989 A.U. after 18 cycles Convg = 0.8960D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023346 0.000039823 0.000071602 2 6 0.000074270 -0.000010693 -0.000010280 3 8 -0.000022939 0.000023328 0.000019169 4 8 -0.000002043 0.000044830 0.000102669 5 8 0.000176321 -0.000007319 -0.000132155 6 8 -0.000051130 -0.000039672 -0.000066156 7 8 0.000009208 -0.000047686 0.000098780 8 8 -0.000108895 -0.000021603 -0.000138156 9 6 -0.000025003 0.000007019 -0.000028712 10 6 0.000018424 0.000010387 0.000003927 11 1 -0.000028407 0.000024321 -0.000017879 12 1 -0.000007354 -0.000000415 -0.000000460 13 1 -0.000005006 0.000006432 0.000017844 14 6 0.000003215 0.000027410 -0.000037135 15 1 -0.000046768 -0.000009019 0.000012762 16 1 0.000000990 -0.000005209 -0.000013760 17 1 0.000001666 -0.000018166 -0.000009697 18 6 0.000000984 -0.000025900 -0.000091275 19 1 -0.000020361 -0.000027317 0.000018353 20 1 -0.000034138 0.000009016 0.000015818 21 1 0.000022691 0.000061927 0.000068452 22 6 0.000300822 0.000103110 0.000279285 23 1 -0.000026578 0.000338955 -0.000332725 24 1 -0.000493248 -0.000128964 0.000155492 25 1 0.000187741 -0.000289229 -0.000118495 26 6 -0.000033576 0.000093538 0.000011341 27 1 0.000110014 -0.000002362 0.000081804 28 1 -0.000052254 -0.000087667 0.000030273 29 1 0.000005954 -0.000050768 -0.000039542 30 6 0.000003413 -0.000089865 -0.000072723 31 1 -0.000019364 0.000002666 0.000161628 32 1 0.000081223 0.000070448 -0.000024746 33 1 -0.000043217 -0.000001357 -0.000015303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493248 RMS 0.000104398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17698 0.00056 0.00081 0.00132 0.00145 Eigenvalues --- 0.00186 0.00241 0.00262 0.00356 0.00372 Eigenvalues --- 0.00400 0.00477 0.00568 0.00695 0.00897 Eigenvalues --- 0.01151 0.01279 0.01386 0.01674 0.01934 Eigenvalues --- 0.02184 0.02852 0.03386 0.03972 0.04315 Eigenvalues --- 0.04750 0.05376 0.05402 0.05625 0.05708 Eigenvalues --- 0.05805 0.05994 0.06061 0.06477 0.06987 Eigenvalues --- 0.07430 0.08190 0.08924 0.09288 0.09440 Eigenvalues --- 0.10057 0.10416 0.10483 0.10568 0.10678 Eigenvalues --- 0.10939 0.11143 0.11778 0.12031 0.12525 Eigenvalues --- 0.12657 0.13595 0.14309 0.16607 0.18790 Eigenvalues --- 0.18817 0.19600 0.19987 0.21296 0.21808 Eigenvalues --- 0.22779 0.23641 0.28169 0.30234 0.33886 Eigenvalues --- 0.37995 0.42394 0.46222 0.47320 0.51861 Eigenvalues --- 0.55321 0.56109 0.60219 0.62128 0.63506 Eigenvalues --- 0.65826 0.69121 0.70605 0.76775 0.78785 Eigenvalues --- 0.80315 0.80996 0.83238 0.84211 0.85233 Eigenvalues --- 0.85928 0.86611 0.86930 0.88166 0.88863 Eigenvalues --- 0.89918 0.90372 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50656 -0.47921 -0.32034 -0.31803 0.26765 Y2 Z8 Y6 Z3 Z7 1 0.25433 0.20727 0.20688 0.12156 -0.11908 RFO step: Lambda0=3.545710267D-09 Lambda=-6.21260558D-06. Linear search not attempted -- option 19 set. TrRot= 0.000734 0.000736 0.000323 0.490261 0.000145 -0.490292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91903 0.00002 0.00000 0.00301 0.00383 -1.91520 Y1 2.92348 0.00004 0.00000 0.00137 0.00216 2.92565 Z1 -0.07816 0.00007 0.00000 -0.00143 -0.00106 -0.07922 X2 4.15747 0.00007 0.00000 0.00326 0.00396 4.16143 Y2 0.04771 -0.00001 0.00000 0.00219 0.00278 0.05049 Z2 -0.28213 -0.00001 0.00000 0.00052 0.00031 -0.28183 X3 0.28186 -0.00002 0.00000 -0.00162 -0.00106 0.28080 Y3 -2.26442 0.00002 0.00000 0.00188 0.00255 -2.26187 Z3 -0.83519 0.00002 0.00000 0.00048 0.00092 -0.83427 X4 -3.91321 0.00000 0.00000 -0.00093 -0.00030 -3.91352 Y4 -1.05966 0.00004 0.00000 0.00159 0.00241 -1.05725 Z4 -0.62540 0.00010 0.00000 0.00842 0.00932 -0.61608 X5 -3.74089 0.00018 0.00000 0.01123 0.01211 -3.72877 Y5 1.13535 -0.00001 0.00000 -0.00066 0.00026 1.13561 Z5 0.90222 -0.00013 0.00000 0.00875 0.00947 0.91169 X6 1.70602 -0.00005 0.00000 -0.00402 -0.00319 1.70282 Y6 -1.02134 -0.00004 0.00000 0.00360 0.00435 -1.01699 Z6 0.95830 -0.00007 0.00000 0.00031 0.00048 0.95878 X7 3.57795 0.00001 0.00000 0.00304 0.00355 3.58150 Y7 1.51605 -0.00005 0.00000 0.00209 0.00257 1.51862 Z7 -2.08786 0.00010 0.00000 0.00123 0.00099 -2.08687 X8 0.29797 -0.00011 0.00000 0.00668 0.00764 0.30560 Y8 2.75667 -0.00002 0.00000 0.00923 0.01004 2.76671 Z8 1.12053 -0.00014 0.00000 -0.00927 -0.00917 1.11136 X9 -2.17023 -0.00003 0.00000 -0.00032 0.00034 -2.16989 Y9 -2.93558 0.00001 0.00000 -0.00115 -0.00034 -2.93592 Z9 0.12653 -0.00003 0.00000 0.00041 0.00121 0.12774 X10 -2.91575 0.00002 0.00000 -0.00220 -0.00181 -2.91756 Y10 -5.21711 0.00001 0.00000 0.00349 0.00421 -5.21290 Z10 -1.44954 0.00000 0.00000 -0.00483 -0.00378 -1.45332 X11 -1.68059 -0.00003 0.00000 -0.00193 -0.00153 -1.68211 Y11 -6.80247 0.00002 0.00000 0.00222 0.00294 -6.79953 Z11 -0.99673 -0.00002 0.00000 -0.01059 -0.00958 -1.00631 X12 -4.86857 -0.00001 0.00000 -0.00171 -0.00129 -4.86985 Y12 -5.72262 0.00000 0.00000 0.00227 0.00308 -5.71954 Z12 -1.03477 0.00000 0.00000 -0.00393 -0.00259 -1.03736 X13 -2.74595 -0.00001 0.00000 -0.00444 -0.00430 -2.75024 Y13 -4.77404 0.00001 0.00000 0.00889 0.00947 -4.76457 Z13 -3.45531 0.00002 0.00000 -0.00372 -0.00272 -3.45802 X14 -2.16695 0.00000 0.00000 0.00159 0.00260 -2.16435 Y14 -3.40739 0.00003 0.00000 -0.00867 -0.00766 -3.41505 Z14 2.94962 -0.00004 0.00000 -0.00095 -0.00012 2.94950 X15 -4.03812 -0.00005 0.00000 0.00167 0.00272 -4.03539 Y15 -4.08589 -0.00001 0.00000 -0.00979 -0.00869 -4.09458 Z15 3.48554 0.00001 0.00000 -0.00121 -0.00009 3.48545 X16 -0.76103 0.00000 0.00000 0.00186 0.00289 -0.75815 Y16 -4.83953 -0.00001 0.00000 -0.01002 -0.00902 -4.84856 Z16 3.42010 -0.00001 0.00000 -0.00562 -0.00486 3.41524 X17 -1.75441 0.00000 0.00000 0.00248 0.00367 -1.75074 Y17 -1.67836 -0.00002 0.00000 -0.01132 -0.01026 -1.68862 Z17 3.97730 -0.00001 0.00000 0.00300 0.00367 3.98096 X18 5.56813 0.00000 0.00000 -0.00154 -0.00103 5.56710 Y18 -2.38146 -0.00003 0.00000 -0.00034 0.00014 -2.38132 Z18 -1.18659 -0.00009 0.00000 0.00325 0.00302 -1.18357 X19 7.35560 -0.00002 0.00000 0.00282 0.00325 7.35884 Y19 -1.75929 -0.00003 0.00000 -0.00620 -0.00582 -1.76512 Z19 -1.99770 0.00002 0.00000 0.00862 0.00812 -1.98958 X20 5.92418 -0.00003 0.00000 -0.01039 -0.00972 5.91446 Y20 -3.66111 0.00001 0.00000 -0.00227 -0.00169 -3.66280 Z20 0.38812 0.00002 0.00000 0.00365 0.00346 0.39158 X21 4.44474 0.00002 0.00000 -0.00052 -0.00023 4.44451 Y21 -3.31159 0.00006 0.00000 0.00426 0.00468 -3.30690 Z21 -2.63549 0.00007 0.00000 -0.00006 -0.00008 -2.63558 X22 5.45130 0.00030 0.00000 -0.00009 0.00094 5.45225 Y22 1.20000 0.00010 0.00000 0.00156 0.00227 1.20227 Z22 2.04091 0.00028 0.00000 0.00209 0.00164 2.04255 X23 5.56673 -0.00003 0.00000 -0.01428 -0.01309 5.55364 Y23 -0.16545 0.00034 0.00000 0.00628 0.00709 -0.15836 Z23 3.58534 -0.00033 0.00000 0.00516 0.00479 3.59013 X24 7.35851 -0.00049 0.00000 0.00407 0.00505 7.36356 Y24 1.75012 -0.00013 0.00000 -0.01112 -0.01050 1.73961 Z24 1.47490 0.00016 0.00000 0.00985 0.00911 1.48401 X25 4.41078 0.00019 0.00000 0.00755 0.00871 4.41949 Y25 2.86732 -0.00029 0.00000 0.00811 0.00890 2.87621 Z25 2.64023 -0.00012 0.00000 -0.00690 -0.00734 2.63288 X26 -1.80557 -0.00003 0.00000 -0.00543 -0.00499 -1.81056 Y26 2.94515 0.00009 0.00000 -0.00509 -0.00450 2.94064 Z26 -2.96406 0.00001 0.00000 -0.00140 -0.00104 -2.96511 X27 -3.71460 0.00011 0.00000 -0.00740 -0.00705 -3.72165 Y27 3.03115 0.00000 0.00000 -0.00989 -0.00930 3.02186 Z27 -3.73773 0.00008 0.00000 0.00429 0.00488 -3.73285 X28 -0.72447 -0.00005 0.00000 -0.01019 -0.00976 -0.73423 Y28 4.60422 -0.00009 0.00000 -0.00471 -0.00420 4.60003 Z28 -3.53004 0.00003 0.00000 -0.00789 -0.00779 -3.53783 X29 -0.82626 0.00001 0.00000 -0.00500 -0.00469 -0.83095 Y29 1.28470 -0.00005 0.00000 -0.00526 -0.00475 1.27995 Z29 -3.65838 -0.00004 0.00000 -0.00101 -0.00067 -3.65905 X30 -2.98283 0.00000 0.00000 0.00026 0.00128 -2.98155 Y30 5.48615 -0.00009 0.00000 0.00100 0.00189 5.48804 Z30 0.94074 -0.00007 0.00000 -0.00287 -0.00254 0.93820 X31 -3.24361 -0.00002 0.00000 0.00353 0.00481 -3.23881 Y31 5.36202 0.00000 0.00000 0.00281 0.00384 5.36587 Z31 2.97788 0.00016 0.00000 -0.00159 -0.00122 2.97666 X32 -1.66785 0.00008 0.00000 -0.00311 -0.00210 -1.66995 Y32 6.99896 0.00007 0.00000 0.00342 0.00424 7.00319 Z32 0.48453 -0.00002 0.00000 -0.00691 -0.00685 0.47767 X33 -4.79819 -0.00004 0.00000 -0.00213 -0.00122 -4.79940 Y33 5.80486 0.00000 0.00000 -0.00402 -0.00313 5.80173 Z33 0.01704 -0.00002 0.00000 -0.00042 0.00012 0.01716 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.013088 0.001800 NO RMS Displacement 0.005348 0.001200 NO Predicted change in Energy=-3.104861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013479 1.548185 -0.041923 2 6 0 2.202132 0.026719 -0.149137 3 8 0 0.148591 -1.196929 -0.441476 4 8 0 -2.070943 -0.559475 -0.326016 5 8 0 -1.973182 0.600939 0.482445 6 8 0 0.901096 -0.538170 0.507363 7 8 0 1.895247 0.803620 -1.104323 8 8 0 0.161718 1.464078 0.588104 9 6 0 -1.148255 -1.553620 0.067596 10 6 0 -1.543904 -2.758548 -0.769065 11 1 0 -0.890136 -3.598155 -0.532517 12 1 0 -2.577016 -3.026651 -0.548945 13 1 0 -1.455367 -2.521301 -1.829907 14 6 0 -1.145326 -1.807167 1.560810 15 1 0 -2.135437 -2.166759 1.844423 16 1 0 -0.401196 -2.565746 1.807266 17 1 0 -0.926452 -0.893578 2.106636 18 6 0 2.945983 -1.260140 -0.626319 19 1 0 3.894132 -0.934059 -1.052838 20 1 0 3.129796 -1.938269 0.207214 21 1 0 2.351933 -1.749939 -1.394686 22 6 0 2.885205 0.636211 1.080871 23 1 0 2.938861 -0.083801 1.899816 24 1 0 3.896627 0.920564 0.785302 25 1 0 2.338694 1.522027 1.393261 26 6 0 -0.958107 1.556120 -1.569067 27 1 0 -1.969413 1.599097 -1.975337 28 1 0 -0.388537 2.434230 -1.872137 29 1 0 -0.439721 0.677320 -1.936286 30 6 0 -1.577768 2.904146 0.496473 31 1 0 -1.713903 2.839494 1.575181 32 1 0 -0.883697 3.705931 0.252774 33 1 0 -2.539734 3.070141 0.009083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.559004 0.000000 3 O 3.007607 2.408279 0.000000 4 O 2.375114 4.316721 2.312144 0.000000 5 O 1.446812 4.261674 2.930508 1.417649 0.000000 6 O 2.884474 1.562942 1.378594 3.086744 3.091870 7 O 3.184927 1.268911 2.737220 4.265495 4.186126 8 O 1.336075 2.602463 2.853273 3.148834 2.305204 9 C 3.106663 3.710733 1.438121 1.412306 2.344084 10 C 4.399777 4.709014 2.326050 2.304341 3.610639 11 H 5.171142 4.780043 2.617848 3.266577 4.453710 12 H 4.861156 5.685347 3.284564 2.528392 3.819397 13 H 4.466864 4.763895 2.500877 2.547427 3.919629 14 C 3.720823 4.182407 2.460845 2.444099 2.765356 15 H 4.314846 5.253582 3.373824 2.701542 3.088926 16 H 4.551793 4.162415 2.689380 3.371064 3.775471 17 H 3.253627 3.965286 2.782195 2.709111 2.442789 18 C 4.889331 1.561098 2.804206 5.074511 5.375050 19 H 5.591792 2.145376 3.804201 6.020856 6.256092 20 H 5.420716 2.201983 3.139740 5.406764 5.706462 21 H 4.902406 2.174936 2.463564 4.703306 5.268478 22 C 4.158377 1.533294 3.628636 5.288894 4.895230 23 H 4.696246 2.180182 3.808715 5.502611 5.158098 24 H 5.018700 2.131537 4.476219 6.247995 5.886301 25 H 3.646574 2.152577 3.944051 5.170441 4.502251 26 C 1.528169 3.787133 3.174196 2.694313 2.480212 27 H 2.157427 4.817589 3.828372 2.718455 2.652739 28 H 2.127278 3.934006 3.939621 3.766065 3.378773 29 H 2.162455 3.255236 2.468477 2.604518 2.864890 30 C 1.564264 4.794167 4.547403 3.593936 2.336944 31 H 2.184742 5.120576 4.881444 3.910884 2.504480 32 H 2.181640 4.818762 5.058224 4.465225 3.298590 33 H 2.156016 5.636731 5.063396 3.675074 2.577210 6 7 8 9 10 6 O 0.000000 7 O 2.320834 0.000000 8 O 2.135930 2.511103 0.000000 9 C 2.329028 4.024038 3.330684 0.000000 10 C 3.540815 4.962782 4.752013 1.519339 0.000000 11 H 3.695047 5.240319 5.290405 2.146365 1.090095 12 H 4.405177 5.914436 5.381467 2.142732 1.089794 13 H 3.866336 4.775792 4.934064 2.152033 1.090647 14 C 2.628297 4.812923 3.654527 1.514590 2.548001 15 H 3.696020 5.810737 4.476408 2.123106 2.744165 16 H 2.738023 5.010352 4.247671 2.146846 2.824966 17 H 2.454367 4.599209 3.008088 2.154654 3.482673 18 C 2.447048 2.364666 4.080236 4.162984 4.735472 19 H 3.398415 2.649099 4.730187 5.202394 5.742955 20 H 2.649051 3.280579 4.531063 4.297577 4.844528 21 H 2.681623 2.610275 4.365593 3.798437 4.072621 22 C 2.375873 2.404811 2.888869 4.700095 5.879087 23 H 2.509555 3.301742 3.439338 4.714013 5.862797 24 H 3.343406 2.754974 3.779397 5.664585 6.749171 25 H 2.663816 2.636415 2.321823 4.834853 6.170377 26 C 3.486294 2.987285 2.432256 3.519276 4.427135 27 H 4.355632 4.040673 3.336342 3.845452 4.541500 28 H 4.019992 2.909311 2.701251 4.499187 5.432917 29 H 3.040826 2.481972 2.711689 3.081340 3.792996 30 C 4.241983 4.363094 2.260089 4.498899 5.802485 31 H 4.403075 4.934621 2.526666 4.678912 6.071446 32 H 4.611149 4.241184 2.496245 5.269455 6.577957 33 H 5.010739 5.103513 3.195707 4.828955 5.964127 11 12 13 14 15 11 H 0.000000 12 H 1.781137 0.000000 13 H 1.778292 1.776046 0.000000 14 C 2.766727 2.826295 3.478948 0.000000 15 H 3.041301 2.581205 3.753518 1.090900 0.000000 16 H 2.603750 3.240117 3.787120 1.090830 1.779934 17 H 3.779045 3.785032 4.292505 1.086497 1.775215 18 C 4.493431 5.799144 4.734030 4.671357 5.722530 19 H 5.500669 6.819722 5.633854 5.743658 6.802159 20 H 4.411607 5.858673 5.051090 4.486209 5.518636 21 H 3.830176 5.161376 3.908957 4.579198 5.549960 22 C 5.897973 6.775597 6.105987 4.737681 5.800560 23 H 5.738305 6.714290 6.257914 4.445841 5.485461 24 H 6.713313 7.698621 6.879651 5.784740 6.858505 25 H 6.352183 6.973295 6.413440 4.821825 5.816230 26 C 5.257909 4.966216 4.115904 4.598139 5.186314 27 H 5.500727 4.878659 4.154886 4.978563 5.366544 28 H 6.199665 6.030049 5.069240 5.508839 6.167136 29 H 4.522514 4.495792 3.357683 4.347440 5.025734 30 C 6.619031 6.104567 5.904448 4.849360 5.276555 31 H 6.823804 6.298296 6.356067 4.681340 5.031177 32 H 7.346182 6.988400 6.591114 5.672183 6.211979 33 H 6.890622 6.122390 5.985145 5.304750 5.563906 16 17 18 19 20 16 H 0.000000 17 H 1.778106 0.000000 18 C 4.339418 4.753858 0.000000 19 H 5.412249 5.763848 1.089602 0.000000 20 H 3.927059 4.599167 1.090148 1.783361 0.000000 21 H 4.300902 4.872414 1.087744 1.777892 1.790705 22 C 4.645493 4.233342 2.552321 2.834854 2.729661 23 H 4.162282 3.954638 2.786607 3.217708 2.518017 24 H 5.627614 5.319693 2.766201 2.611205 3.015815 25 H 4.938449 4.123740 3.491126 3.799362 3.742486 26 C 5.357196 4.417331 4.905305 5.478295 5.663646 27 H 5.840659 4.895273 5.844332 6.453607 6.578634 28 H 6.207892 5.214814 5.130250 5.509799 5.985074 29 H 4.953094 4.364612 4.114943 4.707367 4.917047 30 C 5.746496 4.176068 6.250301 6.861041 6.759720 31 H 5.567196 3.852058 6.585449 7.252327 6.939724 32 H 6.479443 4.959245 6.332544 6.786883 6.925835 33 H 6.290471 4.765866 7.017704 7.652185 7.567496 21 22 23 24 25 21 H 0.000000 22 C 3.479436 0.000000 23 H 3.738214 1.091773 0.000000 24 H 3.777567 1.091417 1.779945 0.000000 25 H 4.298673 1.086707 1.787591 1.777225 0.000000 26 C 4.681538 4.758093 5.468899 5.432811 4.432319 27 H 5.497929 5.816775 6.476118 6.518586 5.469294 28 H 5.024480 4.761356 5.624916 5.264580 4.351176 29 H 3.738749 4.489995 5.168152 5.125438 4.418031 30 C 6.378051 5.040157 5.594384 5.829839 4.248901 31 H 6.812784 5.123533 5.504476 5.981994 4.265250 32 H 6.553620 4.930877 5.629100 5.558179 4.056347 33 H 7.009432 6.041747 6.598275 6.830077 5.302044 26 27 28 29 30 26 C 0.000000 27 H 1.090707 0.000000 28 H 1.089650 1.790884 0.000000 29 H 1.084372 1.786381 1.758825 0.000000 30 C 2.543150 2.822478 2.691729 3.488871 0.000000 31 H 3.479163 3.769621 3.715486 4.316125 1.089185 32 H 2.818923 3.252999 2.525401 3.763187 1.088110 33 H 2.698956 2.535184 2.927630 3.730966 1.091092 31 32 33 31 H 0.000000 32 H 1.785698 0.000000 33 H 1.785458 1.790551 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117901 1.486301 -0.065123 2 6 0 2.205325 0.213373 -0.113397 3 8 0 0.254763 -1.167264 -0.411653 4 8 0 -2.008143 -0.699558 -0.330931 5 8 0 -2.009197 0.475743 0.461782 6 8 0 0.942937 -0.440244 0.536177 7 8 0 1.852197 0.951618 -1.083155 8 8 0 0.052279 1.500644 0.579524 9 6 0 -1.017449 -1.614981 0.087564 10 6 0 -1.309651 -2.857778 -0.736126 11 1 0 -0.596869 -3.641771 -0.479992 12 1 0 -2.322030 -3.200946 -0.524058 13 1 0 -1.226113 -2.628813 -1.799192 14 6 0 -1.013984 -1.847378 1.584214 15 1 0 -1.977323 -2.277621 1.861579 16 1 0 -0.217405 -2.543556 1.850126 17 1 0 -0.872192 -0.912462 2.119287 18 6 0 3.050948 -1.019291 -0.563384 19 1 0 3.976797 -0.627589 -0.983630 20 1 0 3.275378 -1.670096 0.281901 21 1 0 2.505622 -1.563328 -1.331388 22 6 0 2.824493 0.889772 1.115466 23 1 0 2.922527 0.187079 1.945273 24 1 0 3.814959 1.246467 0.827477 25 1 0 2.208232 1.735433 1.408743 26 6 0 -1.044108 1.477816 -1.591485 27 1 0 -2.050565 1.437997 -2.009935 28 1 0 -0.539297 2.392660 -1.900618 29 1 0 -0.455733 0.636263 -1.940005 30 6 0 -1.790528 2.802388 0.447136 31 1 0 -1.934888 2.742108 1.525028 32 1 0 -1.156520 3.651441 0.199896 33 1 0 -2.756140 2.887888 -0.053628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421204 0.6077727 0.4262578 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9625512266 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9382960087 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740191262 A.U. after 16 cycles Convg = 0.4328D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023263 -0.000005118 -0.000067141 2 6 -0.000043994 -0.000043185 -0.000012106 3 8 0.000011760 -0.000001628 -0.000009044 4 8 0.000002048 -0.000035323 -0.000079294 5 8 -0.000125584 0.000045388 0.000124228 6 8 0.000046330 0.000039252 0.000001745 7 8 0.000011218 0.000013847 -0.000011125 8 8 0.000162001 0.000001005 0.000096901 9 6 0.000003320 0.000000949 0.000011976 10 6 -0.000026134 0.000003524 -0.000015748 11 1 -0.000000574 -0.000007244 -0.000002644 12 1 -0.000008021 0.000009801 -0.000006167 13 1 -0.000004955 0.000010814 -0.000017511 14 6 -0.000011768 -0.000025960 0.000015173 15 1 0.000030019 0.000000850 -0.000014239 16 1 -0.000011960 0.000007555 -0.000004036 17 1 -0.000004651 -0.000002072 0.000013522 18 6 -0.000028292 -0.000004312 0.000035393 19 1 0.000012313 0.000010946 -0.000007773 20 1 0.000010870 -0.000011018 -0.000001793 21 1 -0.000005098 -0.000021652 -0.000010839 22 6 -0.000060211 -0.000042561 0.000007550 23 1 0.000012453 -0.000033653 0.000069994 24 1 0.000036643 0.000014942 -0.000040090 25 1 -0.000020699 0.000019742 -0.000001941 26 6 0.000017558 -0.000002563 -0.000021288 27 1 -0.000036779 0.000000588 -0.000019773 28 1 0.000023593 0.000021484 -0.000017386 29 1 -0.000016190 0.000006154 -0.000008781 30 6 0.000029839 0.000072362 0.000059185 31 1 0.000029550 0.000012986 -0.000103916 32 1 -0.000049235 -0.000059988 0.000014200 33 1 0.000037891 0.000004089 0.000022769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162001 RMS 0.000038534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17698 0.00069 0.00083 0.00132 0.00146 Eigenvalues --- 0.00186 0.00237 0.00276 0.00351 0.00371 Eigenvalues --- 0.00400 0.00480 0.00594 0.00696 0.00898 Eigenvalues --- 0.01154 0.01278 0.01389 0.01675 0.01935 Eigenvalues --- 0.02186 0.02853 0.03390 0.03972 0.04315 Eigenvalues --- 0.04751 0.05377 0.05402 0.05626 0.05709 Eigenvalues --- 0.05805 0.05994 0.06062 0.06477 0.06988 Eigenvalues --- 0.07432 0.08192 0.08924 0.09289 0.09441 Eigenvalues --- 0.10057 0.10416 0.10484 0.10568 0.10678 Eigenvalues --- 0.10939 0.11143 0.11778 0.12031 0.12525 Eigenvalues --- 0.12657 0.13597 0.14310 0.16605 0.18792 Eigenvalues --- 0.18818 0.19601 0.19986 0.21300 0.21814 Eigenvalues --- 0.22783 0.23649 0.28181 0.30236 0.33889 Eigenvalues --- 0.37998 0.42399 0.46225 0.47320 0.51861 Eigenvalues --- 0.55330 0.56116 0.60221 0.62133 0.63509 Eigenvalues --- 0.65826 0.69120 0.70605 0.76780 0.78782 Eigenvalues --- 0.80315 0.80998 0.83239 0.84211 0.85234 Eigenvalues --- 0.85928 0.86611 0.86930 0.88166 0.88864 Eigenvalues --- 0.89919 0.90373 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50642 -0.47911 -0.32056 -0.31797 0.26767 Y2 Z8 Y6 Z3 Z7 1 0.25427 0.20751 0.20689 0.12142 -0.11907 RFO step: Lambda0=4.922533450D-09 Lambda=-1.40187563D-06. Linear search not attempted -- option 19 set. TrRot= -0.000128 0.000147 0.000210 -0.000003 0.000013 -0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91520 -0.00002 0.00000 -0.00048 -0.00059 -1.91579 Y1 2.92565 -0.00001 0.00000 -0.00032 -0.00016 2.92549 Z1 -0.07922 -0.00007 0.00000 0.00044 0.00067 -0.07855 X2 4.16143 -0.00004 0.00000 -0.00114 -0.00127 4.16015 Y2 0.05049 -0.00004 0.00000 -0.00041 -0.00029 0.05020 Z2 -0.28183 -0.00001 0.00000 0.00087 0.00102 -0.28080 X3 0.28080 0.00001 0.00000 -0.00053 -0.00068 0.28011 Y3 -2.26187 0.00000 0.00000 0.00263 0.00278 -2.25909 Z3 -0.83427 -0.00001 0.00000 -0.00089 -0.00068 -0.83495 X4 -3.91352 0.00000 0.00000 -0.00151 -0.00165 -3.91517 Y4 -1.05725 -0.00004 0.00000 0.00002 0.00019 -1.05707 Z4 -0.61608 -0.00008 0.00000 0.00249 0.00276 -0.61333 X5 -3.72877 -0.00013 0.00000 -0.00155 -0.00166 -3.73043 Y5 1.13561 0.00005 0.00000 0.00080 0.00097 1.13658 Z5 0.91169 0.00012 0.00000 0.00247 0.00273 0.91442 X6 1.70282 0.00005 0.00000 0.00016 0.00004 1.70286 Y6 -1.01699 0.00004 0.00000 0.00159 0.00172 -1.01527 Z6 0.95878 0.00000 0.00000 -0.00035 -0.00017 0.95861 X7 3.58150 0.00001 0.00000 0.00108 0.00094 3.58244 Y7 1.51862 0.00001 0.00000 -0.00037 -0.00024 1.51838 Z7 -2.08687 -0.00001 0.00000 -0.00015 0.00001 -2.08686 X8 0.30560 0.00016 0.00000 0.00011 0.00002 0.30562 Y8 2.76671 0.00000 0.00000 -0.00029 -0.00015 2.76656 Z8 1.11136 0.00010 0.00000 0.00067 0.00088 1.11224 X9 -2.16989 0.00000 0.00000 0.00029 0.00014 -2.16974 Y9 -2.93592 0.00000 0.00000 0.00068 0.00084 -2.93508 Z9 0.12774 0.00001 0.00000 -0.00001 0.00023 0.12797 X10 -2.91756 -0.00003 0.00000 0.00030 0.00012 -2.91744 Y10 -5.21290 0.00000 0.00000 0.00210 0.00227 -5.21064 Z10 -1.45332 -0.00002 0.00000 -0.00226 -0.00201 -1.45533 X11 -1.68211 0.00000 0.00000 0.00001 -0.00018 -1.68229 Y11 -6.79953 -0.00001 0.00000 0.00142 0.00157 -6.79795 Z11 -1.00631 0.00000 0.00000 -0.00372 -0.00349 -1.00980 X12 -4.86985 -0.00001 0.00000 0.00013 -0.00005 -4.86990 Y12 -5.71954 0.00001 0.00000 0.00218 0.00236 -5.71718 Z12 -1.03736 -0.00001 0.00000 -0.00293 -0.00266 -1.04001 X13 -2.75024 0.00000 0.00000 0.00051 0.00031 -2.74994 Y13 -4.76457 0.00001 0.00000 0.00414 0.00431 -4.76026 Z13 -3.45802 -0.00002 0.00000 -0.00183 -0.00158 -3.45961 X14 -2.16435 -0.00001 0.00000 0.00262 0.00251 -2.16185 Y14 -3.41505 -0.00003 0.00000 -0.00249 -0.00233 -3.41738 Z14 2.94950 0.00002 0.00000 -0.00058 -0.00034 2.94916 X15 -4.03539 0.00003 0.00000 0.00447 0.00436 -4.03103 Y15 -4.09458 0.00000 0.00000 -0.00701 -0.00683 -4.10141 Z15 3.48545 -0.00001 0.00000 -0.00066 -0.00039 3.48506 X16 -0.75815 -0.00001 0.00000 0.00559 0.00548 -0.75267 Y16 -4.84856 0.00001 0.00000 -0.00016 -0.00001 -4.84857 Z16 3.41524 0.00000 0.00000 -0.00293 -0.00271 3.41253 X17 -1.75074 0.00000 0.00000 -0.00028 -0.00037 -1.75111 Y17 -1.68862 0.00000 0.00000 -0.00300 -0.00284 -1.69146 Z17 3.98096 0.00001 0.00000 0.00140 0.00164 3.98260 X18 5.56710 -0.00003 0.00000 -0.00069 -0.00085 5.56625 Y18 -2.38132 0.00000 0.00000 -0.00081 -0.00070 -2.38202 Z18 -1.18357 0.00004 0.00000 0.00196 0.00210 -1.18147 X19 7.35884 0.00001 0.00000 -0.00148 -0.00165 7.35720 Y19 -1.76512 0.00001 0.00000 -0.00021 -0.00011 -1.76523 Z19 -1.98958 -0.00001 0.00000 0.00045 0.00056 -1.98901 X20 5.91446 0.00001 0.00000 0.00113 0.00099 5.91544 Y20 -3.66280 -0.00001 0.00000 0.00047 0.00058 -3.66222 Z20 0.39158 0.00000 0.00000 0.00265 0.00278 0.39435 X21 4.44451 -0.00001 0.00000 -0.00090 -0.00109 4.44342 Y21 -3.30690 -0.00002 0.00000 -0.00268 -0.00256 -3.30946 Z21 -2.63558 -0.00001 0.00000 0.00316 0.00331 -2.63227 X22 5.45225 -0.00006 0.00000 -0.00070 -0.00079 5.45145 Y22 1.20227 -0.00004 0.00000 -0.00011 0.00000 1.20226 Z22 2.04255 0.00001 0.00000 0.00083 0.00097 2.04352 X23 5.55364 0.00001 0.00000 -0.00315 -0.00323 5.55041 Y23 -0.15836 -0.00003 0.00000 0.00118 0.00129 -0.15707 Z23 3.59013 0.00007 0.00000 0.00267 0.00281 3.59294 X24 7.36356 0.00004 0.00000 0.00061 0.00051 7.36407 Y24 1.73961 0.00001 0.00000 -0.00305 -0.00295 1.73666 Z24 1.48401 -0.00004 0.00000 0.00103 0.00114 1.48515 X25 4.41949 -0.00002 0.00000 0.00123 0.00115 4.42065 Y25 2.87621 0.00002 0.00000 0.00204 0.00216 2.87837 Z25 2.63288 0.00000 0.00000 -0.00140 -0.00125 2.63163 X26 -1.81056 0.00002 0.00000 -0.00190 -0.00204 -1.81260 Y26 2.94064 0.00000 0.00000 -0.00212 -0.00196 2.93868 Z26 -2.96511 -0.00002 0.00000 0.00003 0.00027 -2.96484 X27 -3.72165 -0.00004 0.00000 -0.00252 -0.00267 -3.72433 Y27 3.02186 0.00000 0.00000 -0.00117 -0.00100 3.02086 Z27 -3.73285 -0.00002 0.00000 0.00115 0.00141 -3.73143 X28 -0.73423 0.00002 0.00000 -0.00097 -0.00112 -0.73534 Y28 4.60003 0.00002 0.00000 -0.00320 -0.00304 4.59698 Z28 -3.53783 -0.00002 0.00000 -0.00178 -0.00156 -3.53939 X29 -0.83095 -0.00002 0.00000 -0.00400 -0.00417 -0.83512 Y29 1.27995 0.00001 0.00000 -0.00323 -0.00308 1.27687 Z29 -3.65905 -0.00001 0.00000 -0.00005 0.00017 -3.65888 X30 -2.98155 0.00003 0.00000 0.00157 0.00149 -2.98006 Y30 5.48804 0.00007 0.00000 0.00128 0.00145 5.48949 Z30 0.93820 0.00006 0.00000 -0.00188 -0.00163 0.93657 X31 -3.23881 0.00003 0.00000 0.00622 0.00617 -3.23264 Y31 5.36587 0.00001 0.00000 0.00549 0.00566 5.37153 Z31 2.97666 -0.00010 0.00000 -0.00157 -0.00131 2.97535 X32 -1.66995 -0.00005 0.00000 0.00032 0.00024 -1.66970 Y32 7.00319 -0.00006 0.00000 0.00008 0.00023 7.00343 Z32 0.47767 0.00001 0.00000 -0.00772 -0.00748 0.47019 X33 -4.79940 0.00004 0.00000 -0.00031 -0.00040 -4.79980 Y33 5.80173 0.00000 0.00000 -0.00030 -0.00012 5.80161 Z33 0.01716 0.00002 0.00000 0.00155 0.00182 0.01899 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007485 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-7.031686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013792 1.548102 -0.041568 2 6 0 2.201459 0.026566 -0.148595 3 8 0 0.148230 -1.195458 -0.441837 4 8 0 -2.071817 -0.559375 -0.324558 5 8 0 -1.974060 0.601455 0.483891 6 8 0 0.901117 -0.537258 0.507276 7 8 0 1.895743 0.803492 -1.104319 8 8 0 0.161726 1.464000 0.588570 9 6 0 -1.148179 -1.553175 0.067716 10 6 0 -1.543842 -2.757349 -0.770127 11 1 0 -0.890229 -3.597322 -0.534362 12 1 0 -2.577041 -3.025403 -0.550350 13 1 0 -1.455205 -2.519021 -1.830745 14 6 0 -1.144000 -1.808401 1.560629 15 1 0 -2.133129 -2.170374 1.844215 16 1 0 -0.398297 -2.565751 1.805831 17 1 0 -0.926649 -0.895082 2.107501 18 6 0 2.945532 -1.260513 -0.625208 19 1 0 3.893260 -0.934120 -1.052540 20 1 0 3.130318 -1.937962 0.208683 21 1 0 2.351358 -1.751292 -1.392935 22 6 0 2.884785 0.636210 1.081382 23 1 0 2.937153 -0.083119 1.901302 24 1 0 3.896897 0.919000 0.785905 25 1 0 2.339305 1.523169 1.392599 26 6 0 -0.959189 1.555084 -1.568926 27 1 0 -1.970828 1.598568 -1.974590 28 1 0 -0.389128 2.432618 -1.872963 29 1 0 -0.441927 0.675692 -1.936196 30 6 0 -1.576978 2.904911 0.495613 31 1 0 -1.710637 2.842490 1.574486 32 1 0 -0.883569 3.706055 0.248813 33 1 0 -2.539944 3.070079 0.010048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.558703 0.000000 3 O 3.006265 2.407298 0.000000 4 O 2.375070 4.316848 2.312351 0.000000 5 O 1.447192 4.262100 2.930867 1.417982 0.000000 6 O 2.883891 1.561715 1.378724 3.087195 3.092548 7 O 3.185793 1.269049 2.736510 4.266962 4.187912 8 O 1.336408 2.601950 2.852129 3.149057 2.305759 9 C 3.106111 3.709777 1.438152 1.412313 2.344720 10 C 4.398712 4.707841 2.326024 2.303993 3.610985 11 H 5.170445 4.779112 2.618379 3.266388 4.454352 12 H 4.859995 5.684187 3.284445 2.527356 3.819337 13 H 4.465142 4.762440 2.500378 2.547356 3.919709 14 C 3.721572 4.180986 2.460777 2.444349 2.766906 15 H 4.316962 5.252285 3.373588 2.702343 3.091734 16 H 4.551428 4.159160 2.688569 3.371168 3.776472 17 H 3.255033 3.965408 2.782932 2.709063 2.443932 18 C 4.889294 1.561210 2.804061 5.075015 5.375817 19 H 5.591301 2.145280 3.803486 6.021008 6.256521 20 H 5.421154 2.202225 3.141231 5.408055 5.707806 21 H 4.902696 2.175231 2.463192 4.703889 5.269453 22 C 4.158301 1.533442 3.628214 5.289045 4.895567 23 H 4.695273 2.180677 3.808633 5.501913 5.157296 24 H 5.019496 2.131722 4.475576 6.248541 5.887290 25 H 3.647014 2.152696 3.944222 5.171422 4.503379 26 C 1.528350 3.787269 3.172096 2.693943 2.480611 27 H 2.157555 4.818032 3.827051 2.718367 2.652994 28 H 2.127577 3.933659 3.936981 3.765770 3.379339 29 H 2.162810 3.256436 2.466292 2.603710 2.865269 30 C 1.564184 4.793377 4.546227 3.594276 2.337461 31 H 2.184642 5.118880 4.881185 3.912736 2.506197 32 H 2.181293 4.818088 5.056326 4.464815 3.298935 33 H 2.155973 5.636404 5.062142 3.674784 2.576598 6 7 8 9 10 6 O 0.000000 7 O 2.320373 0.000000 8 O 2.135027 2.511764 0.000000 9 C 2.329144 4.024054 3.330238 0.000000 10 C 3.540958 4.962058 4.751296 1.519397 0.000000 11 H 3.695662 5.239623 5.290044 2.146525 1.090114 12 H 4.405340 5.913807 5.380773 2.142687 1.089796 13 H 3.866003 4.774478 4.932748 2.152041 1.090673 14 C 2.628280 4.812896 3.654918 1.514578 2.548098 15 H 3.696096 5.811157 4.477910 2.122972 2.743462 16 H 2.736695 5.008332 4.246674 2.146782 2.825694 17 H 2.455501 4.600744 3.009482 2.154735 3.482774 18 C 2.446477 2.364682 4.079927 4.162242 4.734554 19 H 3.397565 2.648028 4.729542 5.201376 5.741603 20 H 2.649616 3.280811 4.531026 4.298077 4.845331 21 H 2.681022 2.611093 4.365656 3.797303 4.070949 22 C 2.375199 2.404886 2.888452 4.699545 5.878527 23 H 2.508983 3.302177 3.437999 4.713070 5.862367 24 H 3.342607 2.755160 3.779877 5.663941 6.748216 25 H 2.664121 2.636149 2.322028 4.835467 6.170822 26 C 3.485577 2.988543 2.433010 3.517896 4.424588 27 H 4.355396 4.042263 3.337017 3.844640 4.539500 28 H 4.018760 2.909553 2.702000 4.497660 5.430044 29 H 3.040653 2.484564 2.712982 3.079335 3.789420 30 C 4.241417 4.362974 2.260079 4.499055 5.802102 31 H 4.402600 4.933506 2.525472 4.680661 6.073156 32 H 4.610598 4.240332 2.496975 5.268996 6.576457 33 H 5.010091 5.104366 3.195809 4.828542 5.963205 11 12 13 14 15 11 H 0.000000 12 H 1.781203 0.000000 13 H 1.778353 1.776049 0.000000 14 C 2.766518 2.826824 3.478972 0.000000 15 H 3.039508 2.581100 3.753194 1.090790 0.000000 16 H 2.604350 3.241882 3.787337 1.090768 1.779731 17 H 3.779268 3.785002 4.292590 1.086491 1.775186 18 C 4.492437 5.798212 4.733250 4.669297 5.720026 19 H 5.499356 6.818391 5.632371 5.741690 6.799771 20 H 4.412526 5.859403 5.052120 4.484901 5.516598 21 H 3.827905 5.159693 3.907814 4.576498 5.546657 22 C 5.897809 6.775065 6.105038 4.736762 5.799853 23 H 5.738547 6.713715 6.257363 4.443924 5.483398 24 H 6.712439 7.697777 6.878360 5.783559 6.857512 25 H 6.353148 6.973881 6.413076 4.822966 5.817979 26 C 5.255698 4.963447 4.112531 4.597967 5.187168 27 H 5.499020 4.876172 4.152240 4.978841 5.367917 28 H 6.197026 6.027127 5.065278 5.508687 6.168184 29 H 4.519376 4.491924 3.353214 4.346425 5.025113 30 C 6.619026 6.104325 5.903034 4.851499 5.280772 31 H 6.825795 6.300615 6.356621 4.685302 5.037862 32 H 7.345251 6.987062 6.588088 5.674320 6.216038 33 H 6.890005 6.121301 5.983579 5.305896 5.567047 16 17 18 19 20 16 H 0.000000 17 H 1.778003 0.000000 18 C 4.335295 4.753422 0.000000 19 H 5.408323 5.763584 1.089648 0.000000 20 H 3.923789 4.599139 1.090164 1.783385 0.000000 21 H 4.296050 4.871497 1.087801 1.777949 1.790755 22 C 4.642845 4.233770 2.552195 2.834886 2.729149 23 H 4.159062 3.953576 2.787396 3.219243 2.518474 24 H 5.624271 5.320160 2.765251 2.610354 3.013812 25 H 4.938064 4.126194 3.491123 3.798914 3.742564 26 C 5.355825 4.418200 4.905613 5.478052 5.664391 27 H 5.840033 4.896128 5.845149 6.453853 6.579925 28 H 6.206231 5.215996 5.129919 5.508799 5.985125 29 H 4.950921 4.365063 4.116122 4.708099 4.918600 30 C 5.747530 4.178644 6.249808 6.859916 6.759762 31 H 5.569993 3.855929 6.584314 7.250359 6.939235 32 H 6.480381 4.962564 6.331882 6.785488 6.925881 33 H 6.290792 4.767026 7.017694 7.651720 7.567813 21 22 23 24 25 21 H 0.000000 22 C 3.479505 0.000000 23 H 3.738710 1.091992 0.000000 24 H 3.777101 1.091625 1.780298 0.000000 25 H 4.299004 1.086784 1.787837 1.777411 0.000000 26 C 4.682181 4.758635 5.468791 5.434280 4.433025 27 H 5.499198 5.817395 6.476024 6.520149 5.469999 28 H 5.024520 4.761695 5.624780 5.265987 4.351475 29 H 3.740030 4.491587 5.169175 5.127809 4.419767 30 C 6.377983 5.039590 5.593002 5.830216 4.248655 31 H 6.812358 5.121399 5.501631 5.980477 4.263299 32 H 6.553070 4.931289 5.629074 5.559586 4.057111 33 H 7.009909 6.041454 6.596824 6.830960 5.302023 26 27 28 29 30 26 C 0.000000 27 H 1.090811 0.000000 28 H 1.089713 1.791018 0.000000 29 H 1.084333 1.786256 1.758857 0.000000 30 C 2.542837 2.821977 2.691505 3.488761 0.000000 31 H 3.478955 3.769745 3.714738 4.316193 1.088911 32 H 2.817192 3.250716 2.523498 3.761969 1.087915 33 H 2.699473 2.535355 2.928838 3.731304 1.091035 31 32 33 31 H 0.000000 32 H 1.785272 0.000000 33 H 1.785221 1.790266 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118773 1.485547 -0.064771 2 6 0 2.204668 0.214044 -0.113609 3 8 0 0.254864 -1.165872 -0.412234 4 8 0 -2.008666 -0.700581 -0.329149 5 8 0 -2.010100 0.475177 0.463482 6 8 0 0.943356 -0.439010 0.535673 7 8 0 1.852134 0.952183 -1.083845 8 8 0 0.051876 1.500492 0.579702 9 6 0 -1.016512 -1.615128 0.087819 10 6 0 -1.308403 -2.857368 -0.736926 11 1 0 -0.595317 -3.641407 -0.481703 12 1 0 -2.320661 -3.200952 -0.524935 13 1 0 -1.225219 -2.627333 -1.799814 14 6 0 -1.011196 -1.849024 1.584218 15 1 0 -1.973108 -2.281993 1.861861 16 1 0 -0.212742 -2.543494 1.848718 17 1 0 -0.871210 -0.914387 2.120240 18 6 0 3.050976 -1.018449 -0.563163 19 1 0 3.976109 -0.626079 -0.984479 20 1 0 3.276825 -1.668349 0.282461 21 1 0 2.505655 -1.563757 -1.330351 22 6 0 2.824068 0.890964 1.115036 23 1 0 2.921278 0.188956 1.945807 24 1 0 3.815105 1.246595 0.826907 25 1 0 2.208445 1.737561 1.407240 26 6 0 -1.046043 1.476001 -1.591360 27 1 0 -2.052963 1.436186 -2.008966 28 1 0 -0.541181 2.390512 -1.901618 29 1 0 -0.458444 0.634022 -1.940035 30 6 0 -1.790829 2.802267 0.446367 31 1 0 -1.932601 2.744395 1.524458 32 1 0 -1.157844 3.650865 0.195828 33 1 0 -2.757559 2.886420 -0.052338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7422008 0.6077750 0.4262974 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9760522301 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9517945035 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740191003 A.U. after 14 cycles Convg = 0.5704D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031058 0.000011236 0.000064745 2 6 0.000035216 0.000014254 0.000010635 3 8 -0.000016053 -0.000004599 -0.000004706 4 8 -0.000018415 0.000069461 0.000055507 5 8 0.000120921 -0.000028905 -0.000093461 6 8 -0.000047268 -0.000034103 0.000001747 7 8 0.000010202 -0.000032440 0.000011462 8 8 -0.000103720 0.000000831 -0.000071379 9 6 -0.000003734 0.000017498 -0.000019888 10 6 -0.000010421 0.000001388 -0.000006263 11 1 -0.000006104 0.000004238 -0.000002236 12 1 -0.000002297 -0.000000868 -0.000006797 13 1 -0.000005820 0.000002565 -0.000000282 14 6 -0.000008058 0.000010962 -0.000020686 15 1 -0.000039424 -0.000006927 0.000015287 16 1 0.000016775 -0.000022677 0.000003211 17 1 -0.000001177 0.000029896 0.000000369 18 6 0.000017806 -0.000014463 -0.000029004 19 1 -0.000014745 -0.000014864 0.000006397 20 1 -0.000008159 0.000006928 0.000006311 21 1 0.000004878 0.000009796 0.000017201 22 6 0.000073579 -0.000021640 0.000039422 23 1 -0.000000139 0.000048409 -0.000050751 24 1 -0.000085063 -0.000021329 0.000011254 25 1 0.000003504 -0.000028327 -0.000010566 26 6 0.000000810 0.000004645 0.000022163 27 1 0.000022389 0.000009827 0.000014603 28 1 -0.000000201 -0.000011922 0.000011206 29 1 0.000003125 -0.000007763 -0.000004659 30 6 -0.000003530 -0.000028533 -0.000045814 31 1 -0.000010254 -0.000002459 0.000078144 32 1 0.000041759 0.000037920 -0.000004477 33 1 0.000002560 0.000001965 0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120921 RMS 0.000032231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17699 0.00053 0.00073 0.00130 0.00143 Eigenvalues --- 0.00186 0.00225 0.00275 0.00321 0.00367 Eigenvalues --- 0.00399 0.00479 0.00641 0.00697 0.00901 Eigenvalues --- 0.01160 0.01280 0.01395 0.01677 0.01941 Eigenvalues --- 0.02200 0.02853 0.03393 0.03975 0.04315 Eigenvalues --- 0.04752 0.05378 0.05402 0.05626 0.05711 Eigenvalues --- 0.05805 0.05995 0.06062 0.06477 0.06990 Eigenvalues --- 0.07432 0.08193 0.08924 0.09290 0.09440 Eigenvalues --- 0.10058 0.10416 0.10484 0.10568 0.10678 Eigenvalues --- 0.10939 0.11143 0.11778 0.12031 0.12526 Eigenvalues --- 0.12657 0.13599 0.14311 0.16603 0.18793 Eigenvalues --- 0.18821 0.19603 0.19986 0.21305 0.21820 Eigenvalues --- 0.22787 0.23655 0.28194 0.30238 0.33891 Eigenvalues --- 0.38002 0.42403 0.46228 0.47321 0.51862 Eigenvalues --- 0.55338 0.56124 0.60223 0.62138 0.63511 Eigenvalues --- 0.65826 0.69116 0.70605 0.76786 0.78783 Eigenvalues --- 0.80315 0.80999 0.83240 0.84213 0.85235 Eigenvalues --- 0.85927 0.86611 0.86930 0.88166 0.88864 Eigenvalues --- 0.89920 0.90373 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50634 -0.47916 -0.32051 -0.31783 0.26783 Y2 Z8 Y6 Z3 Z7 1 0.25423 0.20742 0.20707 0.12127 -0.11904 RFO step: Lambda0=1.979016118D-09 Lambda=-8.92915737D-07. Linear search not attempted -- option 19 set. TrRot= 0.000260 0.000130 0.000031 -0.000020 0.000055 -0.000020 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91579 0.00003 0.00000 0.00119 0.00156 -1.91422 Y1 2.92549 0.00001 0.00000 0.00080 0.00100 2.92649 Z1 -0.07855 0.00006 0.00000 -0.00035 -0.00021 -0.07877 X2 4.16015 0.00004 0.00000 0.00124 0.00148 4.16164 Y2 0.05020 0.00001 0.00000 0.00018 0.00015 0.05035 Z2 -0.28080 0.00001 0.00000 -0.00023 -0.00042 -0.28123 X3 0.28011 -0.00002 0.00000 -0.00075 -0.00063 0.27949 Y3 -2.25909 0.00000 0.00000 0.00033 0.00045 -2.25864 Z3 -0.83495 0.00000 0.00000 0.00037 0.00039 -0.83456 X4 -3.91517 -0.00002 0.00000 -0.00029 -0.00011 -3.91527 Y4 -1.05707 0.00007 0.00000 0.00107 0.00135 -1.05571 Z4 -0.61333 0.00006 0.00000 0.00290 0.00315 -0.61018 X5 -3.73043 0.00012 0.00000 0.00522 0.00557 -3.72486 Y5 1.13658 -0.00003 0.00000 -0.00050 -0.00022 1.13637 Z5 0.91442 -0.00009 0.00000 0.00329 0.00352 0.91795 X6 1.70286 -0.00005 0.00000 -0.00170 -0.00143 1.70144 Y6 -1.01527 -0.00003 0.00000 0.00043 0.00049 -1.01478 Z6 0.95861 0.00000 0.00000 0.00072 0.00066 0.95927 X7 3.58244 0.00001 0.00000 0.00035 0.00056 3.58299 Y7 1.51838 -0.00003 0.00000 -0.00209 -0.00210 1.51628 Z7 -2.08686 0.00001 0.00000 -0.00139 -0.00156 -2.08842 X8 0.30562 -0.00010 0.00000 0.00258 0.00301 0.30863 Y8 2.76656 0.00000 0.00000 0.00370 0.00382 2.77038 Z8 1.11224 -0.00007 0.00000 -0.00415 -0.00414 1.10810 X9 -2.16974 0.00000 0.00000 -0.00047 -0.00032 -2.17006 Y9 -2.93508 0.00002 0.00000 -0.00055 -0.00033 -2.93541 Z9 0.12797 -0.00002 0.00000 -0.00030 -0.00015 0.12781 X10 -2.91744 -0.00001 0.00000 -0.00097 -0.00099 -2.91843 Y10 -5.21064 0.00000 0.00000 0.00152 0.00177 -5.20887 Z10 -1.45533 -0.00001 0.00000 -0.00281 -0.00262 -1.45795 X11 -1.68229 -0.00001 0.00000 -0.00072 -0.00079 -1.68308 Y11 -6.79795 0.00000 0.00000 0.00111 0.00130 -6.79665 Z11 -1.00980 0.00000 0.00000 -0.00504 -0.00491 -1.01471 X12 -4.86990 0.00000 0.00000 -0.00079 -0.00081 -4.87072 Y12 -5.71718 0.00000 0.00000 0.00072 0.00104 -5.71614 Z12 -1.04001 -0.00001 0.00000 -0.00301 -0.00272 -1.04273 X13 -2.74994 -0.00001 0.00000 -0.00143 -0.00154 -2.75148 Y13 -4.76026 0.00000 0.00000 0.00392 0.00416 -4.75610 Z13 -3.45961 0.00000 0.00000 -0.00229 -0.00210 -3.46171 X14 -2.16185 -0.00001 0.00000 -0.00023 0.00006 -2.16179 Y14 -3.41738 0.00001 0.00000 -0.00348 -0.00326 -3.42064 Z14 2.94916 -0.00002 0.00000 -0.00077 -0.00062 2.94854 X15 -4.03103 -0.00004 0.00000 0.00002 0.00031 -4.03072 Y15 -4.10141 -0.00001 0.00000 -0.00479 -0.00450 -4.10591 Z15 3.48506 0.00002 0.00000 -0.00113 -0.00088 3.48418 X16 -0.75267 0.00002 0.00000 0.00063 0.00088 -0.75179 Y16 -4.84857 -0.00002 0.00000 -0.00320 -0.00304 -4.85160 Z16 3.41253 0.00000 0.00000 -0.00201 -0.00194 3.41058 X17 -1.75111 0.00000 0.00000 -0.00099 -0.00058 -1.75169 Y17 -1.69146 0.00003 0.00000 -0.00395 -0.00375 -1.69521 Z17 3.98260 0.00000 0.00000 0.00047 0.00060 3.98320 X18 5.56625 0.00002 0.00000 0.00077 0.00087 5.56712 Y18 -2.38202 -0.00001 0.00000 -0.00127 -0.00136 -2.38338 Z18 -1.18147 -0.00003 0.00000 0.00356 0.00329 -1.17818 X19 7.35720 -0.00001 0.00000 0.00052 0.00061 7.35780 Y19 -1.76523 -0.00001 0.00000 -0.00305 -0.00321 -1.76844 Z19 -1.98901 0.00001 0.00000 0.00184 0.00147 -1.98755 X20 5.91544 -0.00001 0.00000 0.00129 0.00142 5.91687 Y20 -3.66222 0.00001 0.00000 0.00187 0.00176 -3.66045 Z20 0.39435 0.00001 0.00000 0.00605 0.00576 0.40011 X21 4.44342 0.00000 0.00000 0.00024 0.00022 4.44364 Y21 -3.30946 0.00001 0.00000 -0.00411 -0.00415 -3.31361 Z21 -2.63227 0.00002 0.00000 0.00582 0.00561 -2.62666 X22 5.45145 0.00007 0.00000 -0.00023 0.00019 5.45164 Y22 1.20226 -0.00002 0.00000 0.00241 0.00232 1.20459 Z22 2.04352 0.00004 0.00000 -0.00078 -0.00105 2.04247 X23 5.55041 0.00000 0.00000 -0.00189 -0.00144 5.54897 Y23 -0.15707 0.00005 0.00000 0.00401 0.00392 -0.15315 Z23 3.59294 -0.00005 0.00000 0.00055 0.00027 3.59321 X24 7.36407 -0.00009 0.00000 0.00028 0.00069 7.36476 Y24 1.73666 -0.00002 0.00000 0.00091 0.00075 1.73740 Z24 1.48515 0.00001 0.00000 -0.00006 -0.00043 1.48472 X25 4.42065 0.00000 0.00000 -0.00009 0.00043 4.42107 Y25 2.87837 -0.00003 0.00000 0.00344 0.00340 2.88177 Z25 2.63163 -0.00001 0.00000 -0.00327 -0.00348 2.62815 X26 -1.81260 0.00000 0.00000 -0.00242 -0.00220 -1.81481 Y26 2.93868 0.00000 0.00000 -0.00079 -0.00059 2.93810 Z26 -2.96484 0.00002 0.00000 -0.00025 -0.00012 -2.96496 X27 -3.72433 0.00002 0.00000 -0.00309 -0.00292 -3.72724 Y27 3.02086 0.00001 0.00000 0.00019 0.00047 3.02132 Z27 -3.73143 0.00001 0.00000 0.00176 0.00199 -3.72944 X28 -0.73534 0.00000 0.00000 -0.00199 -0.00174 -0.73709 Y28 4.59698 -0.00001 0.00000 -0.00173 -0.00157 4.59541 Z28 -3.53939 0.00001 0.00000 -0.00198 -0.00191 -3.54130 X29 -0.83512 0.00000 0.00000 -0.00429 -0.00418 -0.83930 Y29 1.27687 -0.00001 0.00000 -0.00183 -0.00166 1.27521 Z29 -3.65888 0.00000 0.00000 -0.00055 -0.00047 -3.65935 X30 -2.98006 0.00000 0.00000 0.00011 0.00064 -2.97942 Y30 5.48949 -0.00003 0.00000 0.00030 0.00055 5.49004 Z30 0.93657 -0.00005 0.00000 0.00031 0.00050 0.93707 X31 -3.23264 -0.00001 0.00000 0.00109 0.00173 -3.23091 Y31 5.37153 0.00000 0.00000 -0.00028 -0.00002 5.37151 Z31 2.97535 0.00008 0.00000 0.00085 0.00106 2.97641 X32 -1.66970 0.00004 0.00000 -0.00093 -0.00037 -1.67007 Y32 7.00343 0.00004 0.00000 0.00151 0.00171 7.00514 Z32 0.47019 0.00000 0.00000 -0.00016 -0.00004 0.47015 X33 -4.79980 0.00000 0.00000 -0.00067 -0.00018 -4.79998 Y33 5.80161 0.00000 0.00000 -0.00099 -0.00067 5.80093 Z33 0.01899 0.00000 0.00000 0.00123 0.00153 0.02052 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005759 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-4.896843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012964 1.548632 -0.041681 2 6 0 2.202244 0.026643 -0.148820 3 8 0 0.147899 -1.195218 -0.441631 4 8 0 -2.071873 -0.558658 -0.322893 5 8 0 -1.971112 0.601339 0.485756 6 8 0 0.900361 -0.537000 0.507623 7 8 0 1.896038 0.802381 -1.105144 8 8 0 0.163320 1.466022 0.586379 9 6 0 -1.148347 -1.553350 0.067636 10 6 0 -1.544367 -2.756414 -0.771516 11 1 0 -0.890646 -3.596631 -0.536962 12 1 0 -2.577472 -3.024850 -0.551789 13 1 0 -1.456021 -2.516819 -1.831859 14 6 0 -1.143970 -1.810126 1.560300 15 1 0 -2.132965 -2.172753 1.843751 16 1 0 -0.397830 -2.567357 1.804804 17 1 0 -0.926954 -0.897067 2.107819 18 6 0 2.945991 -1.261231 -0.623468 19 1 0 3.893581 -0.935820 -1.051764 20 1 0 3.131070 -1.937029 0.211731 21 1 0 2.351475 -1.753489 -1.389969 22 6 0 2.884885 0.637440 1.080826 23 1 0 2.936390 -0.081043 1.901447 24 1 0 3.897262 0.919395 0.785679 25 1 0 2.339530 1.524967 1.390756 26 6 0 -0.960354 1.554773 -1.568988 27 1 0 -1.972372 1.598816 -1.973537 28 1 0 -0.390051 2.431787 -1.873973 29 1 0 -0.444140 0.674812 -1.936446 30 6 0 -1.576641 2.905203 0.495877 31 1 0 -1.709723 2.842480 1.575047 32 1 0 -0.883764 3.706959 0.248792 33 1 0 -2.540042 3.069722 0.010856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.558861 0.000000 3 O 3.006040 2.408115 0.000000 4 O 2.375087 4.317518 2.312292 0.000000 5 O 1.446929 4.260266 2.928801 1.417625 0.000000 6 O 2.883125 1.563173 1.378599 3.086164 3.088957 7 O 3.185928 1.268892 2.736173 4.267161 4.186434 8 O 1.336012 2.601834 2.852936 3.149952 2.305126 9 C 3.106859 3.710753 1.438007 1.412383 2.344025 10 C 4.398689 4.708530 2.325924 2.304269 3.610727 11 H 5.170493 4.779617 2.618100 3.266558 4.453797 12 H 4.860517 5.685040 3.284408 2.527869 3.820133 13 H 4.464183 4.762848 2.500384 2.547674 3.919128 14 C 3.723542 4.182339 2.460644 2.444094 2.766581 15 H 4.319486 5.253734 3.373557 2.702477 3.092884 16 H 4.552940 4.160032 2.688318 3.371111 3.775677 17 H 3.257175 3.967056 2.782786 2.708084 2.442657 18 C 4.889491 1.561111 2.804771 5.075718 5.373774 19 H 5.591685 2.145288 3.803903 6.021640 6.254714 20 H 5.420984 2.201981 3.142686 5.408914 5.705319 21 H 4.903196 2.175222 2.463079 4.704496 5.267667 22 C 4.157345 1.533330 3.628719 5.288718 4.892456 23 H 4.693504 2.180404 3.808816 5.500773 5.152999 24 H 5.019042 2.131520 4.476114 6.248531 5.884635 25 H 3.645771 2.152700 3.944654 5.170934 4.500416 26 C 1.528225 3.788679 3.172004 2.693477 2.480452 27 H 2.157556 4.819620 3.827389 2.718312 2.653881 28 H 2.127270 3.934574 3.936516 3.765254 3.379145 29 H 2.162696 3.258693 2.466170 2.602790 2.864281 30 C 1.564285 4.793925 4.546033 3.593602 2.337414 31 H 2.184795 5.118999 4.880652 3.911659 2.505513 32 H 2.181616 4.819364 5.056912 4.464742 3.298994 33 H 2.156025 5.636941 5.061570 3.673652 2.577233 6 7 8 9 10 6 O 0.000000 7 O 2.320847 0.000000 8 O 2.135773 2.510773 0.000000 9 C 2.328897 4.024073 3.332593 0.000000 10 C 3.541002 4.961121 4.752793 1.519332 0.000000 11 H 3.695972 5.238297 5.291805 2.146379 1.090106 12 H 4.405347 5.913222 5.382871 2.142755 1.089791 13 H 3.865928 4.772998 4.932866 2.151980 1.090660 14 C 2.628359 4.813672 3.659327 1.514596 2.548165 15 H 3.696214 5.812080 4.482700 2.123138 2.743488 16 H 2.736847 5.008469 4.250600 2.146914 2.826254 17 H 2.455474 4.602232 3.014576 2.154546 3.482662 18 C 2.447137 2.364933 4.079815 4.162518 4.735062 19 H 3.398545 2.648465 4.729397 5.201484 5.741461 20 H 2.650226 3.280828 4.530856 4.298998 4.847461 21 H 2.680752 2.611708 4.365687 3.796501 4.070127 22 C 2.376174 2.404888 2.887549 4.700327 5.879429 23 H 2.509194 3.301872 3.436964 4.713345 5.863405 24 H 3.343623 2.755685 3.779000 5.664646 6.748907 25 H 2.665114 2.635968 2.320858 4.836524 6.171733 26 C 3.485698 2.990020 2.432309 3.517714 4.423050 27 H 4.355509 4.043886 3.336463 3.844679 4.538289 28 H 4.018813 2.910716 2.700418 4.497352 5.428194 29 H 3.041323 2.486719 2.712871 3.078467 3.786935 30 C 4.240806 4.364015 2.259845 4.499503 5.801831 31 H 4.401457 4.934262 2.525944 4.680893 6.072999 32 H 4.610996 4.242289 2.496428 5.270074 6.576673 33 H 5.009151 5.105399 3.195504 4.828337 5.962159 11 12 13 14 15 11 H 0.000000 12 H 1.781162 0.000000 13 H 1.778314 1.776043 0.000000 14 C 2.766637 2.826907 3.479013 0.000000 15 H 3.039503 2.581136 3.753231 1.090850 0.000000 16 H 2.605022 3.242479 3.787828 1.090828 1.779866 17 H 3.779395 3.784862 4.292385 1.086531 1.775266 18 C 4.492367 5.798633 4.734388 4.668823 5.719601 19 H 5.498524 6.818251 5.632615 5.741446 6.799505 20 H 4.414638 5.861210 5.055079 4.484497 5.516260 21 H 3.825722 5.158821 3.908321 4.574432 5.544631 22 C 5.899087 6.776072 6.105453 4.738370 5.801557 23 H 5.740331 6.714688 6.258103 4.444710 5.484245 24 H 6.713265 7.698576 6.878714 5.784837 6.858902 25 H 6.354597 6.975043 6.413072 4.825594 5.820786 26 C 5.254227 4.962128 4.110067 4.598773 5.188088 27 H 5.497868 4.875018 4.150318 4.979472 5.368632 28 H 6.195161 6.025601 5.062289 5.509669 6.169361 29 H 4.516985 4.489530 3.349829 4.346483 5.025002 30 C 6.619003 6.104490 5.901799 4.853301 5.283172 31 H 6.825952 6.300951 6.355585 4.686901 5.040228 32 H 7.345740 6.987620 6.587261 5.676794 6.218957 33 H 6.889186 6.120603 5.981651 5.306855 5.568551 16 17 18 19 20 16 H 0.000000 17 H 1.778105 0.000000 18 C 4.334006 4.753130 0.000000 19 H 5.407227 5.763855 1.089613 0.000000 20 H 3.922796 4.598286 1.090190 1.783329 0.000000 21 H 4.292742 4.869915 1.087792 1.777935 1.790781 22 C 4.644468 4.235510 2.552117 2.835587 2.728337 23 H 4.160303 3.953974 2.787137 3.219987 2.517484 24 H 5.625288 5.321714 2.765092 2.611136 3.012577 25 H 4.940819 4.129206 3.491101 3.799533 3.741932 26 C 5.356386 4.419451 4.907486 5.480078 5.665986 27 H 5.840551 4.896917 5.847465 6.456271 6.581999 28 H 6.206843 5.217682 5.131405 5.510563 5.986235 29 H 4.950834 4.365775 4.118879 4.710904 4.921230 30 C 5.749070 4.180635 6.250304 6.860902 6.759474 31 H 5.571373 3.857563 6.584040 7.250704 6.937984 32 H 6.482620 4.965371 6.333307 6.787479 6.926389 33 H 6.291580 4.768094 7.018267 7.652779 7.567656 21 22 23 24 25 21 H 0.000000 22 C 3.479353 0.000000 23 H 3.737997 1.091920 0.000000 24 H 3.777195 1.091566 1.780194 0.000000 25 H 4.298935 1.086818 1.787824 1.777461 0.000000 26 C 4.684534 4.759084 5.468494 5.435494 4.432855 27 H 5.502195 5.817759 6.475598 6.521310 5.469590 28 H 5.026605 4.761904 5.624350 5.267080 4.351022 29 H 3.743093 4.493077 5.169983 5.130064 4.420617 30 C 6.378865 5.038862 5.591130 5.830183 4.247617 31 H 6.812311 5.120243 5.499080 5.979937 4.262189 32 H 6.555059 4.931221 5.627948 5.560303 4.056451 33 H 7.010892 6.040750 6.594918 6.831042 5.301000 26 27 28 29 30 26 C 0.000000 27 H 1.090770 0.000000 28 H 1.089686 1.790947 0.000000 29 H 1.084359 1.786239 1.758917 0.000000 30 C 2.543057 2.821570 2.692269 3.489040 0.000000 31 H 3.479181 3.769368 3.715635 4.316373 1.089152 32 H 2.818173 3.250859 2.525064 3.763304 1.088091 33 H 2.699332 2.534489 2.929506 3.731003 1.091079 31 32 33 31 H 0.000000 32 H 1.785633 0.000000 33 H 1.785430 1.790514 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117531 1.486518 -0.064837 2 6 0 2.205305 0.213006 -0.114020 3 8 0 0.253704 -1.165917 -0.412084 4 8 0 -2.009382 -0.699052 -0.327379 5 8 0 -2.007153 0.476110 0.465495 6 8 0 0.942180 -0.439386 0.535909 7 8 0 1.852655 0.950077 -1.084819 8 8 0 0.053849 1.502435 0.577461 9 6 0 -1.017647 -1.614982 0.087786 10 6 0 -1.310603 -2.856026 -0.738263 11 1 0 -0.597723 -3.640650 -0.484296 12 1 0 -2.322883 -3.199511 -0.526240 13 1 0 -1.227779 -2.624789 -1.800904 14 6 0 -1.012012 -1.850411 1.583962 15 1 0 -1.973920 -2.283574 1.861552 16 1 0 -0.213429 -2.545111 1.847710 17 1 0 -0.871873 -0.916114 2.120617 18 6 0 3.050716 -1.020675 -0.561660 19 1 0 3.975950 -0.629740 -0.983997 20 1 0 3.276474 -1.668991 0.285236 21 1 0 2.504841 -1.567213 -1.327563 22 6 0 2.824344 0.890732 1.114222 23 1 0 2.920354 0.189469 1.945667 24 1 0 3.815851 1.245091 0.826365 25 1 0 2.209236 1.738176 1.405176 26 6 0 -1.046840 1.475945 -1.591389 27 1 0 -2.054243 1.437142 -2.007819 28 1 0 -0.541281 2.389705 -1.902626 29 1 0 -0.460659 0.633040 -1.940297 30 6 0 -1.789409 2.803284 0.446723 31 1 0 -1.930536 2.745228 1.525132 32 1 0 -1.156620 3.652151 0.195835 33 1 0 -2.756528 2.887214 -0.051363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7420658 0.6078412 0.4262679 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9717978417 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9475445124 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740191624 A.U. after 15 cycles Convg = 0.4448D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022647 -0.000000175 -0.000067790 2 6 -0.000036181 -0.000053359 -0.000010491 3 8 0.000018721 0.000000963 0.000002708 4 8 0.000008572 -0.000045801 -0.000074024 5 8 -0.000120017 0.000054231 0.000108002 6 8 0.000055875 0.000034734 -0.000028800 7 8 0.000014685 -0.000009972 0.000016521 8 8 0.000138171 0.000004786 0.000084589 9 6 0.000007316 0.000001765 0.000016732 10 6 -0.000020099 -0.000001298 -0.000009162 11 1 -0.000007303 -0.000004662 0.000000254 12 1 -0.000008582 0.000006539 -0.000001728 13 1 -0.000005480 0.000005238 -0.000009577 14 6 0.000001421 -0.000003145 0.000007052 15 1 -0.000003462 0.000001309 -0.000002446 16 1 -0.000012928 0.000002985 -0.000003989 17 1 -0.000003986 -0.000008449 0.000005312 18 6 -0.000033924 -0.000012455 0.000015344 19 1 0.000008401 0.000001800 -0.000006191 20 1 -0.000006180 0.000004065 -0.000018488 21 1 0.000002799 0.000005988 0.000007366 22 6 -0.000013827 -0.000003067 0.000042635 23 1 0.000008489 0.000027247 -0.000007670 24 1 -0.000042045 -0.000009201 0.000003140 25 1 0.000027755 -0.000050717 -0.000018572 26 6 0.000009292 0.000022080 -0.000028296 27 1 -0.000001255 -0.000001107 -0.000003552 28 1 0.000005984 0.000003873 -0.000007257 29 1 -0.000001648 0.000006066 -0.000007819 30 6 0.000022196 0.000057271 0.000049329 31 1 0.000018197 0.000006799 -0.000083724 32 1 -0.000040550 -0.000047499 0.000016794 33 1 0.000032239 0.000003171 0.000013797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138171 RMS 0.000033510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17699 0.00046 0.00065 0.00115 0.00138 Eigenvalues --- 0.00181 0.00215 0.00271 0.00303 0.00364 Eigenvalues --- 0.00399 0.00474 0.00662 0.00699 0.00903 Eigenvalues --- 0.01163 0.01281 0.01396 0.01679 0.01948 Eigenvalues --- 0.02211 0.02853 0.03397 0.03979 0.04316 Eigenvalues --- 0.04753 0.05377 0.05403 0.05625 0.05712 Eigenvalues --- 0.05806 0.05995 0.06062 0.06476 0.06992 Eigenvalues --- 0.07437 0.08197 0.08925 0.09291 0.09441 Eigenvalues --- 0.10058 0.10417 0.10485 0.10568 0.10678 Eigenvalues --- 0.10939 0.11143 0.11778 0.12031 0.12526 Eigenvalues --- 0.12657 0.13600 0.14313 0.16602 0.18794 Eigenvalues --- 0.18826 0.19604 0.19986 0.21309 0.21826 Eigenvalues --- 0.22792 0.23658 0.28208 0.30237 0.33894 Eigenvalues --- 0.38005 0.42402 0.46229 0.47321 0.51863 Eigenvalues --- 0.55348 0.56131 0.60223 0.62145 0.63513 Eigenvalues --- 0.65826 0.69110 0.70605 0.76789 0.78783 Eigenvalues --- 0.80314 0.81008 0.83241 0.84215 0.85236 Eigenvalues --- 0.85928 0.86610 0.86930 0.88165 0.88866 Eigenvalues --- 0.89920 0.90373 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50609 -0.47876 -0.32136 -0.31780 0.26773 Y2 Z8 Y6 Z3 Z7 1 0.25421 0.20842 0.20688 0.12115 -0.11864 RFO step: Lambda0=7.291832291D-09 Lambda=-6.57295586D-07. Linear search not attempted -- option 19 set. TrRot= -0.000069 -0.000159 -0.000100 -0.000001 -0.000013 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91422 -0.00002 0.00000 -0.00090 -0.00097 -1.91519 Y1 2.92649 0.00000 0.00000 -0.00009 -0.00025 2.92624 Z1 -0.07877 -0.00007 0.00000 0.00059 0.00046 -0.07830 X2 4.16164 -0.00004 0.00000 -0.00113 -0.00119 4.16044 Y2 0.05035 -0.00005 0.00000 -0.00118 -0.00135 0.04900 Z2 -0.28123 -0.00001 0.00000 0.00005 0.00001 -0.28122 X3 0.27949 0.00002 0.00000 0.00077 0.00071 0.28020 Y3 -2.25864 0.00000 0.00000 0.00031 0.00015 -2.25849 Z3 -0.83456 0.00000 0.00000 -0.00064 -0.00074 -0.83530 X4 -3.91527 0.00001 0.00000 0.00031 0.00025 -3.91502 Y4 -1.05571 -0.00005 0.00000 -0.00032 -0.00047 -1.05618 Z4 -0.61018 -0.00007 0.00000 -0.00124 -0.00139 -0.61157 X5 -3.72486 -0.00012 0.00000 -0.00291 -0.00299 -3.72785 Y5 1.13637 0.00005 0.00000 0.00042 0.00027 1.13664 Z5 0.91795 0.00011 0.00000 -0.00093 -0.00108 0.91687 X6 1.70144 0.00006 0.00000 0.00144 0.00136 1.70279 Y6 -1.01478 0.00003 0.00000 0.00022 0.00006 -1.01473 Z6 0.95927 -0.00003 0.00000 -0.00075 -0.00083 0.95844 X7 3.58299 0.00001 0.00000 0.00059 0.00055 3.58354 Y7 1.51628 -0.00001 0.00000 -0.00214 -0.00230 1.51398 Z7 -2.08842 0.00002 0.00000 -0.00159 -0.00165 -2.09007 X8 0.30863 0.00014 0.00000 -0.00110 -0.00118 0.30745 Y8 2.77038 0.00000 0.00000 -0.00196 -0.00212 2.76826 Z8 1.10810 0.00008 0.00000 0.00181 0.00172 1.10981 X9 -2.17006 0.00001 0.00000 0.00064 0.00056 -2.16950 Y9 -2.93541 0.00000 0.00000 0.00051 0.00035 -2.93505 Z9 0.12781 0.00002 0.00000 -0.00030 -0.00043 0.12738 X10 -2.91843 -0.00002 0.00000 0.00071 0.00065 -2.91778 Y10 -5.20887 0.00000 0.00000 0.00013 -0.00003 -5.20889 Z10 -1.45795 -0.00001 0.00000 -0.00005 -0.00019 -1.45815 X11 -1.68308 -0.00001 0.00000 0.00078 0.00072 -1.68236 Y11 -6.79665 0.00000 0.00000 0.00015 -0.00001 -6.79666 Z11 -1.01471 0.00000 0.00000 -0.00020 -0.00032 -1.01504 X12 -4.87072 -0.00001 0.00000 0.00076 0.00069 -4.87002 Y12 -5.71614 0.00001 0.00000 0.00019 0.00003 -5.71610 Z12 -1.04273 0.00000 0.00000 0.00031 0.00014 -1.04259 X13 -2.75148 -0.00001 0.00000 0.00025 0.00022 -2.75126 Y13 -4.75610 0.00001 0.00000 0.00009 -0.00006 -4.75616 Z13 -3.46171 -0.00001 0.00000 -0.00013 -0.00027 -3.46198 X14 -2.16179 0.00000 0.00000 0.00074 0.00063 -2.16116 Y14 -3.42064 0.00000 0.00000 0.00074 0.00058 -3.42006 Z14 2.94854 0.00001 0.00000 -0.00027 -0.00040 2.94814 X15 -4.03072 0.00000 0.00000 0.00043 0.00031 -4.03041 Y15 -4.10591 0.00000 0.00000 0.00168 0.00152 -4.10439 Z15 3.48418 0.00000 0.00000 -0.00006 -0.00022 3.48397 X16 -0.75179 -0.00001 0.00000 -0.00005 -0.00017 -0.75196 Y16 -4.85160 0.00000 0.00000 -0.00010 -0.00026 -4.85186 Z16 3.41058 0.00000 0.00000 -0.00053 -0.00064 3.40995 X17 -1.75169 0.00000 0.00000 0.00173 0.00161 -1.75008 Y17 -1.69521 -0.00001 0.00000 0.00042 0.00027 -1.69495 Z17 3.98320 0.00001 0.00000 -0.00017 -0.00029 3.98291 X18 5.56712 -0.00003 0.00000 -0.00015 -0.00021 5.56691 Y18 -2.38338 -0.00001 0.00000 -0.00153 -0.00170 -2.38508 Z18 -1.17818 0.00002 0.00000 0.00164 0.00161 -1.17657 X19 7.35780 0.00001 0.00000 0.00024 0.00020 7.35800 Y19 -1.76844 0.00000 0.00000 -0.00151 -0.00167 -1.77012 Z19 -1.98755 -0.00001 0.00000 0.00246 0.00246 -1.98508 X20 5.91687 -0.00001 0.00000 -0.00112 -0.00119 5.91567 Y20 -3.66045 0.00000 0.00000 -0.00095 -0.00111 -3.66157 Z20 0.40011 -0.00002 0.00000 0.00228 0.00226 0.40238 X21 4.44364 0.00000 0.00000 0.00050 0.00047 4.44411 Y21 -3.31361 0.00001 0.00000 -0.00186 -0.00203 -3.31564 Z21 -2.62666 0.00001 0.00000 0.00138 0.00134 -2.62533 X22 5.45164 -0.00001 0.00000 -0.00035 -0.00044 5.45120 Y22 1.20459 0.00000 0.00000 0.00103 0.00086 1.20545 Z22 2.04247 0.00004 0.00000 -0.00116 -0.00118 2.04128 X23 5.54897 0.00001 0.00000 0.00173 0.00162 5.55059 Y23 -0.15315 0.00003 0.00000 0.00245 0.00229 -0.15086 Z23 3.59321 -0.00001 0.00000 -0.00010 -0.00012 3.59309 X24 7.36476 -0.00004 0.00000 -0.00131 -0.00140 7.36336 Y24 1.73740 -0.00001 0.00000 0.00230 0.00214 1.73954 Z24 1.48472 0.00000 0.00000 -0.00288 -0.00288 1.48183 X25 4.42107 0.00003 0.00000 -0.00123 -0.00133 4.41974 Y25 2.88177 -0.00005 0.00000 0.00056 0.00040 2.88217 Z25 2.62815 -0.00002 0.00000 -0.00194 -0.00198 2.62617 X26 -1.81481 0.00001 0.00000 -0.00013 -0.00015 -1.81496 Y26 2.93810 0.00002 0.00000 0.00115 0.00099 2.93909 Z26 -2.96496 -0.00003 0.00000 0.00046 0.00033 -2.96462 X27 -3.72724 0.00000 0.00000 -0.00007 -0.00008 -3.72732 Y27 3.02132 0.00000 0.00000 0.00106 0.00090 3.02223 Z27 -3.72944 0.00000 0.00000 0.00027 0.00012 -3.72933 X28 -0.73709 0.00001 0.00000 -0.00036 -0.00038 -0.73747 Y28 4.59541 0.00000 0.00000 0.00153 0.00137 4.59678 Z28 -3.54130 -0.00001 0.00000 0.00112 0.00101 -3.54029 X29 -0.83930 0.00000 0.00000 0.00016 0.00015 -0.83916 Y29 1.27521 0.00001 0.00000 0.00161 0.00145 1.27666 Z29 -3.65935 -0.00001 0.00000 -0.00027 -0.00038 -3.65973 X30 -2.97942 0.00002 0.00000 0.00015 0.00007 -2.97934 Y30 5.49004 0.00006 0.00000 0.00001 -0.00015 5.48989 Z30 0.93707 0.00005 0.00000 0.00102 0.00088 0.93795 X31 -3.23091 0.00002 0.00000 0.00062 0.00052 -3.23039 Y31 5.37151 0.00001 0.00000 0.00006 -0.00009 5.37142 Z31 2.97641 -0.00008 0.00000 0.00074 0.00060 2.97701 X32 -1.67007 -0.00004 0.00000 0.00035 0.00029 -1.66978 Y32 7.00514 -0.00005 0.00000 -0.00057 -0.00073 7.00441 Z32 0.47015 0.00002 0.00000 0.00089 0.00076 0.47091 X33 -4.79998 0.00003 0.00000 0.00019 0.00013 -4.79986 Y33 5.80093 0.00000 0.00000 0.00084 0.00069 5.80162 Z33 0.02052 0.00001 0.00000 0.00146 0.00130 0.02181 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-3.290354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013476 1.548501 -0.041437 2 6 0 2.201613 0.025930 -0.148814 3 8 0 0.148276 -1.195141 -0.442021 4 8 0 -2.071742 -0.558907 -0.323631 5 8 0 -1.972694 0.601482 0.485186 6 8 0 0.901079 -0.536971 0.507184 7 8 0 1.896330 0.801164 -1.106015 8 8 0 0.162694 1.464901 0.587286 9 6 0 -1.148049 -1.553163 0.067407 10 6 0 -1.544023 -2.756428 -0.771618 11 1 0 -0.890266 -3.596636 -0.537134 12 1 0 -2.577105 -3.024832 -0.551714 13 1 0 -1.455903 -2.516853 -1.832000 14 6 0 -1.143638 -1.809819 1.560089 15 1 0 -2.132800 -2.171947 1.843635 16 1 0 -0.397921 -2.567495 1.804466 17 1 0 -0.926103 -0.896927 2.107663 18 6 0 2.945880 -1.262130 -0.622615 19 1 0 3.893686 -0.936706 -1.050462 20 1 0 3.130439 -1.937617 0.212928 21 1 0 2.351722 -1.754561 -1.389262 22 6 0 2.884652 0.637896 1.080199 23 1 0 2.937245 -0.079833 1.901383 24 1 0 3.896522 0.920525 0.784152 25 1 0 2.338825 1.525179 1.389707 26 6 0 -0.960436 1.555298 -1.568812 27 1 0 -1.972414 1.599294 -1.973474 28 1 0 -0.390251 2.432511 -1.873439 29 1 0 -0.444063 0.675578 -1.936647 30 6 0 -1.576601 2.905126 0.496343 31 1 0 -1.709449 2.842431 1.575365 32 1 0 -0.883611 3.706576 0.249197 33 1 0 -2.539975 3.070086 0.011543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.559010 0.000000 3 O 3.006278 2.406902 0.000000 4 O 2.375021 4.316729 2.312420 0.000000 5 O 1.447161 4.261227 2.930201 1.417920 0.000000 6 O 2.883695 1.561595 1.378728 3.086810 3.091137 7 O 3.187289 1.269023 2.735290 4.267026 4.188214 8 O 1.336286 2.601859 2.852281 3.149329 2.305602 9 C 3.106489 3.709518 1.438109 1.412326 2.344583 10 C 4.398529 4.707355 2.325968 2.303970 3.610938 11 H 5.170428 4.778440 2.618166 3.266385 4.454322 12 H 4.860112 5.683803 3.284433 2.527489 3.819767 13 H 4.464186 4.761962 2.500470 2.547152 3.919239 14 C 3.722921 4.181032 2.460755 2.444291 2.767150 15 H 4.318346 5.252395 3.373675 2.702345 3.092398 16 H 4.552767 4.159174 2.688567 3.371186 3.776615 17 H 3.256744 3.965597 2.782825 2.708863 2.443975 18 C 4.890186 1.561256 2.804228 5.075475 5.375188 19 H 5.592372 2.145402 3.803299 6.021407 6.256089 20 H 5.421232 2.202065 3.142217 5.408458 5.706410 21 H 4.904224 2.175176 2.462802 4.704486 5.269257 22 C 4.157244 1.533466 3.628351 5.288565 4.893790 23 H 4.694062 2.180745 3.809699 5.501831 5.155318 24 H 5.018370 2.131536 4.475365 6.247886 5.885479 25 H 3.645085 2.152585 3.943840 5.170304 4.501175 26 C 1.528311 3.788655 3.172351 2.693574 2.480593 27 H 2.157524 4.819477 3.827733 2.718396 2.653420 28 H 2.127467 3.934936 3.936855 3.765355 3.379335 29 H 2.162880 3.258525 2.466650 2.602905 2.864870 30 C 1.564208 4.793839 4.546197 3.594029 2.337475 31 H 2.184647 5.118777 4.880878 3.912357 2.505921 32 H 2.181426 4.819146 5.056619 4.464765 3.299000 33 H 2.155975 5.636954 5.062072 3.674394 2.576850 6 7 8 9 10 6 O 0.000000 7 O 2.320245 0.000000 8 O 2.135209 2.512630 0.000000 9 C 2.329158 4.023434 3.331221 0.000000 10 C 3.541165 4.960273 4.751750 1.519410 0.000000 11 H 3.696088 5.237307 5.290766 2.146556 1.090106 12 H 4.405505 5.912454 5.381591 2.142737 1.089797 13 H 3.866145 4.772186 4.932258 2.152026 1.090674 14 C 2.628615 4.813184 3.657409 1.514593 2.548183 15 H 3.696440 5.811515 4.480443 2.123114 2.743688 16 H 2.737402 5.008228 4.249239 2.146843 2.825855 17 H 2.455544 4.601887 3.012517 2.154658 3.482790 18 C 2.446123 2.364829 4.080035 4.161862 4.734381 19 H 3.397315 2.648152 4.729718 5.200841 5.740890 20 H 2.649234 3.280786 4.530429 4.298190 4.846687 21 H 2.680187 2.611387 4.366180 3.796162 4.069650 22 C 2.375547 2.404781 2.887206 4.699911 5.879101 23 H 2.509729 3.302136 3.436740 4.714212 5.864372 24 H 3.342706 2.754587 3.778435 5.663970 6.748328 25 H 2.664287 2.636025 2.320142 4.835593 6.170899 26 C 3.486055 2.990653 2.432766 3.517803 4.423468 27 H 4.355944 4.044339 3.336801 3.844835 4.538754 28 H 4.019044 2.911818 2.701330 4.497415 5.428655 29 H 3.041708 2.486596 2.713195 3.078818 3.787595 30 C 4.241113 4.365255 2.260014 4.499331 5.801894 31 H 4.401843 4.935404 2.525630 4.680849 6.073131 32 H 4.610787 4.243358 2.496831 5.269519 6.576369 33 H 5.009727 5.106637 3.195703 4.828562 5.962678 11 12 13 14 15 11 H 0.000000 12 H 1.781179 0.000000 13 H 1.778357 1.776026 0.000000 14 C 2.766814 2.826800 3.479034 0.000000 15 H 3.040015 2.581185 3.753324 1.090860 0.000000 16 H 2.604731 3.241848 3.787581 1.090819 1.779830 17 H 3.779505 3.784980 4.292527 1.086522 1.775247 18 C 4.491463 5.797889 4.734199 4.667796 5.718667 19 H 5.497720 6.817636 5.632563 5.740377 6.798540 20 H 4.413728 5.860270 5.054876 4.483180 5.515052 21 H 3.824898 5.158334 3.908339 4.573759 5.544075 22 C 5.898901 6.775655 6.105224 4.738008 5.801110 23 H 5.741437 6.715561 6.259150 4.445552 5.485037 24 H 6.712963 7.697936 6.878101 5.784467 6.858470 25 H 6.353954 6.974101 6.412284 4.824810 5.819813 26 C 5.254684 4.962429 4.110617 4.598651 5.187638 27 H 5.498346 4.875407 4.150839 4.979457 5.368269 28 H 6.195671 6.025934 5.062958 5.509453 6.168805 29 H 4.517693 4.490094 3.350580 4.346696 5.025014 30 C 6.619066 6.104411 5.902000 4.852805 5.282161 31 H 6.826074 6.300957 6.355812 4.686555 5.039363 32 H 7.345425 6.987219 6.587106 5.675972 6.217696 33 H 6.889686 6.121002 5.982286 5.306715 5.567878 16 17 18 19 20 16 H 0.000000 17 H 1.778117 0.000000 18 C 4.333094 4.751847 0.000000 19 H 5.406290 5.762439 1.089628 0.000000 20 H 3.921615 4.596585 1.090172 1.783402 0.000000 21 H 4.292004 4.869103 1.087777 1.778012 1.790788 22 C 4.644823 4.234763 2.552141 2.835002 2.728706 23 H 4.161873 3.954194 2.787197 3.219068 2.517849 24 H 5.625794 5.320951 2.765266 2.610579 3.013661 25 H 4.940828 4.128174 3.490996 3.799065 3.741980 26 C 5.356570 4.419395 4.908411 5.480991 5.666595 27 H 5.840718 4.897098 5.848264 6.457118 6.582492 28 H 6.207020 5.217420 5.132710 5.511899 5.987170 29 H 4.951321 4.365957 4.119843 4.711778 4.922045 30 C 5.748917 4.180324 6.250674 6.861218 6.759342 31 H 5.571345 3.857430 6.584120 7.250653 6.937550 32 H 6.482185 4.964669 6.333491 6.787617 6.926097 33 H 6.291684 4.768175 7.018893 7.653380 7.567776 21 22 23 24 25 21 H 0.000000 22 C 3.479383 0.000000 23 H 3.738435 1.091898 0.000000 24 H 3.777065 1.091514 1.780205 0.000000 25 H 4.298783 1.086735 1.787730 1.777279 0.000000 26 C 4.685914 4.758528 5.468804 5.434097 4.431576 27 H 5.503435 5.817242 6.476012 6.519942 5.468388 28 H 5.028362 4.761262 5.624356 5.265483 4.349624 29 H 3.744545 4.492563 5.170528 5.128686 4.419380 30 C 6.379648 5.038254 5.590968 5.828941 4.246518 31 H 6.812816 5.119661 5.498879 5.978850 4.261238 32 H 6.555604 4.930230 5.627215 5.558591 4.055041 33 H 7.012002 6.040212 6.594954 6.829790 5.299884 26 27 28 29 30 26 C 0.000000 27 H 1.090774 0.000000 28 H 1.089684 1.790949 0.000000 29 H 1.084367 1.786187 1.758893 0.000000 30 C 2.542943 2.821677 2.691961 3.488978 0.000000 31 H 3.479020 3.769456 3.715180 4.316328 1.088976 32 H 2.817632 3.250599 2.524327 3.762720 1.087951 33 H 2.699453 2.534886 2.929329 3.731214 1.091024 31 32 33 31 H 0.000000 32 H 1.785351 0.000000 33 H 1.785257 1.790290 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119610 1.485273 -0.064754 2 6 0 2.204547 0.214797 -0.113938 3 8 0 0.255407 -1.165449 -0.412177 4 8 0 -2.008404 -0.701396 -0.327907 5 8 0 -2.009206 0.474161 0.464912 6 8 0 0.943426 -0.438029 0.535653 7 8 0 1.852066 0.950876 -1.085722 8 8 0 0.051703 1.501594 0.578223 9 6 0 -1.015545 -1.615716 0.087920 10 6 0 -1.307078 -2.857414 -0.737792 11 1 0 -0.593305 -3.641204 -0.483759 12 1 0 -2.318963 -3.201934 -0.525540 13 1 0 -1.224724 -2.626302 -1.800513 14 6 0 -1.009635 -1.850765 1.584152 15 1 0 -1.971276 -2.284448 1.861896 16 1 0 -0.210680 -2.545025 1.847895 17 1 0 -0.869992 -0.916351 2.120715 18 6 0 3.051833 -1.018167 -0.560511 19 1 0 3.976850 -0.626255 -0.982457 20 1 0 3.277748 -1.665819 0.286829 21 1 0 2.506933 -1.565577 -1.326465 22 6 0 2.823153 0.894593 1.113549 23 1 0 2.920945 0.194419 1.945675 24 1 0 3.813726 1.250609 0.824722 25 1 0 2.206670 1.741127 1.403934 26 6 0 -1.048520 1.475208 -1.591377 27 1 0 -2.055833 1.435189 -2.007918 28 1 0 -0.544097 2.389663 -1.902410 29 1 0 -0.461270 0.633135 -1.940520 30 6 0 -1.792387 2.801489 0.446808 31 1 0 -1.933223 2.743503 1.525081 32 1 0 -1.160389 3.650708 0.195726 33 1 0 -2.759604 2.884722 -0.051083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421319 0.6078079 0.4262686 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9677574794 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9435020817 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740190444 A.U. after 12 cycles Convg = 0.8354D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021268 0.000000974 0.000036442 2 6 0.000021232 0.000020019 0.000004177 3 8 -0.000023832 -0.000006768 -0.000007625 4 8 -0.000009176 0.000046740 0.000033501 5 8 0.000064338 -0.000020492 -0.000053854 6 8 -0.000034853 -0.000019221 0.000021135 7 8 0.000005586 -0.000016398 0.000002549 8 8 -0.000049619 0.000000044 -0.000030124 9 6 -0.000013061 0.000008278 -0.000013917 10 6 -0.000009168 0.000007589 -0.000002613 11 1 -0.000003355 0.000000987 0.000001145 12 1 -0.000002271 0.000002627 -0.000002636 13 1 -0.000002382 0.000000506 0.000000631 14 6 -0.000017303 0.000001745 -0.000004101 15 1 0.000003014 0.000007350 -0.000003764 16 1 -0.000003483 0.000002630 0.000000695 17 1 -0.000001987 0.000010749 -0.000000505 18 6 0.000008566 -0.000018419 -0.000007961 19 1 -0.000009874 -0.000007355 0.000000391 20 1 -0.000002723 0.000003077 -0.000009000 21 1 0.000006746 -0.000001340 0.000001095 22 6 0.000018517 -0.000026204 0.000008910 23 1 0.000001383 0.000003425 -0.000009340 24 1 -0.000013972 -0.000011559 -0.000001406 25 1 -0.000007631 -0.000009044 0.000001861 26 6 0.000012545 -0.000011705 0.000015962 27 1 0.000000633 0.000008681 -0.000004063 28 1 0.000010282 0.000007180 0.000003338 29 1 0.000003004 0.000005921 0.000009614 30 6 0.000006588 -0.000015111 -0.000018831 31 1 -0.000002279 -0.000001015 0.000034048 32 1 0.000026243 0.000020550 -0.000002287 33 1 -0.000002978 0.000005559 -0.000003463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064338 RMS 0.000016636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17703 0.00050 0.00067 0.00112 0.00137 Eigenvalues --- 0.00180 0.00209 0.00270 0.00297 0.00361 Eigenvalues --- 0.00398 0.00469 0.00689 0.00699 0.00905 Eigenvalues --- 0.01177 0.01288 0.01399 0.01683 0.01963 Eigenvalues --- 0.02242 0.02855 0.03407 0.03994 0.04316 Eigenvalues --- 0.04754 0.05378 0.05404 0.05625 0.05716 Eigenvalues --- 0.05808 0.05997 0.06063 0.06477 0.06999 Eigenvalues --- 0.07441 0.08203 0.08928 0.09294 0.09441 Eigenvalues --- 0.10059 0.10417 0.10486 0.10568 0.10678 Eigenvalues --- 0.10939 0.11144 0.11778 0.12033 0.12528 Eigenvalues --- 0.12658 0.13602 0.14318 0.16601 0.18797 Eigenvalues --- 0.18835 0.19605 0.19987 0.21313 0.21831 Eigenvalues --- 0.22799 0.23662 0.28232 0.30237 0.33896 Eigenvalues --- 0.38012 0.42400 0.46230 0.47321 0.51867 Eigenvalues --- 0.55358 0.56136 0.60224 0.62158 0.63514 Eigenvalues --- 0.65828 0.69108 0.70605 0.76798 0.78785 Eigenvalues --- 0.80314 0.81012 0.83243 0.84218 0.85237 Eigenvalues --- 0.85930 0.86610 0.86931 0.88166 0.88869 Eigenvalues --- 0.89921 0.90373 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50549 -0.47819 -0.32201 -0.31766 0.26809 Y2 Z8 Y6 Z3 Z7 1 0.25358 0.20888 0.20699 0.12063 -0.11959 RFO step: Lambda0=2.634507196D-09 Lambda=-2.97815775D-07. Linear search not attempted -- option 19 set. TrRot= -0.000080 -0.000196 -0.000142 -0.000001 -0.000021 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91519 0.00002 0.00000 -0.00010 -0.00018 -1.91537 Y1 2.92624 0.00000 0.00000 -0.00014 -0.00034 2.92591 Z1 -0.07830 0.00004 0.00000 0.00000 -0.00018 -0.07849 X2 4.16044 0.00002 0.00000 -0.00003 -0.00010 4.16034 Y2 0.04900 0.00002 0.00000 -0.00025 -0.00045 0.04855 Z2 -0.28122 0.00000 0.00000 -0.00043 -0.00049 -0.28171 X3 0.28020 -0.00002 0.00000 0.00012 0.00005 0.28025 Y3 -2.25849 -0.00001 0.00000 -0.00130 -0.00150 -2.25999 Z3 -0.83530 -0.00001 0.00000 0.00014 0.00001 -0.83529 X4 -3.91502 -0.00001 0.00000 0.00050 0.00043 -3.91459 Y4 -1.05618 0.00005 0.00000 -0.00013 -0.00032 -1.05650 Z4 -0.61157 0.00003 0.00000 -0.00205 -0.00228 -0.61385 X5 -3.72785 0.00006 0.00000 -0.00058 -0.00068 -3.72853 Y5 1.13664 -0.00002 0.00000 -0.00032 -0.00051 1.13613 Z5 0.91687 -0.00005 0.00000 -0.00217 -0.00239 0.91447 X6 1.70279 -0.00003 0.00000 0.00022 0.00012 1.70291 Y6 -1.01473 -0.00002 0.00000 -0.00145 -0.00165 -1.01638 Z6 0.95844 0.00002 0.00000 0.00015 0.00004 0.95848 X7 3.58354 0.00001 0.00000 -0.00110 -0.00113 3.58241 Y7 1.51398 -0.00002 0.00000 -0.00046 -0.00066 1.51332 Z7 -2.09007 0.00000 0.00000 -0.00018 -0.00024 -2.09031 X8 0.30745 -0.00005 0.00000 -0.00085 -0.00095 0.30650 Y8 2.76826 0.00000 0.00000 -0.00125 -0.00144 2.76682 Z8 1.10981 -0.00003 0.00000 0.00079 0.00065 1.11046 X9 -2.16950 -0.00001 0.00000 -0.00031 -0.00040 -2.16990 Y9 -2.93505 0.00001 0.00000 -0.00014 -0.00033 -2.93538 Z9 0.12738 -0.00001 0.00000 -0.00016 -0.00035 0.12703 X10 -2.91778 -0.00001 0.00000 0.00001 -0.00005 -2.91783 Y10 -5.20889 0.00001 0.00000 -0.00139 -0.00158 -5.21048 Z10 -1.45815 0.00000 0.00000 0.00155 0.00134 -1.45680 X11 -1.68236 0.00000 0.00000 -0.00002 -0.00010 -1.68245 Y11 -6.79666 0.00000 0.00000 -0.00096 -0.00115 -6.79781 Z11 -1.01504 0.00000 0.00000 0.00329 0.00312 -1.01192 X12 -4.87002 0.00000 0.00000 -0.00007 -0.00014 -4.87016 Y12 -5.71610 0.00000 0.00000 -0.00115 -0.00133 -5.71744 Z12 -1.04259 0.00000 0.00000 0.00144 0.00120 -1.04139 X13 -2.75126 0.00000 0.00000 0.00061 0.00060 -2.75066 Y13 -4.75616 0.00000 0.00000 -0.00318 -0.00337 -4.75953 Z13 -3.46198 0.00000 0.00000 0.00119 0.00099 -3.46099 X14 -2.16116 -0.00002 0.00000 -0.00128 -0.00143 -2.16259 Y14 -3.42006 0.00000 0.00000 0.00227 0.00208 -3.41798 Z14 2.94814 0.00000 0.00000 0.00027 0.00008 2.94822 X15 -4.03041 0.00000 0.00000 -0.00161 -0.00178 -4.03218 Y15 -4.10439 0.00001 0.00000 0.00337 0.00318 -4.10120 Z15 3.48397 0.00000 0.00000 0.00029 0.00006 3.48403 X16 -0.75196 0.00000 0.00000 -0.00183 -0.00199 -0.75396 Y16 -4.85186 0.00000 0.00000 0.00228 0.00209 -4.84977 Z16 3.40995 0.00000 0.00000 0.00193 0.00177 3.41172 X17 -1.75008 0.00000 0.00000 -0.00101 -0.00118 -1.75126 Y17 -1.69495 0.00001 0.00000 0.00307 0.00287 -1.69207 Z17 3.98291 0.00000 0.00000 -0.00113 -0.00131 3.98160 X18 5.56691 0.00001 0.00000 0.00087 0.00081 5.56772 Y18 -2.38508 -0.00002 0.00000 0.00041 0.00020 -2.38488 Z18 -1.17657 -0.00001 0.00000 -0.00102 -0.00104 -1.17762 X19 7.35800 -0.00001 0.00000 0.00050 0.00046 7.35846 Y19 -1.77012 -0.00001 0.00000 0.00132 0.00111 -1.76901 Z19 -1.98508 0.00000 0.00000 -0.00107 -0.00106 -1.98614 X20 5.91567 0.00000 0.00000 0.00157 0.00147 5.91714 Y20 -3.66157 0.00000 0.00000 0.00032 0.00011 -3.66145 Z20 0.40238 -0.00001 0.00000 -0.00128 -0.00130 0.40108 X21 4.44411 0.00001 0.00000 0.00121 0.00118 4.44529 Y21 -3.31564 0.00000 0.00000 0.00015 -0.00005 -3.31569 Z21 -2.62533 0.00000 0.00000 -0.00112 -0.00116 -2.62649 X22 5.45120 0.00002 0.00000 -0.00010 -0.00022 5.45099 Y22 1.20545 -0.00003 0.00000 0.00005 -0.00016 1.20529 Z22 2.04128 0.00001 0.00000 -0.00066 -0.00068 2.04060 X23 5.55059 0.00000 0.00000 0.00434 0.00419 5.55477 Y23 -0.15086 0.00000 0.00000 -0.00125 -0.00145 -0.15232 Z23 3.59309 -0.00001 0.00000 -0.00207 -0.00210 3.59099 X24 7.36336 -0.00001 0.00000 -0.00185 -0.00196 7.36140 Y24 1.73954 -0.00001 0.00000 0.00457 0.00436 1.74390 Z24 1.48183 0.00000 0.00000 -0.00244 -0.00243 1.47941 X25 4.41974 -0.00001 0.00000 -0.00306 -0.00319 4.41655 Y25 2.88217 -0.00001 0.00000 -0.00260 -0.00281 2.87936 Z25 2.62617 0.00000 0.00000 0.00197 0.00192 2.62809 X26 -1.81496 0.00001 0.00000 0.00151 0.00150 -1.81346 Y26 2.93909 -0.00001 0.00000 0.00161 0.00142 2.94051 Z26 -2.96462 0.00002 0.00000 0.00018 0.00000 -2.96462 X27 -3.72732 0.00000 0.00000 0.00205 0.00205 -3.72527 Y27 3.02223 0.00001 0.00000 0.00294 0.00275 3.02498 Z27 -3.72933 0.00000 0.00000 -0.00109 -0.00131 -3.73064 X28 -0.73747 0.00001 0.00000 0.00267 0.00268 -0.73479 Y28 4.59678 0.00001 0.00000 0.00152 0.00133 4.59811 Z28 -3.54029 0.00000 0.00000 0.00195 0.00180 -3.53849 X29 -0.83916 0.00000 0.00000 0.00144 0.00144 -0.83772 Y29 1.27666 0.00001 0.00000 0.00165 0.00146 1.27811 Z29 -3.65973 0.00001 0.00000 0.00006 -0.00010 -3.65983 X30 -2.97934 0.00001 0.00000 -0.00029 -0.00038 -2.97973 Y30 5.48989 -0.00002 0.00000 -0.00068 -0.00087 5.48902 Z30 0.93795 -0.00002 0.00000 0.00130 0.00110 0.93905 X31 -3.23039 0.00000 0.00000 -0.00244 -0.00257 -3.23296 Y31 5.37142 0.00000 0.00000 -0.00268 -0.00287 5.36855 Z31 2.97701 0.00003 0.00000 0.00107 0.00085 2.97786 X32 -1.66978 0.00003 0.00000 0.00088 0.00080 -1.66898 Y32 7.00441 0.00002 0.00000 -0.00066 -0.00085 7.00356 Z32 0.47091 0.00000 0.00000 0.00416 0.00398 0.47490 X33 -4.79986 0.00000 0.00000 0.00072 0.00065 -4.79921 Y33 5.80162 0.00001 0.00000 0.00091 0.00073 5.80235 Z33 0.02181 0.00000 0.00000 -0.00025 -0.00049 0.02132 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004356 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-1.518222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013570 1.548323 -0.041534 2 6 0 2.201559 0.025692 -0.149073 3 8 0 0.148303 -1.195935 -0.442017 4 8 0 -2.071512 -0.559077 -0.324838 5 8 0 -1.973055 0.601213 0.483919 6 8 0 0.901140 -0.537844 0.507207 7 8 0 1.895731 0.800816 -1.106144 8 8 0 0.162193 1.464137 0.587631 9 6 0 -1.148262 -1.553336 0.067222 10 6 0 -1.544052 -2.757266 -0.770907 11 1 0 -0.890316 -3.597246 -0.535484 12 1 0 -2.577179 -3.025538 -0.551080 13 1 0 -1.455588 -2.518636 -1.831475 14 6 0 -1.144395 -1.808718 1.560131 15 1 0 -2.133740 -2.170263 1.843668 16 1 0 -0.398976 -2.566389 1.805402 17 1 0 -0.926727 -0.895406 2.106970 18 6 0 2.946309 -1.262022 -0.623168 19 1 0 3.893931 -0.936117 -1.051021 20 1 0 3.131218 -1.937556 0.212241 21 1 0 2.352346 -1.754588 -1.389878 22 6 0 2.884537 0.637812 1.079837 23 1 0 2.939460 -0.080603 1.900273 24 1 0 3.895484 0.922830 0.782869 25 1 0 2.337136 1.523693 1.390725 26 6 0 -0.959642 1.556049 -1.568811 27 1 0 -1.971327 1.600751 -1.974168 28 1 0 -0.388835 2.433214 -1.872488 29 1 0 -0.443301 0.676348 -1.936698 30 6 0 -1.576804 2.904665 0.496923 31 1 0 -1.710810 2.840913 1.575817 32 1 0 -0.883187 3.706127 0.251305 33 1 0 -2.539632 3.070470 0.011283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.559076 0.000000 3 O 3.006873 2.407083 0.000000 4 O 2.375003 4.316478 2.312336 0.000000 5 O 1.446973 4.261373 2.930402 1.417764 0.000000 6 O 2.884324 1.561847 1.378721 3.086974 3.091761 7 O 3.186879 1.268989 2.735248 4.266001 4.187559 8 O 1.336171 2.602090 2.852429 3.148878 2.305358 9 C 3.106487 3.709638 1.438103 1.412322 2.344356 10 C 4.399034 4.707561 2.325939 2.304176 3.610819 11 H 5.170692 4.778565 2.617969 3.266506 4.454050 12 H 4.860527 5.684008 3.284447 2.527907 3.819622 13 H 4.465358 4.762227 2.500519 2.547389 3.919474 14 C 3.721851 4.181129 2.460725 2.444229 2.766347 15 H 4.317018 5.252432 3.373632 2.702259 3.091248 16 H 4.551896 4.159524 2.688597 3.371142 3.775943 17 H 3.255061 3.965390 2.782686 2.708752 2.443147 18 C 4.890499 1.561290 2.804642 5.075594 5.375633 19 H 5.592412 2.145393 3.803698 6.021296 6.256273 20 H 5.421718 2.202080 3.142585 5.408979 5.707255 21 H 4.904757 2.175254 2.463400 4.704686 5.269725 22 C 4.157132 1.533418 3.628449 5.288485 4.894146 23 H 4.695792 2.180737 3.810623 5.503625 5.157881 24 H 5.016941 2.131374 4.475587 6.247248 5.884944 25 H 3.644064 2.152525 3.942880 5.168874 4.500112 26 C 1.528248 3.788250 3.173424 2.693972 2.480407 27 H 2.157573 4.819208 3.829069 2.719409 2.653539 28 H 2.127373 3.934014 3.937700 3.765691 3.379147 29 H 2.162682 3.257950 2.467693 2.602968 2.864468 30 C 1.564235 4.793936 4.546705 3.594097 2.337322 31 H 2.184664 5.119311 4.880994 3.911844 2.505448 32 H 2.181483 4.818875 5.057161 4.464977 3.298850 33 H 2.156058 5.636956 5.062873 3.675014 2.577135 6 7 8 9 10 6 O 0.000000 7 O 2.320371 0.000000 8 O 2.135518 2.512772 0.000000 9 C 2.329132 4.023023 3.330655 0.000000 10 C 3.540956 4.960287 4.751541 1.519394 0.000000 11 H 3.695465 5.237429 5.290251 2.146475 1.090119 12 H 4.405371 5.912360 5.381264 2.142774 1.089791 13 H 3.866152 4.772442 4.932724 2.152046 1.090677 14 C 2.628304 4.812594 3.655750 1.514600 2.548177 15 H 3.696135 5.810795 4.478593 2.123093 2.743776 16 H 2.736898 5.008079 4.247707 2.146852 2.825774 17 H 2.455237 4.600819 3.010246 2.154651 3.482784 18 C 2.446405 2.364801 4.080353 4.162572 4.735073 19 H 3.397571 2.648165 4.729933 5.201454 5.741663 20 H 2.649424 3.280739 4.530734 4.299140 4.847334 21 H 2.680559 2.611339 4.366635 3.797090 4.070676 22 C 2.375697 2.404750 2.887255 4.699999 5.879134 23 H 2.510867 3.302243 3.438381 4.715770 5.865288 24 H 3.343001 2.753592 3.777380 5.664179 6.748769 25 H 2.663198 2.636616 2.319242 4.834022 6.169512 26 C 3.486653 2.989581 2.432530 3.518588 4.425255 27 H 4.356820 4.043205 3.336673 3.846164 4.541225 28 H 4.019224 2.910541 2.700912 4.497976 5.430386 29 H 3.042113 2.485233 2.712834 3.079636 3.789516 30 C 4.241601 4.365147 2.259969 4.499119 5.802235 31 H 4.402296 4.935793 2.525899 4.679930 6.072441 32 H 4.610921 4.243334 2.496488 5.269355 6.577014 33 H 5.010467 5.106116 3.195675 4.828936 5.963683 11 12 13 14 15 11 H 0.000000 12 H 1.781179 0.000000 13 H 1.778348 1.776042 0.000000 14 C 2.766765 2.826789 3.479054 0.000000 15 H 3.040189 2.581269 3.753389 1.090831 0.000000 16 H 2.604579 3.241665 3.787556 1.090812 1.779827 17 H 3.779395 3.785061 4.292542 1.086532 1.775238 18 C 4.492288 5.798629 4.734530 4.668996 5.719884 19 H 5.498764 6.818422 5.633012 5.741452 6.799643 20 H 4.414340 5.861071 5.055019 4.484894 5.516837 21 H 3.826256 5.159371 3.908853 4.575224 5.545590 22 C 5.898686 6.775719 6.105374 4.737983 5.801019 23 H 5.741679 6.716776 6.259904 4.447466 5.487007 24 H 6.713645 7.698337 6.878405 5.784970 6.858867 25 H 6.352223 6.972560 6.411532 4.822314 5.817147 26 C 5.256331 4.964186 4.113151 4.598486 5.187381 27 H 5.500688 4.877990 4.153998 4.979916 5.368686 28 H 6.197217 6.027681 5.065615 5.508877 6.168184 29 H 4.519605 4.491919 3.353166 4.346826 5.025131 30 C 6.619061 6.104619 5.903247 4.851120 5.280037 31 H 6.825005 6.299963 6.356063 4.684030 5.036119 32 H 7.345634 6.987757 6.588876 5.674043 6.215421 33 H 6.890401 6.122008 5.984063 5.305855 5.566656 16 17 18 19 20 16 H 0.000000 17 H 1.778102 0.000000 18 C 4.334773 4.752732 0.000000 19 H 5.407956 5.763098 1.089614 0.000000 20 H 3.923756 4.598151 1.090159 1.783379 0.000000 21 H 4.294020 4.870160 1.087776 1.777977 1.790783 22 C 4.644869 4.234559 2.552139 2.834905 2.728754 23 H 4.163327 3.956517 2.786315 3.217616 2.516843 24 H 5.626954 5.320991 2.766126 2.611291 3.015216 25 H 4.938323 4.125269 3.490998 3.799526 3.741609 26 C 5.356693 4.418380 4.908382 5.480526 5.666795 27 H 5.841446 4.896701 5.848403 6.456714 6.583007 28 H 6.206690 5.215853 5.132130 5.510833 5.986694 29 H 4.951830 4.365245 4.119720 4.711268 4.922156 30 C 5.747332 4.177965 6.250955 6.861245 6.759706 31 H 5.568889 3.854476 6.584707 7.251162 6.938180 32 H 6.480288 4.961803 6.333423 6.787292 6.925903 33 H 6.290902 4.766711 7.019157 7.653232 7.568306 21 22 23 24 25 21 H 0.000000 22 C 3.479411 0.000000 23 H 3.737917 1.091902 0.000000 24 H 3.777654 1.091531 1.780295 0.000000 25 H 4.298733 1.086777 1.787791 1.777351 0.000000 26 C 4.686320 4.757753 5.469567 5.431723 4.430422 27 H 5.503985 5.816668 6.477196 6.517692 5.467293 28 H 5.028387 4.759691 5.624104 5.261898 4.348184 29 H 3.744877 4.491712 5.170917 5.126583 4.418208 30 C 6.380194 5.038053 5.592661 5.827124 4.245573 31 H 6.813458 5.120241 5.501412 5.978156 4.260891 32 H 6.556032 4.929175 5.627703 5.555628 4.053612 33 H 7.012552 6.039970 6.596816 6.827768 5.298890 26 27 28 29 30 26 C 0.000000 27 H 1.090789 0.000000 28 H 1.089705 1.790981 0.000000 29 H 1.084354 1.786278 1.758882 0.000000 30 C 2.543012 2.821724 2.692145 3.488945 0.000000 31 H 3.479054 3.769385 3.715460 4.316212 1.089052 32 H 2.818067 3.251059 2.524913 3.763033 1.088014 33 H 2.699358 2.534770 2.929268 3.731093 1.091043 31 32 33 31 H 0.000000 32 H 1.785466 0.000000 33 H 1.785332 1.790385 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119677 1.485237 -0.064922 2 6 0 2.204583 0.214831 -0.113764 3 8 0 0.255659 -1.166048 -0.411952 4 8 0 -2.008014 -0.701459 -0.329227 5 8 0 -2.009551 0.473980 0.463486 6 8 0 0.943558 -0.438644 0.535967 7 8 0 1.851670 0.950711 -1.085498 8 8 0 0.051179 1.501015 0.578661 9 6 0 -1.015629 -1.615750 0.087785 10 6 0 -1.306776 -2.858124 -0.737016 11 1 0 -0.593058 -3.641637 -0.481924 12 1 0 -2.318731 -3.202550 -0.524972 13 1 0 -1.223866 -2.627963 -1.799903 14 6 0 -1.010560 -1.849515 1.584227 15 1 0 -1.972450 -2.282659 1.861834 16 1 0 -0.211923 -2.543740 1.848996 17 1 0 -0.870918 -0.914658 2.120037 18 6 0 3.052436 -1.017737 -0.560472 19 1 0 3.977275 -0.625338 -0.982319 20 1 0 3.278615 -1.665373 0.286792 21 1 0 2.507868 -1.565316 -1.326541 22 6 0 2.822921 0.894842 1.113678 23 1 0 2.923012 0.194186 1.945130 24 1 0 3.812427 1.253184 0.824008 25 1 0 2.204886 1.739860 1.405331 26 6 0 -1.047565 1.476117 -1.591441 27 1 0 -2.054573 1.436761 -2.008821 28 1 0 -0.542524 2.390594 -1.901478 29 1 0 -0.460266 0.634070 -1.940525 30 6 0 -1.792673 2.801162 0.447182 31 1 0 -1.934726 2.742063 1.525311 32 1 0 -1.160068 3.650479 0.197692 33 1 0 -2.759335 2.885213 -0.051691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421445 0.6077986 0.4262628 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9710716278 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9468161976 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740190497 A.U. after 12 cycles Convg = 0.7176D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002838 0.000006415 -0.000026634 2 6 -0.000005652 -0.000023500 -0.000004716 3 8 0.000006412 0.000004732 0.000002167 4 8 0.000000017 -0.000016206 -0.000029596 5 8 -0.000040710 0.000032230 0.000042265 6 8 0.000012064 0.000004227 -0.000012825 7 8 0.000003942 -0.000002152 0.000009127 8 8 0.000057260 -0.000000609 0.000027066 9 6 -0.000000394 0.000000396 0.000005056 10 6 -0.000009538 0.000005538 -0.000006962 11 1 -0.000010692 0.000005050 -0.000003319 12 1 -0.000007004 0.000005471 -0.000002004 13 1 -0.000004465 0.000003419 0.000002065 14 6 -0.000000917 0.000006548 -0.000003162 15 1 -0.000014405 -0.000001322 0.000002273 16 1 -0.000004283 -0.000002759 -0.000001632 17 1 -0.000004168 -0.000007172 -0.000001117 18 6 -0.000013701 -0.000008897 0.000000602 19 1 0.000000121 -0.000003640 -0.000002197 20 1 -0.000002750 -0.000003659 -0.000005582 21 1 -0.000002441 0.000001675 0.000002041 22 6 0.000010184 -0.000002228 0.000020606 23 1 0.000000439 0.000010034 -0.000011257 24 1 -0.000024670 -0.000013892 0.000011349 25 1 0.000013648 -0.000026711 -0.000004087 26 6 0.000006853 0.000018049 -0.000010983 27 1 0.000007817 0.000001049 0.000003436 28 1 0.000001033 -0.000004897 -0.000000865 29 1 0.000002169 -0.000001000 -0.000004040 30 6 0.000016179 0.000017485 0.000014219 31 1 0.000007855 0.000004061 -0.000016662 32 1 -0.000005714 -0.000009793 0.000002850 33 1 0.000008349 0.000002057 0.000002519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057260 RMS 0.000013198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17704 0.00059 0.00080 0.00115 0.00136 Eigenvalues --- 0.00177 0.00204 0.00268 0.00293 0.00359 Eigenvalues --- 0.00397 0.00464 0.00687 0.00699 0.00905 Eigenvalues --- 0.01176 0.01289 0.01400 0.01684 0.01966 Eigenvalues --- 0.02250 0.02857 0.03410 0.03998 0.04316 Eigenvalues --- 0.04756 0.05379 0.05405 0.05625 0.05718 Eigenvalues --- 0.05809 0.05997 0.06063 0.06478 0.06999 Eigenvalues --- 0.07441 0.08203 0.08928 0.09295 0.09441 Eigenvalues --- 0.10059 0.10417 0.10487 0.10569 0.10678 Eigenvalues --- 0.10939 0.11145 0.11778 0.12033 0.12528 Eigenvalues --- 0.12658 0.13603 0.14318 0.16600 0.18797 Eigenvalues --- 0.18838 0.19606 0.19987 0.21316 0.21835 Eigenvalues --- 0.22802 0.23666 0.28242 0.30236 0.33898 Eigenvalues --- 0.38013 0.42400 0.46232 0.47323 0.51867 Eigenvalues --- 0.55363 0.56141 0.60225 0.62163 0.63515 Eigenvalues --- 0.65829 0.69102 0.70605 0.76802 0.78786 Eigenvalues --- 0.80313 0.81014 0.83243 0.84218 0.85237 Eigenvalues --- 0.85928 0.86610 0.86930 0.88166 0.88868 Eigenvalues --- 0.89921 0.90373 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50551 -0.47832 -0.32190 -0.31747 0.26824 Y2 Z8 Y6 Z3 Z7 1 0.25380 0.20889 0.20726 0.12061 -0.11905 RFO step: Lambda0=3.577847879D-10 Lambda=-1.03501613D-07. Linear search not attempted -- option 19 set. TrRot= 0.000006 0.000078 0.000100 0.000005 -0.000005 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91537 0.00000 0.00000 0.00019 0.00017 -1.91520 Y1 2.92591 0.00001 0.00000 -0.00017 -0.00011 2.92580 Z1 -0.07849 -0.00003 0.00000 -0.00018 -0.00009 -0.07858 X2 4.16034 -0.00001 0.00000 0.00022 0.00023 4.16058 Y2 0.04855 -0.00002 0.00000 0.00053 0.00065 0.04920 Z2 -0.28171 0.00000 0.00000 0.00021 0.00033 -0.28137 X3 0.28025 0.00001 0.00000 -0.00002 0.00001 0.28026 Y3 -2.25999 0.00000 0.00000 -0.00004 0.00004 -2.25995 Z3 -0.83529 0.00000 0.00000 0.00035 0.00045 -0.83484 X4 -3.91459 0.00000 0.00000 -0.00011 -0.00009 -3.91468 Y4 -1.05650 -0.00002 0.00000 -0.00012 -0.00007 -1.05658 Z4 -0.61385 -0.00003 0.00000 0.00038 0.00046 -0.61339 X5 -3.72853 -0.00004 0.00000 -0.00015 -0.00016 -3.72870 Y5 1.13613 0.00003 0.00000 0.00018 0.00022 1.13635 Z5 0.91447 0.00004 0.00000 0.00023 0.00031 0.91478 X6 1.70291 0.00001 0.00000 -0.00013 -0.00012 1.70279 Y6 -1.01638 0.00000 0.00000 0.00028 0.00037 -1.01601 Z6 0.95848 -0.00001 0.00000 0.00015 0.00026 0.95874 X7 3.58241 0.00000 0.00000 0.00002 0.00002 3.58244 Y7 1.51332 0.00000 0.00000 0.00157 0.00168 1.51501 Z7 -2.09031 0.00001 0.00000 0.00113 0.00125 -2.08906 X8 0.30650 0.00006 0.00000 0.00017 0.00015 0.30665 Y8 2.76682 0.00000 0.00000 0.00004 0.00012 2.76694 Z8 1.11046 0.00003 0.00000 0.00018 0.00028 1.11074 X9 -2.16990 0.00000 0.00000 -0.00005 -0.00001 -2.16991 Y9 -2.93538 0.00000 0.00000 -0.00009 -0.00003 -2.93541 Z9 0.12703 0.00001 0.00000 0.00037 0.00046 0.12749 X10 -2.91783 -0.00001 0.00000 -0.00022 -0.00016 -2.91799 Y10 -5.21048 0.00001 0.00000 0.00008 0.00013 -5.21034 Z10 -1.45680 -0.00001 0.00000 0.00019 0.00028 -1.45653 X11 -1.68245 -0.00001 0.00000 -0.00052 -0.00044 -1.68290 Y11 -6.79781 0.00001 0.00000 -0.00013 -0.00007 -6.79788 Z11 -1.01192 0.00000 0.00000 0.00013 0.00022 -1.01170 X12 -4.87016 -0.00001 0.00000 -0.00033 -0.00027 -4.87043 Y12 -5.71744 0.00001 0.00000 0.00039 0.00042 -5.71702 Z12 -1.04139 0.00000 0.00000 0.00007 0.00014 -1.04125 X13 -2.75066 0.00000 0.00000 -0.00008 -0.00001 -2.75067 Y13 -4.75953 0.00000 0.00000 0.00022 0.00027 -4.75926 Z13 -3.46099 0.00000 0.00000 0.00025 0.00034 -3.46065 X14 -2.16259 0.00000 0.00000 -0.00012 -0.00010 -2.16269 Y14 -3.41798 0.00001 0.00000 -0.00036 -0.00030 -3.41828 Z14 2.94822 0.00000 0.00000 0.00031 0.00040 2.94862 X15 -4.03218 -0.00001 0.00000 -0.00021 -0.00019 -4.03237 Y15 -4.10120 0.00000 0.00000 -0.00033 -0.00029 -4.10149 Z15 3.48403 0.00000 0.00000 0.00022 0.00030 3.48432 X16 -0.75396 0.00000 0.00000 -0.00022 -0.00018 -0.75414 Y16 -4.84977 0.00000 0.00000 -0.00051 -0.00044 -4.85021 Z16 3.41172 0.00000 0.00000 0.00018 0.00028 3.41199 X17 -1.75126 0.00000 0.00000 -0.00009 -0.00009 -1.75135 Y17 -1.69207 -0.00001 0.00000 -0.00052 -0.00046 -1.69253 Z17 3.98160 0.00000 0.00000 0.00053 0.00062 3.98222 X18 5.56772 -0.00001 0.00000 -0.00034 -0.00030 5.56742 Y18 -2.38488 -0.00001 0.00000 0.00096 0.00109 -2.38379 Z18 -1.17762 0.00000 0.00000 -0.00131 -0.00118 -1.17879 X19 7.35846 0.00000 0.00000 -0.00027 -0.00024 7.35823 Y19 -1.76901 0.00000 0.00000 0.00113 0.00128 -1.76773 Z19 -1.98614 0.00000 0.00000 -0.00105 -0.00091 -1.98706 X20 5.91714 0.00000 0.00000 -0.00042 -0.00038 5.91676 Y20 -3.66145 0.00000 0.00000 -0.00022 -0.00009 -3.66154 Z20 0.40108 -0.00001 0.00000 -0.00226 -0.00213 0.39895 X21 4.44529 0.00000 0.00000 -0.00056 -0.00051 4.44478 Y21 -3.31569 0.00000 0.00000 0.00213 0.00225 -3.31344 Z21 -2.62649 0.00000 0.00000 -0.00186 -0.00173 -2.62822 X22 5.45099 0.00001 0.00000 0.00019 0.00018 5.45116 Y22 1.20529 0.00000 0.00000 -0.00081 -0.00068 1.20461 Z22 2.04060 0.00002 0.00000 0.00088 0.00100 2.04160 X23 5.55477 0.00000 0.00000 0.00049 0.00048 5.55525 Y23 -0.15232 0.00001 0.00000 -0.00176 -0.00163 -0.15395 Z23 3.59099 -0.00001 0.00000 -0.00003 0.00010 3.59110 X24 7.36140 -0.00002 0.00000 0.00006 0.00004 7.36144 Y24 1.74390 -0.00001 0.00000 -0.00017 -0.00002 1.74388 Z24 1.47941 0.00001 0.00000 0.00121 0.00135 1.48076 X25 4.41655 0.00001 0.00000 0.00008 0.00005 4.41660 Y25 2.87936 -0.00003 0.00000 -0.00136 -0.00124 2.87812 Z25 2.62809 0.00000 0.00000 0.00207 0.00219 2.63028 X26 -1.81346 0.00001 0.00000 0.00027 0.00026 -1.81320 Y26 2.94051 0.00002 0.00000 -0.00096 -0.00090 2.93961 Z26 -2.96462 -0.00001 0.00000 -0.00023 -0.00014 -2.96476 X27 -3.72527 0.00001 0.00000 0.00022 0.00022 -3.72505 Y27 3.02498 0.00000 0.00000 -0.00148 -0.00144 3.02355 Z27 -3.73064 0.00000 0.00000 -0.00011 -0.00003 -3.73067 X28 -0.73479 0.00000 0.00000 -0.00002 -0.00004 -0.73483 Y28 4.59811 0.00000 0.00000 -0.00101 -0.00094 4.59717 Z28 -3.53849 0.00000 0.00000 -0.00079 -0.00070 -3.53919 X29 -0.83772 0.00000 0.00000 0.00042 0.00043 -0.83729 Y29 1.27811 0.00000 0.00000 -0.00103 -0.00096 1.27715 Z29 -3.65983 0.00000 0.00000 0.00017 0.00027 -3.65956 X30 -2.97973 0.00002 0.00000 0.00032 0.00027 -2.97946 Y30 5.48902 0.00002 0.00000 0.00018 0.00023 5.48925 Z30 0.93905 0.00001 0.00000 -0.00101 -0.00093 0.93812 X31 -3.23296 0.00001 0.00000 0.00056 0.00050 -3.23246 Y31 5.36855 0.00000 0.00000 0.00101 0.00105 5.36960 Z31 2.97786 -0.00002 0.00000 -0.00099 -0.00091 2.97695 X32 -1.66898 -0.00001 0.00000 0.00019 0.00013 -1.66885 Y32 7.00356 -0.00001 0.00000 -0.00002 0.00005 7.00361 Z32 0.47490 0.00000 0.00000 -0.00179 -0.00169 0.47320 X33 -4.79921 0.00001 0.00000 0.00021 0.00016 -4.79905 Y33 5.80235 0.00000 0.00000 -0.00024 -0.00021 5.80214 Z33 0.02132 0.00000 0.00000 -0.00092 -0.00085 0.02047 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002251 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-4.097628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013480 1.548265 -0.041584 2 6 0 2.201682 0.026036 -0.148896 3 8 0 0.148308 -1.195913 -0.441778 4 8 0 -2.071559 -0.559117 -0.324593 5 8 0 -1.973142 0.601332 0.484083 6 8 0 0.901075 -0.537647 0.507345 7 8 0 1.895744 0.801708 -1.105481 8 8 0 0.162270 1.464200 0.587779 9 6 0 -1.148269 -1.553352 0.067463 10 6 0 -1.544134 -2.757195 -0.770761 11 1 0 -0.890550 -3.597282 -0.535370 12 1 0 -2.577319 -3.025315 -0.551006 13 1 0 -1.455593 -2.518491 -1.831296 14 6 0 -1.144447 -1.808876 1.560343 15 1 0 -2.133839 -2.170417 1.843825 16 1 0 -0.399074 -2.566619 1.805549 17 1 0 -0.926772 -0.895648 2.107300 18 6 0 2.946149 -1.261447 -0.623791 19 1 0 3.893806 -0.935441 -1.051504 20 1 0 3.131016 -1.937603 0.211113 21 1 0 2.352077 -1.753397 -1.390796 22 6 0 2.884630 0.637452 1.080369 23 1 0 2.939714 -0.081468 1.900327 24 1 0 3.895506 0.922820 0.783584 25 1 0 2.337162 1.523038 1.391884 26 6 0 -0.959503 1.555574 -1.568883 27 1 0 -1.971213 1.599991 -1.974185 28 1 0 -0.388857 2.432719 -1.872857 29 1 0 -0.443073 0.675838 -1.936557 30 6 0 -1.576663 2.904785 0.496431 31 1 0 -1.710547 2.841471 1.575336 32 1 0 -0.883119 3.706151 0.250409 33 1 0 -2.539546 3.070361 0.010834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.558927 0.000000 3 O 3.006729 2.407339 0.000000 4 O 2.375012 4.316695 2.312370 0.000000 5 O 1.447052 4.261546 2.930505 1.417845 0.000000 6 O 2.884072 1.562040 1.378697 3.086930 3.091753 7 O 3.186348 1.268984 2.735786 4.266278 4.187498 8 O 1.336245 2.601962 2.852435 3.149004 2.305488 9 C 3.106459 3.709912 1.438124 1.412330 2.344494 10 C 4.398895 4.707890 2.325982 2.304082 3.610870 11 H 5.170647 4.779090 2.618122 3.266445 4.454172 12 H 4.860323 5.684302 3.284462 2.527685 3.819556 13 H 4.465091 4.762431 2.500495 2.547295 3.919455 14 C 3.722058 4.181504 2.460778 2.444262 2.766617 15 H 4.317241 5.252817 3.373698 2.702259 3.091490 16 H 4.552106 4.160005 2.688669 3.371169 3.776225 17 H 3.255446 3.965747 2.782760 2.708855 2.443495 18 C 4.890001 1.561208 2.804521 5.075449 5.375570 19 H 5.591975 2.145326 3.803730 6.021262 6.256259 20 H 5.421437 2.202078 3.142119 5.408696 5.707287 21 H 4.903908 2.175159 2.463335 4.704429 5.269481 22 C 4.157357 1.533408 3.628445 5.288620 4.894365 23 H 4.696252 2.180725 3.810431 5.503751 5.158305 24 H 5.016994 2.131380 4.475716 6.247404 5.885073 25 H 3.644484 2.152527 3.942853 5.168992 4.500263 26 C 1.528271 3.788000 3.173058 2.693853 2.480466 27 H 2.157517 4.818928 3.828541 2.719002 2.653377 28 H 2.127434 3.933834 3.937449 3.765593 3.379216 29 H 2.162734 3.257714 2.467296 2.602981 2.864640 30 C 1.564220 4.793698 4.546591 3.594109 2.337358 31 H 2.184654 5.119100 4.881041 3.912040 2.505596 32 H 2.181450 4.818577 5.056995 4.464921 3.298887 33 H 2.156015 5.636725 5.062659 3.674865 2.576991 6 7 8 9 10 6 O 0.000000 7 O 2.320441 0.000000 8 O 2.135344 2.512163 0.000000 9 C 2.329155 4.023447 3.330745 0.000000 10 C 3.541044 4.960906 4.751592 1.519396 0.000000 11 H 3.695746 5.238280 5.290416 2.146503 1.090104 12 H 4.405431 5.912854 5.381257 2.142746 1.089794 13 H 3.866118 4.773048 4.932670 2.152028 1.090667 14 C 2.628495 4.812955 3.656011 1.514595 2.548157 15 H 3.696325 5.811151 4.478863 2.123106 2.743742 16 H 2.737233 5.008584 4.248008 2.146846 2.825749 17 H 2.455412 4.601041 3.010621 2.154663 3.482776 18 C 2.446566 2.364738 4.080078 4.162608 4.735136 19 H 3.397748 2.648178 4.729681 5.201579 5.741846 20 H 2.649578 3.280722 4.530739 4.298903 4.846941 21 H 2.680745 2.611169 4.366113 3.797230 4.070936 22 C 2.375648 2.404749 2.887456 4.699987 5.879138 23 H 2.510886 3.302235 3.438905 4.715659 5.865077 24 H 3.343036 2.753595 3.777365 5.664268 6.748940 25 H 2.662927 2.636665 2.319526 4.833891 6.169432 26 C 3.486266 2.989230 2.432677 3.518335 4.424790 27 H 4.356321 4.042928 3.336743 3.845665 4.540452 28 H 4.019000 2.910063 2.701203 4.497812 5.429962 29 H 3.041700 2.485276 2.712974 3.079397 3.789081 30 C 4.241421 4.364250 2.259982 4.499170 5.802142 31 H 4.402228 4.934851 2.525784 4.680204 6.072638 32 H 4.610769 4.242206 2.496598 5.269359 6.576821 33 H 5.010202 5.105365 3.195689 4.828828 5.963401 11 12 13 14 15 11 H 0.000000 12 H 1.781174 0.000000 13 H 1.778339 1.776030 0.000000 14 C 2.766744 2.826772 3.479020 0.000000 15 H 3.040112 2.581228 3.753356 1.090858 0.000000 16 H 2.604557 3.241683 3.787505 1.090818 1.779846 17 H 3.779397 3.785020 4.292529 1.086522 1.775237 18 C 4.492684 5.798727 4.734297 4.669379 5.720283 19 H 5.499260 6.818617 5.632956 5.741832 6.800045 20 H 4.414155 5.860805 5.054290 4.485151 5.517124 21 H 3.827048 5.159648 3.908678 4.575804 5.546181 22 C 5.898777 6.775702 6.105351 4.737970 5.801037 23 H 5.741472 6.716616 6.259618 4.447460 5.487062 24 H 6.713963 7.698465 6.878552 5.785036 6.858953 25 H 6.352174 6.972407 6.411539 4.821995 5.816848 26 C 5.255933 4.963662 4.112538 4.598454 5.187355 27 H 5.499971 4.877116 4.153092 4.979639 5.368391 28 H 6.196893 6.027171 5.064991 5.508984 6.168269 29 H 4.519195 4.491469 3.352613 4.346728 5.025052 30 C 6.619082 6.104468 5.902956 4.851527 5.280492 31 H 6.825322 6.300143 6.356047 4.684700 5.036892 32 H 7.345586 6.987504 6.588428 5.674481 6.215893 33 H 6.890210 6.121630 5.983616 5.306056 5.566885 16 17 18 19 20 16 H 0.000000 17 H 1.778107 0.000000 18 C 4.335399 4.753124 0.000000 19 H 5.408541 5.763471 1.089620 0.000000 20 H 3.924210 4.598570 1.090150 1.783362 0.000000 21 H 4.294972 4.870653 1.087765 1.777948 1.790751 22 C 4.644854 4.234592 2.552207 2.835015 2.728959 23 H 4.163228 3.956696 2.786317 3.217587 2.516998 24 H 5.627078 5.321035 2.766406 2.611644 3.015657 25 H 4.937955 4.124940 3.491012 3.799658 3.741719 26 C 5.356617 4.418584 4.907436 5.479730 5.665953 27 H 5.841118 4.896692 5.847380 6.455866 6.582009 28 H 6.206783 5.216227 5.131208 5.510020 5.985996 29 H 4.951649 4.365354 4.118648 4.710420 4.921044 30 C 5.747762 4.178582 6.250458 6.860720 6.759614 31 H 5.569596 3.855301 6.584445 7.250801 6.938399 32 H 6.480772 4.962510 6.332815 6.786631 6.925805 33 H 6.291118 4.767120 7.018558 7.652648 7.568031 21 22 23 24 25 21 H 0.000000 22 C 3.479429 0.000000 23 H 3.737934 1.091884 0.000000 24 H 3.777862 1.091506 1.780237 0.000000 25 H 4.298669 1.086750 1.787742 1.777280 0.000000 26 C 4.684823 4.758030 5.469846 5.431906 4.431163 27 H 5.502399 5.816872 6.477373 6.517841 5.467947 28 H 5.026795 4.760277 5.624716 5.262342 4.349394 29 H 3.743247 4.491873 5.170922 5.126738 4.418821 30 C 6.379286 5.038345 5.593415 5.827116 4.246068 31 H 6.812904 5.120385 5.502192 5.977953 4.260970 32 H 6.554899 4.929673 5.628706 5.555760 4.054523 33 H 7.011504 6.040251 6.597461 6.827809 5.299414 26 27 28 29 30 26 C 0.000000 27 H 1.090779 0.000000 28 H 1.089689 1.790965 0.000000 29 H 1.084352 1.786250 1.758871 0.000000 30 C 2.542987 2.821720 2.692073 3.488935 0.000000 31 H 3.479039 3.769393 3.715371 4.316231 1.089022 32 H 2.817914 3.250950 2.524714 3.762879 1.087988 33 H 2.699375 2.534816 2.929222 3.731122 1.091038 31 32 33 31 H 0.000000 32 H 1.785425 0.000000 33 H 1.785300 1.790356 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118758 1.485736 -0.064904 2 6 0 2.204794 0.213895 -0.113724 3 8 0 0.255002 -1.166204 -0.411918 4 8 0 -2.008457 -0.700431 -0.329088 5 8 0 -2.009372 0.475093 0.463646 6 8 0 0.943248 -0.439099 0.535944 7 8 0 1.852107 0.950602 -1.084907 8 8 0 0.052099 1.500929 0.578846 9 6 0 -1.016532 -1.615283 0.087813 10 6 0 -1.308470 -2.857342 -0.737188 11 1 0 -0.595323 -3.641394 -0.482215 12 1 0 -2.320679 -3.201079 -0.525222 13 1 0 -1.225390 -2.627052 -1.800023 14 6 0 -1.011587 -1.849329 1.584208 15 1 0 -1.973757 -2.281965 1.861745 16 1 0 -0.213367 -2.544098 1.848829 17 1 0 -0.871401 -0.914679 2.120217 18 6 0 3.051662 -1.018906 -0.561370 19 1 0 3.976733 -0.626877 -0.983068 20 1 0 3.277515 -1.667373 0.285334 21 1 0 2.506618 -1.565512 -1.327778 22 6 0 2.823561 0.892754 1.114127 23 1 0 2.923490 0.191471 1.945046 24 1 0 3.813158 1.250918 0.824641 25 1 0 2.205952 1.737799 1.406501 26 6 0 -1.046610 1.476300 -1.591441 27 1 0 -2.053654 1.437255 -2.008739 28 1 0 -0.541223 2.390488 -1.901709 29 1 0 -0.459699 0.633933 -1.940401 30 6 0 -1.790967 2.802164 0.446891 31 1 0 -1.932936 2.743494 1.525025 32 1 0 -1.157958 3.651046 0.197056 33 1 0 -2.757633 2.886564 -0.051904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421420 0.6077917 0.4262687 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9668171538 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9425618389 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740191219 A.U. after 12 cycles Convg = 0.9463D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006601 0.000005171 0.000009322 2 6 0.000002689 -0.000008606 0.000001218 3 8 -0.000006926 -0.000000062 -0.000001971 4 8 -0.000004362 0.000017119 0.000003828 5 8 0.000015066 0.000003633 -0.000008422 6 8 -0.000005531 -0.000005466 0.000002001 7 8 0.000004867 -0.000006097 0.000002813 8 8 -0.000001350 -0.000004206 -0.000003644 9 6 -0.000007936 0.000006681 -0.000003854 10 6 -0.000012824 0.000007804 -0.000004565 11 1 -0.000002870 -0.000000895 -0.000000480 12 1 -0.000004234 0.000005036 -0.000002303 13 1 -0.000003304 0.000003193 -0.000004510 14 6 -0.000010951 0.000000192 -0.000001665 15 1 0.000001769 0.000003610 -0.000003788 16 1 -0.000005380 0.000001431 -0.000001570 17 1 -0.000001444 0.000003094 0.000000265 18 6 -0.000004493 -0.000007649 0.000000337 19 1 -0.000000648 -0.000004522 -0.000000848 20 1 -0.000002813 -0.000006641 0.000001806 21 1 -0.000003750 -0.000004529 -0.000004121 22 6 0.000007587 -0.000013830 0.000010547 23 1 -0.000000602 0.000000437 -0.000003246 24 1 -0.000009031 -0.000010028 0.000002347 25 1 0.000003117 -0.000009808 -0.000000335 26 6 0.000007009 0.000003056 0.000004283 27 1 0.000002968 0.000003928 -0.000000158 28 1 0.000006811 0.000003500 0.000001690 29 1 0.000001206 0.000000635 -0.000003128 30 6 0.000012346 0.000004738 0.000001899 31 1 0.000004224 0.000003483 0.000004057 32 1 0.000007191 0.000001676 0.000000466 33 1 0.000004996 0.000003919 0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017119 RMS 0.000005624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17705 0.00056 0.00066 0.00114 0.00135 Eigenvalues --- 0.00177 0.00199 0.00268 0.00289 0.00357 Eigenvalues --- 0.00396 0.00459 0.00680 0.00699 0.00905 Eigenvalues --- 0.01176 0.01290 0.01401 0.01685 0.01970 Eigenvalues --- 0.02261 0.02860 0.03413 0.04003 0.04316 Eigenvalues --- 0.04757 0.05379 0.05406 0.05625 0.05720 Eigenvalues --- 0.05810 0.05998 0.06063 0.06478 0.07000 Eigenvalues --- 0.07443 0.08205 0.08929 0.09296 0.09441 Eigenvalues --- 0.10060 0.10417 0.10488 0.10569 0.10678 Eigenvalues --- 0.10939 0.11145 0.11778 0.12034 0.12529 Eigenvalues --- 0.12658 0.13604 0.14320 0.16599 0.18798 Eigenvalues --- 0.18842 0.19607 0.19987 0.21319 0.21839 Eigenvalues --- 0.22804 0.23670 0.28254 0.30235 0.33901 Eigenvalues --- 0.38016 0.42401 0.46234 0.47323 0.51869 Eigenvalues --- 0.55369 0.56146 0.60224 0.62171 0.63516 Eigenvalues --- 0.65829 0.69096 0.70605 0.76806 0.78787 Eigenvalues --- 0.80313 0.81018 0.83243 0.84220 0.85238 Eigenvalues --- 0.85928 0.86611 0.86931 0.88166 0.88869 Eigenvalues --- 0.89922 0.90373 0.97805 Eigenvectors required to have negative eigenvalues: X2 X6 Y8 Z2 X7 1 0.50537 -0.47817 -0.32218 -0.31738 0.26830 Y2 Z8 Y6 Z3 Z7 1 0.25375 0.20919 0.20728 0.12050 -0.11896 RFO step: Lambda0=1.381350589D-11 Lambda=-1.47516265D-08. Linear search not attempted -- option 19 set. TrRot= -0.000001 0.000042 0.000029 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91520 0.00001 0.00000 0.00011 0.00010 -1.91510 Y1 2.92580 0.00001 0.00000 -0.00007 -0.00003 2.92577 Z1 -0.07858 0.00001 0.00000 -0.00012 -0.00009 -0.07867 X2 4.16058 0.00000 0.00000 0.00010 0.00010 4.16068 Y2 0.04920 -0.00001 0.00000 0.00021 0.00025 0.04945 Z2 -0.28137 0.00000 0.00000 0.00011 0.00013 -0.28124 X3 0.28026 -0.00001 0.00000 -0.00020 -0.00020 0.28006 Y3 -2.25995 0.00000 0.00000 0.00013 0.00017 -2.25977 Z3 -0.83484 0.00000 0.00000 -0.00005 -0.00002 -0.83486 X4 -3.91468 0.00000 0.00000 -0.00019 -0.00019 -3.91487 Y4 -1.05658 0.00002 0.00000 0.00001 0.00005 -1.05653 Z4 -0.61339 0.00000 0.00000 0.00034 0.00037 -0.61302 X5 -3.72870 0.00002 0.00000 0.00034 0.00034 -3.72836 Y5 1.13635 0.00000 0.00000 -0.00003 0.00001 1.13636 Z5 0.91478 -0.00001 0.00000 0.00022 0.00025 0.91504 X6 1.70279 -0.00001 0.00000 -0.00028 -0.00028 1.70251 Y6 -1.01601 -0.00001 0.00000 0.00014 0.00019 -1.01582 Z6 0.95874 0.00000 0.00000 -0.00004 -0.00001 0.95873 X7 3.58244 0.00000 0.00000 0.00011 0.00011 3.58254 Y7 1.51501 -0.00001 0.00000 0.00065 0.00070 1.51571 Z7 -2.08906 0.00000 0.00000 0.00049 0.00052 -2.08854 X8 0.30665 0.00000 0.00000 0.00013 0.00013 0.30678 Y8 2.76694 0.00000 0.00000 0.00020 0.00024 2.76718 Z8 1.11074 0.00000 0.00000 -0.00022 -0.00019 1.11055 X9 -2.16991 -0.00001 0.00000 -0.00009 -0.00008 -2.17000 Y9 -2.93541 0.00001 0.00000 -0.00003 0.00001 -2.93540 Z9 0.12749 0.00000 0.00000 0.00007 0.00010 0.12758 X10 -2.91799 -0.00001 0.00000 -0.00010 -0.00009 -2.91808 Y10 -5.21034 0.00001 0.00000 -0.00003 0.00000 -5.21034 Z10 -1.45653 0.00000 0.00000 0.00008 0.00011 -1.45642 X11 -1.68290 0.00000 0.00000 -0.00023 -0.00022 -1.68312 Y11 -6.79788 0.00000 0.00000 -0.00011 -0.00007 -6.79795 Z11 -1.01170 0.00000 0.00000 0.00033 0.00036 -1.01135 X12 -4.87043 0.00000 0.00000 -0.00017 -0.00017 -4.87059 Y12 -5.71702 0.00001 0.00000 0.00013 0.00016 -5.71685 Z12 -1.04125 0.00000 0.00000 -0.00009 -0.00005 -1.04130 X13 -2.75067 0.00000 0.00000 0.00016 0.00016 -2.75051 Y13 -4.75926 0.00000 0.00000 -0.00018 -0.00014 -4.75940 Z13 -3.46065 0.00000 0.00000 0.00004 0.00007 -3.46058 X14 -2.16269 -0.00001 0.00000 0.00017 0.00018 -2.16252 Y14 -3.41828 0.00000 0.00000 -0.00008 -0.00004 -3.41832 Z14 2.94862 0.00000 0.00000 0.00007 0.00010 2.94872 X15 -4.03237 0.00000 0.00000 0.00044 0.00044 -4.03193 Y15 -4.10149 0.00000 0.00000 -0.00068 -0.00064 -4.10214 Z15 3.48432 0.00000 0.00000 0.00010 0.00014 3.48446 X16 -0.75414 -0.00001 0.00000 0.00063 0.00064 -0.75350 Y16 -4.85021 0.00000 0.00000 0.00037 0.00041 -4.84980 Z16 3.41199 0.00000 0.00000 0.00000 0.00003 3.41203 X17 -1.75135 0.00000 0.00000 -0.00031 -0.00030 -1.75165 Y17 -1.69253 0.00000 0.00000 0.00004 0.00008 -1.69245 Z17 3.98222 0.00000 0.00000 0.00007 0.00010 3.98232 X18 5.56742 0.00000 0.00000 -0.00017 -0.00017 5.56725 Y18 -2.38379 -0.00001 0.00000 0.00034 0.00039 -2.38340 Z18 -1.17879 0.00000 0.00000 -0.00044 -0.00042 -1.17921 X19 7.35823 0.00000 0.00000 0.00008 0.00008 7.35830 Y19 -1.76773 0.00000 0.00000 0.00034 0.00039 -1.76734 Z19 -1.98706 0.00000 0.00000 0.00008 0.00010 -1.98695 X20 5.91676 0.00000 0.00000 -0.00064 -0.00063 5.91613 Y20 -3.66154 -0.00001 0.00000 -0.00031 -0.00026 -3.66180 Z20 0.39895 0.00000 0.00000 -0.00086 -0.00083 0.39812 X21 4.44478 0.00000 0.00000 -0.00002 -0.00001 4.44477 Y21 -3.31344 0.00000 0.00000 0.00102 0.00107 -3.31237 Z21 -2.62822 0.00000 0.00000 -0.00102 -0.00099 -2.62921 X22 5.45116 0.00001 0.00000 -0.00008 -0.00008 5.45108 Y22 1.20461 -0.00001 0.00000 -0.00044 -0.00040 1.20421 Z22 2.04160 0.00001 0.00000 0.00049 0.00052 2.04212 X23 5.55525 0.00000 0.00000 0.00015 0.00015 5.55541 Y23 -0.15395 0.00000 0.00000 -0.00093 -0.00088 -0.15483 Z23 3.59110 0.00000 0.00000 0.00002 0.00004 3.59114 X24 7.36144 -0.00001 0.00000 -0.00019 -0.00019 7.36125 Y24 1.74388 -0.00001 0.00000 0.00002 0.00007 1.74395 Z24 1.48076 0.00000 0.00000 0.00063 0.00065 1.48141 X25 4.41660 0.00000 0.00000 -0.00029 -0.00029 4.41631 Y25 2.87812 -0.00001 0.00000 -0.00079 -0.00074 2.87738 Z25 2.63028 0.00000 0.00000 0.00109 0.00112 2.63140 X26 -1.81320 0.00001 0.00000 -0.00003 -0.00003 -1.81323 Y26 2.93961 0.00000 0.00000 -0.00039 -0.00035 2.93926 Z26 -2.96476 0.00000 0.00000 -0.00013 -0.00010 -2.96486 X27 -3.72505 0.00000 0.00000 -0.00006 -0.00006 -3.72512 Y27 3.02355 0.00000 0.00000 -0.00028 -0.00024 3.02330 Z27 -3.73067 0.00000 0.00000 -0.00007 -0.00004 -3.73071 X28 -0.73483 0.00001 0.00000 0.00011 0.00011 -0.73473 Y28 4.59717 0.00000 0.00000 -0.00052 -0.00048 4.59669 Z28 -3.53919 0.00000 0.00000 -0.00031 -0.00028 -3.53947 X29 -0.83729 0.00000 0.00000 -0.00024 -0.00024 -0.83753 Y29 1.27715 0.00000 0.00000 -0.00054 -0.00050 1.27665 Z29 -3.65956 0.00000 0.00000 -0.00007 -0.00004 -3.65961 X30 -2.97946 0.00001 0.00000 0.00017 0.00016 -2.97930 Y30 5.48925 0.00000 0.00000 0.00008 0.00012 5.48937 Z30 0.93812 0.00000 0.00000 -0.00039 -0.00036 0.93776 X31 -3.23246 0.00000 0.00000 0.00046 0.00045 -3.23201 Y31 5.36960 0.00000 0.00000 0.00047 0.00051 5.37011 Z31 2.97695 0.00000 0.00000 -0.00033 -0.00030 2.97666 X32 -1.66885 0.00001 0.00000 0.00008 0.00007 -1.66878 Y32 7.00361 0.00000 0.00000 0.00001 0.00005 7.00366 Z32 0.47320 0.00000 0.00000 -0.00086 -0.00083 0.47237 X33 -4.79905 0.00000 0.00000 0.00004 0.00003 -4.79902 Y33 5.80214 0.00000 0.00000 -0.00013 -0.00010 5.80204 Z33 0.02047 0.00000 0.00000 -0.00019 -0.00016 0.02032 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-6.034947D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013480 1.548265 -0.041584 2 6 0 2.201682 0.026036 -0.148896 3 8 0 0.148308 -1.195913 -0.441778 4 8 0 -2.071559 -0.559117 -0.324593 5 8 0 -1.973142 0.601332 0.484083 6 8 0 0.901075 -0.537647 0.507345 7 8 0 1.895744 0.801708 -1.105481 8 8 0 0.162270 1.464200 0.587779 9 6 0 -1.148269 -1.553352 0.067463 10 6 0 -1.544134 -2.757195 -0.770761 11 1 0 -0.890550 -3.597282 -0.535370 12 1 0 -2.577319 -3.025315 -0.551006 13 1 0 -1.455593 -2.518491 -1.831296 14 6 0 -1.144447 -1.808876 1.560343 15 1 0 -2.133839 -2.170417 1.843825 16 1 0 -0.399074 -2.566619 1.805549 17 1 0 -0.926772 -0.895648 2.107300 18 6 0 2.946149 -1.261447 -0.623791 19 1 0 3.893806 -0.935441 -1.051504 20 1 0 3.131016 -1.937603 0.211113 21 1 0 2.352077 -1.753397 -1.390796 22 6 0 2.884630 0.637452 1.080369 23 1 0 2.939714 -0.081468 1.900327 24 1 0 3.895506 0.922820 0.783584 25 1 0 2.337162 1.523038 1.391884 26 6 0 -0.959503 1.555574 -1.568883 27 1 0 -1.971213 1.599991 -1.974185 28 1 0 -0.388857 2.432719 -1.872857 29 1 0 -0.443073 0.675838 -1.936557 30 6 0 -1.576663 2.904785 0.496431 31 1 0 -1.710547 2.841471 1.575336 32 1 0 -0.883119 3.706151 0.250409 33 1 0 -2.539546 3.070361 0.010834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.558927 0.000000 3 O 3.006729 2.407339 0.000000 4 O 2.375012 4.316695 2.312370 0.000000 5 O 1.447052 4.261546 2.930505 1.417845 0.000000 6 O 2.884072 1.562040 1.378697 3.086930 3.091753 7 O 3.186348 1.268984 2.735786 4.266278 4.187498 8 O 1.336245 2.601962 2.852435 3.149004 2.305488 9 C 3.106459 3.709912 1.438124 1.412330 2.344494 10 C 4.398895 4.707890 2.325982 2.304082 3.610870 11 H 5.170647 4.779090 2.618122 3.266445 4.454172 12 H 4.860323 5.684302 3.284462 2.527685 3.819556 13 H 4.465091 4.762431 2.500495 2.547295 3.919455 14 C 3.722058 4.181504 2.460778 2.444262 2.766617 15 H 4.317241 5.252817 3.373698 2.702259 3.091490 16 H 4.552106 4.160005 2.688669 3.371169 3.776225 17 H 3.255446 3.965747 2.782760 2.708855 2.443495 18 C 4.890001 1.561208 2.804521 5.075449 5.375570 19 H 5.591975 2.145326 3.803730 6.021262 6.256259 20 H 5.421437 2.202078 3.142119 5.408696 5.707287 21 H 4.903908 2.175159 2.463335 4.704429 5.269481 22 C 4.157357 1.533408 3.628445 5.288620 4.894365 23 H 4.696252 2.180725 3.810431 5.503751 5.158305 24 H 5.016994 2.131380 4.475716 6.247404 5.885073 25 H 3.644484 2.152527 3.942853 5.168992 4.500263 26 C 1.528271 3.788000 3.173058 2.693853 2.480466 27 H 2.157517 4.818928 3.828541 2.719002 2.653377 28 H 2.127434 3.933834 3.937449 3.765593 3.379216 29 H 2.162734 3.257714 2.467296 2.602981 2.864640 30 C 1.564220 4.793698 4.546591 3.594109 2.337358 31 H 2.184654 5.119100 4.881041 3.912040 2.505596 32 H 2.181450 4.818577 5.056995 4.464921 3.298887 33 H 2.156015 5.636725 5.062659 3.674865 2.576991 6 7 8 9 10 6 O 0.000000 7 O 2.320441 0.000000 8 O 2.135344 2.512163 0.000000 9 C 2.329155 4.023447 3.330745 0.000000 10 C 3.541044 4.960906 4.751592 1.519396 0.000000 11 H 3.695746 5.238280 5.290416 2.146503 1.090104 12 H 4.405431 5.912854 5.381257 2.142746 1.089794 13 H 3.866118 4.773048 4.932670 2.152028 1.090667 14 C 2.628495 4.812955 3.656011 1.514595 2.548157 15 H 3.696325 5.811151 4.478863 2.123106 2.743742 16 H 2.737233 5.008584 4.248008 2.146846 2.825749 17 H 2.455412 4.601041 3.010621 2.154663 3.482776 18 C 2.446566 2.364738 4.080078 4.162608 4.735136 19 H 3.397748 2.648178 4.729681 5.201579 5.741846 20 H 2.649578 3.280722 4.530739 4.298903 4.846941 21 H 2.680745 2.611169 4.366113 3.797230 4.070936 22 C 2.375648 2.404749 2.887456 4.699987 5.879138 23 H 2.510886 3.302235 3.438905 4.715659 5.865077 24 H 3.343036 2.753595 3.777365 5.664268 6.748940 25 H 2.662927 2.636665 2.319526 4.833891 6.169432 26 C 3.486266 2.989230 2.432677 3.518335 4.424790 27 H 4.356321 4.042928 3.336743 3.845665 4.540452 28 H 4.019000 2.910063 2.701203 4.497812 5.429962 29 H 3.041700 2.485276 2.712974 3.079397 3.789081 30 C 4.241421 4.364250 2.259982 4.499170 5.802142 31 H 4.402228 4.934851 2.525784 4.680204 6.072638 32 H 4.610769 4.242206 2.496598 5.269359 6.576821 33 H 5.010202 5.105365 3.195689 4.828828 5.963401 11 12 13 14 15 11 H 0.000000 12 H 1.781174 0.000000 13 H 1.778339 1.776030 0.000000 14 C 2.766744 2.826772 3.479020 0.000000 15 H 3.040112 2.581228 3.753356 1.090858 0.000000 16 H 2.604557 3.241683 3.787505 1.090818 1.779846 17 H 3.779397 3.785020 4.292529 1.086522 1.775237 18 C 4.492684 5.798727 4.734297 4.669379 5.720283 19 H 5.499260 6.818617 5.632956 5.741832 6.800045 20 H 4.414155 5.860805 5.054290 4.485151 5.517124 21 H 3.827048 5.159648 3.908678 4.575804 5.546181 22 C 5.898777 6.775702 6.105351 4.737970 5.801037 23 H 5.741472 6.716616 6.259618 4.447460 5.487062 24 H 6.713963 7.698465 6.878552 5.785036 6.858953 25 H 6.352174 6.972407 6.411539 4.821995 5.816848 26 C 5.255933 4.963662 4.112538 4.598454 5.187355 27 H 5.499971 4.877116 4.153092 4.979639 5.368391 28 H 6.196893 6.027171 5.064991 5.508984 6.168269 29 H 4.519195 4.491469 3.352613 4.346728 5.025052 30 C 6.619082 6.104468 5.902956 4.851527 5.280492 31 H 6.825322 6.300143 6.356047 4.684700 5.036892 32 H 7.345586 6.987504 6.588428 5.674481 6.215893 33 H 6.890210 6.121630 5.983616 5.306056 5.566885 16 17 18 19 20 16 H 0.000000 17 H 1.778107 0.000000 18 C 4.335399 4.753124 0.000000 19 H 5.408541 5.763471 1.089620 0.000000 20 H 3.924210 4.598570 1.090150 1.783362 0.000000 21 H 4.294972 4.870653 1.087765 1.777948 1.790751 22 C 4.644854 4.234592 2.552207 2.835015 2.728959 23 H 4.163228 3.956696 2.786317 3.217587 2.516998 24 H 5.627078 5.321035 2.766406 2.611644 3.015657 25 H 4.937955 4.124940 3.491012 3.799658 3.741719 26 C 5.356617 4.418584 4.907436 5.479730 5.665953 27 H 5.841118 4.896692 5.847380 6.455866 6.582009 28 H 6.206783 5.216227 5.131208 5.510020 5.985996 29 H 4.951649 4.365354 4.118648 4.710420 4.921044 30 C 5.747762 4.178582 6.250458 6.860720 6.759614 31 H 5.569596 3.855301 6.584445 7.250801 6.938399 32 H 6.480772 4.962510 6.332815 6.786631 6.925805 33 H 6.291118 4.767120 7.018558 7.652648 7.568031 21 22 23 24 25 21 H 0.000000 22 C 3.479429 0.000000 23 H 3.737934 1.091884 0.000000 24 H 3.777862 1.091506 1.780237 0.000000 25 H 4.298669 1.086750 1.787742 1.777280 0.000000 26 C 4.684823 4.758030 5.469846 5.431906 4.431163 27 H 5.502399 5.816872 6.477373 6.517841 5.467947 28 H 5.026795 4.760277 5.624716 5.262342 4.349394 29 H 3.743247 4.491873 5.170922 5.126738 4.418821 30 C 6.379286 5.038345 5.593415 5.827116 4.246068 31 H 6.812904 5.120385 5.502192 5.977953 4.260970 32 H 6.554899 4.929673 5.628706 5.555760 4.054523 33 H 7.011504 6.040251 6.597461 6.827809 5.299414 26 27 28 29 30 26 C 0.000000 27 H 1.090779 0.000000 28 H 1.089689 1.790965 0.000000 29 H 1.084352 1.786250 1.758871 0.000000 30 C 2.542987 2.821720 2.692073 3.488935 0.000000 31 H 3.479039 3.769393 3.715371 4.316231 1.089022 32 H 2.817914 3.250950 2.524714 3.762879 1.087988 33 H 2.699375 2.534816 2.929222 3.731122 1.091038 31 32 33 31 H 0.000000 32 H 1.785425 0.000000 33 H 1.785300 1.790356 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118758 1.485736 -0.064904 2 6 0 2.204794 0.213895 -0.113724 3 8 0 0.255002 -1.166204 -0.411918 4 8 0 -2.008457 -0.700431 -0.329088 5 8 0 -2.009372 0.475093 0.463646 6 8 0 0.943248 -0.439099 0.535944 7 8 0 1.852107 0.950602 -1.084907 8 8 0 0.052099 1.500929 0.578846 9 6 0 -1.016532 -1.615283 0.087813 10 6 0 -1.308470 -2.857342 -0.737188 11 1 0 -0.595323 -3.641394 -0.482215 12 1 0 -2.320679 -3.201079 -0.525222 13 1 0 -1.225390 -2.627052 -1.800023 14 6 0 -1.011587 -1.849329 1.584208 15 1 0 -1.973757 -2.281965 1.861745 16 1 0 -0.213367 -2.544098 1.848829 17 1 0 -0.871401 -0.914679 2.120217 18 6 0 3.051662 -1.018906 -0.561370 19 1 0 3.976733 -0.626877 -0.983068 20 1 0 3.277515 -1.667373 0.285334 21 1 0 2.506618 -1.565512 -1.327778 22 6 0 2.823561 0.892754 1.114127 23 1 0 2.923490 0.191471 1.945046 24 1 0 3.813158 1.250918 0.824641 25 1 0 2.205952 1.737799 1.406501 26 6 0 -1.046610 1.476300 -1.591441 27 1 0 -2.053654 1.437255 -2.008739 28 1 0 -0.541223 2.390488 -1.901709 29 1 0 -0.459699 0.633933 -1.940401 30 6 0 -1.790967 2.802164 0.446891 31 1 0 -1.932936 2.743494 1.525025 32 1 0 -1.157958 3.651046 0.197056 33 1 0 -2.757633 2.886564 -0.051904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421420 0.6077917 0.4262687 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35283 -19.33847 -19.31155 -19.30067 -19.27718 Alpha occ. eigenvalues -- -19.21309 -10.41330 -10.39485 -10.39151 -10.29399 Alpha occ. eigenvalues -- -10.29394 -10.28972 -10.28411 -10.27244 -10.26628 Alpha occ. eigenvalues -- -1.29187 -1.24555 -1.13884 -1.11238 -1.04547 Alpha occ. eigenvalues -- -0.99792 -0.87976 -0.85139 -0.85061 -0.81502 Alpha occ. eigenvalues -- -0.80019 -0.79789 -0.71487 -0.68012 -0.65767 Alpha occ. eigenvalues -- -0.61999 -0.61226 -0.59462 -0.57896 -0.57087 Alpha occ. eigenvalues -- -0.55477 -0.53477 -0.52872 -0.52176 -0.51274 Alpha occ. eigenvalues -- -0.50366 -0.50219 -0.50155 -0.48999 -0.48363 Alpha occ. eigenvalues -- -0.47794 -0.47542 -0.47429 -0.46233 -0.45825 Alpha occ. eigenvalues -- -0.45560 -0.44735 -0.44321 -0.43906 -0.40431 Alpha occ. eigenvalues -- -0.37189 -0.35943 -0.35086 -0.33691 -0.30589 Alpha virt. eigenvalues -- -0.11487 0.10366 0.10643 0.11627 0.14185 Alpha virt. eigenvalues -- 0.14613 0.15764 0.16242 0.16908 0.17737 Alpha virt. eigenvalues -- 0.17901 0.19014 0.19040 0.19674 0.20714 Alpha virt. eigenvalues -- 0.21451 0.22271 0.22814 0.23076 0.23243 Alpha virt. eigenvalues -- 0.24300 0.25080 0.25513 0.26504 0.27030 Alpha virt. eigenvalues -- 0.27877 0.28054 0.28758 0.31497 0.31655 Alpha virt. eigenvalues -- 0.33210 0.34626 0.35805 0.37039 0.38098 Alpha virt. eigenvalues -- 0.39111 0.40072 0.40754 0.41505 0.42051 Alpha virt. eigenvalues -- 0.44240 0.45947 0.47852 0.48325 0.49145 Alpha virt. eigenvalues -- 0.50014 0.50918 0.51895 0.52308 0.54286 Alpha virt. eigenvalues -- 0.55332 0.57879 0.59507 0.60940 0.62682 Alpha virt. eigenvalues -- 0.63327 0.63762 0.64375 0.64774 0.65665 Alpha virt. eigenvalues -- 0.65969 0.66403 0.66795 0.67074 0.67756 Alpha virt. eigenvalues -- 0.68250 0.68887 0.69053 0.69597 0.69969 Alpha virt. eigenvalues -- 0.70263 0.70768 0.70898 0.71257 0.72845 Alpha virt. eigenvalues -- 0.73549 0.74299 0.75238 0.79042 0.79878 Alpha virt. eigenvalues -- 0.81789 0.86780 0.87499 0.89448 0.90705 Alpha virt. eigenvalues -- 0.91783 0.94919 0.95571 0.96705 0.98524 Alpha virt. eigenvalues -- 0.99574 1.01026 1.03785 1.03925 1.06636 Alpha virt. eigenvalues -- 1.07808 1.09865 1.11667 1.13928 1.16080 Alpha virt. eigenvalues -- 1.17444 1.21163 1.21997 1.24501 1.26354 Alpha virt. eigenvalues -- 1.27823 1.29276 1.30790 1.32932 1.35196 Alpha virt. eigenvalues -- 1.36307 1.37710 1.39620 1.41417 1.42138 Alpha virt. eigenvalues -- 1.43052 1.44574 1.46439 1.48817 1.49941 Alpha virt. eigenvalues -- 1.50770 1.51721 1.52590 1.52841 1.53801 Alpha virt. eigenvalues -- 1.54118 1.55349 1.55882 1.56466 1.56818 Alpha virt. eigenvalues -- 1.57107 1.57834 1.58146 1.58894 1.59654 Alpha virt. eigenvalues -- 1.60773 1.61608 1.63101 1.63590 1.64457 Alpha virt. eigenvalues -- 1.65936 1.66743 1.67547 1.68494 1.69676 Alpha virt. eigenvalues -- 1.70305 1.70459 1.73156 1.73998 1.74729 Alpha virt. eigenvalues -- 1.76773 1.78151 1.79759 1.82623 1.83183 Alpha virt. eigenvalues -- 1.84474 1.86139 1.86619 1.88318 1.92015 Alpha virt. eigenvalues -- 1.92743 1.94460 1.94993 1.96661 1.97578 Alpha virt. eigenvalues -- 1.98082 1.98952 1.99189 1.99621 2.00512 Alpha virt. eigenvalues -- 2.02134 2.02904 2.04758 2.06749 2.16371 Alpha virt. eigenvalues -- 2.17433 2.19447 2.20822 2.21862 2.26014 Alpha virt. eigenvalues -- 2.30189 2.31796 2.32732 2.33420 2.34373 Alpha virt. eigenvalues -- 2.35618 2.36161 2.38359 2.39091 2.42251 Alpha virt. eigenvalues -- 2.44474 2.45529 2.47809 2.49617 2.49955 Alpha virt. eigenvalues -- 2.51021 2.51577 2.52312 2.53741 2.54870 Alpha virt. eigenvalues -- 2.56573 2.57665 2.58480 2.59065 2.59552 Alpha virt. eigenvalues -- 2.60163 2.60485 2.60831 2.61221 2.61547 Alpha virt. eigenvalues -- 2.62192 2.62759 2.64011 2.64265 2.64781 Alpha virt. eigenvalues -- 2.65953 2.66377 2.68276 2.68991 2.69404 Alpha virt. eigenvalues -- 2.70862 2.71831 2.72623 2.74235 2.75221 Alpha virt. eigenvalues -- 2.80444 2.82108 2.83101 2.85693 2.87140 Alpha virt. eigenvalues -- 2.88894 2.91194 2.92037 2.93789 2.94284 Alpha virt. eigenvalues -- 2.98381 2.99859 3.01268 3.02287 3.04045 Alpha virt. eigenvalues -- 3.04665 3.06170 3.07605 3.10725 3.11434 Alpha virt. eigenvalues -- 3.17556 3.19232 3.23768 3.24280 3.26035 Alpha virt. eigenvalues -- 3.28027 3.31021 3.36997 3.38605 3.38930 Alpha virt. eigenvalues -- 3.42421 3.46319 3.46520 3.50324 3.58236 Alpha virt. eigenvalues -- 3.60909 3.62049 3.85119 3.85958 3.87272 Alpha virt. eigenvalues -- 3.87864 3.89155 3.89670 3.90399 3.91792 Alpha virt. eigenvalues -- 3.92055 3.92921 3.93316 3.94033 3.95064 Alpha virt. eigenvalues -- 3.97688 4.03680 4.10802 4.12447 4.20563 Alpha virt. eigenvalues -- 4.23334 4.26599 4.31643 4.35732 4.37970 Alpha virt. eigenvalues -- 4.91375 4.98991 5.05195 5.08738 5.10682 Alpha virt. eigenvalues -- 5.14105 5.15355 5.17037 5.21884 5.27962 Alpha virt. eigenvalues -- 5.28530 5.33650 5.44746 5.55058 5.76363 Alpha virt. eigenvalues -- 5.79838 5.99105 6.01187 23.74025 23.77239 Alpha virt. eigenvalues -- 23.84503 24.01848 24.02804 24.03414 24.06887 Alpha virt. eigenvalues -- 24.07425 24.08054 49.91677 49.94785 49.98510 Alpha virt. eigenvalues -- 50.03734 50.07827 50.12903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.969786 -0.002063 0.006300 -0.063312 0.195123 -0.006258 2 C -0.002063 4.952080 -0.043179 -0.000236 0.000219 0.038173 3 O 0.006300 -0.043179 8.143766 -0.060355 0.001522 0.035801 4 O -0.063312 -0.000236 -0.060355 8.120828 0.073929 0.001939 5 O 0.195123 0.000219 0.001522 0.073929 8.180282 0.002280 6 O -0.006258 0.038173 0.035801 0.001939 0.002280 8.273057 7 O -0.005886 0.458757 0.004473 0.000015 -0.000052 -0.080569 8 O 0.303384 -0.001715 -0.012618 0.002688 -0.064667 0.017449 9 C -0.009380 0.003096 0.187057 0.222704 -0.061534 -0.054400 10 C -0.000616 -0.000120 -0.035269 -0.041908 0.006102 0.004193 11 H 0.000032 -0.000060 0.001915 0.003847 -0.000204 -0.000392 12 H 0.000044 0.000005 0.004096 0.004208 -0.000254 -0.000205 13 H -0.000286 -0.000053 -0.000755 0.000795 -0.000224 -0.000115 14 C -0.003267 -0.000163 -0.059486 -0.059244 -0.009155 -0.005710 15 H 0.000270 0.000041 0.003596 0.002577 -0.000450 0.000656 16 H 0.000149 -0.000156 0.000848 0.003668 0.000295 0.001865 17 H -0.000336 -0.000327 -0.004372 -0.006539 0.011860 0.001692 18 C -0.000230 0.297987 -0.008470 0.000014 0.000001 -0.023044 19 H -0.000005 -0.032423 0.000136 0.000000 0.000000 0.004166 20 H 0.000014 -0.030467 0.000947 0.000005 0.000001 -0.001925 21 H 0.000028 -0.024787 0.011610 0.000051 -0.000003 -0.009841 22 C 0.000406 0.319387 0.004603 0.000009 -0.000046 -0.044300 23 H 0.000100 -0.029557 -0.000373 -0.000004 -0.000003 0.004656 24 H 0.000004 -0.034471 -0.000158 0.000000 0.000000 0.003915 25 H -0.001183 -0.023176 0.000078 -0.000015 0.000139 -0.003523 26 C 0.307127 -0.002086 -0.005426 0.001340 -0.072865 -0.002812 27 H -0.031028 0.000066 0.000082 0.001107 0.001634 0.000063 28 H -0.028313 -0.000479 0.000204 0.000639 0.003337 0.000009 29 H -0.015073 -0.000666 0.007373 0.003277 -0.001631 -0.002313 30 C 0.308278 0.000258 -0.000344 0.005588 -0.038148 0.001194 31 H -0.024641 -0.000028 0.000016 -0.000200 0.000359 -0.000184 32 H -0.031963 0.000022 0.000005 -0.000194 0.003938 -0.000026 33 H -0.034000 -0.000011 0.000033 -0.000419 0.003751 -0.000050 7 8 9 10 11 12 1 C -0.005886 0.303384 -0.009380 -0.000616 0.000032 0.000044 2 C 0.458757 -0.001715 0.003096 -0.000120 -0.000060 0.000005 3 O 0.004473 -0.012618 0.187057 -0.035269 0.001915 0.004096 4 O 0.000015 0.002688 0.222704 -0.041908 0.003847 0.004208 5 O -0.000052 -0.064667 -0.061534 0.006102 -0.000204 -0.000254 6 O -0.080569 0.017449 -0.054400 0.004193 -0.000392 -0.000205 7 O 8.019714 0.021096 -0.001014 0.000015 0.000004 -0.000001 8 O 0.021096 8.060274 0.002939 -0.000053 0.000003 -0.000003 9 C -0.001014 0.002939 5.050658 0.330652 -0.034690 -0.035046 10 C 0.000015 -0.000053 0.330652 4.896764 0.401826 0.403630 11 H 0.000004 0.000003 -0.034690 0.401826 0.533557 -0.018223 12 H -0.000001 -0.000003 -0.035046 0.403630 -0.018223 0.519696 13 H -0.000045 -0.000003 -0.025466 0.399461 -0.020209 -0.018228 14 C 0.000062 -0.001678 0.319665 -0.063206 -0.003253 -0.005214 15 H 0.000003 -0.000013 -0.030756 -0.005009 0.000039 0.001976 16 H 0.000015 0.000036 -0.032218 -0.005480 0.001904 0.000234 17 H 0.000041 0.005846 -0.019554 0.005407 0.000042 -0.000127 18 C -0.056925 0.003689 0.000153 0.000101 0.000024 0.000000 19 H 0.000208 -0.000056 0.000042 -0.000013 0.000000 0.000000 20 H 0.003845 -0.000226 -0.000103 -0.000026 0.000050 0.000002 21 H 0.005018 -0.000189 -0.001095 0.000220 0.000146 0.000007 22 C -0.057102 -0.023584 -0.000563 0.000021 0.000004 -0.000001 23 H 0.004654 0.000686 -0.000103 0.000004 -0.000004 0.000000 24 H 0.001725 0.000311 0.000018 -0.000001 0.000000 0.000000 25 H -0.000516 0.014893 -0.000030 0.000002 -0.000001 0.000000 26 C -0.001677 -0.061209 -0.001505 -0.000190 0.000003 0.000016 27 H 0.000579 0.003998 0.000047 0.000023 0.000001 -0.000004 28 H 0.001958 0.002050 0.000118 -0.000004 0.000000 0.000000 29 H 0.014224 -0.005258 -0.003777 -0.000218 -0.000001 0.000016 30 C 0.000492 -0.044878 -0.000350 0.000026 -0.000001 0.000000 31 H -0.000028 0.000479 -0.000042 0.000000 0.000000 -0.000001 32 H -0.000098 0.002197 0.000032 -0.000002 0.000000 0.000000 33 H -0.000051 0.005064 0.000070 -0.000007 0.000000 -0.000001 13 14 15 16 17 18 1 C -0.000286 -0.003267 0.000270 0.000149 -0.000336 -0.000230 2 C -0.000053 -0.000163 0.000041 -0.000156 -0.000327 0.297987 3 O -0.000755 -0.059486 0.003596 0.000848 -0.004372 -0.008470 4 O 0.000795 -0.059244 0.002577 0.003668 -0.006539 0.000014 5 O -0.000224 -0.009155 -0.000450 0.000295 0.011860 0.000001 6 O -0.000115 -0.005710 0.000656 0.001865 0.001692 -0.023044 7 O -0.000045 0.000062 0.000003 0.000015 0.000041 -0.056925 8 O -0.000003 -0.001678 -0.000013 0.000036 0.005846 0.003689 9 C -0.025466 0.319665 -0.030756 -0.032218 -0.019554 0.000153 10 C 0.399461 -0.063206 -0.005009 -0.005480 0.005407 0.000101 11 H -0.020209 -0.003253 0.000039 0.001904 0.000042 0.000024 12 H -0.018228 -0.005214 0.001976 0.000234 -0.000127 0.000000 13 H 0.508716 0.007986 -0.000024 -0.000216 -0.000241 0.000025 14 C 0.007986 4.951496 0.397710 0.397314 0.399363 -0.000104 15 H -0.000024 0.397710 0.536257 -0.020286 -0.018951 0.000002 16 H -0.000216 0.397314 -0.020286 0.545119 -0.020710 0.000081 17 H -0.000241 0.399363 -0.018951 -0.020710 0.482259 0.000038 18 C 0.000025 -0.000104 0.000002 0.000081 0.000038 4.955585 19 H -0.000001 0.000003 0.000000 0.000001 0.000000 0.405890 20 H -0.000005 -0.000013 0.000000 0.000070 -0.000021 0.386321 21 H 0.000079 0.000083 -0.000002 -0.000003 -0.000011 0.392783 22 C -0.000002 -0.000018 -0.000005 -0.000025 0.000134 -0.080221 23 H 0.000002 0.000146 -0.000004 0.000046 0.000052 0.000154 24 H 0.000000 0.000001 0.000000 0.000000 0.000001 -0.002379 25 H 0.000000 0.000004 0.000000 -0.000002 0.000070 0.004944 26 C 0.000247 0.000973 -0.000007 -0.000017 0.000938 0.000129 27 H 0.000037 0.000034 0.000000 -0.000002 -0.000047 0.000011 28 H 0.000008 0.000005 -0.000001 -0.000003 -0.000019 0.000076 29 H 0.000531 0.000561 -0.000012 0.000003 0.000008 -0.000329 30 C 0.000004 -0.000101 -0.000009 0.000005 -0.000309 0.000018 31 H 0.000000 0.000004 -0.000003 -0.000002 0.000488 -0.000002 32 H 0.000000 0.000003 0.000000 0.000000 -0.000028 -0.000001 33 H -0.000001 0.000016 -0.000001 0.000000 -0.000037 -0.000002 19 20 21 22 23 24 1 C -0.000005 0.000014 0.000028 0.000406 0.000100 0.000004 2 C -0.032423 -0.030467 -0.024787 0.319387 -0.029557 -0.034471 3 O 0.000136 0.000947 0.011610 0.004603 -0.000373 -0.000158 4 O 0.000000 0.000005 0.000051 0.000009 -0.000004 0.000000 5 O 0.000000 0.000001 -0.000003 -0.000046 -0.000003 0.000000 6 O 0.004166 -0.001925 -0.009841 -0.044300 0.004656 0.003915 7 O 0.000208 0.003845 0.005018 -0.057102 0.004654 0.001725 8 O -0.000056 -0.000226 -0.000189 -0.023584 0.000686 0.000311 9 C 0.000042 -0.000103 -0.001095 -0.000563 -0.000103 0.000018 10 C -0.000013 -0.000026 0.000220 0.000021 0.000004 -0.000001 11 H 0.000000 0.000050 0.000146 0.000004 -0.000004 0.000000 12 H 0.000000 0.000002 0.000007 -0.000001 0.000000 0.000000 13 H -0.000001 -0.000005 0.000079 -0.000002 0.000002 0.000000 14 C 0.000003 -0.000013 0.000083 -0.000018 0.000146 0.000001 15 H 0.000000 0.000000 -0.000002 -0.000005 -0.000004 0.000000 16 H 0.000001 0.000070 -0.000003 -0.000025 0.000046 0.000000 17 H 0.000000 -0.000021 -0.000011 0.000134 0.000052 0.000001 18 C 0.405890 0.386321 0.392783 -0.080221 0.000154 -0.002379 19 H 0.526410 -0.023764 -0.018551 -0.005055 0.000483 0.001576 20 H -0.023764 0.558706 -0.018932 0.001818 -0.000707 -0.000365 21 H -0.018551 -0.018932 0.508525 0.008302 -0.000636 -0.000019 22 C -0.005055 0.001818 0.008302 4.970496 0.375466 0.402098 23 H 0.000483 -0.000707 -0.000636 0.375466 0.571575 -0.022422 24 H 0.001576 -0.000365 -0.000019 0.402098 -0.022422 0.541339 25 H 0.000049 0.000069 -0.000363 0.401788 -0.018655 -0.016921 26 C 0.000013 -0.000008 -0.000151 0.000006 -0.000006 0.000002 27 H -0.000001 -0.000001 -0.000001 -0.000004 0.000000 0.000000 28 H 0.000002 -0.000004 -0.000019 -0.000077 0.000007 0.000006 29 H -0.000040 0.000014 0.000634 0.000656 -0.000049 -0.000018 30 C -0.000001 -0.000001 -0.000001 -0.000175 0.000011 0.000004 31 H 0.000000 0.000000 0.000000 0.000018 -0.000005 0.000000 32 H 0.000000 0.000000 0.000000 -0.000016 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000009 -0.000001 0.000000 25 26 27 28 29 30 1 C -0.001183 0.307127 -0.031028 -0.028313 -0.015073 0.308278 2 C -0.023176 -0.002086 0.000066 -0.000479 -0.000666 0.000258 3 O 0.000078 -0.005426 0.000082 0.000204 0.007373 -0.000344 4 O -0.000015 0.001340 0.001107 0.000639 0.003277 0.005588 5 O 0.000139 -0.072865 0.001634 0.003337 -0.001631 -0.038148 6 O -0.003523 -0.002812 0.000063 0.000009 -0.002313 0.001194 7 O -0.000516 -0.001677 0.000579 0.001958 0.014224 0.000492 8 O 0.014893 -0.061209 0.003998 0.002050 -0.005258 -0.044878 9 C -0.000030 -0.001505 0.000047 0.000118 -0.003777 -0.000350 10 C 0.000002 -0.000190 0.000023 -0.000004 -0.000218 0.000026 11 H -0.000001 0.000003 0.000001 0.000000 -0.000001 -0.000001 12 H 0.000000 0.000016 -0.000004 0.000000 0.000016 0.000000 13 H 0.000000 0.000247 0.000037 0.000008 0.000531 0.000004 14 C 0.000004 0.000973 0.000034 0.000005 0.000561 -0.000101 15 H 0.000000 -0.000007 0.000000 -0.000001 -0.000012 -0.000009 16 H -0.000002 -0.000017 -0.000002 -0.000003 0.000003 0.000005 17 H 0.000070 0.000938 -0.000047 -0.000019 0.000008 -0.000309 18 C 0.004944 0.000129 0.000011 0.000076 -0.000329 0.000018 19 H 0.000049 0.000013 -0.000001 0.000002 -0.000040 -0.000001 20 H 0.000069 -0.000008 -0.000001 -0.000004 0.000014 -0.000001 21 H -0.000363 -0.000151 -0.000001 -0.000019 0.000634 -0.000001 22 C 0.401788 0.000006 -0.000004 -0.000077 0.000656 -0.000175 23 H -0.018655 -0.000006 0.000000 0.000007 -0.000049 0.000011 24 H -0.016921 0.000002 0.000000 0.000006 -0.000018 0.000004 25 H 0.482600 0.000155 -0.000005 0.000044 0.000018 0.000198 26 C 0.000155 4.973572 0.387701 0.397214 0.395941 -0.064491 27 H -0.000005 0.387701 0.561625 -0.022494 -0.020835 -0.005485 28 H 0.000044 0.397214 -0.022494 0.539751 -0.019060 -0.004794 29 H 0.000018 0.395941 -0.020835 -0.019060 0.484819 0.004509 30 C 0.000198 -0.064491 -0.005485 -0.004794 0.004509 4.948697 31 H 0.000014 0.008785 -0.000316 -0.000002 -0.000272 0.395544 32 H 0.000042 -0.005982 0.000512 0.001834 -0.000081 0.401940 33 H -0.000013 -0.003407 0.001438 -0.000466 0.000404 0.391350 31 32 33 1 C -0.024641 -0.031963 -0.034000 2 C -0.000028 0.000022 -0.000011 3 O 0.000016 0.000005 0.000033 4 O -0.000200 -0.000194 -0.000419 5 O 0.000359 0.003938 0.003751 6 O -0.000184 -0.000026 -0.000050 7 O -0.000028 -0.000098 -0.000051 8 O 0.000479 0.002197 0.005064 9 C -0.000042 0.000032 0.000070 10 C 0.000000 -0.000002 -0.000007 11 H 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 -0.000001 13 H 0.000000 0.000000 -0.000001 14 C 0.000004 0.000003 0.000016 15 H -0.000003 0.000000 -0.000001 16 H -0.000002 0.000000 0.000000 17 H 0.000488 -0.000028 -0.000037 18 C -0.000002 -0.000001 -0.000002 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000018 -0.000016 0.000009 23 H -0.000005 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 25 H 0.000014 0.000042 -0.000013 26 C 0.008785 -0.005982 -0.003407 27 H -0.000316 0.000512 0.001438 28 H -0.000002 0.001834 -0.000466 29 H -0.000272 -0.000081 0.000404 30 C 0.395544 0.401940 0.391350 31 H 0.513894 -0.019081 -0.020378 32 H -0.019081 0.517727 -0.018463 33 H -0.020378 -0.018463 0.534550 Mulliken atomic charges: 1 1 C 0.166793 2 C 0.156131 3 O -0.183657 4 O -0.216802 5 O -0.235540 6 O -0.155441 7 O -0.332932 8 O -0.230933 9 C 0.194374 10 C -0.296326 11 H 0.133640 12 H 0.143376 13 H 0.147984 14 C -0.264818 15 H 0.132408 16 H 0.127469 17 H 0.163391 18 C -0.276316 19 H 0.140931 20 H 0.124706 21 H 0.147118 22 C -0.274027 23 H 0.114487 24 H 0.125755 25 H 0.159295 26 C -0.252320 27 H 0.121268 28 H 0.128473 29 H 0.156649 30 C -0.299028 31 H 0.145584 32 H 0.147684 33 H 0.140623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166793 2 C 0.156131 3 O -0.183657 4 O -0.216802 5 O -0.235540 6 O -0.155441 7 O -0.332932 8 O -0.230933 9 C 0.194374 10 C 0.128675 14 C 0.158451 18 C 0.136439 22 C 0.125511 26 C 0.154069 30 C 0.134862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2989.3533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0124 Y= -2.0394 Z= 1.0643 Tot= 2.3004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5066 YY= -80.3018 ZZ= -91.2984 XY= -3.8615 XZ= 3.1974 YZ= 0.7293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1377 YY= 6.0672 ZZ= -4.9295 XY= -3.8615 XZ= 3.1974 YZ= 0.7293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8353 YYY= -1.4842 ZZZ= 2.1721 XYY= -21.3841 XXY= -2.3580 XXZ= 4.0801 XZZ= -6.9076 YZZ= -4.0082 YYZ= 1.8018 XYZ= 5.4517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1777.0211 YYYY= -1432.6704 ZZZZ= -552.8975 XXXY= -1.7862 XXXZ= -2.8391 YYYX= -0.5960 YYYZ= 5.2164 ZZZX= -2.8890 ZZZY= 9.8781 XXYY= -530.5827 XXZZ= -401.8984 YYZZ= -338.0720 XXYZ= 4.7868 YYXZ= 2.3427 ZZXY= -5.7793 N-N= 1.240942561839D+03 E-N=-4.369383152531D+03 KE= 8.021078766057D+02 1\1\GINC-CX1-1-12-4\FTS\RwB97XD\6-311G(d,p)\C9H18O6\RZEPA\19-Nov-2012\ 0\\# opt(calcfc,ts,noeigentest,cartesian) rwb97xd/6-311g(d,p) freq\\Ti tle Card Required\\0,1\C,-1.0134796408,1.5482650277,-0.0415836931\C,2. 2016817976,0.0260360543,-0.1488958235\O,0.148308466,-1.1959131733,-0.4 41777591\O,-2.0715589606,-0.5591165785,-0.3245929161\O,-1.9731415292,0 .6013318335,0.4840831654\O,0.9010750784,-0.5376474593,0.507345129\O,1. 8957443102,0.8017075539,-1.1054814112\O,0.1622700048,1.4641999405,0.58 7779131\C,-1.1482691042,-1.5533524158,0.0674627447\C,-1.5441341982,-2. 7571951526,-0.7707607941\H,-0.8905502436,-3.5972823761,-0.5353696258\H ,-2.5773192239,-3.0253149371,-0.5510057268\H,-1.4555933616,-2.51849063 59,-1.8312958962\C,-1.1444474038,-1.8088756345,1.5603432229\H,-2.13383 93925,-2.1704171139,1.8438247974\H,-0.3990735519,-2.5666190579,1.80554 92517\H,-0.9267722926,-0.895647826,2.1072999989\C,2.9461494068,-1.2614 470402,-0.6237906362\H,3.8938059466,-0.9354405585,-1.0515043851\H,3.13 10160927,-1.9376028223,0.2111128443\H,2.3520770798,-1.7533968471,-1.39 07957515\C,2.8846300965,0.6374519778,1.0803691577\H,2.9397141598,-0.08 14675393,1.9003267492\H,3.8955061353,0.922819681,0.7835844992\H,2.3371 623553,1.5230379117,1.3918837735\C,-0.9595033402,1.5555736854,-1.56888 34215\H,-1.9712134125,1.5999913758,-1.9741850755\H,-0.3888565171,2.432 7189235,-1.8728567577\H,-0.4430728387,0.675838095,-1.9365573476\C,-1.5 766634104,2.9047851908,0.4964314594\H,-1.710546638,2.8414709836,1.5753 363315\H,-0.8831189142,3.7061509119,0.2504085269\H,-2.5395459559,3.070 3610218,0.0108340703\\Version=EM64L-G09RevC.01\State=1-A\HF=-804.74019 12\RMSD=9.463e-09\RMSF=5.624e-06\Dipole=-0.0618264,-0.8056361,0.407761 8\Quadrupole=-1.2002452,4.9062374,-3.7059922,-2.4565856,2.3484446,0.51 09189\PG=C01 [X(C9H18O6)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 17 hours 7 minutes 26.9 seconds. File lengths (MBytes): RWF= 486 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 10:31:01 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C -1.013479640751 1.548265027693 -0.041583693082 C 2.201681797604 0.026036054311 -0.148895823468 O 0.148308465962 -1.195913173260 -0.441777591004 O -2.071558960551 -0.559116578537 -0.324592916141 O -1.973141529240 0.601331833505 0.484083165372 O 0.901075078405 -0.537647459271 0.507345129034 O 1.895744310244 0.801707553865 -1.105481411232 O 0.162270004819 1.464199940542 0.587779130992 C -1.148269104217 -1.553352415809 0.067462744650 C -1.544134198170 -2.757195152567 -0.770760794118 H -0.890550243552 -3.597282376120 -0.535369625831 H -2.577319223940 -3.025314937086 -0.551005726822 H -1.455593361587 -2.518490635851 -1.831295896204 C -1.144447403797 -1.808875634463 1.560343222871 H -2.133839392456 -2.170417113893 1.843824797413 H -0.399073551900 -2.566619057936 1.805549251729 H -0.926772292619 -0.895647826045 2.107299998857 C 2.946149406807 -1.261447040249 -0.623790636184 H 3.893805946551 -0.935440558453 -1.051504385070 H 3.131016092721 -1.937602822277 0.211112844312 H 2.352077079815 -1.753396847064 -1.390795751483 C 2.884630096534 0.637451977849 1.080369157684 H 2.939714159814 -0.081467539275 1.900326749250 H 3.895506135282 0.922819680956 0.783584499212 H 2.337162355282 1.523037911692 1.391883773512 C -0.959503340238 1.555573685371 -1.568883421501 H -1.971213412523 1.599991375827 -1.974185075457 H -0.388856517090 2.432718923484 -1.872856757710 H -0.443072838711 0.675838094956 -1.936557347608 C -1.576663410402 2.904785190826 0.496431459350 H -1.710546637960 2.841470983609 1.575336331502 H -0.883118914229 3.706150911872 0.250408526943 H -2.539545955902 3.070361021805 0.010834070265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013480 1.548265 -0.041584 2 6 0 2.201682 0.026036 -0.148896 3 8 0 0.148308 -1.195913 -0.441778 4 8 0 -2.071559 -0.559117 -0.324593 5 8 0 -1.973142 0.601332 0.484083 6 8 0 0.901075 -0.537647 0.507345 7 8 0 1.895744 0.801708 -1.105481 8 8 0 0.162270 1.464200 0.587779 9 6 0 -1.148269 -1.553352 0.067463 10 6 0 -1.544134 -2.757195 -0.770761 11 1 0 -0.890550 -3.597282 -0.535370 12 1 0 -2.577319 -3.025315 -0.551006 13 1 0 -1.455593 -2.518491 -1.831296 14 6 0 -1.144447 -1.808876 1.560343 15 1 0 -2.133839 -2.170417 1.843825 16 1 0 -0.399074 -2.566619 1.805549 17 1 0 -0.926772 -0.895648 2.107300 18 6 0 2.946149 -1.261447 -0.623791 19 1 0 3.893806 -0.935441 -1.051504 20 1 0 3.131016 -1.937603 0.211113 21 1 0 2.352077 -1.753397 -1.390796 22 6 0 2.884630 0.637452 1.080369 23 1 0 2.939714 -0.081468 1.900327 24 1 0 3.895506 0.922820 0.783584 25 1 0 2.337162 1.523038 1.391884 26 6 0 -0.959503 1.555574 -1.568883 27 1 0 -1.971213 1.599991 -1.974185 28 1 0 -0.388857 2.432719 -1.872857 29 1 0 -0.443073 0.675838 -1.936557 30 6 0 -1.576663 2.904785 0.496431 31 1 0 -1.710547 2.841471 1.575336 32 1 0 -0.883119 3.706151 0.250409 33 1 0 -2.539546 3.070361 0.010834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.558927 0.000000 3 O 3.006729 2.407339 0.000000 4 O 2.375012 4.316695 2.312370 0.000000 5 O 1.447052 4.261546 2.930505 1.417845 0.000000 6 O 2.884072 1.562040 1.378697 3.086930 3.091753 7 O 3.186348 1.268984 2.735786 4.266278 4.187498 8 O 1.336245 2.601962 2.852435 3.149004 2.305488 9 C 3.106459 3.709912 1.438124 1.412330 2.344494 10 C 4.398895 4.707890 2.325982 2.304082 3.610870 11 H 5.170647 4.779090 2.618122 3.266445 4.454172 12 H 4.860323 5.684302 3.284462 2.527685 3.819556 13 H 4.465091 4.762431 2.500495 2.547295 3.919455 14 C 3.722058 4.181504 2.460778 2.444262 2.766617 15 H 4.317241 5.252817 3.373698 2.702259 3.091490 16 H 4.552106 4.160005 2.688669 3.371169 3.776225 17 H 3.255446 3.965747 2.782760 2.708855 2.443495 18 C 4.890001 1.561208 2.804521 5.075449 5.375570 19 H 5.591975 2.145326 3.803730 6.021262 6.256259 20 H 5.421437 2.202078 3.142119 5.408696 5.707287 21 H 4.903908 2.175159 2.463335 4.704429 5.269481 22 C 4.157357 1.533408 3.628445 5.288620 4.894365 23 H 4.696252 2.180725 3.810431 5.503751 5.158305 24 H 5.016994 2.131380 4.475716 6.247404 5.885073 25 H 3.644484 2.152527 3.942853 5.168992 4.500263 26 C 1.528271 3.788000 3.173058 2.693853 2.480466 27 H 2.157517 4.818928 3.828541 2.719002 2.653377 28 H 2.127434 3.933834 3.937449 3.765593 3.379216 29 H 2.162734 3.257714 2.467296 2.602981 2.864640 30 C 1.564220 4.793698 4.546591 3.594109 2.337358 31 H 2.184654 5.119100 4.881041 3.912040 2.505596 32 H 2.181450 4.818577 5.056995 4.464921 3.298887 33 H 2.156015 5.636725 5.062659 3.674865 2.576991 6 7 8 9 10 6 O 0.000000 7 O 2.320441 0.000000 8 O 2.135344 2.512163 0.000000 9 C 2.329155 4.023447 3.330745 0.000000 10 C 3.541044 4.960906 4.751592 1.519396 0.000000 11 H 3.695746 5.238280 5.290416 2.146503 1.090104 12 H 4.405431 5.912854 5.381257 2.142746 1.089794 13 H 3.866118 4.773048 4.932670 2.152028 1.090667 14 C 2.628495 4.812955 3.656011 1.514595 2.548157 15 H 3.696325 5.811151 4.478863 2.123106 2.743742 16 H 2.737233 5.008584 4.248008 2.146846 2.825749 17 H 2.455412 4.601041 3.010621 2.154663 3.482776 18 C 2.446566 2.364738 4.080078 4.162608 4.735136 19 H 3.397748 2.648178 4.729681 5.201579 5.741846 20 H 2.649578 3.280722 4.530739 4.298903 4.846941 21 H 2.680745 2.611169 4.366113 3.797230 4.070936 22 C 2.375648 2.404749 2.887456 4.699987 5.879138 23 H 2.510886 3.302235 3.438905 4.715659 5.865077 24 H 3.343036 2.753595 3.777365 5.664268 6.748940 25 H 2.662927 2.636665 2.319526 4.833891 6.169432 26 C 3.486266 2.989230 2.432677 3.518335 4.424790 27 H 4.356321 4.042928 3.336743 3.845665 4.540452 28 H 4.019000 2.910063 2.701203 4.497812 5.429962 29 H 3.041700 2.485276 2.712974 3.079397 3.789081 30 C 4.241421 4.364250 2.259982 4.499170 5.802142 31 H 4.402228 4.934851 2.525784 4.680204 6.072638 32 H 4.610769 4.242206 2.496598 5.269359 6.576821 33 H 5.010202 5.105365 3.195689 4.828828 5.963401 11 12 13 14 15 11 H 0.000000 12 H 1.781174 0.000000 13 H 1.778339 1.776030 0.000000 14 C 2.766744 2.826772 3.479020 0.000000 15 H 3.040112 2.581228 3.753356 1.090858 0.000000 16 H 2.604557 3.241683 3.787505 1.090818 1.779846 17 H 3.779397 3.785020 4.292529 1.086522 1.775237 18 C 4.492684 5.798727 4.734297 4.669379 5.720283 19 H 5.499260 6.818617 5.632956 5.741832 6.800045 20 H 4.414155 5.860805 5.054290 4.485151 5.517124 21 H 3.827048 5.159648 3.908678 4.575804 5.546181 22 C 5.898777 6.775702 6.105351 4.737970 5.801037 23 H 5.741472 6.716616 6.259618 4.447460 5.487062 24 H 6.713963 7.698465 6.878552 5.785036 6.858953 25 H 6.352174 6.972407 6.411539 4.821995 5.816848 26 C 5.255933 4.963662 4.112538 4.598454 5.187355 27 H 5.499971 4.877116 4.153092 4.979639 5.368391 28 H 6.196893 6.027171 5.064991 5.508984 6.168269 29 H 4.519195 4.491469 3.352613 4.346728 5.025052 30 C 6.619082 6.104468 5.902956 4.851527 5.280492 31 H 6.825322 6.300143 6.356047 4.684700 5.036892 32 H 7.345586 6.987504 6.588428 5.674481 6.215893 33 H 6.890210 6.121630 5.983616 5.306056 5.566885 16 17 18 19 20 16 H 0.000000 17 H 1.778107 0.000000 18 C 4.335399 4.753124 0.000000 19 H 5.408541 5.763471 1.089620 0.000000 20 H 3.924210 4.598570 1.090150 1.783362 0.000000 21 H 4.294972 4.870653 1.087765 1.777948 1.790751 22 C 4.644854 4.234592 2.552207 2.835015 2.728959 23 H 4.163228 3.956696 2.786317 3.217587 2.516998 24 H 5.627078 5.321035 2.766406 2.611644 3.015657 25 H 4.937955 4.124940 3.491012 3.799658 3.741719 26 C 5.356617 4.418584 4.907436 5.479730 5.665953 27 H 5.841118 4.896692 5.847380 6.455866 6.582009 28 H 6.206783 5.216227 5.131208 5.510020 5.985996 29 H 4.951649 4.365354 4.118648 4.710420 4.921044 30 C 5.747762 4.178582 6.250458 6.860720 6.759614 31 H 5.569596 3.855301 6.584445 7.250801 6.938399 32 H 6.480772 4.962510 6.332815 6.786631 6.925805 33 H 6.291118 4.767120 7.018558 7.652648 7.568031 21 22 23 24 25 21 H 0.000000 22 C 3.479429 0.000000 23 H 3.737934 1.091884 0.000000 24 H 3.777862 1.091506 1.780237 0.000000 25 H 4.298669 1.086750 1.787742 1.777280 0.000000 26 C 4.684823 4.758030 5.469846 5.431906 4.431163 27 H 5.502399 5.816872 6.477373 6.517841 5.467947 28 H 5.026795 4.760277 5.624716 5.262342 4.349394 29 H 3.743247 4.491873 5.170922 5.126738 4.418821 30 C 6.379286 5.038345 5.593415 5.827116 4.246068 31 H 6.812904 5.120385 5.502192 5.977953 4.260970 32 H 6.554899 4.929673 5.628706 5.555760 4.054523 33 H 7.011504 6.040251 6.597461 6.827809 5.299414 26 27 28 29 30 26 C 0.000000 27 H 1.090779 0.000000 28 H 1.089689 1.790965 0.000000 29 H 1.084352 1.786250 1.758871 0.000000 30 C 2.542987 2.821720 2.692073 3.488935 0.000000 31 H 3.479039 3.769393 3.715371 4.316231 1.089022 32 H 2.817914 3.250950 2.524714 3.762879 1.087988 33 H 2.699375 2.534816 2.929222 3.731122 1.091038 31 32 33 31 H 0.000000 32 H 1.785425 0.000000 33 H 1.785300 1.790356 0.000000 Stoichiometry C9H18O6 Framework group C1[X(C9H18O6)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118758 1.485736 -0.064904 2 6 0 2.204794 0.213895 -0.113724 3 8 0 0.255002 -1.166204 -0.411918 4 8 0 -2.008457 -0.700431 -0.329088 5 8 0 -2.009372 0.475093 0.463646 6 8 0 0.943248 -0.439099 0.535944 7 8 0 1.852107 0.950602 -1.084907 8 8 0 0.052099 1.500929 0.578846 9 6 0 -1.016532 -1.615283 0.087813 10 6 0 -1.308470 -2.857342 -0.737188 11 1 0 -0.595323 -3.641394 -0.482215 12 1 0 -2.320679 -3.201079 -0.525222 13 1 0 -1.225390 -2.627052 -1.800023 14 6 0 -1.011587 -1.849329 1.584208 15 1 0 -1.973757 -2.281965 1.861745 16 1 0 -0.213367 -2.544098 1.848829 17 1 0 -0.871401 -0.914679 2.120217 18 6 0 3.051662 -1.018906 -0.561370 19 1 0 3.976733 -0.626877 -0.983068 20 1 0 3.277515 -1.667373 0.285334 21 1 0 2.506618 -1.565512 -1.327778 22 6 0 2.823561 0.892754 1.114127 23 1 0 2.923490 0.191471 1.945046 24 1 0 3.813158 1.250918 0.824641 25 1 0 2.205952 1.737799 1.406501 26 6 0 -1.046610 1.476300 -1.591441 27 1 0 -2.053654 1.437255 -2.008739 28 1 0 -0.541223 2.390488 -1.901709 29 1 0 -0.459699 0.633933 -1.940401 30 6 0 -1.790967 2.802164 0.446891 31 1 0 -1.932936 2.743494 1.525025 32 1 0 -1.157958 3.651046 0.197056 33 1 0 -2.757633 2.886564 -0.051904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421420 0.6077917 0.4262687 Standard basis: 6-311G(d,p) (5D, 7F) There are 378 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 378 basis functions, 624 primitive gaussians, 393 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1240.9668171537 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1240.9425618388 Hartrees. One-electron integrals computed using PRISM. NBasis= 378 RedAO= T NBF= 378 NBsUse= 378 1.00D-06 NBFU= 378 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -804.740191219 A.U. after 1 cycles Convg = 0.1995D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 378 NBasis= 378 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 378 NOA= 60 NOB= 60 NVA= 318 NVB= 318 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=5. 99 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.48D+02 9.20D+00. AX will form 99 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 99 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.53D+01 9.78D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 99 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.14D+00 1.45D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 99 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.53D-02 1.25D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 99 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.41D-04 1.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 99 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 8.74D-07 8.58D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 98 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.77D-09 5.22D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.91D-14 1.00D-09 XBig12= 2.61D-11 3.72D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.91D-14 1.00D-09 XBig12= 1.35D-13 3.12D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.91D-14 1.00D-09 XBig12= 6.82D-16 2.73D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 728 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 159.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35283 -19.33847 -19.31155 -19.30067 -19.27718 Alpha occ. eigenvalues -- -19.21309 -10.41330 -10.39485 -10.39151 -10.29399 Alpha occ. eigenvalues -- -10.29394 -10.28972 -10.28411 -10.27244 -10.26628 Alpha occ. eigenvalues -- -1.29187 -1.24555 -1.13884 -1.11238 -1.04547 Alpha occ. eigenvalues -- -0.99792 -0.87976 -0.85139 -0.85061 -0.81502 Alpha occ. eigenvalues -- -0.80019 -0.79789 -0.71487 -0.68012 -0.65767 Alpha occ. eigenvalues -- -0.61999 -0.61225 -0.59462 -0.57896 -0.57087 Alpha occ. eigenvalues -- -0.55477 -0.53477 -0.52872 -0.52176 -0.51274 Alpha occ. eigenvalues -- -0.50366 -0.50219 -0.50155 -0.48999 -0.48363 Alpha occ. eigenvalues -- -0.47794 -0.47542 -0.47429 -0.46233 -0.45825 Alpha occ. eigenvalues -- -0.45560 -0.44735 -0.44321 -0.43906 -0.40431 Alpha occ. eigenvalues -- -0.37189 -0.35943 -0.35086 -0.33691 -0.30589 Alpha virt. eigenvalues -- -0.11487 0.10366 0.10643 0.11627 0.14185 Alpha virt. eigenvalues -- 0.14613 0.15764 0.16242 0.16908 0.17737 Alpha virt. eigenvalues -- 0.17901 0.19014 0.19040 0.19674 0.20714 Alpha virt. eigenvalues -- 0.21451 0.22271 0.22814 0.23076 0.23243 Alpha virt. eigenvalues -- 0.24300 0.25080 0.25513 0.26504 0.27030 Alpha virt. eigenvalues -- 0.27877 0.28054 0.28758 0.31497 0.31655 Alpha virt. eigenvalues -- 0.33210 0.34626 0.35805 0.37039 0.38098 Alpha virt. eigenvalues -- 0.39111 0.40072 0.40754 0.41505 0.42051 Alpha virt. eigenvalues -- 0.44240 0.45947 0.47852 0.48325 0.49145 Alpha virt. eigenvalues -- 0.50014 0.50918 0.51895 0.52308 0.54286 Alpha virt. eigenvalues -- 0.55332 0.57879 0.59507 0.60940 0.62682 Alpha virt. eigenvalues -- 0.63327 0.63762 0.64375 0.64774 0.65665 Alpha virt. eigenvalues -- 0.65969 0.66403 0.66795 0.67074 0.67756 Alpha virt. eigenvalues -- 0.68250 0.68887 0.69053 0.69597 0.69969 Alpha virt. eigenvalues -- 0.70263 0.70768 0.70898 0.71257 0.72845 Alpha virt. eigenvalues -- 0.73549 0.74299 0.75238 0.79042 0.79878 Alpha virt. eigenvalues -- 0.81789 0.86780 0.87499 0.89448 0.90705 Alpha virt. eigenvalues -- 0.91783 0.94919 0.95571 0.96705 0.98524 Alpha virt. eigenvalues -- 0.99574 1.01026 1.03785 1.03925 1.06636 Alpha virt. eigenvalues -- 1.07808 1.09865 1.11667 1.13928 1.16080 Alpha virt. eigenvalues -- 1.17444 1.21163 1.21997 1.24501 1.26354 Alpha virt. eigenvalues -- 1.27823 1.29276 1.30790 1.32932 1.35196 Alpha virt. eigenvalues -- 1.36307 1.37710 1.39620 1.41417 1.42138 Alpha virt. eigenvalues -- 1.43052 1.44574 1.46439 1.48817 1.49941 Alpha virt. eigenvalues -- 1.50770 1.51721 1.52590 1.52841 1.53801 Alpha virt. eigenvalues -- 1.54118 1.55349 1.55882 1.56466 1.56818 Alpha virt. eigenvalues -- 1.57107 1.57834 1.58146 1.58894 1.59654 Alpha virt. eigenvalues -- 1.60773 1.61608 1.63101 1.63590 1.64457 Alpha virt. eigenvalues -- 1.65936 1.66743 1.67547 1.68494 1.69676 Alpha virt. eigenvalues -- 1.70305 1.70459 1.73156 1.73998 1.74729 Alpha virt. eigenvalues -- 1.76773 1.78151 1.79759 1.82623 1.83183 Alpha virt. eigenvalues -- 1.84474 1.86139 1.86619 1.88318 1.92015 Alpha virt. eigenvalues -- 1.92743 1.94460 1.94993 1.96661 1.97578 Alpha virt. eigenvalues -- 1.98082 1.98952 1.99189 1.99621 2.00512 Alpha virt. eigenvalues -- 2.02134 2.02904 2.04758 2.06749 2.16371 Alpha virt. eigenvalues -- 2.17433 2.19447 2.20822 2.21862 2.26014 Alpha virt. eigenvalues -- 2.30189 2.31796 2.32732 2.33420 2.34373 Alpha virt. eigenvalues -- 2.35618 2.36161 2.38359 2.39091 2.42251 Alpha virt. eigenvalues -- 2.44474 2.45529 2.47809 2.49617 2.49955 Alpha virt. eigenvalues -- 2.51021 2.51577 2.52312 2.53741 2.54870 Alpha virt. eigenvalues -- 2.56573 2.57665 2.58480 2.59065 2.59552 Alpha virt. eigenvalues -- 2.60163 2.60485 2.60831 2.61221 2.61547 Alpha virt. eigenvalues -- 2.62192 2.62759 2.64011 2.64265 2.64781 Alpha virt. eigenvalues -- 2.65953 2.66377 2.68276 2.68991 2.69404 Alpha virt. eigenvalues -- 2.70862 2.71831 2.72623 2.74235 2.75221 Alpha virt. eigenvalues -- 2.80444 2.82108 2.83101 2.85693 2.87140 Alpha virt. eigenvalues -- 2.88894 2.91194 2.92037 2.93789 2.94284 Alpha virt. eigenvalues -- 2.98381 2.99859 3.01268 3.02287 3.04045 Alpha virt. eigenvalues -- 3.04665 3.06170 3.07605 3.10725 3.11434 Alpha virt. eigenvalues -- 3.17556 3.19232 3.23768 3.24280 3.26035 Alpha virt. eigenvalues -- 3.28027 3.31021 3.36997 3.38605 3.38930 Alpha virt. eigenvalues -- 3.42421 3.46319 3.46520 3.50324 3.58236 Alpha virt. eigenvalues -- 3.60909 3.62049 3.85119 3.85958 3.87272 Alpha virt. eigenvalues -- 3.87864 3.89155 3.89670 3.90399 3.91792 Alpha virt. eigenvalues -- 3.92055 3.92921 3.93316 3.94033 3.95064 Alpha virt. eigenvalues -- 3.97688 4.03680 4.10802 4.12447 4.20563 Alpha virt. eigenvalues -- 4.23334 4.26599 4.31643 4.35732 4.37970 Alpha virt. eigenvalues -- 4.91375 4.98991 5.05195 5.08738 5.10682 Alpha virt. eigenvalues -- 5.14105 5.15355 5.17037 5.21884 5.27962 Alpha virt. eigenvalues -- 5.28530 5.33650 5.44746 5.55058 5.76363 Alpha virt. eigenvalues -- 5.79838 5.99105 6.01187 23.74025 23.77239 Alpha virt. eigenvalues -- 23.84503 24.01848 24.02804 24.03414 24.06887 Alpha virt. eigenvalues -- 24.07425 24.08054 49.91677 49.94785 49.98510 Alpha virt. eigenvalues -- 50.03734 50.07827 50.12903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.969786 -0.002063 0.006300 -0.063312 0.195123 -0.006258 2 C -0.002063 4.952079 -0.043179 -0.000236 0.000219 0.038173 3 O 0.006300 -0.043179 8.143767 -0.060355 0.001522 0.035801 4 O -0.063312 -0.000236 -0.060355 8.120828 0.073929 0.001939 5 O 0.195123 0.000219 0.001522 0.073929 8.180282 0.002280 6 O -0.006258 0.038173 0.035801 0.001939 0.002280 8.273056 7 O -0.005886 0.458757 0.004473 0.000015 -0.000052 -0.080568 8 O 0.303384 -0.001715 -0.012618 0.002688 -0.064667 0.017449 9 C -0.009380 0.003096 0.187057 0.222704 -0.061534 -0.054400 10 C -0.000616 -0.000120 -0.035269 -0.041908 0.006102 0.004193 11 H 0.000032 -0.000060 0.001915 0.003847 -0.000204 -0.000392 12 H 0.000044 0.000005 0.004096 0.004208 -0.000254 -0.000205 13 H -0.000286 -0.000053 -0.000755 0.000795 -0.000224 -0.000115 14 C -0.003267 -0.000163 -0.059486 -0.059244 -0.009155 -0.005710 15 H 0.000270 0.000041 0.003596 0.002577 -0.000450 0.000656 16 H 0.000149 -0.000156 0.000848 0.003668 0.000295 0.001865 17 H -0.000336 -0.000327 -0.004372 -0.006539 0.011860 0.001692 18 C -0.000230 0.297987 -0.008470 0.000014 0.000001 -0.023044 19 H -0.000005 -0.032423 0.000136 0.000000 0.000000 0.004166 20 H 0.000014 -0.030467 0.000947 0.000005 0.000001 -0.001925 21 H 0.000028 -0.024787 0.011610 0.000051 -0.000003 -0.009841 22 C 0.000406 0.319387 0.004603 0.000009 -0.000046 -0.044300 23 H 0.000100 -0.029557 -0.000373 -0.000004 -0.000003 0.004656 24 H 0.000004 -0.034471 -0.000158 0.000000 0.000000 0.003915 25 H -0.001183 -0.023176 0.000078 -0.000015 0.000139 -0.003523 26 C 0.307127 -0.002086 -0.005426 0.001340 -0.072865 -0.002812 27 H -0.031028 0.000066 0.000082 0.001107 0.001634 0.000063 28 H -0.028313 -0.000479 0.000204 0.000639 0.003337 0.000009 29 H -0.015073 -0.000666 0.007373 0.003277 -0.001631 -0.002313 30 C 0.308278 0.000258 -0.000344 0.005588 -0.038148 0.001194 31 H -0.024641 -0.000028 0.000016 -0.000200 0.000359 -0.000184 32 H -0.031963 0.000022 0.000005 -0.000194 0.003938 -0.000026 33 H -0.034000 -0.000011 0.000033 -0.000419 0.003751 -0.000050 7 8 9 10 11 12 1 C -0.005886 0.303384 -0.009380 -0.000616 0.000032 0.000044 2 C 0.458757 -0.001715 0.003096 -0.000120 -0.000060 0.000005 3 O 0.004473 -0.012618 0.187057 -0.035269 0.001915 0.004096 4 O 0.000015 0.002688 0.222704 -0.041908 0.003847 0.004208 5 O -0.000052 -0.064667 -0.061534 0.006102 -0.000204 -0.000254 6 O -0.080568 0.017449 -0.054400 0.004193 -0.000392 -0.000205 7 O 8.019714 0.021096 -0.001014 0.000015 0.000004 -0.000001 8 O 0.021096 8.060273 0.002939 -0.000053 0.000003 -0.000003 9 C -0.001014 0.002939 5.050658 0.330652 -0.034690 -0.035046 10 C 0.000015 -0.000053 0.330652 4.896764 0.401826 0.403630 11 H 0.000004 0.000003 -0.034690 0.401826 0.533557 -0.018223 12 H -0.000001 -0.000003 -0.035046 0.403630 -0.018223 0.519696 13 H -0.000045 -0.000003 -0.025466 0.399461 -0.020209 -0.018228 14 C 0.000062 -0.001678 0.319665 -0.063206 -0.003253 -0.005214 15 H 0.000003 -0.000013 -0.030756 -0.005009 0.000039 0.001976 16 H 0.000015 0.000036 -0.032218 -0.005480 0.001904 0.000234 17 H 0.000041 0.005846 -0.019554 0.005407 0.000042 -0.000127 18 C -0.056925 0.003689 0.000153 0.000101 0.000024 0.000000 19 H 0.000208 -0.000056 0.000042 -0.000013 0.000000 0.000000 20 H 0.003845 -0.000226 -0.000103 -0.000026 0.000050 0.000002 21 H 0.005018 -0.000189 -0.001095 0.000220 0.000146 0.000007 22 C -0.057102 -0.023585 -0.000563 0.000021 0.000004 -0.000001 23 H 0.004654 0.000686 -0.000103 0.000004 -0.000004 0.000000 24 H 0.001725 0.000311 0.000018 -0.000001 0.000000 0.000000 25 H -0.000516 0.014893 -0.000030 0.000002 -0.000001 0.000000 26 C -0.001677 -0.061209 -0.001505 -0.000190 0.000003 0.000016 27 H 0.000579 0.003998 0.000047 0.000023 0.000001 -0.000004 28 H 0.001958 0.002050 0.000118 -0.000004 0.000000 0.000000 29 H 0.014224 -0.005258 -0.003777 -0.000218 -0.000001 0.000016 30 C 0.000492 -0.044878 -0.000350 0.000026 -0.000001 0.000000 31 H -0.000028 0.000479 -0.000042 0.000000 0.000000 -0.000001 32 H -0.000098 0.002197 0.000032 -0.000002 0.000000 0.000000 33 H -0.000051 0.005064 0.000070 -0.000007 0.000000 -0.000001 13 14 15 16 17 18 1 C -0.000286 -0.003267 0.000270 0.000149 -0.000336 -0.000230 2 C -0.000053 -0.000163 0.000041 -0.000156 -0.000327 0.297987 3 O -0.000755 -0.059486 0.003596 0.000848 -0.004372 -0.008470 4 O 0.000795 -0.059244 0.002577 0.003668 -0.006539 0.000014 5 O -0.000224 -0.009155 -0.000450 0.000295 0.011860 0.000001 6 O -0.000115 -0.005710 0.000656 0.001865 0.001692 -0.023044 7 O -0.000045 0.000062 0.000003 0.000015 0.000041 -0.056925 8 O -0.000003 -0.001678 -0.000013 0.000036 0.005846 0.003689 9 C -0.025466 0.319665 -0.030756 -0.032218 -0.019554 0.000153 10 C 0.399461 -0.063206 -0.005009 -0.005480 0.005407 0.000101 11 H -0.020209 -0.003253 0.000039 0.001904 0.000042 0.000024 12 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-0.000001 -0.000003 -0.000019 0.000076 29 H 0.000531 0.000561 -0.000012 0.000003 0.000008 -0.000329 30 C 0.000004 -0.000101 -0.000009 0.000005 -0.000309 0.000018 31 H 0.000000 0.000004 -0.000003 -0.000002 0.000488 -0.000002 32 H 0.000000 0.000003 0.000000 0.000000 -0.000028 -0.000001 33 H -0.000001 0.000016 -0.000001 0.000000 -0.000037 -0.000002 19 20 21 22 23 24 1 C -0.000005 0.000014 0.000028 0.000406 0.000100 0.000004 2 C -0.032423 -0.030467 -0.024787 0.319387 -0.029557 -0.034471 3 O 0.000136 0.000947 0.011610 0.004603 -0.000373 -0.000158 4 O 0.000000 0.000005 0.000051 0.000009 -0.000004 0.000000 5 O 0.000000 0.000001 -0.000003 -0.000046 -0.000003 0.000000 6 O 0.004166 -0.001925 -0.009841 -0.044300 0.004656 0.003915 7 O 0.000208 0.003845 0.005018 -0.057102 0.004654 0.001725 8 O -0.000056 -0.000226 -0.000189 -0.023585 0.000686 0.000311 9 C 0.000042 -0.000103 -0.001095 -0.000563 -0.000103 0.000018 10 C -0.000013 -0.000026 0.000220 0.000021 0.000004 -0.000001 11 H 0.000000 0.000050 0.000146 0.000004 -0.000004 0.000000 12 H 0.000000 0.000002 0.000007 -0.000001 0.000000 0.000000 13 H -0.000001 -0.000005 0.000079 -0.000002 0.000002 0.000000 14 C 0.000003 -0.000013 0.000083 -0.000018 0.000146 0.000001 15 H 0.000000 0.000000 -0.000002 -0.000005 -0.000004 0.000000 16 H 0.000001 0.000070 -0.000003 -0.000025 0.000046 0.000000 17 H 0.000000 -0.000021 -0.000011 0.000134 0.000052 0.000001 18 C 0.405890 0.386321 0.392783 -0.080221 0.000154 -0.002379 19 H 0.526410 -0.023764 -0.018551 -0.005055 0.000483 0.001576 20 H -0.023764 0.558706 -0.018932 0.001818 -0.000707 -0.000365 21 H -0.018551 -0.018932 0.508525 0.008302 -0.000636 -0.000019 22 C -0.005055 0.001818 0.008302 4.970496 0.375466 0.402098 23 H 0.000483 -0.000707 -0.000636 0.375466 0.571575 -0.022422 24 H 0.001576 -0.000365 -0.000019 0.402098 -0.022422 0.541339 25 H 0.000049 0.000069 -0.000363 0.401788 -0.018655 -0.016921 26 C 0.000013 -0.000008 -0.000151 0.000006 -0.000006 0.000002 27 H -0.000001 -0.000001 -0.000001 -0.000004 0.000000 0.000000 28 H 0.000002 -0.000004 -0.000019 -0.000077 0.000007 0.000006 29 H -0.000040 0.000014 0.000634 0.000656 -0.000049 -0.000018 30 C -0.000001 -0.000001 -0.000001 -0.000175 0.000011 0.000004 31 H 0.000000 0.000000 0.000000 0.000018 -0.000005 0.000000 32 H 0.000000 0.000000 0.000000 -0.000016 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000009 -0.000001 0.000000 25 26 27 28 29 30 1 C -0.001183 0.307127 -0.031028 -0.028313 -0.015073 0.308278 2 C -0.023176 -0.002086 0.000066 -0.000479 -0.000666 0.000258 3 O 0.000078 -0.005426 0.000082 0.000204 0.007373 -0.000344 4 O -0.000015 0.001340 0.001107 0.000639 0.003277 0.005588 5 O 0.000139 -0.072865 0.001634 0.003337 -0.001631 -0.038148 6 O -0.003523 -0.002812 0.000063 0.000009 -0.002313 0.001194 7 O -0.000516 -0.001677 0.000579 0.001958 0.014224 0.000492 8 O 0.014893 -0.061209 0.003998 0.002050 -0.005258 -0.044878 9 C -0.000030 -0.001505 0.000047 0.000118 -0.003777 -0.000350 10 C 0.000002 -0.000190 0.000023 -0.000004 -0.000218 0.000026 11 H -0.000001 0.000003 0.000001 0.000000 -0.000001 -0.000001 12 H 0.000000 0.000016 -0.000004 0.000000 0.000016 0.000000 13 H 0.000000 0.000247 0.000037 0.000008 0.000531 0.000004 14 C 0.000004 0.000973 0.000034 0.000005 0.000561 -0.000101 15 H 0.000000 -0.000007 0.000000 -0.000001 -0.000012 -0.000009 16 H -0.000002 -0.000017 -0.000002 -0.000003 0.000003 0.000005 17 H 0.000070 0.000938 -0.000047 -0.000019 0.000008 -0.000309 18 C 0.004944 0.000129 0.000011 0.000076 -0.000329 0.000018 19 H 0.000049 0.000013 -0.000001 0.000002 -0.000040 -0.000001 20 H 0.000069 -0.000008 -0.000001 -0.000004 0.000014 -0.000001 21 H -0.000363 -0.000151 -0.000001 -0.000019 0.000634 -0.000001 22 C 0.401788 0.000006 -0.000004 -0.000077 0.000656 -0.000175 23 H -0.018655 -0.000006 0.000000 0.000007 -0.000049 0.000011 24 H -0.016921 0.000002 0.000000 0.000006 -0.000018 0.000004 25 H 0.482600 0.000155 -0.000005 0.000044 0.000018 0.000198 26 C 0.000155 4.973572 0.387701 0.397214 0.395941 -0.064491 27 H -0.000005 0.387701 0.561625 -0.022494 -0.020835 -0.005485 28 H 0.000044 0.397214 -0.022494 0.539751 -0.019060 -0.004794 29 H 0.000018 0.395941 -0.020835 -0.019060 0.484820 0.004509 30 C 0.000198 -0.064491 -0.005485 -0.004794 0.004509 4.948697 31 H 0.000014 0.008785 -0.000316 -0.000002 -0.000272 0.395544 32 H 0.000042 -0.005982 0.000512 0.001834 -0.000081 0.401940 33 H -0.000013 -0.003407 0.001438 -0.000466 0.000404 0.391350 31 32 33 1 C -0.024641 -0.031963 -0.034000 2 C -0.000028 0.000022 -0.000011 3 O 0.000016 0.000005 0.000033 4 O -0.000200 -0.000194 -0.000419 5 O 0.000359 0.003938 0.003751 6 O -0.000184 -0.000026 -0.000050 7 O -0.000028 -0.000098 -0.000051 8 O 0.000479 0.002197 0.005064 9 C -0.000042 0.000032 0.000070 10 C 0.000000 -0.000002 -0.000007 11 H 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 -0.000001 13 H 0.000000 0.000000 -0.000001 14 C 0.000004 0.000003 0.000016 15 H -0.000003 0.000000 -0.000001 16 H -0.000002 0.000000 0.000000 17 H 0.000488 -0.000028 -0.000037 18 C -0.000002 -0.000001 -0.000002 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000018 -0.000016 0.000009 23 H -0.000005 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 25 H 0.000014 0.000042 -0.000013 26 C 0.008785 -0.005982 -0.003407 27 H -0.000316 0.000512 0.001438 28 H -0.000002 0.001834 -0.000466 29 H -0.000272 -0.000081 0.000404 30 C 0.395544 0.401940 0.391350 31 H 0.513894 -0.019081 -0.020378 32 H -0.019081 0.517727 -0.018464 33 H -0.020378 -0.018464 0.534550 Mulliken atomic charges: 1 1 C 0.166793 2 C 0.156131 3 O -0.183657 4 O -0.216802 5 O -0.235539 6 O -0.155440 7 O -0.332933 8 O -0.230933 9 C 0.194374 10 C -0.296326 11 H 0.133640 12 H 0.143376 13 H 0.147984 14 C -0.264818 15 H 0.132408 16 H 0.127469 17 H 0.163391 18 C -0.276316 19 H 0.140931 20 H 0.124706 21 H 0.147118 22 C -0.274027 23 H 0.114487 24 H 0.125755 25 H 0.159295 26 C -0.252321 27 H 0.121268 28 H 0.128473 29 H 0.156648 30 C -0.299028 31 H 0.145584 32 H 0.147684 33 H 0.140623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166793 2 C 0.156131 3 O -0.183657 4 O -0.216802 5 O -0.235539 6 O -0.155440 7 O -0.332933 8 O -0.230933 9 C 0.194374 10 C 0.128675 14 C 0.158451 18 C 0.136439 22 C 0.125511 26 C 0.154069 30 C 0.134862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.296755 2 C 0.031258 3 O -0.613749 4 O -0.372460 5 O -0.434152 6 O 0.162276 7 O -0.381565 8 O 0.002745 9 C 0.803768 10 C -0.014250 11 H 0.016869 12 H 0.014626 13 H 0.028015 14 C -0.064328 15 H 0.015205 16 H 0.022475 17 H 0.043790 18 C 0.248017 19 H -0.006900 20 H -0.042800 21 H 0.003790 22 C 0.039521 23 H -0.009028 24 H 0.016044 25 H 0.026695 26 C 0.021163 27 H 0.011921 28 H 0.010152 29 H 0.024271 30 C 0.126517 31 H 0.019087 32 H 0.025587 33 H -0.071316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.296755 2 C 0.031258 3 O -0.613749 4 O -0.372460 5 O -0.434152 6 O 0.162276 7 O -0.381565 8 O 0.002745 9 C 0.803768 10 C 0.045260 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.017143 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.202107 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.073232 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.067507 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 C 0.099875 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2989.3533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0124 Y= -2.0394 Z= 1.0643 Tot= 2.3004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5066 YY= -80.3018 ZZ= -91.2984 XY= -3.8615 XZ= 3.1974 YZ= 0.7293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1377 YY= 6.0672 ZZ= -4.9295 XY= -3.8615 XZ= 3.1974 YZ= 0.7293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8353 YYY= -1.4842 ZZZ= 2.1721 XYY= -21.3841 XXY= -2.3580 XXZ= 4.0802 XZZ= -6.9076 YZZ= -4.0082 YYZ= 1.8018 XYZ= 5.4517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1777.0211 YYYY= -1432.6705 ZZZZ= -552.8975 XXXY= -1.7863 XXXZ= -2.8391 YYYX= -0.5960 YYYZ= 5.2164 ZZZX= -2.8890 ZZZY= 9.8782 XXYY= -530.5827 XXZZ= -401.8984 YYZZ= -338.0720 XXYZ= 4.7868 YYXZ= 2.3427 ZZXY= -5.7793 N-N= 1.240942561839D+03 E-N=-4.369383149692D+03 KE= 8.021078762885D+02 Exact polarizability: 199.516 -23.399 165.366 -7.741 3.492 113.930 Approx polarizability: 215.231 -29.890 188.408 -28.649 10.165 149.342 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -451.7436 -16.5644 -12.7760 -8.6880 0.0004 0.0007 Low frequencies --- 0.0009 53.9170 67.5401 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -451.7427 53.0878 67.3724 Red. masses -- 10.3911 4.4542 3.4093 Frc consts -- 1.2494 0.0074 0.0091 IR Inten -- 80.0747 4.6765 1.1663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 0.03 -0.01 -0.03 0.03 -0.03 -0.03 2 6 -0.41 -0.26 0.29 0.03 0.03 0.03 0.02 0.05 0.00 3 8 0.04 -0.06 -0.10 -0.05 0.05 -0.01 -0.01 -0.05 0.03 4 8 0.02 0.02 0.01 -0.06 0.00 0.15 0.00 -0.02 -0.02 5 8 0.06 0.01 0.01 0.13 0.00 0.15 -0.02 0.00 -0.06 6 8 0.37 -0.18 0.00 -0.09 0.06 0.00 -0.01 -0.02 0.00 7 8 -0.22 -0.04 0.14 0.05 0.09 0.07 -0.05 0.18 0.13 8 8 0.03 0.26 -0.17 0.07 0.13 -0.11 0.00 -0.04 0.03 9 6 0.07 0.03 -0.02 -0.01 -0.03 0.00 -0.02 -0.02 0.03 10 6 0.00 0.01 0.01 -0.04 0.06 -0.12 -0.03 -0.06 0.10 11 1 -0.01 0.00 0.01 -0.04 0.03 -0.21 -0.04 -0.05 0.14 12 1 0.00 0.04 0.02 -0.03 0.04 -0.14 -0.03 -0.03 0.11 13 1 0.00 -0.01 0.00 -0.05 0.16 -0.10 -0.02 -0.11 0.09 14 6 0.04 0.02 -0.01 0.06 -0.18 -0.03 -0.04 0.06 0.05 15 1 0.02 0.06 -0.02 0.10 -0.28 -0.04 -0.05 0.09 0.06 16 1 0.02 -0.01 -0.01 0.12 -0.15 -0.12 -0.06 0.06 0.09 17 1 0.08 0.02 -0.02 0.00 -0.22 0.06 -0.02 0.08 0.00 18 6 0.02 0.06 -0.06 -0.06 0.00 0.00 -0.04 0.11 -0.22 19 1 -0.08 0.26 -0.07 -0.01 -0.06 0.06 -0.02 0.15 -0.15 20 1 0.11 0.09 -0.07 -0.14 -0.07 -0.03 -0.05 -0.06 -0.35 21 1 0.04 0.00 -0.03 -0.07 0.08 -0.05 -0.05 0.27 -0.32 22 6 -0.03 -0.06 0.03 0.00 -0.06 0.08 0.04 -0.13 0.08 23 1 0.14 0.04 0.10 -0.05 -0.11 0.05 0.18 -0.28 -0.07 24 1 -0.11 -0.07 -0.24 0.03 -0.08 0.14 -0.03 0.05 0.07 25 1 -0.02 -0.06 0.05 0.02 -0.06 0.12 -0.03 -0.25 0.29 26 6 -0.04 0.04 -0.03 -0.06 -0.17 -0.04 0.09 -0.05 -0.03 27 1 -0.04 0.00 0.00 -0.08 -0.30 0.02 0.09 0.01 -0.05 28 1 -0.06 0.04 -0.06 -0.15 -0.16 -0.16 0.15 -0.08 -0.02 29 1 -0.02 0.01 0.05 -0.01 -0.16 0.01 0.04 -0.09 0.00 30 6 -0.08 0.03 -0.01 0.00 0.02 -0.14 0.05 0.00 -0.07 31 1 -0.03 0.02 -0.01 0.05 0.13 -0.13 0.02 0.03 -0.08 32 1 -0.11 0.05 -0.03 -0.04 0.02 -0.26 0.07 -0.02 -0.08 33 1 -0.11 0.00 0.04 -0.02 -0.08 -0.12 0.06 0.01 -0.10 4 5 6 A A A Frequencies -- 119.6424 136.6707 143.2759 Red. masses -- 4.2333 2.6335 2.6466 Frc consts -- 0.0357 0.0290 0.0320 IR Inten -- 5.0441 1.8690 8.1124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.04 0.04 2 6 -0.01 -0.06 0.03 0.02 0.03 0.00 -0.03 0.00 0.00 3 8 -0.04 0.13 -0.16 -0.01 -0.07 -0.06 -0.04 0.07 -0.04 4 8 -0.06 -0.03 0.03 0.00 0.00 0.01 -0.07 0.00 0.05 5 8 -0.09 0.00 -0.01 0.02 0.00 0.00 -0.06 0.02 0.02 6 8 0.03 0.03 -0.12 -0.02 -0.05 -0.07 0.06 -0.07 0.00 7 8 0.17 0.01 0.00 0.03 0.04 0.01 -0.07 -0.02 -0.01 8 8 -0.07 0.00 0.04 0.05 -0.04 -0.10 -0.03 -0.09 0.12 9 6 0.03 0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.03 -0.01 10 6 0.04 -0.02 0.09 -0.10 -0.04 0.06 -0.03 0.05 -0.04 11 1 0.16 0.07 0.03 -0.12 -0.06 0.05 0.02 0.07 -0.13 12 1 0.11 -0.11 0.25 -0.10 0.00 0.13 0.00 0.00 0.00 13 1 -0.13 -0.07 0.07 -0.16 -0.09 0.05 -0.10 0.11 -0.04 14 6 0.20 0.14 0.00 0.04 0.02 0.00 0.05 -0.01 -0.02 15 1 0.27 0.06 0.11 0.04 0.03 0.05 0.08 -0.06 0.01 16 1 0.30 0.23 -0.04 0.04 0.02 -0.01 0.09 0.02 -0.06 17 1 0.16 0.18 -0.06 0.06 0.03 -0.02 0.03 -0.01 -0.01 18 6 -0.02 -0.10 0.02 0.11 0.09 0.04 0.07 0.07 -0.01 19 1 0.04 -0.12 0.15 0.07 0.15 0.02 -0.07 0.15 -0.23 20 1 -0.17 -0.17 0.01 0.17 0.14 0.07 0.32 0.21 0.03 21 1 0.01 0.00 -0.07 0.15 0.01 0.07 0.00 -0.11 0.16 22 6 -0.01 -0.16 0.09 -0.14 0.01 0.10 -0.04 0.05 -0.02 23 1 -0.08 -0.21 0.06 -0.45 0.04 0.16 -0.30 0.14 0.09 24 1 0.02 -0.20 0.15 0.00 -0.18 0.31 0.08 -0.22 0.07 25 1 0.02 -0.14 0.11 -0.05 0.13 -0.09 0.10 0.22 -0.22 26 6 -0.02 0.00 0.01 -0.10 0.03 -0.03 0.13 -0.11 0.04 27 1 0.00 -0.01 -0.01 -0.14 0.20 0.05 0.15 -0.06 -0.02 28 1 -0.02 0.01 0.03 0.01 -0.04 -0.05 0.21 -0.16 0.03 29 1 0.00 0.01 0.03 -0.28 -0.06 -0.12 0.09 -0.16 0.11 30 6 -0.11 -0.01 -0.02 0.11 0.00 0.07 0.05 0.03 -0.11 31 1 -0.15 -0.01 -0.02 0.23 -0.02 0.09 -0.01 0.14 -0.11 32 1 -0.12 0.00 0.00 0.11 -0.02 0.02 0.11 -0.02 -0.15 33 1 -0.10 -0.04 -0.06 0.06 0.05 0.18 0.08 0.04 -0.17 7 8 9 A A A Frequencies -- 150.2239 171.6764 197.8190 Red. masses -- 1.2728 1.7434 1.5610 Frc consts -- 0.0169 0.0303 0.0360 IR Inten -- 0.6113 0.4608 0.6207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.00 0.03 0.03 2 6 0.00 -0.01 0.01 -0.02 -0.01 0.03 0.00 0.01 -0.02 3 8 -0.01 0.02 -0.02 -0.02 0.09 0.02 0.02 -0.07 0.00 4 8 -0.03 0.00 0.02 -0.03 -0.03 0.01 0.03 0.01 0.00 5 8 -0.02 0.01 0.01 -0.03 0.00 -0.03 0.03 -0.01 0.02 6 8 0.02 -0.02 -0.01 0.00 0.03 0.05 0.00 0.00 -0.03 7 8 0.00 -0.03 -0.01 -0.05 -0.01 0.03 0.03 0.01 -0.03 8 8 0.00 -0.04 0.00 0.01 -0.03 -0.03 -0.01 0.05 0.05 9 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 10 6 -0.02 0.02 -0.02 0.12 0.00 -0.02 -0.06 -0.01 0.00 11 1 -0.01 0.02 -0.06 0.16 0.05 0.01 -0.14 -0.07 0.03 12 1 -0.02 0.01 0.01 0.13 -0.07 -0.08 -0.10 0.08 -0.01 13 1 -0.06 0.04 -0.02 0.17 0.02 -0.01 -0.02 -0.03 0.00 14 6 0.03 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.00 15 1 0.04 -0.02 0.01 0.04 -0.09 -0.02 0.00 -0.01 0.01 16 1 0.05 0.01 -0.03 0.07 0.07 0.01 0.00 -0.06 -0.02 17 1 0.02 0.00 0.00 -0.09 0.00 0.01 0.04 -0.04 0.01 18 6 0.05 0.01 0.04 -0.07 -0.03 0.00 0.00 -0.01 0.00 19 1 0.10 0.04 0.18 -0.08 -0.06 -0.05 0.05 -0.01 0.09 20 1 -0.07 -0.05 0.02 -0.04 -0.02 0.00 -0.08 -0.04 0.00 21 1 0.14 0.08 -0.07 -0.12 -0.03 0.04 0.04 0.04 -0.05 22 6 -0.04 0.04 0.00 0.05 -0.01 0.00 -0.01 0.01 -0.02 23 1 0.43 -0.05 -0.13 0.02 0.01 0.02 -0.03 0.02 -0.01 24 1 -0.27 0.52 -0.16 0.07 -0.09 -0.03 -0.01 0.01 -0.01 25 1 -0.34 -0.27 0.27 0.11 0.04 -0.01 -0.02 0.01 -0.03 26 6 -0.01 -0.03 0.00 -0.06 0.02 -0.03 0.07 0.03 0.03 27 1 -0.02 0.06 0.01 -0.10 0.47 0.02 0.08 0.47 -0.02 28 1 0.07 -0.07 -0.01 0.31 -0.18 -0.01 0.48 -0.17 0.10 29 1 -0.09 -0.08 -0.01 -0.46 -0.22 -0.13 -0.28 -0.20 0.01 30 6 0.06 0.02 -0.01 0.09 0.00 0.02 -0.11 0.00 -0.05 31 1 0.08 0.05 -0.01 0.27 0.06 0.05 0.06 0.14 -0.02 32 1 0.09 -0.01 -0.04 0.05 -0.02 -0.13 -0.27 0.06 -0.27 33 1 0.05 0.05 0.01 0.00 -0.01 0.18 -0.20 -0.21 0.09 10 11 12 A A A Frequencies -- 198.7491 212.6804 231.4730 Red. masses -- 1.0344 2.6795 1.3821 Frc consts -- 0.0241 0.0714 0.0436 IR Inten -- 0.1594 0.7641 0.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 -0.01 0.01 -0.03 -0.01 0.02 2 6 0.00 0.00 0.00 0.12 -0.02 -0.01 -0.02 0.00 0.01 3 8 0.00 0.01 -0.01 0.02 0.01 0.04 0.05 -0.04 0.02 4 8 -0.01 0.00 0.01 -0.01 0.03 0.00 0.03 0.02 -0.01 5 8 -0.01 0.01 0.00 -0.06 0.01 0.02 -0.05 0.01 0.01 6 8 0.00 0.00 -0.01 0.08 -0.05 0.03 0.04 0.00 0.00 7 8 0.00 0.00 0.00 0.10 -0.01 0.02 -0.01 0.00 -0.01 8 8 -0.01 -0.01 0.01 -0.05 0.00 -0.02 -0.03 -0.04 0.02 9 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.02 0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.07 -0.04 0.01 0.04 -0.03 11 1 -0.34 -0.18 0.40 -0.04 0.04 -0.05 0.00 0.02 -0.05 12 1 -0.19 0.33 -0.40 -0.03 0.08 -0.10 0.00 0.05 -0.06 13 1 0.54 -0.14 0.01 0.04 0.11 -0.03 0.03 0.07 -0.02 14 6 0.03 0.00 0.00 -0.10 0.04 0.01 -0.01 0.02 0.00 15 1 0.09 -0.14 -0.01 -0.18 0.19 -0.03 -0.05 0.11 -0.01 16 1 0.13 0.12 0.00 -0.22 -0.09 0.05 -0.07 -0.05 0.01 17 1 -0.11 0.02 0.00 0.02 0.02 0.00 0.06 0.01 -0.01 18 6 0.01 0.00 0.00 0.15 0.01 -0.05 0.00 0.00 -0.01 19 1 0.00 0.01 -0.01 0.00 0.08 -0.32 0.20 0.00 0.43 20 1 0.02 0.01 0.00 0.43 0.15 -0.02 -0.39 -0.25 -0.10 21 1 0.01 -0.01 0.00 0.04 -0.15 0.15 0.20 0.29 -0.35 22 6 -0.01 -0.01 0.00 0.11 -0.06 0.02 0.01 0.01 -0.01 23 1 -0.01 -0.01 0.00 0.16 -0.11 -0.03 -0.16 0.06 0.06 24 1 -0.01 0.00 0.01 0.08 0.01 0.02 0.10 -0.18 0.03 25 1 -0.01 -0.01 0.00 0.07 -0.11 0.10 0.13 0.13 -0.13 26 6 -0.01 -0.01 0.00 -0.15 -0.05 0.00 -0.06 -0.05 0.02 27 1 -0.01 -0.04 0.00 -0.18 -0.01 0.07 -0.07 -0.12 0.05 28 1 -0.04 0.01 0.00 -0.12 -0.08 -0.06 -0.12 -0.04 -0.03 29 1 0.02 0.01 0.01 -0.23 -0.09 -0.02 -0.03 -0.04 0.03 30 6 0.00 0.01 0.00 -0.09 0.00 -0.03 0.04 0.04 -0.02 31 1 -0.02 0.00 0.00 0.06 0.11 -0.01 0.11 0.14 -0.01 32 1 0.02 0.00 0.02 -0.17 0.02 -0.20 0.05 0.00 -0.14 33 1 0.02 0.03 -0.02 -0.16 -0.12 0.09 0.00 0.04 0.04 13 14 15 A A A Frequencies -- 245.0134 254.6002 269.4941 Red. masses -- 1.2912 2.0794 1.7135 Frc consts -- 0.0457 0.0794 0.0733 IR Inten -- 0.7100 1.3814 2.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.05 -0.02 0.00 -0.01 -0.02 0.03 2 6 0.02 0.00 0.00 0.02 -0.01 -0.02 -0.06 0.01 0.01 3 8 0.03 -0.04 0.03 -0.07 0.10 -0.02 0.05 -0.04 -0.03 4 8 0.01 0.00 0.03 -0.08 -0.01 0.02 0.04 0.02 -0.02 5 8 -0.03 0.02 -0.01 0.06 -0.03 0.04 0.02 -0.03 0.04 6 8 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.06 -0.05 7 8 0.01 0.00 0.01 0.01 -0.02 -0.03 0.02 0.05 0.00 8 8 -0.03 0.00 -0.02 0.06 0.04 -0.03 0.00 -0.01 0.02 9 6 0.02 -0.01 0.02 -0.05 0.02 0.00 0.03 0.01 -0.03 10 6 -0.04 0.03 -0.02 0.05 -0.01 0.01 0.02 0.00 -0.01 11 1 -0.04 0.00 -0.09 0.05 0.02 0.12 -0.05 -0.04 0.06 12 1 -0.03 0.04 0.02 0.04 -0.03 -0.09 -0.02 0.07 -0.08 13 1 -0.09 0.08 -0.01 0.17 -0.05 0.01 0.11 -0.04 -0.01 14 6 0.04 -0.05 0.02 -0.11 0.05 0.00 0.00 0.06 -0.02 15 1 0.08 -0.14 0.02 -0.22 0.27 -0.02 -0.16 0.45 0.02 16 1 0.10 0.01 -0.01 -0.28 -0.12 0.04 -0.27 -0.25 -0.03 17 1 -0.02 -0.05 0.04 0.07 0.03 -0.01 0.37 0.01 -0.05 18 6 0.01 0.00 -0.01 0.07 0.03 -0.02 -0.10 -0.03 0.04 19 1 0.02 0.00 0.02 0.17 0.07 0.23 -0.17 -0.08 -0.16 20 1 -0.01 -0.02 -0.02 -0.12 -0.10 -0.07 0.04 0.10 0.10 21 1 0.02 0.02 -0.03 0.21 0.17 -0.21 -0.21 -0.16 0.21 22 6 0.04 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 23 1 0.01 0.00 0.00 -0.09 0.03 0.02 0.04 0.00 -0.01 24 1 0.05 -0.04 0.00 0.01 -0.03 0.04 -0.06 0.06 -0.04 25 1 0.06 0.02 -0.01 -0.01 0.04 -0.07 -0.04 -0.02 0.05 26 6 -0.03 0.03 -0.02 0.04 -0.04 0.00 -0.03 -0.09 0.04 27 1 -0.05 0.24 -0.01 0.04 0.12 0.00 -0.05 0.01 0.06 28 1 0.14 -0.05 0.01 0.19 -0.12 0.02 0.07 -0.17 -0.01 29 1 -0.21 -0.07 -0.06 -0.10 -0.14 0.00 -0.15 -0.18 0.05 30 6 -0.03 0.02 -0.03 -0.05 -0.09 0.04 0.04 0.01 -0.01 31 1 -0.47 -0.20 -0.10 -0.27 -0.27 0.00 -0.10 -0.02 -0.03 32 1 0.21 -0.03 0.42 0.00 -0.04 0.31 0.16 -0.04 0.12 33 1 0.19 0.29 -0.40 0.06 -0.02 -0.15 0.12 0.14 -0.13 16 17 18 A A A Frequencies -- 278.4237 308.0787 312.9835 Red. masses -- 2.8823 1.7249 2.5097 Frc consts -- 0.1316 0.0965 0.1448 IR Inten -- 0.1149 0.7222 0.9242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.04 0.01 -0.01 0.02 -0.01 -0.02 -0.07 2 6 -0.02 -0.03 -0.06 -0.01 0.00 -0.01 -0.01 -0.01 0.00 3 8 0.00 -0.03 0.03 0.04 -0.05 0.02 0.02 -0.01 0.08 4 8 0.03 0.01 0.03 0.04 0.04 -0.03 0.01 -0.02 0.06 5 8 0.00 0.03 0.04 0.03 -0.01 0.03 -0.04 0.03 -0.06 6 8 -0.01 -0.01 -0.02 -0.01 0.02 0.00 0.02 0.04 0.03 7 8 0.02 -0.07 -0.09 0.00 -0.02 -0.03 0.00 -0.04 -0.04 8 8 -0.02 0.04 0.03 0.03 0.01 -0.01 0.00 -0.05 -0.06 9 6 0.02 -0.02 0.04 0.01 0.02 -0.01 0.03 0.02 0.08 10 6 0.19 -0.04 0.00 0.01 0.05 -0.05 -0.01 0.14 -0.08 11 1 0.30 0.07 0.04 0.08 0.08 -0.15 -0.09 0.04 -0.18 12 1 0.24 -0.21 -0.08 0.05 -0.02 0.00 -0.05 0.20 -0.20 13 1 0.25 -0.01 0.01 -0.07 0.13 -0.04 0.06 0.33 -0.03 14 6 -0.05 -0.06 0.03 -0.05 0.12 0.00 0.09 0.02 0.08 15 1 -0.08 -0.03 -0.03 0.11 -0.26 -0.05 0.00 0.27 0.18 16 1 -0.09 -0.11 0.05 0.23 0.50 0.15 -0.06 -0.18 0.01 17 1 -0.05 -0.08 0.07 -0.49 0.23 -0.08 0.37 -0.01 0.06 18 6 0.03 0.01 -0.09 -0.02 0.00 -0.03 -0.04 0.00 -0.06 19 1 -0.02 0.07 -0.14 -0.04 0.00 -0.07 -0.06 0.00 -0.10 20 1 0.11 0.01 -0.10 0.01 0.00 -0.03 0.01 -0.03 -0.09 21 1 0.01 -0.02 -0.06 -0.05 -0.01 0.00 -0.08 0.03 -0.05 22 6 -0.18 -0.09 0.05 -0.06 -0.01 0.01 -0.10 -0.03 0.05 23 1 -0.26 -0.18 -0.02 -0.08 -0.04 0.00 -0.16 -0.06 0.03 24 1 -0.16 0.01 0.24 -0.06 0.02 0.07 -0.08 0.01 0.16 25 1 -0.29 -0.17 0.06 -0.09 -0.04 0.02 -0.15 -0.06 0.03 26 6 -0.01 0.08 0.03 0.00 -0.11 0.03 0.08 0.01 -0.07 27 1 -0.01 0.07 0.03 -0.01 -0.06 0.04 0.13 -0.02 -0.17 28 1 -0.03 0.09 0.05 0.08 -0.19 -0.04 0.09 0.03 -0.01 29 1 0.00 0.09 0.02 -0.09 -0.19 0.08 0.16 0.04 -0.03 30 6 0.02 0.13 -0.07 -0.02 -0.04 0.04 -0.03 -0.10 0.07 31 1 -0.06 0.22 -0.07 -0.06 -0.11 0.04 0.10 -0.20 0.08 32 1 0.11 0.06 -0.08 -0.04 -0.01 0.11 -0.14 -0.02 0.05 33 1 0.07 0.18 -0.15 -0.01 -0.04 0.02 -0.10 -0.16 0.19 19 20 21 A A A Frequencies -- 345.6470 365.3967 377.4071 Red. masses -- 3.6875 2.8404 3.2999 Frc consts -- 0.2596 0.2234 0.2769 IR Inten -- 3.4290 2.2891 1.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.02 0.02 -0.01 0.00 0.03 -0.03 0.00 2 6 0.09 0.02 -0.04 0.07 -0.01 0.04 -0.03 0.02 -0.03 3 8 0.01 0.07 0.01 0.00 0.03 -0.01 -0.02 -0.12 -0.03 4 8 0.07 0.04 -0.05 -0.01 0.00 0.00 -0.07 -0.06 0.12 5 8 0.13 -0.04 0.04 0.00 0.00 0.00 0.01 -0.01 0.05 6 8 -0.06 -0.10 0.10 0.11 -0.11 0.02 0.03 -0.06 -0.11 7 8 -0.17 -0.07 0.04 0.14 0.04 0.06 0.01 0.14 0.04 8 8 0.05 -0.07 0.05 0.01 -0.02 0.00 0.03 -0.08 -0.02 9 6 0.03 0.02 -0.03 0.00 0.00 0.00 -0.03 -0.06 0.05 10 6 -0.03 0.03 -0.02 -0.02 0.00 0.02 0.07 0.03 -0.11 11 1 -0.07 -0.02 -0.03 -0.02 0.00 0.02 0.13 0.05 -0.21 12 1 -0.05 0.09 -0.02 -0.01 0.01 0.04 0.08 -0.10 -0.27 13 1 -0.01 0.03 -0.02 -0.03 -0.03 0.01 0.15 0.25 -0.06 14 6 0.12 0.12 -0.02 -0.04 -0.03 0.00 -0.06 0.10 0.09 15 1 0.10 0.24 0.11 -0.03 -0.08 -0.06 -0.06 0.09 0.10 16 1 0.07 0.06 -0.04 -0.02 0.00 0.01 -0.03 0.20 0.26 17 1 0.26 0.14 -0.10 -0.10 -0.03 0.02 -0.17 0.20 -0.06 18 6 -0.02 -0.03 0.00 -0.12 -0.10 -0.12 -0.01 -0.02 0.10 19 1 0.02 -0.11 -0.01 -0.10 -0.26 -0.23 0.03 -0.10 0.12 20 1 -0.05 -0.06 -0.02 -0.13 -0.22 -0.20 -0.09 0.08 0.20 21 1 -0.05 0.01 -0.01 -0.34 0.07 -0.08 0.03 -0.12 0.14 22 6 -0.04 -0.02 0.04 -0.10 0.19 0.01 0.03 0.01 -0.05 23 1 -0.10 -0.09 -0.01 -0.12 0.38 0.18 0.09 0.03 -0.04 24 1 -0.02 0.04 0.18 -0.11 0.27 0.05 0.02 -0.02 -0.15 25 1 -0.11 -0.07 0.05 -0.25 0.17 -0.26 0.08 0.03 -0.03 26 6 -0.12 0.10 0.00 -0.03 0.02 0.00 0.01 0.14 -0.01 27 1 -0.20 0.13 0.19 -0.04 0.01 0.04 0.01 0.13 0.00 28 1 -0.22 0.16 0.02 -0.06 0.04 0.00 -0.07 0.23 0.12 29 1 -0.18 0.16 -0.22 -0.03 0.03 -0.05 0.08 0.24 -0.13 30 6 -0.06 -0.04 -0.15 0.00 -0.01 -0.02 -0.01 -0.03 -0.08 31 1 -0.20 0.08 -0.16 -0.01 0.01 -0.02 -0.05 0.05 -0.08 32 1 -0.11 -0.01 -0.17 0.00 -0.01 -0.02 -0.02 -0.03 -0.12 33 1 -0.01 -0.18 -0.28 0.01 -0.02 -0.03 0.01 -0.08 -0.12 22 23 24 A A A Frequencies -- 404.9033 416.0466 443.3459 Red. masses -- 3.7159 3.3001 4.5579 Frc consts -- 0.3589 0.3366 0.5278 IR Inten -- 8.2770 6.5307 2.4598 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.03 -0.02 0.01 -0.03 -0.01 2 6 -0.15 -0.03 0.08 0.01 0.07 -0.12 0.01 0.04 -0.11 3 8 0.03 0.08 0.00 0.02 0.05 -0.02 -0.04 0.12 0.05 4 8 0.04 -0.02 0.01 0.07 0.09 0.00 0.02 -0.17 -0.05 5 8 0.05 -0.07 0.02 -0.02 0.09 -0.03 0.05 -0.13 -0.11 6 8 0.07 0.18 -0.04 0.12 -0.08 -0.04 0.13 -0.03 0.04 7 8 0.09 -0.05 -0.08 -0.09 0.12 -0.03 0.00 0.08 -0.07 8 8 0.03 -0.12 0.05 0.03 -0.08 0.01 -0.09 0.21 0.13 9 6 0.04 0.04 0.02 0.03 0.08 0.03 0.04 -0.09 0.05 10 6 -0.08 0.05 0.06 0.03 0.06 0.11 -0.11 0.00 -0.07 11 1 -0.16 -0.03 0.01 0.05 0.10 0.16 -0.23 -0.17 -0.26 12 1 -0.11 0.19 0.17 0.04 0.06 0.16 -0.16 0.16 -0.06 13 1 -0.18 0.02 0.05 0.01 -0.03 0.08 -0.16 0.18 -0.04 14 6 -0.12 -0.06 0.02 -0.06 -0.13 0.00 -0.03 0.03 0.09 15 1 -0.12 -0.20 -0.19 -0.07 -0.24 -0.19 -0.03 0.04 0.09 16 1 -0.09 0.00 0.09 -0.07 -0.17 -0.06 -0.02 0.09 0.23 17 1 -0.31 -0.09 0.11 -0.15 -0.23 0.20 -0.09 0.11 -0.03 18 6 -0.03 0.08 -0.02 -0.03 -0.06 0.10 0.01 -0.04 0.05 19 1 -0.11 0.25 -0.03 0.06 -0.24 0.14 0.08 -0.15 0.09 20 1 0.08 0.04 -0.08 -0.20 0.09 0.26 -0.12 0.06 0.15 21 1 0.00 0.09 -0.05 -0.01 -0.17 0.16 0.04 -0.11 0.08 22 6 -0.01 -0.03 0.03 -0.04 -0.07 -0.02 -0.06 -0.07 -0.03 23 1 0.04 -0.03 0.03 -0.12 -0.21 -0.13 -0.16 -0.18 -0.12 24 1 -0.02 -0.08 -0.06 -0.01 -0.04 0.12 -0.03 -0.03 0.13 25 1 0.07 0.00 0.09 -0.06 -0.12 0.08 -0.11 -0.12 0.02 26 6 -0.05 0.10 0.00 -0.02 -0.05 -0.04 -0.03 -0.01 -0.02 27 1 -0.09 0.13 0.09 -0.05 -0.08 0.04 -0.07 -0.03 0.07 28 1 -0.14 0.19 0.11 -0.04 -0.07 -0.14 -0.07 -0.02 -0.08 29 1 -0.05 0.19 -0.22 -0.05 -0.08 -0.02 -0.07 -0.03 -0.04 30 6 0.03 -0.11 -0.11 -0.06 -0.05 0.02 0.11 0.05 0.03 31 1 -0.03 0.00 -0.11 -0.05 -0.13 0.01 0.15 0.05 0.03 32 1 0.03 -0.11 -0.15 -0.16 0.04 0.06 0.23 -0.05 0.01 33 1 0.06 -0.17 -0.17 -0.07 -0.15 0.03 0.11 0.19 0.05 25 26 27 A A A Frequencies -- 470.5095 512.6125 517.9979 Red. masses -- 3.1468 4.3215 4.0306 Frc consts -- 0.4104 0.6691 0.6372 IR Inten -- 6.1602 0.6952 15.9304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.01 0.01 -0.07 0.07 -0.10 -0.09 0.01 2 6 0.08 0.06 -0.03 -0.03 0.08 -0.04 -0.03 -0.15 -0.03 3 8 0.07 0.06 -0.04 0.00 -0.07 0.17 -0.07 0.03 0.05 4 8 0.02 -0.02 0.06 -0.15 0.04 -0.13 0.09 0.08 -0.14 5 8 -0.03 -0.08 0.14 -0.07 -0.06 0.03 0.03 -0.11 0.07 6 8 0.04 -0.01 0.03 0.15 0.00 0.08 -0.07 0.05 -0.01 7 8 -0.08 -0.02 -0.02 0.06 0.04 -0.12 0.01 0.12 0.13 8 8 -0.06 -0.02 -0.17 0.09 0.03 -0.10 -0.06 0.00 -0.06 9 6 0.10 0.01 -0.05 -0.18 0.05 -0.04 -0.04 0.07 0.05 10 6 -0.03 0.00 0.03 -0.01 -0.02 0.00 0.03 0.11 0.05 11 1 -0.11 -0.07 0.03 0.09 0.10 0.12 0.06 0.14 0.05 12 1 -0.05 0.14 0.15 0.03 -0.15 -0.03 0.03 0.06 -0.01 13 1 -0.12 -0.10 0.00 0.05 -0.10 -0.01 0.07 0.16 0.07 14 6 -0.06 0.04 -0.06 0.07 0.00 -0.07 0.03 -0.03 0.06 15 1 -0.11 0.04 -0.24 0.22 -0.10 0.25 0.09 -0.13 0.12 16 1 -0.11 0.05 0.12 0.23 0.05 -0.42 0.09 -0.04 -0.15 17 1 -0.18 0.05 -0.06 0.23 -0.04 -0.04 0.07 -0.11 0.18 18 6 -0.02 -0.03 0.01 -0.06 0.05 0.04 0.13 -0.10 -0.02 19 1 0.02 -0.17 -0.02 -0.02 -0.05 0.05 0.11 0.03 0.06 20 1 -0.09 -0.02 0.03 -0.15 0.10 0.10 0.16 -0.04 0.02 21 1 -0.09 0.00 0.04 -0.09 0.03 0.07 0.29 -0.21 -0.05 22 6 0.02 -0.01 0.05 0.00 -0.03 0.02 -0.09 -0.04 -0.15 23 1 -0.06 -0.10 -0.02 -0.06 -0.16 -0.09 -0.04 0.16 0.01 24 1 0.05 0.02 0.19 0.02 -0.05 0.09 -0.13 0.00 -0.23 25 1 -0.01 -0.04 0.10 0.03 -0.05 0.16 -0.16 -0.02 -0.35 26 6 0.10 0.05 0.02 0.01 0.03 0.11 0.02 0.01 0.02 27 1 0.23 0.13 -0.32 0.03 0.07 0.06 0.08 0.10 -0.14 28 1 0.23 0.07 0.32 0.01 0.07 0.24 0.09 0.04 0.22 29 1 0.23 0.11 0.10 0.04 0.08 0.04 0.07 0.06 -0.01 30 6 0.02 0.04 0.00 0.03 -0.05 -0.05 0.04 -0.04 -0.02 31 1 0.05 0.11 0.01 -0.03 0.08 -0.05 0.05 0.04 -0.02 32 1 0.16 -0.08 -0.06 0.06 -0.09 -0.11 0.15 -0.13 -0.07 33 1 0.02 0.19 0.01 0.06 -0.07 -0.12 0.05 0.07 -0.02 28 29 30 A A A Frequencies -- 528.7005 546.0710 596.5399 Red. masses -- 5.9333 4.9853 4.9924 Frc consts -- 0.9772 0.8759 1.0467 IR Inten -- 39.0088 5.0729 7.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.15 0.08 -0.03 0.06 0.00 -0.14 0.02 2 6 -0.02 -0.02 -0.02 0.05 -0.10 -0.05 0.09 0.06 0.01 3 8 0.08 -0.12 0.07 0.13 -0.03 0.04 0.00 -0.13 -0.13 4 8 -0.15 0.09 0.11 -0.13 -0.09 0.10 -0.02 0.02 -0.01 5 8 0.18 0.03 0.12 -0.16 0.07 -0.08 -0.08 -0.02 -0.04 6 8 0.05 0.01 0.09 -0.01 0.18 0.03 -0.08 -0.08 -0.11 7 8 0.03 0.03 -0.01 -0.09 0.06 0.10 -0.06 -0.09 -0.02 8 8 -0.23 0.02 0.18 0.13 0.09 0.01 -0.04 0.24 0.07 9 6 -0.01 0.07 -0.11 0.11 0.01 -0.08 0.01 0.10 0.03 10 6 0.03 -0.01 0.03 -0.02 -0.03 0.00 0.06 0.18 0.10 11 1 0.09 0.10 0.19 -0.10 -0.09 0.03 0.11 0.23 0.10 12 1 0.07 -0.07 0.13 -0.04 0.12 0.17 0.07 0.10 0.02 13 1 0.00 -0.24 -0.02 -0.13 -0.17 -0.03 0.12 0.23 0.11 14 6 0.01 0.05 -0.17 -0.01 0.02 -0.13 -0.01 -0.03 0.04 15 1 0.04 0.02 -0.14 -0.08 0.09 -0.26 -0.02 -0.10 -0.09 16 1 0.04 0.07 -0.23 -0.08 0.00 0.01 -0.03 -0.09 -0.07 17 1 0.03 0.03 -0.15 -0.06 0.03 -0.14 -0.03 -0.14 0.24 18 6 0.02 -0.02 0.00 0.12 -0.14 -0.04 -0.02 0.01 -0.01 19 1 0.02 0.01 0.01 0.14 -0.12 0.00 0.00 -0.11 -0.07 20 1 0.03 0.00 0.02 0.11 -0.07 0.02 -0.04 -0.04 -0.04 21 1 0.06 -0.06 0.00 0.19 -0.23 -0.04 -0.13 0.09 0.02 22 6 -0.03 -0.03 -0.04 -0.09 -0.02 -0.07 0.08 0.07 0.10 23 1 -0.06 -0.03 -0.04 -0.17 0.05 0.01 0.06 0.02 0.06 24 1 -0.03 -0.01 0.00 -0.09 0.09 0.07 0.10 0.08 0.16 25 1 -0.06 -0.04 -0.07 -0.25 -0.08 -0.24 0.08 0.05 0.13 26 6 0.00 0.03 -0.25 -0.02 0.02 0.11 -0.01 0.01 0.03 27 1 -0.01 0.07 -0.23 -0.08 0.01 0.25 -0.04 0.10 0.08 28 1 -0.03 0.07 -0.17 -0.09 0.04 0.06 -0.05 0.08 0.18 29 1 0.00 0.06 -0.32 -0.05 0.04 -0.01 -0.02 0.09 -0.16 30 6 0.06 -0.07 0.03 0.02 -0.07 -0.04 0.13 -0.19 -0.06 31 1 0.17 -0.29 0.03 -0.06 0.00 -0.05 0.14 -0.15 -0.05 32 1 0.05 -0.04 0.12 -0.05 -0.03 -0.07 0.20 -0.26 -0.09 33 1 0.00 0.00 0.15 0.05 -0.21 -0.12 0.13 -0.13 -0.05 31 32 33 A A A Frequencies -- 623.2342 654.9648 766.1083 Red. masses -- 5.6125 4.9215 6.1802 Frc consts -- 1.2844 1.2439 2.1372 IR Inten -- 1.5642 27.5856 9.9518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.03 -0.05 -0.01 -0.16 -0.08 -0.04 2 6 0.08 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 3 8 0.02 -0.05 0.00 -0.05 0.07 0.00 -0.09 -0.02 0.02 4 8 -0.12 -0.05 -0.08 0.15 0.18 0.01 -0.05 0.06 0.07 5 8 0.13 -0.10 -0.02 -0.11 0.14 0.10 0.28 0.19 -0.24 6 8 0.14 0.21 -0.19 0.09 0.10 -0.05 0.02 0.01 0.02 7 8 -0.18 -0.05 0.03 -0.06 0.00 0.00 0.01 0.02 -0.03 8 8 -0.02 -0.09 0.03 -0.04 0.06 0.03 -0.13 -0.05 -0.08 9 6 -0.14 0.03 0.04 -0.08 -0.11 0.02 0.07 -0.01 0.00 10 6 -0.01 0.03 0.01 -0.05 -0.25 -0.14 0.01 -0.03 -0.02 11 1 0.04 0.09 0.01 0.00 -0.20 -0.10 0.01 -0.02 0.00 12 1 0.00 -0.07 -0.08 -0.03 -0.37 -0.21 0.02 -0.02 0.02 13 1 0.04 0.11 0.03 0.01 -0.26 -0.14 -0.01 -0.06 -0.03 14 6 -0.03 -0.03 0.06 -0.01 -0.02 0.08 0.01 -0.01 -0.02 15 1 0.06 -0.14 0.22 0.03 0.04 0.30 -0.02 0.04 -0.07 16 1 0.08 0.01 -0.16 0.05 0.07 0.13 -0.01 0.00 0.08 17 1 0.04 -0.06 0.11 0.05 0.10 -0.13 0.00 0.02 -0.07 18 6 0.10 -0.17 -0.06 0.05 -0.07 -0.03 0.02 -0.02 -0.01 19 1 0.14 -0.30 -0.10 0.07 -0.11 -0.03 0.03 -0.04 0.00 20 1 0.01 -0.18 -0.04 0.01 -0.07 -0.01 -0.01 -0.01 0.01 21 1 -0.03 -0.11 -0.01 0.01 -0.05 -0.01 0.02 -0.04 0.00 22 6 0.08 0.10 0.18 0.03 0.03 0.07 0.02 0.01 0.04 23 1 -0.02 0.09 0.19 -0.01 0.03 0.07 0.03 0.02 0.04 24 1 0.10 0.17 0.35 0.04 0.06 0.14 0.02 0.00 0.01 25 1 -0.03 0.04 0.12 -0.01 0.01 0.05 0.04 0.03 0.04 26 6 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.06 -0.01 0.33 27 1 0.00 -0.05 -0.04 0.01 0.08 -0.08 0.03 -0.05 0.14 28 1 0.02 -0.05 -0.13 0.00 0.05 0.11 0.05 -0.06 0.38 29 1 0.00 -0.06 0.10 0.02 0.06 -0.13 0.03 -0.03 0.53 30 6 -0.05 0.12 0.03 0.08 -0.17 -0.05 0.01 -0.09 -0.03 31 1 -0.05 0.12 0.03 0.11 -0.23 -0.05 0.05 0.00 -0.03 32 1 -0.04 0.12 0.04 0.07 -0.16 -0.02 0.17 -0.25 -0.13 33 1 -0.06 0.16 0.04 0.05 -0.14 0.00 0.02 0.04 -0.03 34 35 36 A A A Frequencies -- 803.1726 827.0937 848.1429 Red. masses -- 4.5861 4.1074 4.3516 Frc consts -- 1.7431 1.6555 1.8443 IR Inten -- 12.9625 11.2615 22.0965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.05 0.12 -0.02 -0.03 0.22 -0.04 2 6 0.18 -0.06 0.02 0.11 -0.04 0.01 -0.11 0.10 0.03 3 8 0.19 0.03 -0.11 -0.02 0.03 0.07 0.22 0.06 -0.10 4 8 -0.13 0.05 -0.06 0.18 -0.10 0.14 0.00 -0.06 0.03 5 8 0.05 0.03 -0.01 -0.01 -0.04 -0.04 0.00 -0.05 0.02 6 8 0.05 0.05 -0.01 0.05 0.02 -0.10 -0.08 -0.06 0.10 7 8 0.00 -0.08 0.11 -0.01 -0.06 0.08 0.02 0.05 -0.04 8 8 -0.02 0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 9 6 -0.04 0.02 -0.02 -0.17 -0.01 0.05 -0.14 0.04 -0.02 10 6 -0.03 -0.06 -0.05 -0.04 0.05 0.05 -0.05 0.00 -0.01 11 1 0.00 -0.03 -0.03 0.11 0.22 0.13 0.07 0.15 0.10 12 1 -0.01 -0.12 -0.08 0.01 -0.18 -0.11 0.00 -0.20 -0.12 13 1 -0.01 -0.10 -0.06 0.11 0.12 0.08 0.06 -0.04 -0.01 14 6 -0.02 -0.03 0.21 -0.05 0.03 -0.22 -0.03 0.01 0.09 15 1 0.01 -0.09 0.22 0.04 0.02 0.03 0.02 -0.06 0.16 16 1 -0.01 -0.05 0.13 0.06 0.10 -0.39 0.00 -0.03 -0.07 17 1 0.01 -0.09 0.30 0.06 0.08 -0.35 0.02 -0.06 0.18 18 6 -0.12 0.18 0.08 -0.06 0.10 0.05 0.08 -0.13 -0.05 19 1 -0.11 0.08 0.01 -0.05 0.03 0.01 0.04 -0.01 -0.02 20 1 -0.11 0.13 0.03 -0.08 0.07 0.02 0.13 -0.14 -0.07 21 1 -0.21 0.26 0.10 -0.15 0.17 0.06 0.11 -0.13 -0.07 22 6 -0.04 -0.11 -0.17 0.00 -0.05 -0.07 -0.03 0.03 0.00 23 1 -0.17 -0.06 -0.12 -0.06 0.01 -0.01 0.00 -0.13 -0.15 24 1 -0.04 0.05 0.04 -0.02 0.04 0.02 0.00 -0.12 -0.09 25 1 -0.28 -0.22 -0.38 -0.15 -0.11 -0.22 0.16 0.09 0.24 26 6 -0.01 0.00 0.03 -0.01 0.03 0.04 -0.01 0.06 0.08 27 1 0.01 0.01 -0.02 0.01 -0.04 0.00 0.01 -0.09 0.07 28 1 0.01 -0.01 0.06 0.02 -0.03 -0.10 0.04 -0.06 -0.20 29 1 0.01 0.00 0.06 -0.01 -0.04 0.21 -0.03 -0.08 0.37 30 6 0.00 -0.01 0.00 0.02 -0.08 -0.05 0.06 -0.13 -0.09 31 1 0.00 0.00 0.00 0.12 -0.09 -0.03 0.18 -0.28 -0.08 32 1 0.02 -0.03 -0.01 0.11 -0.13 -0.02 0.04 -0.07 0.03 33 1 0.00 0.01 0.00 -0.02 0.15 0.06 0.00 0.05 0.07 37 38 39 A A A Frequencies -- 876.2696 916.4757 924.2988 Red. masses -- 3.1406 2.2773 1.6461 Frc consts -- 1.4208 1.1270 0.8286 IR Inten -- 103.3995 77.6769 2.5925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.23 -0.03 -0.15 0.02 0.08 0.03 -0.02 -0.02 2 6 0.03 -0.02 -0.01 -0.01 0.04 0.02 0.02 0.10 0.08 3 8 -0.10 -0.02 0.09 0.01 0.00 0.02 -0.02 0.00 0.02 4 8 -0.09 0.03 -0.10 -0.03 0.01 0.00 -0.01 0.01 -0.01 5 8 -0.03 -0.04 0.09 0.03 0.03 -0.03 0.00 0.01 0.01 6 8 0.02 -0.01 -0.07 0.00 -0.02 -0.02 0.02 0.01 -0.04 7 8 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.03 0.04 8 8 -0.01 -0.02 0.01 0.16 0.01 0.08 -0.03 0.00 -0.01 9 6 0.14 -0.04 -0.01 0.01 0.00 0.00 0.01 -0.02 0.01 10 6 0.08 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 11 1 -0.16 -0.26 -0.16 -0.03 -0.04 0.00 -0.03 -0.05 -0.04 12 1 -0.01 0.36 0.20 0.00 0.06 0.05 -0.01 0.06 0.02 13 1 -0.15 0.03 0.00 -0.03 -0.03 -0.02 -0.01 0.06 0.02 14 6 0.04 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 15 1 -0.03 0.05 -0.13 0.00 0.01 -0.01 0.00 0.01 0.00 16 1 -0.03 -0.03 0.20 0.00 -0.01 0.04 0.01 0.01 0.00 17 1 -0.05 0.03 -0.04 -0.01 0.01 -0.01 0.00 0.02 -0.07 18 6 -0.02 0.04 0.01 0.02 -0.02 0.00 0.09 -0.02 0.04 19 1 0.00 0.00 0.01 0.01 -0.04 -0.04 0.06 -0.24 -0.21 20 1 -0.06 0.06 0.04 0.03 -0.08 -0.04 0.06 -0.33 -0.18 21 1 -0.03 0.03 0.02 -0.05 0.05 0.00 -0.32 0.33 0.08 22 6 0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.11 0.00 -0.08 23 1 0.02 0.05 0.06 0.02 -0.06 -0.08 0.02 -0.23 -0.29 24 1 0.00 0.03 0.00 -0.03 -0.10 -0.11 -0.07 -0.28 -0.29 25 1 -0.04 -0.02 -0.07 0.08 0.05 0.09 0.21 0.11 0.23 26 6 0.00 0.07 0.03 -0.06 0.01 -0.12 0.01 -0.01 0.02 27 1 0.01 -0.12 0.02 0.09 -0.03 -0.47 -0.02 0.03 0.10 28 1 0.05 -0.08 -0.31 0.10 -0.06 -0.06 -0.03 0.03 0.06 29 1 -0.05 -0.10 0.39 0.07 0.00 0.09 -0.01 0.02 -0.08 30 6 0.08 -0.12 -0.09 -0.07 -0.09 0.02 0.01 0.03 0.00 31 1 0.14 -0.32 -0.09 0.01 0.33 0.05 0.01 -0.07 -0.01 32 1 -0.04 0.01 0.06 0.30 -0.42 -0.19 -0.05 0.08 0.05 33 1 0.02 -0.09 0.04 -0.03 0.37 0.02 -0.01 -0.04 0.02 40 41 42 A A A Frequencies -- 958.6995 964.4547 965.2283 Red. masses -- 1.4106 1.4338 2.0838 Frc consts -- 0.7639 0.7858 1.1439 IR Inten -- 50.8744 19.3244 24.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.01 0.00 -0.02 0.01 0.01 -0.01 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.04 0.03 0.04 0.03 0.01 -0.01 -0.06 -0.02 0.06 4 8 -0.01 0.02 0.00 -0.03 -0.01 -0.04 0.04 0.00 0.07 5 8 0.00 0.00 0.00 0.01 0.05 0.03 -0.01 -0.07 -0.03 6 8 -0.02 -0.03 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 8 0.03 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 9 6 -0.01 -0.03 -0.02 0.00 -0.02 0.07 0.04 0.17 -0.02 10 6 0.03 0.04 -0.01 0.00 -0.08 0.08 -0.03 -0.08 -0.11 11 1 -0.04 0.02 0.11 -0.03 -0.25 -0.37 -0.01 -0.02 0.04 12 1 0.03 0.14 0.17 -0.08 -0.06 -0.29 0.00 -0.12 0.00 13 1 -0.08 -0.15 -0.06 0.07 0.49 0.20 -0.06 -0.35 -0.18 14 6 -0.01 -0.04 0.01 0.01 0.06 -0.05 0.03 0.10 0.05 15 1 0.00 0.05 0.20 0.01 -0.09 -0.29 0.01 -0.13 -0.34 16 1 0.04 0.06 0.13 -0.05 -0.08 -0.25 -0.07 -0.13 -0.22 17 1 0.03 0.07 -0.19 -0.03 -0.09 0.22 -0.05 -0.19 0.59 18 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 19 1 -0.03 0.07 0.04 -0.03 0.07 0.03 0.04 -0.08 -0.03 20 1 0.03 0.03 0.01 0.03 0.01 0.00 -0.05 0.01 0.01 21 1 0.06 -0.05 -0.03 0.05 -0.04 -0.03 -0.06 0.04 0.04 22 6 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 23 1 0.05 0.05 0.06 -0.01 0.00 0.00 0.04 0.01 0.01 24 1 -0.01 0.00 -0.04 0.01 0.02 0.03 -0.02 -0.04 -0.08 25 1 0.01 0.02 -0.02 -0.02 -0.01 -0.01 0.04 0.03 0.01 26 6 0.03 -0.05 0.04 0.00 -0.03 0.01 0.03 0.00 0.01 27 1 -0.04 0.11 0.19 0.00 0.06 0.01 -0.03 0.00 0.14 28 1 -0.11 0.09 0.23 -0.03 0.04 0.15 -0.05 0.02 -0.04 29 1 0.00 0.08 -0.31 0.02 0.05 -0.12 -0.03 0.00 -0.08 30 6 -0.06 0.02 -0.07 -0.02 0.01 -0.03 -0.03 0.01 -0.02 31 1 0.28 -0.27 -0.03 0.13 -0.15 -0.02 0.11 -0.07 -0.01 32 1 0.09 -0.02 0.15 0.03 0.00 0.08 0.06 -0.04 0.04 33 1 -0.21 0.44 0.29 -0.10 0.17 0.13 -0.08 0.20 0.11 43 44 45 A A A Frequencies -- 990.4151 1002.1989 1011.9920 Red. masses -- 1.8991 1.4735 1.9014 Frc consts -- 1.0976 0.8720 1.1473 IR Inten -- 70.9637 16.8407 3.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.05 0.00 0.02 2 6 0.02 -0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 3 8 0.11 0.07 0.08 0.03 0.03 0.06 0.04 0.03 0.01 4 8 -0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.03 0.13 0.05 5 8 0.01 0.04 0.01 0.01 0.02 0.00 -0.01 -0.09 -0.04 6 8 -0.04 -0.06 -0.09 0.00 -0.04 -0.08 -0.02 -0.01 -0.02 7 8 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 8 8 -0.04 0.02 -0.01 -0.02 0.01 -0.02 -0.05 0.00 -0.05 9 6 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.04 0.02 10 6 0.02 -0.02 -0.01 0.03 -0.02 -0.03 0.00 -0.03 0.04 11 1 -0.07 -0.11 -0.06 -0.07 -0.10 -0.02 -0.01 -0.09 -0.12 12 1 -0.01 0.09 0.04 0.00 0.13 0.10 -0.02 -0.03 -0.09 13 1 -0.06 -0.01 -0.01 -0.09 -0.09 -0.05 0.03 0.16 0.07 14 6 -0.03 0.02 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.02 15 1 0.03 -0.06 0.09 0.03 -0.05 0.06 -0.02 0.03 -0.04 16 1 0.03 0.01 -0.17 0.02 0.01 -0.15 -0.01 0.00 0.07 17 1 0.05 -0.03 0.06 0.04 -0.03 0.07 -0.02 0.03 -0.08 18 6 0.00 0.03 -0.02 -0.06 -0.07 0.08 -0.01 0.00 0.00 19 1 0.07 -0.14 -0.01 -0.31 0.51 0.06 -0.02 0.03 0.01 20 1 -0.10 0.10 0.06 0.42 -0.30 -0.23 0.02 0.00 0.00 21 1 -0.01 -0.04 0.03 0.14 0.09 -0.17 0.02 -0.01 -0.01 22 6 -0.05 -0.06 0.10 0.03 0.04 -0.02 0.00 0.00 0.00 23 1 0.35 0.30 0.35 -0.11 -0.10 -0.12 0.01 0.01 0.01 24 1 -0.18 -0.14 -0.46 0.08 0.06 0.19 0.00 0.00 0.00 25 1 0.17 0.17 -0.09 -0.04 -0.04 0.06 0.01 0.00 0.00 26 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.10 0.04 0.00 27 1 0.02 0.00 -0.08 0.01 0.00 -0.03 -0.09 -0.11 0.46 28 1 0.04 -0.02 0.03 0.02 -0.01 0.01 -0.09 0.00 -0.43 29 1 0.03 0.01 0.04 0.01 0.01 0.01 -0.17 -0.11 -0.08 30 6 0.03 0.00 0.04 0.02 0.00 0.03 -0.06 -0.04 0.05 31 1 -0.13 0.13 0.02 -0.09 0.09 0.02 -0.02 0.32 0.07 32 1 -0.04 0.02 -0.06 -0.03 0.01 -0.05 0.26 -0.35 -0.19 33 1 0.10 -0.21 -0.13 0.06 -0.13 -0.09 0.02 0.20 -0.06 46 47 48 A A A Frequencies -- 1026.7280 1041.4287 1058.5257 Red. masses -- 1.8074 2.1748 1.8014 Frc consts -- 1.1226 1.3897 1.1892 IR Inten -- 9.6342 3.9887 18.5065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.01 0.01 2 6 0.02 0.00 -0.02 -0.02 0.01 0.02 -0.02 0.00 0.02 3 8 0.03 0.02 0.03 0.01 0.00 -0.03 0.04 0.04 0.07 4 8 -0.03 0.10 0.03 0.00 0.13 0.10 -0.01 -0.01 -0.02 5 8 -0.01 -0.11 -0.06 -0.01 -0.12 -0.10 0.01 0.02 0.00 6 8 0.01 -0.01 -0.03 -0.01 -0.01 0.01 -0.02 -0.03 -0.08 7 8 -0.01 0.01 -0.02 0.02 -0.02 0.02 0.03 -0.06 0.09 8 8 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 0.00 -0.01 9 6 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 10 6 -0.08 0.00 0.02 0.09 -0.05 0.01 -0.03 0.00 -0.01 11 1 0.13 0.20 0.07 -0.15 -0.33 -0.20 0.04 0.09 0.06 12 1 -0.01 -0.33 -0.20 -0.01 0.30 0.12 0.00 -0.12 -0.04 13 1 0.16 0.05 0.05 -0.16 0.07 0.01 0.04 -0.04 -0.01 14 6 0.09 -0.03 -0.01 -0.08 0.02 -0.01 0.05 -0.01 -0.01 15 1 -0.08 0.12 -0.33 0.06 -0.10 0.31 -0.03 0.05 -0.19 16 1 -0.09 -0.07 0.37 0.08 0.07 -0.34 -0.05 -0.04 0.17 17 1 -0.16 0.05 -0.07 0.15 -0.03 0.00 -0.09 0.02 -0.02 18 6 -0.02 -0.02 0.04 0.00 0.01 -0.04 -0.03 0.01 -0.10 19 1 -0.11 0.16 0.00 0.08 -0.09 0.04 0.09 -0.03 0.15 20 1 0.16 -0.13 -0.10 -0.13 0.15 0.10 -0.21 0.37 0.23 21 1 0.03 0.07 -0.06 0.04 -0.12 0.02 0.21 -0.34 -0.02 22 6 -0.02 -0.02 0.03 0.00 0.02 -0.03 -0.01 0.09 -0.04 23 1 0.10 0.10 0.11 -0.08 -0.09 -0.11 -0.13 -0.27 -0.33 24 1 -0.06 -0.03 -0.12 0.04 0.01 0.09 0.10 -0.09 0.12 25 1 0.04 0.04 -0.05 -0.01 -0.02 0.07 0.10 0.04 0.34 26 6 -0.06 -0.02 0.00 -0.06 -0.02 0.00 0.00 -0.02 0.00 27 1 0.05 0.05 -0.24 0.05 0.05 -0.26 0.01 0.03 -0.03 28 1 0.05 -0.01 0.20 0.05 -0.01 0.21 -0.01 0.01 0.08 29 1 0.09 0.06 0.05 0.09 0.06 0.05 0.02 0.03 -0.08 30 6 0.04 0.03 -0.02 0.04 0.03 -0.01 0.02 0.00 0.02 31 1 -0.03 -0.12 -0.03 -0.05 -0.07 -0.02 -0.07 0.07 0.01 32 1 -0.16 0.21 0.08 -0.15 0.19 0.06 -0.03 0.01 -0.03 33 1 0.01 -0.13 0.01 0.03 -0.13 -0.01 0.05 -0.10 -0.06 49 50 51 A A A Frequencies -- 1095.0711 1136.5505 1141.4939 Red. masses -- 1.8328 2.1890 2.6589 Frc consts -- 1.2950 1.6660 2.0413 IR Inten -- 19.5201 52.9964 7.0750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.07 0.15 0.01 0.13 -0.14 -0.02 2 6 0.12 0.01 -0.05 0.02 0.17 0.07 -0.01 0.23 0.13 3 8 -0.04 -0.04 -0.06 -0.04 -0.03 -0.03 -0.01 0.00 0.02 4 8 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 -0.01 5 8 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 6 8 0.07 0.05 0.05 0.04 0.02 0.03 0.00 -0.01 -0.03 7 8 -0.01 -0.03 0.04 0.00 -0.03 0.01 0.00 -0.04 0.01 8 8 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 9 6 0.04 0.00 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.02 10 6 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 11 1 0.03 0.03 0.00 -0.03 -0.05 -0.01 -0.02 -0.01 0.02 12 1 0.00 -0.03 -0.03 0.00 0.08 0.04 0.01 0.03 0.04 13 1 0.04 0.03 0.01 -0.05 -0.01 -0.01 -0.03 -0.04 -0.02 14 6 -0.04 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 15 1 0.02 -0.04 0.14 -0.01 0.02 -0.07 -0.01 0.02 -0.08 16 1 0.04 0.04 -0.11 -0.02 -0.03 0.05 -0.02 -0.02 0.04 17 1 0.08 -0.01 -0.01 -0.04 0.01 0.00 -0.04 0.00 0.00 18 6 -0.10 -0.03 -0.02 -0.02 -0.05 -0.04 0.00 -0.07 -0.06 19 1 -0.15 0.33 0.18 -0.03 0.15 0.11 0.01 0.11 0.13 20 1 0.14 0.13 0.04 0.05 0.10 0.06 0.03 0.14 0.10 21 1 0.30 -0.23 -0.16 0.13 -0.14 -0.07 0.16 -0.20 -0.07 22 6 -0.11 0.02 0.04 -0.01 -0.08 -0.01 0.02 -0.10 -0.05 23 1 0.21 -0.04 -0.05 0.02 0.11 0.13 -0.05 0.11 0.12 24 1 -0.11 -0.26 -0.35 -0.10 0.04 -0.16 -0.07 0.13 -0.06 25 1 0.28 0.23 0.24 -0.10 -0.05 -0.29 -0.19 -0.13 -0.37 26 6 0.02 0.04 0.00 0.05 -0.11 -0.01 -0.06 0.09 0.01 27 1 -0.01 -0.07 0.07 -0.04 0.22 0.17 0.05 -0.18 -0.22 28 1 0.00 -0.02 -0.17 -0.18 0.13 0.28 0.18 -0.12 -0.17 29 1 -0.06 -0.06 0.10 0.02 0.09 -0.50 0.02 -0.06 0.47 30 6 -0.01 0.01 -0.02 0.04 -0.05 0.05 -0.05 0.04 -0.02 31 1 0.05 -0.10 -0.02 -0.17 0.24 0.03 0.14 -0.12 0.00 32 1 -0.01 0.03 0.04 -0.04 -0.04 -0.12 0.08 -0.03 0.06 33 1 -0.04 0.04 0.05 0.12 -0.12 -0.13 -0.08 0.13 0.07 52 53 54 A A A Frequencies -- 1162.3265 1200.0617 1237.8108 Red. masses -- 2.3376 2.3384 2.5269 Frc consts -- 1.8607 1.9841 2.2811 IR Inten -- 10.4214 163.4187 79.4327 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 -0.10 0.14 0.10 -0.10 0.00 -0.01 0.06 2 6 0.05 -0.07 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 3 8 -0.01 -0.03 -0.04 -0.03 0.00 0.02 -0.01 -0.02 0.02 4 8 0.03 -0.01 0.00 -0.02 0.00 -0.01 0.02 -0.05 0.02 5 8 -0.02 -0.01 0.02 -0.03 -0.02 0.03 0.01 0.00 -0.01 6 8 0.02 0.03 0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 7 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 8 -0.04 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.01 9 6 -0.16 0.02 0.00 0.20 0.01 -0.04 -0.01 0.30 -0.09 10 6 0.08 -0.01 -0.01 -0.10 0.00 0.03 0.01 -0.10 0.06 11 1 -0.12 -0.20 -0.05 0.15 0.20 -0.01 0.00 -0.25 -0.37 12 1 0.00 0.29 0.13 -0.02 -0.32 -0.19 -0.11 -0.01 -0.31 13 1 -0.19 0.01 -0.02 0.23 0.04 0.06 -0.03 0.22 0.11 14 6 0.08 -0.01 0.00 -0.09 -0.01 0.01 0.00 -0.13 0.00 15 1 -0.06 0.10 -0.27 0.06 -0.09 0.36 -0.07 0.25 0.31 16 1 -0.09 -0.10 0.24 0.11 0.13 -0.21 0.11 0.18 0.41 17 1 -0.19 0.02 0.02 0.21 -0.02 -0.04 -0.03 0.07 -0.30 18 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.04 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 22 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.07 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.01 24 1 -0.01 -0.09 -0.06 0.00 0.01 0.01 -0.01 0.01 -0.02 25 1 0.11 0.08 0.13 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 26 6 -0.08 -0.03 0.03 -0.06 -0.05 0.03 0.00 0.01 -0.01 27 1 0.03 0.09 -0.21 0.02 0.11 -0.15 0.01 -0.02 -0.03 28 1 0.11 -0.04 0.32 0.07 -0.02 0.31 0.01 -0.01 -0.05 29 1 0.18 0.10 0.14 0.16 0.10 0.04 -0.01 0.00 -0.02 30 6 -0.06 -0.02 0.04 -0.05 -0.03 0.04 0.00 0.01 -0.02 31 1 0.05 0.20 0.06 0.04 0.19 0.06 0.04 -0.08 -0.02 32 1 0.20 -0.26 -0.13 0.18 -0.26 -0.14 0.00 0.02 0.04 33 1 0.02 0.15 -0.08 0.04 0.11 -0.09 -0.02 -0.02 0.03 55 56 57 A A A Frequencies -- 1250.9774 1319.5590 1352.3420 Red. masses -- 4.8825 2.9262 1.8308 Frc consts -- 4.5019 3.0020 1.9727 IR Inten -- 65.6279 19.2583 15.9205 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.10 0.46 0.01 0.01 0.00 -0.01 0.00 0.01 2 6 0.04 -0.01 -0.01 0.03 -0.03 0.04 0.08 -0.05 0.17 3 8 -0.01 -0.01 -0.02 0.03 -0.01 -0.06 -0.01 0.00 0.02 4 8 -0.02 0.00 0.01 -0.04 0.00 -0.06 0.01 0.00 0.01 5 8 0.04 0.02 -0.08 0.01 -0.01 0.01 0.00 0.00 0.00 6 8 0.01 0.03 0.02 -0.03 -0.01 0.02 -0.01 -0.01 -0.02 7 8 -0.01 0.00 0.00 -0.01 0.02 -0.03 -0.03 0.06 -0.09 8 8 -0.15 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.02 -0.07 0.01 0.05 0.12 0.35 -0.01 -0.01 -0.05 10 6 -0.01 0.02 -0.01 0.00 0.01 -0.08 0.00 -0.01 0.01 11 1 0.01 0.07 0.08 -0.22 -0.18 0.00 0.05 0.04 0.01 12 1 0.02 -0.01 0.06 0.11 -0.29 0.02 -0.02 0.06 0.01 13 1 0.02 -0.03 -0.02 -0.08 -0.42 -0.18 0.01 0.08 0.03 14 6 -0.01 0.03 0.00 -0.02 -0.06 -0.06 0.00 0.01 0.00 15 1 0.02 -0.06 -0.02 -0.14 0.17 -0.17 0.02 -0.01 0.04 16 1 -0.02 -0.03 -0.11 0.18 0.13 -0.22 -0.03 -0.01 0.06 17 1 0.02 -0.02 0.08 0.03 0.15 -0.44 -0.01 -0.03 0.07 18 6 -0.01 -0.01 0.01 -0.02 0.02 0.00 -0.08 0.08 0.01 19 1 -0.04 0.07 0.01 0.04 -0.10 0.00 0.17 -0.49 0.02 20 1 0.01 0.01 0.01 0.06 -0.04 -0.05 0.30 -0.20 -0.28 21 1 -0.01 0.03 -0.02 0.09 -0.08 -0.01 0.45 -0.39 -0.04 22 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 23 1 0.02 0.00 0.01 0.03 0.01 0.00 0.00 -0.04 -0.07 24 1 -0.02 -0.01 -0.05 0.01 -0.01 0.04 0.03 -0.07 0.04 25 1 0.02 0.02 0.00 0.03 0.01 0.04 -0.04 -0.04 0.02 26 6 -0.05 -0.05 -0.13 0.00 0.00 -0.01 0.00 -0.01 -0.03 27 1 0.01 0.08 -0.26 -0.01 0.02 0.02 -0.07 0.05 0.13 28 1 0.09 -0.01 0.13 0.00 0.01 0.03 0.02 0.02 0.07 29 1 0.15 0.08 -0.11 0.02 0.00 0.02 0.06 -0.02 0.09 30 6 -0.02 -0.01 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.37 -0.41 -0.06 0.02 -0.01 0.00 -0.02 0.01 -0.01 32 1 0.26 -0.15 0.19 0.03 -0.03 0.00 -0.01 0.01 0.02 33 1 -0.11 -0.05 0.12 0.00 -0.01 0.00 -0.01 0.01 0.03 58 59 60 A A A Frequencies -- 1365.2320 1372.2976 1401.6028 Red. masses -- 1.2292 1.3448 1.3015 Frc consts -- 1.3498 1.4921 1.5064 IR Inten -- 22.0672 28.1681 14.7514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.01 0.00 0.00 0.03 0.00 0.01 2 6 -0.01 0.01 0.00 -0.03 0.01 -0.06 -0.03 0.03 -0.05 3 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 7 8 0.00 0.00 0.01 0.01 -0.02 0.03 0.01 -0.03 0.04 8 8 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 12 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 13 1 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 6 -0.01 0.01 0.00 -0.01 0.03 0.02 -0.02 0.04 0.02 19 1 0.02 -0.08 -0.02 0.03 -0.15 -0.07 0.05 -0.22 -0.08 20 1 0.04 -0.05 -0.05 0.05 -0.12 -0.11 0.09 -0.16 -0.16 21 1 0.07 -0.06 0.00 0.13 -0.09 0.00 0.19 -0.14 0.00 22 6 0.01 0.00 0.01 0.06 0.06 0.11 -0.01 -0.03 -0.03 23 1 -0.02 -0.03 -0.01 -0.25 -0.37 -0.23 0.06 0.13 0.10 24 1 0.00 -0.01 -0.04 -0.05 -0.18 -0.54 -0.01 0.13 0.16 25 1 -0.03 -0.01 -0.03 -0.37 -0.09 -0.37 0.15 0.06 0.09 26 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.11 27 1 0.09 0.03 -0.17 0.02 -0.03 -0.05 0.22 -0.02 -0.44 28 1 -0.08 -0.03 -0.18 0.01 -0.01 -0.02 -0.07 -0.12 -0.38 29 1 -0.06 0.05 -0.19 -0.02 0.01 -0.02 -0.11 0.13 -0.39 30 6 -0.05 0.10 0.03 0.01 -0.02 0.00 0.01 -0.04 -0.01 31 1 0.18 -0.47 0.02 -0.02 0.07 0.00 -0.03 0.17 0.00 32 1 0.39 -0.32 -0.23 -0.06 0.05 0.03 -0.14 0.11 0.08 33 1 0.05 -0.47 -0.23 0.00 0.08 0.03 -0.01 0.19 0.06 61 62 63 A A A Frequencies -- 1409.6575 1417.4662 1428.7483 Red. masses -- 1.7634 1.4592 1.2948 Frc consts -- 2.0645 1.7273 1.5573 IR Inten -- 27.3042 26.3439 32.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 -0.07 0.14 -0.01 0.01 -0.02 0.00 0.00 0.01 3 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.03 0.07 -0.09 0.00 -0.01 0.01 0.00 0.00 0.00 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.01 0.04 0.09 0.00 0.01 -0.05 10 6 0.00 -0.01 -0.01 -0.03 -0.13 -0.10 -0.01 -0.05 -0.01 11 1 0.02 0.03 0.04 0.26 0.30 0.38 0.18 0.16 0.06 12 1 -0.01 0.03 0.04 -0.10 0.38 0.39 -0.09 0.22 0.05 13 1 0.01 0.04 0.01 0.14 0.49 0.06 0.03 0.16 0.04 14 6 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.00 -0.03 0.14 15 1 0.01 0.00 0.03 0.03 0.06 0.15 -0.22 0.08 -0.47 16 1 -0.01 0.00 0.03 0.00 0.08 0.16 0.23 0.00 -0.50 17 1 0.00 -0.02 0.03 0.00 -0.11 0.12 0.03 0.28 -0.41 18 6 0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.28 0.17 -0.01 0.00 -0.02 0.00 0.00 0.01 20 1 -0.07 0.25 0.22 -0.01 -0.01 0.00 0.01 0.01 0.01 21 1 -0.25 0.17 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 22 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.15 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.06 -0.24 -0.14 -0.01 0.01 -0.01 0.00 0.00 0.00 25 1 -0.20 -0.09 -0.07 0.01 0.01 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.16 0.07 -0.33 -0.02 0.01 0.04 0.00 0.00 0.00 28 1 -0.08 -0.11 -0.37 0.01 0.01 0.03 0.00 0.00 -0.01 29 1 -0.04 0.13 -0.31 0.02 -0.01 0.03 0.00 0.00 0.00 30 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.05 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.06 0.05 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 33 1 -0.01 0.07 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1463.2228 1467.8151 1474.4566 Red. masses -- 1.0492 1.0568 1.0497 Frc consts -- 1.3235 1.3414 1.3446 IR Inten -- 11.0747 7.1511 2.5986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 2 6 -0.01 0.00 -0.01 -0.02 0.03 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.07 -0.04 0.08 12 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.03 -0.07 0.00 13 1 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 0.06 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.03 -0.04 16 1 0.01 0.01 0.00 0.01 0.02 0.00 0.05 0.06 0.00 17 1 0.01 0.00 0.00 0.02 0.00 0.00 0.04 -0.02 0.02 18 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.00 19 1 0.00 0.00 0.00 -0.10 0.09 -0.17 0.00 0.06 0.03 20 1 0.00 0.00 0.00 -0.24 -0.15 -0.05 -0.06 -0.07 -0.04 21 1 0.00 0.00 0.00 0.10 -0.14 0.06 -0.03 -0.08 0.08 22 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 23 1 -0.11 -0.01 0.01 0.57 0.03 -0.07 0.02 -0.04 -0.03 24 1 -0.05 0.11 -0.06 0.24 -0.46 0.31 -0.02 0.05 0.02 25 1 0.07 0.03 0.02 -0.27 -0.09 -0.20 0.04 0.05 -0.05 26 6 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 27 1 -0.04 0.61 0.04 -0.01 0.10 0.00 -0.09 0.20 0.16 28 1 -0.25 0.00 -0.32 -0.06 0.01 -0.04 0.13 -0.15 -0.19 29 1 0.34 0.09 0.26 0.04 0.00 0.06 0.31 0.20 0.02 30 6 0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.04 31 1 -0.24 0.08 -0.04 -0.03 0.02 -0.01 0.08 -0.32 0.02 32 1 0.16 -0.07 0.10 0.04 -0.01 0.03 -0.32 0.10 -0.43 33 1 -0.15 -0.14 0.27 -0.03 -0.04 0.05 0.18 0.36 -0.26 67 68 69 A A A Frequencies -- 1478.5075 1480.6422 1482.3584 Red. masses -- 1.0586 1.0592 1.0482 Frc consts -- 1.3634 1.3681 1.3571 IR Inten -- 3.3759 1.6500 9.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 2 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.00 0.00 11 1 -0.05 -0.02 0.06 -0.33 -0.18 0.37 -0.07 -0.03 0.10 12 1 0.02 -0.05 0.02 0.15 -0.33 0.05 0.03 -0.07 -0.02 13 1 -0.02 0.06 0.01 -0.17 0.33 0.04 -0.08 0.08 0.01 14 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 15 1 -0.01 0.00 -0.02 -0.16 0.22 -0.13 -0.06 0.08 -0.05 16 1 0.02 0.02 0.00 0.26 0.29 0.00 0.09 0.11 0.01 17 1 0.02 -0.01 0.00 0.13 -0.14 0.18 0.05 -0.05 0.07 18 6 0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.28 0.22 0.02 -0.06 0.01 0.02 0.01 0.04 20 1 -0.22 -0.30 -0.20 0.08 0.06 0.02 0.02 0.00 -0.01 21 1 -0.19 -0.36 0.40 0.00 0.07 -0.06 -0.03 -0.01 0.02 22 6 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.03 -0.20 -0.15 -0.01 0.05 0.04 0.00 -0.02 -0.02 24 1 -0.10 0.26 0.05 0.02 -0.05 -0.01 -0.01 0.02 0.00 25 1 0.21 0.23 -0.23 -0.05 -0.05 0.05 0.02 0.02 -0.02 26 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.01 27 1 0.01 -0.10 -0.01 -0.01 -0.12 0.03 0.09 0.25 -0.19 28 1 0.04 0.00 0.05 0.12 -0.05 0.03 -0.45 0.26 0.02 29 1 -0.06 -0.02 -0.05 0.00 0.04 -0.08 -0.19 -0.26 0.24 30 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.01 31 1 -0.04 0.07 -0.01 -0.11 0.04 -0.02 0.41 0.09 0.07 32 1 0.08 -0.03 0.09 0.09 -0.04 0.05 -0.12 0.11 0.14 33 1 -0.05 -0.09 0.08 -0.07 -0.08 0.12 0.16 0.06 -0.34 70 71 72 A A A Frequencies -- 1490.4572 1491.7635 1497.8864 Red. masses -- 1.0518 1.0679 1.0600 Frc consts -- 1.3766 1.4002 1.4013 IR Inten -- 0.6353 5.3779 0.6395 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 0.01 0.00 0.00 2 6 0.01 0.00 0.01 -0.03 0.00 -0.03 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.04 0.01 10 6 -0.03 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 11 1 -0.15 -0.18 -0.24 0.01 -0.03 -0.15 0.24 0.14 -0.27 12 1 0.14 -0.16 0.49 0.02 0.01 0.14 -0.11 0.25 -0.11 13 1 0.55 0.04 0.04 0.20 -0.06 0.00 0.05 -0.30 -0.04 14 6 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.02 15 1 -0.06 0.23 0.12 -0.04 0.11 0.03 -0.20 0.34 -0.11 16 1 0.04 -0.05 -0.17 0.05 0.03 -0.04 0.32 0.38 0.04 17 1 -0.31 0.01 0.05 -0.09 -0.03 0.06 0.10 -0.23 0.31 18 6 0.01 0.00 0.01 -0.03 -0.01 -0.03 0.01 0.00 0.00 19 1 -0.08 0.07 -0.12 0.25 -0.19 0.41 -0.03 0.05 -0.02 20 1 -0.16 -0.06 0.00 0.49 0.16 -0.02 -0.08 -0.05 -0.02 21 1 0.07 -0.06 0.01 -0.24 0.17 0.01 0.00 -0.06 0.04 22 6 0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 -0.09 0.05 0.05 0.30 -0.13 -0.14 -0.06 0.03 0.03 24 1 -0.01 0.00 -0.06 0.05 -0.01 0.19 -0.01 -0.01 -0.05 25 1 -0.01 -0.05 0.09 0.02 0.13 -0.27 -0.01 -0.04 0.06 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.02 -0.01 -0.01 0.03 0.01 0.02 -0.02 -0.04 28 1 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.04 0.03 29 1 -0.01 -0.01 0.01 0.02 0.00 0.02 -0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 1 0.03 0.00 0.01 -0.03 -0.02 0.00 -0.13 -0.08 -0.02 32 1 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.12 33 1 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.03 0.05 0.08 73 74 75 A A A Frequencies -- 1499.7316 1501.0786 1516.6785 Red. masses -- 1.0603 1.0573 1.0472 Frc consts -- 1.4051 1.4037 1.4193 IR Inten -- 15.6396 3.9056 8.7726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 11 1 0.03 0.02 -0.02 0.06 0.03 -0.08 -0.05 -0.09 -0.18 12 1 -0.01 0.03 -0.01 -0.03 0.07 -0.03 0.06 -0.03 0.27 13 1 0.00 -0.03 0.00 0.02 -0.09 -0.01 0.31 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.01 0.01 15 1 0.01 -0.02 0.01 -0.05 0.09 -0.03 0.05 -0.38 -0.32 16 1 -0.02 -0.02 0.00 0.08 0.10 0.01 0.00 0.16 0.32 17 1 -0.01 0.01 -0.01 0.02 -0.06 0.08 0.62 -0.02 -0.11 18 6 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.15 0.08 0.37 -0.06 -0.03 -0.15 0.00 0.00 0.00 20 1 0.12 -0.14 -0.17 -0.06 0.06 0.07 0.00 0.01 0.00 21 1 -0.25 -0.17 0.28 0.09 0.07 -0.11 0.00 0.01 -0.01 22 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.13 0.26 0.21 0.04 -0.10 -0.08 -0.01 0.01 0.01 24 1 0.08 -0.27 -0.13 -0.03 0.10 0.04 0.00 0.00 -0.01 25 1 -0.22 -0.28 0.33 0.08 0.10 -0.12 0.00 -0.01 0.01 26 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 27 1 -0.04 0.03 0.08 -0.09 0.01 0.19 0.00 0.00 0.00 28 1 0.09 -0.08 -0.06 0.26 -0.20 -0.13 0.00 0.00 0.00 29 1 0.12 0.09 -0.02 0.25 0.22 -0.11 -0.01 0.00 0.00 30 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 31 1 0.17 0.11 0.02 0.40 0.27 0.06 0.01 0.01 0.00 32 1 0.02 0.03 0.17 0.05 0.06 0.42 0.00 0.00 0.01 33 1 0.03 -0.07 -0.09 0.07 -0.19 -0.22 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3070.7302 3073.0888 3077.0649 Red. masses -- 1.0353 1.0314 1.0321 Frc consts -- 5.7516 5.7387 5.7576 IR Inten -- 12.6439 29.8489 47.3751 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 19 1 0.13 0.06 -0.06 -0.05 -0.02 0.02 0.47 0.21 -0.22 20 1 0.03 -0.10 0.14 -0.01 0.04 -0.05 0.12 -0.37 0.49 21 1 -0.06 -0.06 -0.08 0.02 0.02 0.03 -0.24 -0.23 -0.33 22 6 0.03 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.05 0.43 -0.50 0.00 0.00 0.00 0.01 -0.11 0.13 24 1 -0.52 -0.19 0.16 0.00 0.00 0.00 0.14 0.05 -0.04 25 1 0.24 -0.32 -0.10 0.00 0.00 0.00 -0.07 0.09 0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.04 0.00 0.02 0.02 0.00 0.01 28 1 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.02 0.01 29 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 30 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.01 -0.06 -0.04 0.52 -0.01 0.00 0.05 32 1 0.01 0.01 0.00 0.30 0.38 -0.12 0.03 0.03 -0.01 33 1 -0.02 0.00 -0.01 -0.60 0.04 -0.32 -0.05 0.00 -0.03 79 80 81 A A A Frequencies -- 3080.2149 3086.9402 3087.3340 Red. masses -- 1.0346 1.0373 1.0374 Frc consts -- 5.7832 5.8239 5.8260 IR Inten -- 5.5654 14.7679 21.5667 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.37 0.40 -0.14 -0.08 0.09 -0.03 -0.01 0.01 0.00 12 1 0.50 0.16 -0.11 0.11 0.04 -0.02 0.01 0.00 0.00 13 1 -0.05 -0.13 0.57 -0.01 -0.03 0.14 0.00 0.00 0.01 14 6 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 15 1 -0.13 -0.06 0.04 0.56 0.25 -0.15 0.06 0.03 -0.02 16 1 0.11 -0.09 0.03 -0.46 0.39 -0.15 -0.05 0.05 -0.02 17 1 0.01 0.07 0.04 -0.05 -0.34 -0.19 -0.01 -0.04 -0.02 18 6 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 -0.01 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.05 27 1 0.00 0.00 0.00 -0.07 0.00 -0.03 0.66 0.03 0.27 28 1 0.00 0.00 0.00 0.03 0.06 -0.02 -0.27 -0.49 0.16 29 1 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.20 0.29 0.11 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 82 83 84 A A A Frequencies -- 3153.7229 3164.6561 3168.8631 Red. masses -- 1.1033 1.1039 1.1037 Frc consts -- 6.4654 6.5139 6.5297 IR Inten -- 6.2191 5.3857 8.3196 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 11 1 0.00 0.00 0.00 -0.11 0.12 -0.04 0.35 -0.37 0.11 12 1 0.00 0.00 0.00 -0.16 -0.06 0.04 -0.31 -0.09 0.05 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.16 0.76 14 6 0.00 0.00 0.00 -0.09 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.60 0.28 -0.17 0.02 0.01 0.00 16 1 0.00 0.00 0.00 0.49 -0.44 0.17 0.03 -0.02 0.01 17 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.11 -0.05 0.05 0.01 0.01 -0.01 0.05 0.02 -0.02 20 1 0.02 -0.07 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.05 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.42 -0.49 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.67 0.23 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 25 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 3169.8824 3170.0521 3173.4521 Red. masses -- 1.1052 1.1040 1.1042 Frc consts -- 6.5431 6.5365 6.5518 IR Inten -- 9.1191 5.0118 11.8250 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 0.04 0.01 -0.01 -0.02 0.00 0.00 -0.04 -0.01 0.01 13 1 0.01 0.01 -0.07 0.00 -0.01 0.02 0.00 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 -0.05 0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 19 1 0.59 0.25 -0.26 0.18 0.08 -0.08 0.01 0.00 0.00 20 1 -0.13 0.37 -0.49 -0.04 0.11 -0.15 0.00 0.00 -0.01 21 1 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.07 -0.08 0.00 0.02 -0.03 0.00 0.00 0.00 24 1 0.11 0.04 -0.03 0.04 0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.01 0.00 -0.04 -0.03 0.00 -0.06 -0.04 0.00 27 1 -0.10 0.00 -0.04 0.31 0.01 0.13 0.48 0.01 0.20 28 1 -0.06 -0.11 0.04 0.19 0.35 -0.12 0.28 0.53 -0.18 29 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 30 6 -0.02 0.00 -0.02 0.05 0.02 0.05 -0.03 0.00 -0.05 31 1 -0.02 -0.01 0.13 0.07 0.03 -0.43 -0.06 -0.02 0.40 32 1 0.06 0.08 -0.03 -0.19 -0.26 0.09 0.07 0.09 -0.04 33 1 0.15 -0.01 0.08 -0.50 0.04 -0.26 0.35 -0.03 0.18 88 89 90 A A A Frequencies -- 3176.3377 3189.9034 3191.7507 Red. masses -- 1.1042 1.1060 1.1044 Frc consts -- 6.5639 6.6308 6.6288 IR Inten -- 10.2576 8.0067 8.2786 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.09 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.39 -0.44 0.15 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.69 0.24 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.06 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.27 0.12 -0.14 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.06 -0.20 0.26 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.43 0.61 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.12 0.04 26 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.03 0.00 0.01 0.07 0.00 0.03 0.00 0.00 0.00 28 1 0.02 0.03 -0.01 0.05 0.08 -0.03 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.05 -0.05 0.06 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.07 0.03 -0.59 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.46 0.61 -0.17 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.10 -0.02 0.07 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3194.1649 3204.9821 3217.7018 Red. masses -- 1.1026 1.1008 1.0996 Frc consts -- 6.6277 6.6622 6.7080 IR Inten -- 3.4377 2.8493 1.5363 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.09 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.24 0.10 -0.07 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.21 0.17 -0.07 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.12 0.79 0.45 0.00 0.00 0.00 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.07 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.06 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.26 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.51 -0.70 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.02 0.10 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.19 0.07 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.73 -0.30 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 222.11034 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2431.800322969.341494233.81146 X 0.99911 -0.04019 0.01269 Y 0.04021 0.99919 -0.00183 Z -0.01261 0.00233 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03562 0.02917 0.02046 Rotational constants (GHZ): 0.74214 0.60779 0.42627 1 imaginary frequencies ignored. Zero-point vibrational energy 711314.6 (Joules/Mol) 170.00826 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.38 96.93 172.14 196.64 206.14 (Kelvin) 216.14 247.00 284.62 285.96 306.00 333.04 352.52 366.31 387.74 400.59 443.26 450.31 497.31 525.72 543.00 582.56 598.60 637.88 676.96 737.53 745.28 760.68 785.67 858.29 896.69 942.35 1102.26 1155.58 1190.00 1220.29 1260.75 1318.60 1329.86 1379.35 1387.63 1388.75 1424.98 1441.94 1456.03 1477.23 1498.38 1522.98 1575.56 1635.24 1642.35 1672.33 1726.62 1780.93 1799.88 1898.55 1945.72 1964.26 1974.43 2016.59 2028.18 2039.42 2055.65 2105.25 2111.86 2121.41 2127.24 2130.31 2132.78 2144.43 2146.31 2155.12 2157.78 2159.71 2182.16 4418.09 4421.48 4427.20 4431.74 4441.41 4441.98 4537.50 4553.23 4559.28 4560.75 4560.99 4565.88 4570.04 4589.55 4592.21 4595.69 4611.25 4629.55 Zero-point correction= 0.270925 (Hartree/Particle) Thermal correction to Energy= 0.288005 Thermal correction to Enthalpy= 0.288949 Thermal correction to Gibbs Free Energy= 0.228526 Sum of electronic and zero-point Energies= -804.469266 Sum of electronic and thermal Energies= -804.452187 Sum of electronic and thermal Enthalpies= -804.451242 Sum of electronic and thermal Free Energies= -804.511665 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 180.726 65.779 127.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.097 Rotational 0.889 2.981 31.792 Vibrational 178.948 59.817 53.281 Vibration 1 0.596 1.976 4.699 Vibration 2 0.598 1.970 4.229 Vibration 3 0.609 1.933 3.106 Vibration 4 0.614 1.917 2.850 Vibration 5 0.616 1.910 2.760 Vibration 6 0.618 1.902 2.669 Vibration 7 0.626 1.877 2.417 Vibration 8 0.637 1.843 2.153 Vibration 9 0.637 1.842 2.145 Vibration 10 0.644 1.822 2.021 Vibration 11 0.653 1.793 1.867 Vibration 12 0.660 1.771 1.766 Vibration 13 0.665 1.755 1.699 Vibration 14 0.674 1.729 1.599 Vibration 15 0.679 1.713 1.543 Vibration 16 0.698 1.658 1.373 Vibration 17 0.701 1.649 1.347 Vibration 18 0.724 1.584 1.186 Vibration 19 0.739 1.543 1.099 Vibration 20 0.748 1.518 1.050 Vibration 21 0.770 1.460 0.945 Vibration 22 0.779 1.435 0.906 Vibration 23 0.803 1.376 0.816 Vibration 24 0.828 1.315 0.736 Vibration 25 0.868 1.222 0.627 Vibration 26 0.873 1.210 0.615 Vibration 27 0.884 1.186 0.590 Vibration 28 0.901 1.148 0.552 Vibration 29 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.768096-105 -105.114585 -242.035276 Total V=0 0.317827D+20 19.502190 44.905453 Vib (Bot) 0.298264-119 -119.525399 -275.217403 Vib (Bot) 1 0.389279D+01 0.590261 1.359125 Vib (Bot) 2 0.306231D+01 0.486049 1.119168 Vib (Bot) 3 0.170821D+01 0.232541 0.535446 Vib (Bot) 4 0.148910D+01 0.172924 0.398172 Vib (Bot) 5 0.141792D+01 0.151652 0.349193 Vib (Bot) 6 0.134969D+01 0.130235 0.299876 Vib (Bot) 7 0.117323D+01 0.069382 0.159757 Vib (Bot) 8 0.100880D+01 0.003807 0.008766 Vib (Bot) 9 0.100373D+01 0.001617 0.003723 Vib (Bot) 10 0.932864D+00 -0.030182 -0.069496 Vib (Bot) 11 0.850342D+00 -0.070407 -0.162117 Vib (Bot) 12 0.798442D+00 -0.097757 -0.225093 Vib (Bot) 13 0.764898D+00 -0.116397 -0.268013 Vib (Bot) 14 0.717312D+00 -0.144292 -0.332244 Vib (Bot) 15 0.691110D+00 -0.160453 -0.369457 Vib (Bot) 16 0.614464D+00 -0.211504 -0.487005 Vib (Bot) 17 0.603113D+00 -0.219601 -0.505651 Vib (Bot) 18 0.535282D+00 -0.271418 -0.624962 Vib (Bot) 19 0.499810D+00 -0.301195 -0.693528 Vib (Bot) 20 0.479940D+00 -0.318813 -0.734095 Vib (Bot) 21 0.438609D+00 -0.357922 -0.824146 Vib (Bot) 22 0.423314D+00 -0.373337 -0.859640 Vib (Bot) 23 0.388883D+00 -0.410181 -0.944476 Vib (Bot) 24 0.358339D+00 -0.445706 -1.026276 Vib (Bot) 25 0.317012D+00 -0.498924 -1.148815 Vib (Bot) 26 0.312183D+00 -0.505591 -1.164167 Vib (Bot) 27 0.302860D+00 -0.518757 -1.194483 Vib (Bot) 28 0.288468D+00 -0.539903 -1.243172 Vib (Bot) 29 0.251200D+00 -0.599980 -1.381505 Vib (V=0) 0.123417D+06 5.091376 11.723326 Vib (V=0) 1 0.442477D+01 0.645890 1.487217 Vib (V=0) 2 0.360286D+01 0.556647 1.281727 Vib (V=0) 3 0.227988D+01 0.357912 0.824124 Vib (V=0) 4 0.207080D+01 0.316138 0.727936 Vib (V=0) 5 0.200350D+01 0.301789 0.694894 Vib (V=0) 6 0.193933D+01 0.287651 0.662342 Vib (V=0) 7 0.177533D+01 0.249278 0.573985 Vib (V=0) 8 0.162592D+01 0.211098 0.486071 Vib (V=0) 9 0.162137D+01 0.209883 0.483272 Vib (V=0) 10 0.155841D+01 0.192682 0.443667 Vib (V=0) 11 0.148645D+01 0.172150 0.396390 Vib (V=0) 12 0.144208D+01 0.158989 0.366085 Vib (V=0) 13 0.141382D+01 0.150394 0.346296 Vib (V=0) 14 0.137438D+01 0.138106 0.318001 Vib (V=0) 15 0.135301D+01 0.131302 0.302335 Vib (V=0) 16 0.129219D+01 0.111327 0.256339 Vib (V=0) 17 0.128342D+01 0.108368 0.249528 Vib (V=0) 18 0.123248D+01 0.090780 0.209028 Vib (V=0) 19 0.120697D+01 0.081697 0.188115 Vib (V=0) 20 0.119307D+01 0.076665 0.176528 Vib (V=0) 21 0.116512D+01 0.066369 0.152820 Vib (V=0) 22 0.115513D+01 0.062631 0.144213 Vib (V=0) 23 0.113343D+01 0.054394 0.125246 Vib (V=0) 24 0.111515D+01 0.047332 0.108987 Vib (V=0) 25 0.109203D+01 0.038234 0.088036 Vib (V=0) 26 0.108946D+01 0.037210 0.085678 Vib (V=0) 27 0.108457D+01 0.035258 0.081185 Vib (V=0) 28 0.107725D+01 0.032315 0.074408 Vib (V=0) 29 0.105955D+01 0.025123 0.057849 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130109D+09 8.114308 18.683885 Rotational 0.197928D+07 6.296506 14.498241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006619 0.000005122 0.000009374 2 6 0.000002653 -0.000008778 0.000001394 3 8 -0.000006942 -0.000000064 -0.000001985 4 8 -0.000004392 0.000017137 0.000003823 5 8 0.000015097 0.000003685 -0.000008436 6 8 -0.000005455 -0.000005375 0.000001969 7 8 0.000004843 -0.000006006 0.000002704 8 8 -0.000001427 -0.000004196 -0.000003645 9 6 -0.000007907 0.000006667 -0.000003851 10 6 -0.000012826 0.000007791 -0.000004569 11 1 -0.000002866 -0.000000900 -0.000000478 12 1 -0.000004245 0.000005033 -0.000002302 13 1 -0.000003302 0.000003196 -0.000004520 14 6 -0.000010948 0.000000210 -0.000001642 15 1 0.000001770 0.000003610 -0.000003789 16 1 -0.000005384 0.000001435 -0.000001574 17 1 -0.000001451 0.000003071 0.000000245 18 6 -0.000004488 -0.000007655 0.000000358 19 1 -0.000000624 -0.000004513 -0.000000860 20 1 -0.000002813 -0.000006642 0.000001803 21 1 -0.000003762 -0.000004539 -0.000004137 22 6 0.000007587 -0.000013806 0.000010545 23 1 -0.000000605 0.000000439 -0.000003259 24 1 -0.000009015 -0.000010023 0.000002344 25 1 0.000003122 -0.000009819 -0.000000343 26 6 0.000006991 0.000003057 0.000004288 27 1 0.000002984 0.000003927 -0.000000157 28 1 0.000006812 0.000003501 0.000001685 29 1 0.000001200 0.000000633 -0.000003133 30 6 0.000012342 0.000004732 0.000001920 31 1 0.000004228 0.000003488 0.000004018 32 1 0.000007180 0.000001670 0.000000470 33 1 0.000005024 0.000003913 0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017137 RMS 0.000005625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10022 0.00050 0.00052 0.00107 0.00126 Eigenvalues --- 0.00144 0.00178 0.00230 0.00254 0.00268 Eigenvalues --- 0.00363 0.00370 0.00573 0.00683 0.00859 Eigenvalues --- 0.00965 0.01172 0.01327 0.01660 0.01890 Eigenvalues --- 0.02330 0.02842 0.03370 0.04005 0.04322 Eigenvalues --- 0.04798 0.05297 0.05377 0.05554 0.05726 Eigenvalues --- 0.05761 0.06029 0.06080 0.06417 0.07148 Eigenvalues --- 0.07479 0.08090 0.08939 0.09326 0.09441 Eigenvalues --- 0.09871 0.10375 0.10467 0.10562 0.10594 Eigenvalues --- 0.10799 0.11340 0.11790 0.12027 0.12265 Eigenvalues --- 0.12785 0.13842 0.14044 0.16287 0.18671 Eigenvalues --- 0.18959 0.19668 0.19886 0.21092 0.21621 Eigenvalues --- 0.22795 0.23466 0.28570 0.30016 0.34897 Eigenvalues --- 0.37267 0.41327 0.46216 0.47215 0.51207 Eigenvalues --- 0.55269 0.56227 0.58314 0.63375 0.63601 Eigenvalues --- 0.65603 0.66665 0.70713 0.76247 0.79036 Eigenvalues --- 0.81008 0.81253 0.83894 0.84891 0.85845 Eigenvalues --- 0.86099 0.87243 0.87548 0.88670 0.89490 Eigenvalues --- 0.89907 0.90939 0.97741 Eigenvectors required to have negative eigenvalues: X6 X2 Y8 Z2 X7 1 0.44497 -0.44269 0.33417 0.30448 -0.28917 Y6 Y2 Z8 Z7 Z3 1 -0.27612 -0.24371 -0.22290 0.16417 -0.11263 Angle between quadratic step and forces= 86.16 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000004 0.000041 0.000036 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91520 0.00001 0.00000 0.00015 0.00016 -1.91504 Y1 2.92580 0.00001 0.00000 -0.00009 -0.00005 2.92575 Z1 -0.07858 0.00001 0.00000 -0.00014 -0.00011 -0.07869 X2 4.16058 0.00000 0.00000 0.00014 0.00015 4.16072 Y2 0.04920 -0.00001 0.00000 0.00024 0.00029 0.04949 Z2 -0.28137 0.00000 0.00000 0.00011 0.00015 -0.28122 X3 0.28026 -0.00001 0.00000 -0.00018 -0.00017 0.28009 Y3 -2.25995 0.00000 0.00000 0.00009 0.00013 -2.25982 Z3 -0.83484 0.00000 0.00000 0.00000 0.00004 -0.83480 X4 -3.91468 0.00000 0.00000 -0.00018 -0.00018 -3.91486 Y4 -1.05658 0.00002 0.00000 0.00000 0.00003 -1.05655 Z4 -0.61339 0.00000 0.00000 0.00035 0.00038 -0.61301 X5 -3.72870 0.00002 0.00000 0.00032 0.00032 -3.72838 Y5 1.13635 0.00000 0.00000 0.00000 0.00003 1.13639 Z5 0.91478 -0.00001 0.00000 0.00023 0.00026 0.91504 X6 1.70279 -0.00001 0.00000 -0.00027 -0.00027 1.70251 Y6 -1.01601 -0.00001 0.00000 0.00012 0.00016 -1.01585 Z6 0.95874 0.00000 0.00000 0.00000 0.00004 0.95878 X7 3.58244 0.00000 0.00000 0.00009 0.00009 3.58253 Y7 1.51501 -0.00001 0.00000 0.00072 0.00077 1.51578 Z7 -2.08906 0.00000 0.00000 0.00055 0.00059 -2.08847 X8 0.30665 0.00000 0.00000 0.00019 0.00019 0.30683 Y8 2.76694 0.00000 0.00000 0.00015 0.00019 2.76713 Z8 1.11074 0.00000 0.00000 -0.00022 -0.00018 1.11056 X9 -2.16991 -0.00001 0.00000 -0.00010 -0.00009 -2.17000 Y9 -2.93541 0.00001 0.00000 -0.00005 -0.00001 -2.93542 Z9 0.12749 0.00000 0.00000 0.00009 0.00013 0.12761 X10 -2.91799 -0.00001 0.00000 -0.00014 -0.00013 -2.91812 Y10 -5.21034 0.00001 0.00000 -0.00001 0.00003 -5.21031 Z10 -1.45653 0.00000 0.00000 0.00006 0.00009 -1.45644 X11 -1.68290 0.00000 0.00000 -0.00023 -0.00021 -1.68311 Y11 -6.79788 0.00000 0.00000 -0.00006 -0.00003 -6.79790 Z11 -1.01170 0.00000 0.00000 0.00016 0.00020 -1.01151 X12 -4.87043 0.00000 0.00000 -0.00018 -0.00017 -4.87060 Y12 -5.71702 0.00001 0.00000 0.00009 0.00012 -5.71689 Z12 -1.04125 0.00000 0.00000 -0.00004 0.00000 -1.04125 X13 -2.75067 0.00000 0.00000 0.00000 0.00001 -2.75066 Y13 -4.75926 0.00000 0.00000 -0.00005 -0.00002 -4.75927 Z13 -3.46065 0.00000 0.00000 0.00005 0.00008 -3.46056 X14 -2.16269 -0.00001 0.00000 0.00011 0.00012 -2.16257 Y14 -3.41828 0.00000 0.00000 -0.00016 -0.00012 -3.41840 Z14 2.94862 0.00000 0.00000 0.00008 0.00011 2.94874 X15 -4.03237 0.00000 0.00000 0.00030 0.00031 -4.03207 Y15 -4.10149 0.00000 0.00000 -0.00059 -0.00055 -4.10205 Z15 3.48432 0.00000 0.00000 0.00012 0.00015 3.48447 X16 -0.75414 -0.00001 0.00000 0.00044 0.00045 -0.75369 Y16 -4.85021 0.00000 0.00000 0.00015 0.00019 -4.85002 Z16 3.41199 0.00000 0.00000 -0.00001 0.00002 3.41202 X17 -1.75135 0.00000 0.00000 -0.00021 -0.00021 -1.75155 Y17 -1.69253 0.00000 0.00000 -0.00010 -0.00006 -1.69259 Z17 3.98222 0.00000 0.00000 0.00012 0.00015 3.98237 X18 5.56742 0.00000 0.00000 -0.00013 -0.00012 5.56729 Y18 -2.38379 -0.00001 0.00000 0.00041 0.00046 -2.38333 Z18 -1.17879 0.00000 0.00000 -0.00048 -0.00044 -1.17923 X19 7.35823 0.00000 0.00000 0.00004 0.00005 7.35828 Y19 -1.76773 0.00000 0.00000 0.00044 0.00049 -1.76723 Z19 -1.98706 0.00000 0.00000 -0.00010 -0.00005 -1.98711 X20 5.91676 0.00000 0.00000 -0.00044 -0.00043 5.91633 Y20 -3.66154 -0.00001 0.00000 -0.00021 -0.00016 -3.66170 Z20 0.39895 0.00000 0.00000 -0.00090 -0.00086 0.39809 X21 4.44478 0.00000 0.00000 -0.00006 -0.00004 4.44474 Y21 -3.31344 0.00000 0.00000 0.00103 0.00108 -3.31236 Z21 -2.62822 0.00000 0.00000 -0.00096 -0.00092 -2.62914 X22 5.45116 0.00001 0.00000 -0.00011 -0.00011 5.45106 Y22 1.20461 -0.00001 0.00000 -0.00040 -0.00036 1.20425 Z22 2.04160 0.00001 0.00000 0.00054 0.00058 2.04219 X23 5.55525 0.00000 0.00000 0.00033 0.00033 5.55559 Y23 -0.15395 0.00000 0.00000 -0.00096 -0.00091 -0.15486 Z23 3.59110 0.00000 0.00000 0.00000 0.00004 3.59114 X24 7.36144 -0.00001 0.00000 -0.00032 -0.00031 7.36112 Y24 1.74388 -0.00001 0.00000 0.00034 0.00039 1.74427 Z24 1.48076 0.00000 0.00000 0.00065 0.00070 1.48146 X25 4.41660 0.00000 0.00000 -0.00052 -0.00052 4.41608 Y25 2.87812 -0.00001 0.00000 -0.00092 -0.00088 2.87725 Z25 2.63028 0.00000 0.00000 0.00125 0.00129 2.63157 X26 -1.81320 0.00001 0.00000 -0.00001 -0.00001 -1.81321 Y26 2.93961 0.00000 0.00000 -0.00044 -0.00040 2.93921 Z26 -2.96476 0.00000 0.00000 -0.00015 -0.00012 -2.96488 X27 -3.72505 0.00000 0.00000 -0.00005 -0.00005 -3.72510 Y27 3.02355 0.00000 0.00000 0.00001 0.00004 3.02359 Z27 -3.73067 0.00000 0.00000 -0.00002 0.00001 -3.73066 X28 -0.73483 0.00001 0.00000 0.00041 0.00041 -0.73442 Y28 4.59717 0.00000 0.00000 -0.00079 -0.00074 4.59643 Z28 -3.53919 0.00000 0.00000 -0.00037 -0.00033 -3.53952 X29 -0.83729 0.00000 0.00000 -0.00058 -0.00057 -0.83786 Y29 1.27715 0.00000 0.00000 -0.00078 -0.00074 1.27641 Z29 -3.65956 0.00000 0.00000 -0.00015 -0.00012 -3.65968 X30 -2.97946 0.00001 0.00000 0.00025 0.00024 -2.97922 Y30 5.48925 0.00000 0.00000 0.00008 0.00012 5.48937 Z30 0.93812 0.00000 0.00000 -0.00045 -0.00041 0.93771 X31 -3.23246 0.00000 0.00000 0.00075 0.00075 -3.23172 Y31 5.36960 0.00000 0.00000 0.00060 0.00064 5.37024 Z31 2.97695 0.00000 0.00000 -0.00035 -0.00031 2.97664 X32 -1.66885 0.00001 0.00000 0.00005 0.00004 -1.66881 Y32 7.00361 0.00000 0.00000 0.00004 0.00008 7.00369 Z32 0.47320 0.00000 0.00000 -0.00116 -0.00113 0.47208 X33 -4.79905 0.00001 0.00000 0.00000 0.00000 -4.79905 Y33 5.80214 0.00000 0.00000 -0.00027 -0.00023 5.80191 Z33 0.02047 0.00000 0.00000 -0.00007 -0.00004 0.02043 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-6.000434D-09 Optimization completed. -- Stationary point found. 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ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 4 hours 14 minutes 11.7 seconds. File lengths (MBytes): RWF= 486 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 10:52:13 2012.