Entering Gaussian System, Link 0=g09 Input=3p-33min-vert.com Output=3p-33min-vert.log Initial command: /home/tcc/bin/g09/l1.exe /home/tcc/tests/sf/Gau-38875.inp -scrdir=/home/tcc/tests/sf/ Entering Link 1 = /home/tcc/bin/g09/l1.exe PID= 38877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 27-Nov-2015 ****************************************** %chk=3p-33min-vert %mem=7GB %nproc=16 Will use up to 16 processors via shared memory. --------------------------------- # 4-31G** HSEH1PBE opt(Cartesian) --------------------------------- 1/10=7,14=-1,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=1,7=101,11=2,16=1,25=1,30=1,71=1,74=-51/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,29=1/1,2,3,16; 1/10=7,14=-1,18=10/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=1,7=101,11=2,16=1,25=1,30=1,71=1,74=-51/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1/1,2,3,16; 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: Created by Jmol version 14.4.0_2015.11.06 2015-11-06 18:19 ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.72631 -0.17272 -1.04448 H 7.82732 -0.17272 -1.04448 C 6.03902 1.04735 -1.04448 C 6.03929 -1.39333 -1.04258 C 4.60443 1.04715 -1.04259 C 6.72706 2.29053 -1.04773 C 6.72754 -2.63609 -1.04273 C 4.60475 -1.3934 -1.0403 C 3.91703 -0.17304 -1.04023 C 3.91535 2.28986 -1.0439 C 3.91591 -2.63597 -1.03811 C 6.04268 -3.83506 -1.04053 H 7.8285 -2.6269 -1.04479 C 6.04214 3.4892 -1.05004 H 7.8281 2.28138 -1.04919 H 2.81547 -0.17337 -1.03847 C 4.60081 -3.83502 -1.03806 H 2.81443 -2.62663 -1.03641 C 6.72855 -5.10228 -1.04067 C 4.6002 3.48869 -1.04802 C 6.72795 4.75655 -1.05545 H 2.81386 2.27958 -1.04205 C 3.91382 -5.10174 -1.0356 C 3.91418 4.75565 -1.05161 C 6.03767 5.9265 -1.05957 C 6.03757 -6.27188 -1.03829 H 7.82896 -5.08725 -1.04289 H 7.82851 4.7415 -1.05673 C 4.60431 5.9259 -1.05787 C 4.60413 -6.27176 -1.0356 H 2.81297 -5.0861 -1.03349 H 2.81285 4.73957 -1.04994 H 6.55753 6.89592 -1.06445 H 6.55794 -7.24102 -1.03851 H 4.08365 6.89575 -1.06255 H 4.0828 -7.2404 -1.03359 C 0.94808 7.32023 -1.59378 H 1.85079 6.73975 -1.84571 C 0.64794 7.57114 -0.24895 C 0.12379 7.7927 -2.62255 C -0.52492 8.32806 0.0813 C 1.4779 7.09319 0.80059 C 0.4194 7.5417 -3.98935 C -1.04954 8.54935 -2.29237 C -1.34876 8.80163 -0.94758 C -0.82012 8.57752 1.44848 C -1.88 9.0245 -3.34263 C -0.39907 8.01059 -4.99764 H 1.32253 6.96075 -4.23361 C 1.17561 7.34386 2.12414 H 2.37744 6.51226 0.5354 H -2.24858 9.38371 -0.69443 C -1.57841 8.77112 -4.66596 H -2.7781 9.60515 -3.0804 C -0.1106 7.76263 -6.38752 C -0.00296 8.10551 2.45642 C 2.00871 6.86423 3.1977 H -1.72149 9.16069 1.69333 C -2.41255 9.24712 -5.74022 C -0.29143 8.35147 3.84662 C 1.69552 7.12136 4.49429 C -0.92734 8.23207 -7.36624 H 0.79309 7.18109 -6.62559 H 2.90496 6.28433 2.92869 C 0.52419 7.87886 4.82475 C -2.09977 8.98815 -7.03654 H -3.30912 9.82652 -5.47228 H -1.19364 8.93479 4.08551 H 2.32921 6.75727 5.31652 H -0.71022 8.04497 -8.42831 H 0.30731 8.06502 5.88705 H -2.73407 9.3501 -7.85921 C -0.77909 -2.83672 0.99341 H -0.48457 -2.79422 2.05366 C -1.02832 -1.64481 0.30131 C -0.89831 -4.08141 0.36267 C -1.4128 -1.70008 -1.07969 C -0.91111 -0.37772 0.93302 C -0.64755 -5.29564 1.05656 C -1.28332 -4.13674 -1.01821 C -1.53243 -2.94499 -1.71028 C -1.66389 -0.48595 -1.77333 C -1.40253 -5.40413 -1.64923 C -0.76755 -6.51895 0.42779 H -0.35294 -5.24375 2.11636 C -1.15946 0.79291 0.2442 H -0.61678 -0.34458 1.99364 H -1.82896 -2.98739 -2.76991 C -1.15499 -6.57461 -0.96006 H -1.69984 -5.43732 -2.70897 C -0.51605 -7.75735 1.12029 C -1.54528 0.73741 -1.14415 C -1.04629 2.084 0.87397 H -1.95935 -0.53757 -2.83284 C -1.27262 -7.86606 -1.58837 C -1.79847 1.97579 -1.83603 C -1.29626 3.22524 0.18075 C -0.63985 -8.95187 0.4854 H -0.2214 -7.69945 2.17921 H -0.75219 2.1113 1.93428 C -1.67904 3.1701 -1.19978 C -1.02528 -9.00723 -0.89422 H -1.56992 -7.89328 -2.64775 H -2.09243 1.91832 -2.89512 H -1.21251 4.213 0.65856 H -0.44933 -9.89923 1.01104 H -1.87239 4.11799 -1.7242 H -1.11475 -9.99481 -1.37042 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= 334 maximum allowed number of steps= 648. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.398781 5.087918 -0.988310 2 1 0 2.518904 6.172445 -1.135266 3 6 0 1.114700 4.555195 -0.820147 4 6 0 3.533604 4.267082 -0.971193 5 6 0 0.958527 3.142296 -0.626809 6 6 0 -0.042484 5.379535 -0.837321 7 6 0 4.840265 4.798050 -1.141054 8 6 0 3.377339 2.854297 -0.777469 9 6 0 2.092928 2.321193 -0.609161 10 6 0 -0.348287 2.610322 -0.458285 11 6 0 4.533748 2.029107 -0.761198 12 6 0 5.953901 3.981937 -1.122573 13 1 0 4.951115 5.883355 -1.289466 14 6 0 -1.305278 4.846326 -0.673100 15 1 0 0.086597 6.462826 -0.986299 16 1 0 1.973209 1.236306 -0.460411 17 6 0 5.796742 2.561969 -0.927676 18 1 0 4.404450 0.945436 -0.611912 19 6 0 7.284543 4.507669 -1.293639 20 6 0 -1.461935 3.426167 -0.478672 21 6 0 -2.486824 5.671057 -0.690599 22 1 0 -0.458132 1.524339 -0.310079 23 6 0 6.977307 1.735780 -0.912897 24 6 0 -2.792624 2.899788 -0.311292 25 6 0 -3.721882 5.128944 -0.529251 26 6 0 8.368420 3.689025 -1.272324 27 1 0 7.389533 5.593104 -1.441770 28 1 0 -2.351935 6.753200 -0.839704 29 6 0 -3.877539 3.717186 -0.336291 30 6 0 8.212118 2.277397 -1.078328 31 1 0 6.841865 0.653525 -0.762896 32 1 0 -2.896717 1.813255 -0.163648 33 1 0 -4.626243 5.755046 -0.542739 34 1 0 9.385600 4.086973 -1.402706 35 1 0 -4.895834 3.318421 -0.210671 36 1 0 9.115323 1.649580 -1.067434 37 6 0 -5.699758 0.213354 -0.290988 38 1 0 -5.045533 1.002304 -0.697015 39 6 0 -5.876949 0.116073 1.094923 40 6 0 -6.337628 -0.671772 -1.168896 41 6 0 -6.729432 -0.908294 1.625525 42 6 0 -5.231420 1.008742 1.992274 43 6 0 -6.162544 -0.581720 -2.575937 44 6 0 -7.189900 -1.696643 -0.638317 45 6 0 -7.368352 -1.792861 0.747517 46 6 0 -6.902916 -0.998077 3.032791 47 6 0 -7.832764 -2.590225 -1.536489 48 6 0 -6.794644 -1.458968 -3.434590 49 1 0 -5.507213 0.208551 -2.974464 50 6 0 -5.410257 0.906645 3.357408 51 1 0 -4.578122 1.792853 1.573526 52 1 0 -8.023753 -2.578622 1.154465 53 6 0 -7.651302 -2.489111 -2.901483 54 1 0 -8.485857 -3.373322 -1.120879 55 6 0 -6.625141 -1.378484 -4.863316 56 6 0 -6.267894 -0.122532 3.891077 57 6 0 -4.760860 1.805221 4.277993 58 1 0 -7.560209 -1.786277 3.431805 59 6 0 -8.297269 -3.389229 -3.822848 60 6 0 -6.435390 -0.203213 5.319994 61 6 0 -4.949377 1.689769 5.618322 62 6 0 -7.255306 -2.250253 -5.692918 63 1 0 -5.968684 -0.586955 -5.255832 64 1 0 -4.109237 2.585734 3.855971 65 6 0 -5.802252 0.667005 6.148964 66 6 0 -8.106953 -3.274365 -5.162970 67 1 0 -8.948514 -4.170250 -3.401872 68 1 0 -7.093386 -0.992970 5.713235 69 1 0 -4.455711 2.374057 6.324177 70 1 0 -7.128498 -2.191734 -6.784081 71 1 0 -5.928084 0.608640 7.240263 72 1 0 -8.598598 -3.959562 -5.869313 73 6 0 4.377875 -2.364509 1.862205 74 1 0 4.450047 -1.936376 2.874218 75 6 0 3.115864 -2.555878 1.285598 76 6 0 5.549488 -2.708251 1.176301 77 6 0 3.021679 -3.114369 -0.032452 78 6 0 1.921909 -2.211344 1.974133 79 6 0 6.833923 -2.517791 1.753075 80 6 0 5.455313 -3.267257 -0.141564 81 6 0 4.193476 -3.458522 -0.718167 82 6 0 1.737326 -3.305135 -0.608941 83 6 0 6.649401 -3.613709 -0.829168 84 6 0 7.984416 -2.859526 1.070563 85 1 0 6.896765 -2.088515 2.765220 86 6 0 0.681337 -2.403951 1.399321 87 1 0 2.003364 -1.784459 2.985952 88 1 0 4.121034 -3.888546 -1.729292 89 6 0 7.889763 -3.421838 -0.253892 90 1 0 6.567738 -4.043425 -1.839722 91 6 0 9.292777 -2.671369 1.644350 92 6 0 0.586663 -2.964711 0.074165 93 6 0 -0.536994 -2.060803 2.087979 94 1 0 1.674147 -3.735180 -1.620669 95 6 0 9.108077 -3.769239 -0.940534 96 6 0 -0.721814 -3.154458 -0.498784 97 6 0 -1.748958 -2.259033 1.507190 98 6 0 10.413850 -3.014211 0.958095 99 1 0 9.349599 -2.241453 2.655995 100 1 0 -0.449800 -1.634873 3.099156 101 6 0 -1.843050 -2.815775 0.189385 102 6 0 10.319757 -3.573475 -0.358469 103 1 0 9.020527 -4.198195 -1.950358 104 1 0 -0.779000 -3.583664 -1.510663 105 1 0 -2.681672 -1.999795 2.030475 106 1 0 11.414206 -2.872635 1.393216 107 1 0 -2.844146 -2.959923 -0.244118 108 1 0 11.251793 -3.838124 -0.879387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0425932 0.0160437 0.0145963 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8066.5173900720 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 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 SCF Done: E(RHSEH1PBE) = -2535.19506552 A.U. after 15 cycles Convg = 0.6750D-08 -V/T = 2.0149 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22529 -10.22525 -10.22518 -10.22489 -10.22481 Alpha occ. eigenvalues -- -10.22478 -10.22475 -10.22468 -10.22437 -10.22435 Alpha occ. eigenvalues -- -10.22431 -10.22402 -10.22396 -10.22342 -10.22328 Alpha occ. eigenvalues -- -10.22290 -10.22244 -10.22203 -10.22155 -10.22089 Alpha occ. eigenvalues -- -10.22067 -10.21994 -10.21966 -10.21871 -10.21843 Alpha occ. eigenvalues -- -10.21828 -10.21814 -10.21800 -10.21799 -10.21796 Alpha occ. eigenvalues -- -10.21794 -10.21781 -10.21761 -10.21757 -10.21753 Alpha occ. eigenvalues -- -10.21744 -10.21734 -10.21724 -10.21698 -10.21686 Alpha occ. eigenvalues -- -10.21684 -10.21684 -10.21683 -10.21676 -10.21661 Alpha occ. eigenvalues -- -10.21646 -10.21618 -10.21617 -10.21610 -10.21588 Alpha occ. eigenvalues -- -10.21587 -10.21520 -10.21517 -10.21496 -10.21460 Alpha occ. eigenvalues -- -10.21439 -10.21392 -10.21363 -10.21352 -10.21321 Alpha occ. eigenvalues -- -10.21293 -10.21269 -10.21221 -10.21191 -10.21119 Alpha occ. eigenvalues -- -10.21042 -0.89727 -0.89703 -0.89348 -0.88102 Alpha occ. eigenvalues -- -0.88076 -0.87799 -0.85704 -0.85656 -0.85406 Alpha occ. eigenvalues -- -0.82454 -0.82400 -0.82161 -0.79640 -0.79611 Alpha occ. eigenvalues -- -0.79257 -0.78528 -0.78474 -0.78240 -0.78079 Alpha occ. eigenvalues -- -0.78057 -0.77777 -0.75678 -0.75626 -0.75375 Alpha occ. eigenvalues -- -0.74190 -0.74139 -0.73868 -0.72447 -0.72396 Alpha occ. eigenvalues -- -0.72156 -0.68734 -0.68692 -0.68419 -0.66857 Alpha occ. eigenvalues -- -0.66806 -0.66544 -0.62049 -0.61998 -0.61848 Alpha occ. eigenvalues -- -0.61783 -0.61746 -0.61564 -0.60647 -0.60602 Alpha occ. eigenvalues -- -0.60226 -0.59370 -0.59348 -0.59043 -0.58700 Alpha occ. eigenvalues -- -0.58639 -0.58358 -0.56693 -0.56631 -0.56407 Alpha occ. eigenvalues -- -0.51823 -0.51750 -0.51687 -0.51541 -0.51465 Alpha occ. eigenvalues -- -0.51256 -0.51176 -0.51111 -0.50893 -0.48537 Alpha occ. eigenvalues -- -0.48487 -0.48280 -0.47540 -0.47460 -0.47267 Alpha occ. eigenvalues -- -0.45909 -0.45839 -0.45628 -0.45107 -0.44923 Alpha occ. eigenvalues -- -0.44591 -0.44531 -0.44519 -0.44418 -0.44329 Alpha occ. eigenvalues -- -0.44142 -0.43946 -0.42826 -0.42762 -0.42560 Alpha occ. eigenvalues -- -0.41894 -0.41774 -0.41538 -0.41142 -0.41141 Alpha occ. eigenvalues -- -0.40832 -0.40682 -0.40651 -0.40441 -0.40408 Alpha occ. eigenvalues -- -0.40383 -0.40326 -0.40246 -0.40085 -0.39960 Alpha occ. eigenvalues -- -0.39375 -0.39336 -0.39021 -0.38954 -0.38871 Alpha occ. eigenvalues -- -0.38723 -0.38708 -0.38646 -0.38412 -0.36934 Alpha occ. eigenvalues -- -0.36893 -0.36636 -0.35786 -0.35740 -0.35475 Alpha occ. eigenvalues -- -0.34830 -0.34740 -0.34604 -0.34227 -0.34202 Alpha occ. eigenvalues -- -0.33952 -0.32469 -0.32427 -0.32343 -0.32289 Alpha occ. eigenvalues -- -0.32220 -0.32015 -0.31854 -0.31825 -0.31813 Alpha occ. eigenvalues -- -0.31805 -0.31526 -0.31468 -0.30342 -0.30325 Alpha occ. eigenvalues -- -0.29960 -0.28355 -0.28333 -0.28053 -0.27295 Alpha occ. eigenvalues -- -0.27247 -0.27017 -0.25234 -0.25185 -0.24935 Alpha occ. eigenvalues -- -0.23293 -0.23252 -0.22955 -0.21091 -0.21049 Alpha occ. eigenvalues -- -0.20808 -0.16489 -0.16451 -0.16142 Alpha virt. eigenvalues -- -0.09673 -0.09639 -0.09312 -0.04433 -0.04386 Alpha virt. eigenvalues -- -0.04135 -0.02274 -0.02224 -0.01990 0.00099 Alpha virt. eigenvalues -- 0.00183 0.00407 0.02655 0.02720 0.02848 Alpha virt. eigenvalues -- 0.03071 0.03125 0.03372 0.04043 0.04290 Alpha virt. eigenvalues -- 0.04662 0.07906 0.08964 0.09030 0.09107 Alpha virt. eigenvalues -- 0.09146 0.09171 0.09323 0.09579 0.09634 Alpha virt. eigenvalues -- 0.09661 0.09977 0.10236 0.11269 0.11467 Alpha virt. eigenvalues -- 0.11568 0.11630 0.12049 0.12364 0.12629 Alpha virt. eigenvalues -- 0.12778 0.13306 0.13889 0.14190 0.14791 Alpha virt. eigenvalues -- 0.14896 0.14910 0.15166 0.15231 0.15283 Alpha virt. eigenvalues -- 0.15416 0.16593 0.16620 0.16772 0.16827 Alpha virt. eigenvalues -- 0.16863 0.17373 0.17567 0.17598 0.17679 Alpha virt. eigenvalues -- 0.17754 0.17789 0.18054 0.18503 0.18677 Alpha virt. eigenvalues -- 0.19930 0.19943 0.20220 0.20607 0.21627 Alpha virt. eigenvalues -- 0.21700 0.21869 0.22243 0.22352 0.22643 Alpha virt. eigenvalues -- 0.22781 0.23067 0.23583 0.24483 0.24544 Alpha virt. eigenvalues -- 0.24701 0.24884 0.25190 0.25602 0.26900 Alpha virt. eigenvalues -- 0.26920 0.27294 0.27540 0.27610 0.28464 Alpha virt. eigenvalues -- 0.29315 0.29371 0.29662 0.30678 0.30696 Alpha virt. eigenvalues -- 0.30757 0.30993 0.31032 0.31034 0.31046 Alpha virt. eigenvalues -- 0.31327 0.32275 0.32799 0.32827 0.32943 Alpha virt. eigenvalues -- 0.33026 0.33155 0.33384 0.33577 0.33791 Alpha virt. eigenvalues -- 0.34624 0.35217 0.35254 0.35528 0.37163 Alpha virt. eigenvalues -- 0.37393 0.38813 0.40702 0.40746 0.40976 Alpha virt. eigenvalues -- 0.43327 0.43471 0.44215 0.44908 0.44935 Alpha virt. eigenvalues -- 0.45300 0.45824 0.45848 0.46168 0.50035 Alpha virt. eigenvalues -- 0.50226 0.50519 0.50774 0.50802 0.50852 Alpha virt. eigenvalues -- 0.50950 0.51011 0.51356 0.52614 0.52667 Alpha virt. eigenvalues -- 0.52790 0.52910 0.52993 0.54009 0.54215 Alpha virt. eigenvalues -- 0.54534 0.54967 0.55218 0.55733 0.55860 Alpha virt. eigenvalues -- 0.55886 0.56413 0.56525 0.57074 0.57633 Alpha virt. eigenvalues -- 0.57662 0.57786 0.57840 0.57892 0.57969 Alpha virt. eigenvalues -- 0.58078 0.58327 0.58729 0.58861 0.58947 Alpha virt. eigenvalues -- 0.59280 0.59389 0.60163 0.60368 0.60598 Alpha virt. eigenvalues -- 0.60685 0.61180 0.61377 0.61443 0.61779 Alpha virt. eigenvalues -- 0.61834 0.61838 0.62248 0.62290 0.62385 Alpha virt. eigenvalues -- 0.62688 0.62710 0.62801 0.62868 0.62900 Alpha virt. eigenvalues -- 0.63024 0.63173 0.63236 0.63307 0.63729 Alpha virt. eigenvalues -- 0.63745 0.63813 0.63852 0.63969 0.64011 Alpha virt. eigenvalues -- 0.64333 0.64367 0.64394 0.64508 0.64596 Alpha virt. eigenvalues -- 0.64630 0.64749 0.64912 0.65130 0.65140 Alpha virt. eigenvalues -- 0.65242 0.65335 0.65451 0.65501 0.65658 Alpha virt. eigenvalues -- 0.65727 0.65935 0.66087 0.66148 0.66189 Alpha virt. eigenvalues -- 0.66326 0.66436 0.66503 0.66671 0.66925 Alpha virt. eigenvalues -- 0.66951 0.67095 0.67100 0.67183 0.67242 Alpha virt. eigenvalues -- 0.67535 0.67663 0.67800 0.68112 0.68737 Alpha virt. eigenvalues -- 0.69458 0.69563 0.69750 0.70011 0.70338 Alpha virt. eigenvalues -- 0.70567 0.70740 0.71160 0.71389 0.71463 Alpha virt. eigenvalues -- 0.71566 0.71703 0.73146 0.73533 0.73738 Alpha virt. eigenvalues -- 0.74584 0.74998 0.75127 0.75433 0.76251 Alpha virt. eigenvalues -- 0.76309 0.76647 0.77139 0.77407 0.77624 Alpha virt. eigenvalues -- 0.81255 0.81744 0.81838 0.81921 0.82174 Alpha virt. eigenvalues -- 0.82233 0.82297 0.82679 0.82863 0.83851 Alpha virt. eigenvalues -- 0.83957 0.84154 0.84279 0.84357 0.84573 Alpha virt. eigenvalues -- 0.84650 0.84702 0.84740 0.84979 0.85286 Alpha virt. eigenvalues -- 0.85384 0.85484 0.85567 0.85625 0.85660 Alpha virt. eigenvalues -- 0.85805 0.85881 0.86200 0.86233 0.86257 Alpha virt. eigenvalues -- 0.86302 0.86325 0.86461 0.86591 0.86714 Alpha virt. eigenvalues -- 0.86757 0.86784 0.87003 0.87059 0.87155 Alpha virt. eigenvalues -- 0.87366 0.87710 0.87877 0.88244 0.88494 Alpha virt. eigenvalues -- 0.89138 0.90369 0.90790 0.90968 0.92894 Alpha virt. eigenvalues -- 0.93143 0.93300 0.93412 0.93471 0.93548 Alpha virt. eigenvalues -- 0.93581 0.93618 0.93767 0.94484 0.94711 Alpha virt. eigenvalues -- 0.95858 0.96892 0.97878 1.00196 1.00303 Alpha virt. eigenvalues -- 1.00433 1.00719 1.00953 1.01429 1.02452 Alpha virt. eigenvalues -- 1.02495 1.02881 1.02898 1.03145 1.03335 Alpha virt. eigenvalues -- 1.03691 1.03865 1.04052 1.04278 1.04451 Alpha virt. eigenvalues -- 1.04727 1.05129 1.05710 1.06472 1.06883 Alpha virt. eigenvalues -- 1.07309 1.07608 1.07725 1.07979 1.08210 Alpha virt. eigenvalues -- 1.08363 1.09511 1.09927 1.10071 1.10103 Alpha virt. eigenvalues -- 1.10551 1.11054 1.11149 1.11373 1.11470 Alpha virt. eigenvalues -- 1.11570 1.12572 1.12768 1.12811 1.13167 Alpha virt. eigenvalues -- 1.13493 1.14731 1.15245 1.15587 1.15797 Alpha virt. eigenvalues -- 1.16786 1.17046 1.17389 1.19050 1.20586 Alpha virt. eigenvalues -- 1.20719 1.20750 1.20825 1.21050 1.21126 Alpha virt. eigenvalues -- 1.21162 1.21298 1.21316 1.21510 1.21583 Alpha virt. eigenvalues -- 1.21826 1.22016 1.22240 1.22840 1.23263 Alpha virt. eigenvalues -- 1.23295 1.23558 1.23571 1.23726 1.24047 Alpha virt. eigenvalues -- 1.24204 1.24389 1.24557 1.24611 1.24679 Alpha virt. eigenvalues -- 1.24788 1.25267 1.26092 1.26736 1.26771 Alpha virt. eigenvalues -- 1.26786 1.27373 1.27407 1.27478 1.27724 Alpha virt. eigenvalues -- 1.27950 1.28738 1.29183 1.30941 1.30965 Alpha virt. eigenvalues -- 1.31370 1.31594 1.31852 1.32792 1.32974 Alpha virt. eigenvalues -- 1.33005 1.33562 1.33807 1.33897 1.34283 Alpha virt. eigenvalues -- 1.34478 1.34487 1.34512 1.34635 1.34821 Alpha virt. eigenvalues -- 1.34843 1.34863 1.34952 1.35064 1.35099 Alpha virt. eigenvalues -- 1.35223 1.35391 1.35396 1.35473 1.36646 Alpha virt. eigenvalues -- 1.38154 1.38195 1.38569 1.39739 1.39970 Alpha virt. eigenvalues -- 1.40469 1.40512 1.40555 1.40629 1.40840 Alpha virt. eigenvalues -- 1.40889 1.40905 1.41010 1.41072 1.41388 Alpha virt. eigenvalues -- 1.42027 1.42451 1.43096 1.43288 1.43312 Alpha virt. eigenvalues -- 1.43549 1.44897 1.45037 1.45243 1.47534 Alpha virt. eigenvalues -- 1.47759 1.47884 1.48004 1.48280 1.49230 Alpha virt. eigenvalues -- 1.50494 1.50986 1.52143 1.53591 1.53634 Alpha virt. eigenvalues -- 1.54171 1.55044 1.55082 1.55854 1.58665 Alpha virt. eigenvalues -- 1.58927 1.59081 1.59428 1.59472 1.60686 Alpha virt. eigenvalues -- 1.61312 1.61584 1.62177 1.63433 1.63679 Alpha virt. eigenvalues -- 1.64139 1.64879 1.65173 1.65523 1.66281 Alpha virt. eigenvalues -- 1.66329 1.66521 1.66542 1.66885 1.67008 Alpha virt. eigenvalues -- 1.67090 1.67230 1.67582 1.74154 1.74216 Alpha virt. eigenvalues -- 1.74561 1.74933 1.74939 1.75397 1.75401 Alpha virt. eigenvalues -- 1.75617 1.76139 1.77017 1.77026 1.77388 Alpha virt. eigenvalues -- 1.77501 1.77533 1.78360 1.78602 1.78667 Alpha virt. eigenvalues -- 1.78900 1.81483 1.81495 1.81845 1.82603 Alpha virt. eigenvalues -- 1.82688 1.82918 1.83083 1.83115 1.83160 Alpha virt. eigenvalues -- 1.83387 1.83451 1.83459 1.83500 1.83577 Alpha virt. eigenvalues -- 1.83786 1.83870 1.84079 1.84173 1.85311 Alpha virt. eigenvalues -- 1.85421 1.85631 1.87989 1.88008 1.88206 Alpha virt. eigenvalues -- 1.88214 1.88251 1.88260 1.88447 1.88480 Alpha virt. eigenvalues -- 1.88496 1.88567 1.88636 1.89153 1.89338 Alpha virt. eigenvalues -- 1.89376 1.90136 1.90724 1.90765 1.91141 Alpha virt. eigenvalues -- 1.91387 1.91425 1.91633 1.91708 1.91728 Alpha virt. eigenvalues -- 1.92743 1.93031 1.93062 1.93389 1.93457 Alpha virt. eigenvalues -- 1.93500 1.93698 1.95301 1.95355 1.95628 Alpha virt. eigenvalues -- 1.95975 1.96026 1.96320 1.96333 1.96389 Alpha virt. eigenvalues -- 1.97631 1.99374 1.99419 1.99917 2.00758 Alpha virt. eigenvalues -- 2.00828 2.00875 2.00976 2.01230 2.01377 Alpha virt. eigenvalues -- 2.01397 2.01432 2.01793 2.01881 2.02079 Alpha virt. eigenvalues -- 2.02382 2.02462 2.02734 2.02920 2.03396 Alpha virt. eigenvalues -- 2.03439 2.03828 2.04729 2.04956 2.05105 Alpha virt. eigenvalues -- 2.05263 2.05529 2.05836 2.06294 2.06460 Alpha virt. eigenvalues -- 2.07030 2.07611 2.07713 2.07962 2.08415 Alpha virt. eigenvalues -- 2.08449 2.08702 2.10243 2.10357 2.10675 Alpha virt. eigenvalues -- 2.10821 2.10965 2.11433 2.13694 2.13702 Alpha virt. eigenvalues -- 2.13890 2.13910 2.14179 2.14293 2.15539 Alpha virt. eigenvalues -- 2.15606 2.15835 2.19809 2.19823 2.20209 Alpha virt. eigenvalues -- 2.20890 2.20903 2.21234 2.22139 2.22153 Alpha virt. eigenvalues -- 2.22498 2.22567 2.22576 2.22683 2.22745 Alpha virt. eigenvalues -- 2.22770 2.23125 2.24023 2.24203 2.24534 Alpha virt. eigenvalues -- 2.28062 2.28093 2.28397 2.28434 2.28473 Alpha virt. eigenvalues -- 2.28735 2.28941 2.28990 2.29173 2.29547 Alpha virt. eigenvalues -- 2.29675 2.29719 2.29937 2.30223 2.30373 Alpha virt. eigenvalues -- 2.30443 2.30494 2.30552 2.30710 2.30879 Alpha virt. eigenvalues -- 2.31117 2.33235 2.33467 2.33851 2.34871 Alpha virt. eigenvalues -- 2.35082 2.35225 2.36663 2.36739 2.36946 Alpha virt. eigenvalues -- 2.36967 2.37084 2.37145 2.37332 2.37465 Alpha virt. eigenvalues -- 2.37516 2.37952 2.38007 2.38718 2.39502 Alpha virt. eigenvalues -- 2.39658 2.39869 2.39940 2.40040 2.40107 Alpha virt. eigenvalues -- 2.40220 2.40294 2.40490 2.40567 2.40775 Alpha virt. eigenvalues -- 2.41198 2.41797 2.42189 2.42528 2.44494 Alpha virt. eigenvalues -- 2.45121 2.45439 2.45975 2.46445 2.46655 Alpha virt. eigenvalues -- 2.46851 2.46930 2.47197 2.47593 2.47902 Alpha virt. eigenvalues -- 2.48023 2.48606 2.48837 2.48987 2.50156 Alpha virt. eigenvalues -- 2.50235 2.50948 2.51758 2.51818 2.51863 Alpha virt. eigenvalues -- 2.52326 2.52417 2.52598 2.52726 2.52842 Alpha virt. eigenvalues -- 2.53080 2.53370 2.53893 2.54364 2.55366 Alpha virt. eigenvalues -- 2.55415 2.55638 2.55670 2.55677 2.55934 Alpha virt. eigenvalues -- 2.56970 2.56980 2.57250 2.59249 2.59367 Alpha virt. eigenvalues -- 2.59531 2.59690 2.59762 2.60100 2.60661 Alpha virt. eigenvalues -- 2.60692 2.61322 2.61756 2.61913 2.62019 Alpha virt. eigenvalues -- 2.62104 2.62222 2.62492 2.62634 2.62716 Alpha virt. eigenvalues -- 2.62776 2.62920 2.63109 2.63198 2.63296 Alpha virt. eigenvalues -- 2.63399 2.63425 2.63655 2.64011 2.64017 Alpha virt. eigenvalues -- 2.64263 2.64288 2.65867 2.67656 2.67808 Alpha virt. eigenvalues -- 2.67869 2.68120 2.68511 2.69367 2.70031 Alpha virt. eigenvalues -- 2.70082 2.70450 2.70941 2.71013 2.71163 Alpha virt. eigenvalues -- 2.71220 2.71229 2.71481 2.71778 2.72006 Alpha virt. eigenvalues -- 2.72675 2.74907 2.74949 2.75087 2.75114 Alpha virt. eigenvalues -- 2.75348 2.75529 2.75531 2.75797 2.75829 Alpha virt. eigenvalues -- 2.77347 2.77417 2.78251 2.78788 2.79018 Alpha virt. eigenvalues -- 2.79550 2.83409 2.83742 2.84350 2.84546 Alpha virt. eigenvalues -- 2.84739 2.85100 2.87017 2.87507 2.87702 Alpha virt. eigenvalues -- 2.88170 2.88819 2.89064 2.90565 2.90628 Alpha virt. eigenvalues -- 2.90997 2.92579 2.92851 2.92965 2.93011 Alpha virt. eigenvalues -- 2.93106 2.93360 2.93422 2.93638 2.94074 Alpha virt. eigenvalues -- 2.94098 2.94481 2.95276 2.98482 2.98790 Alpha virt. eigenvalues -- 2.98883 2.98999 2.99218 3.00357 3.04789 Alpha virt. eigenvalues -- 3.04818 3.05271 3.05521 3.05554 3.06014 Alpha virt. eigenvalues -- 3.09671 3.09723 3.10134 3.11221 3.11239 Alpha virt. eigenvalues -- 3.11597 3.11633 3.11900 3.12508 3.17330 Alpha virt. eigenvalues -- 3.17506 3.17790 3.18175 3.18198 3.18590 Alpha virt. eigenvalues -- 3.21064 3.21107 3.21191 3.21618 3.21648 Alpha virt. eigenvalues -- 3.22129 3.24457 3.24511 3.24607 3.24793 Alpha virt. eigenvalues -- 3.25009 3.25242 3.26725 3.26804 3.27009 Alpha virt. eigenvalues -- 3.27033 3.27215 3.28193 3.32921 3.32953 Alpha virt. eigenvalues -- 3.33286 3.35014 3.35044 3.35344 3.35605 Alpha virt. eigenvalues -- 3.35757 3.36124 3.39207 3.39265 3.39582 Alpha virt. eigenvalues -- 3.41823 3.42285 3.42422 3.42494 3.43047 Alpha virt. eigenvalues -- 3.43682 3.43856 3.44133 3.45584 3.46599 Alpha virt. eigenvalues -- 3.46613 3.47080 3.47125 3.47428 3.47506 Alpha virt. eigenvalues -- 3.55293 3.55676 3.55750 3.68964 3.69167 Alpha virt. eigenvalues -- 3.69364 3.78011 3.78395 3.78406 3.85355 Alpha virt. eigenvalues -- 3.85372 3.85582 3.86310 3.86356 3.86565 Alpha virt. eigenvalues -- 3.96141 3.96345 3.96417 3.96563 3.96710 Alpha virt. eigenvalues -- 3.96799 3.97148 3.97430 3.97547 3.98730 Alpha virt. eigenvalues -- 3.98887 3.99143 4.01431 4.01490 4.01838 Alpha virt. eigenvalues -- 4.01854 4.01997 4.02197 4.02320 4.02405 Alpha virt. eigenvalues -- 4.02423 4.02636 4.02673 4.03230 4.03978 Alpha virt. eigenvalues -- 4.04006 4.04850 4.06939 4.07048 4.08212 Alpha virt. eigenvalues -- 4.11400 4.11523 4.12197 4.15863 4.15880 Alpha virt. eigenvalues -- 4.16222 4.23083 4.23131 4.23389 4.27677 Alpha virt. eigenvalues -- 4.27715 4.28329 4.31475 4.31491 4.31844 Alpha virt. eigenvalues -- 4.36408 4.36463 4.37008 4.39248 4.39264 Alpha virt. eigenvalues -- 4.39691 4.44636 4.44805 4.45147 4.50675 Alpha virt. eigenvalues -- 4.50728 4.51101 4.67117 4.67164 4.67408 Alpha virt. eigenvalues -- 4.82707 4.82737 4.82997 4.94340 4.94355 Alpha virt. eigenvalues -- 4.94696 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.171984 2 H 0.114439 3 C 0.049716 4 C 0.049876 5 C 0.044895 6 C -0.171104 7 C -0.171558 8 C 0.045127 9 C -0.170698 10 C -0.169626 11 C -0.170309 12 C 0.047201 13 H 0.114052 14 C 0.046358 15 H 0.115186 16 H 0.127058 17 C 0.042492 18 H 0.126429 19 C -0.125074 20 C 0.038082 21 C -0.122989 22 H 0.127581 23 C -0.124767 24 C -0.129022 25 C -0.131746 26 C -0.127262 27 H 0.115552 28 H 0.118282 29 C -0.135042 30 C -0.129680 31 H 0.127407 32 H 0.123319 33 H 0.122746 34 H 0.119119 35 H 0.124369 36 H 0.122956 37 C -0.180452 38 H 0.121148 39 C 0.043928 40 C 0.044789 41 C 0.048034 42 C -0.176128 43 C -0.171662 44 C 0.047834 45 C -0.171165 46 C -0.171424 47 C -0.170631 48 C 0.045163 49 H 0.121079 50 C 0.038875 51 H 0.119091 52 H 0.116147 53 C 0.045984 54 H 0.116053 55 C -0.123918 56 C 0.046166 57 C -0.124937 58 H 0.115718 59 C -0.124055 60 C -0.124664 61 C -0.128428 62 C -0.127813 63 H 0.119591 64 H 0.125927 65 C -0.127241 66 C -0.127422 67 H 0.117609 68 H 0.117320 69 H 0.121930 70 H 0.121559 71 H 0.121123 72 H 0.121260 73 C -0.171126 74 H 0.118126 75 C 0.045393 76 C 0.045280 77 C 0.046397 78 C -0.171059 79 C -0.170116 80 C 0.046178 81 C -0.171317 82 C -0.170862 83 C -0.170652 84 C 0.044025 85 H 0.117898 86 C 0.043271 87 H 0.117959 88 H 0.116945 89 C 0.044490 90 H 0.116834 91 C -0.123744 92 C 0.044325 93 C -0.126673 94 H 0.116807 95 C -0.123953 96 C -0.125979 97 C -0.130813 98 C -0.128336 99 H 0.118764 100 H 0.120436 101 C -0.129857 102 C -0.128071 103 H 0.118184 104 H 0.118743 105 H 0.132068 106 H 0.121280 107 H 0.130126 108 H 0.121264 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057545 3 C 0.049716 4 C 0.049876 5 C 0.044895 6 C -0.055918 7 C -0.057506 8 C 0.045127 9 C -0.043640 10 C -0.042045 11 C -0.043880 12 C 0.047201 14 C 0.046358 17 C 0.042492 19 C -0.009522 20 C 0.038082 21 C -0.004707 23 C 0.002640 24 C -0.005703 25 C -0.009000 26 C -0.008143 29 C -0.010673 30 C -0.006724 37 C -0.059304 39 C 0.043928 40 C 0.044789 41 C 0.048034 42 C -0.057036 43 C -0.050583 44 C 0.047834 45 C -0.055018 46 C -0.055706 47 C -0.054578 48 C 0.045163 50 C 0.038875 53 C 0.045984 55 C -0.004328 56 C 0.046166 57 C 0.000990 59 C -0.006446 60 C -0.007344 61 C -0.006498 62 C -0.006253 65 C -0.006118 66 C -0.006163 73 C -0.053000 75 C 0.045393 76 C 0.045280 77 C 0.046397 78 C -0.053099 79 C -0.052218 80 C 0.046178 81 C -0.054372 82 C -0.054055 83 C -0.053819 84 C 0.044025 86 C 0.043271 89 C 0.044490 91 C -0.004980 92 C 0.044325 93 C -0.006237 95 C -0.005770 96 C -0.007236 97 C 0.001255 98 C -0.007057 101 C 0.000268 102 C -0.006807 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 74697.7505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3431 Y= -0.2396 Z= 0.0022 Tot= 0.4185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -334.5876 YY= -354.8158 ZZ= -348.1629 XY= 10.9705 XZ= -1.7246 YZ= 7.9810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2678 YY= -8.9604 ZZ= -2.3074 XY= 10.9705 XZ= -1.7246 YZ= 7.9810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 364.6630 YYY= 199.2112 ZZZ= 54.8582 XYY= -53.7877 XXY= -169.6540 XXZ= -4.5928 XZZ= -86.9079 YZZ= -67.1126 YYZ= -92.8379 XYZ= 15.3363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67131.0101 YYYY= -19295.6810 ZZZZ= -10764.6089 XXXY= 1096.1174 XXXZ= -195.1832 YYYX= 711.3483 YYYZ= 59.1890 ZZZX= 185.7490 ZZZY= 401.7491 XXYY= -14436.9091 XXZZ= -13167.1944 YYZZ= -5344.5290 XXYZ= 230.3921 YYXZ= -237.1596 ZZXY= 131.3501 N-N= 8.066517390072D+03 E-N=-2.199290474853D+04 KE= 2.497862167657D+03 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.002731935 -0.000010891 0.000139772 2 1 -0.009483127 0.000006347 -0.000075927 3 6 0.016330791 0.003489196 -0.000120367 4 6 0.016396741 -0.003426612 -0.000033009 5 6 -0.016085572 0.003374738 0.000024604 6 6 0.002821798 -0.007403838 0.000031880 7 6 0.002824490 0.007520180 -0.000008902 8 6 -0.016189730 -0.003508845 0.000057887 9 6 -0.003491647 -0.000026084 -0.000043688 10 6 -0.003525003 -0.007404765 -0.000023868 11 6 -0.003580029 0.007477855 -0.000071857 12 6 0.008458611 -0.006521186 -0.000028161 13 1 -0.009361255 -0.000883156 0.000021927 14 6 0.008370594 0.006370781 -0.000056477 15 1 -0.009426809 0.000896021 -0.000000325 16 1 0.009698556 0.000029752 0.000158631 17 6 -0.008305887 -0.006648272 0.000047207 18 1 0.009544041 -0.000873483 0.000196482 19 6 0.005777018 0.004474913 -0.000019989 20 6 -0.008168741 0.005658007 -0.000007914 21 6 0.005453041 -0.004227484 0.000000172 22 1 0.009557433 0.000930869 0.000124429 23 6 -0.006454397 0.004515896 -0.000057634 24 6 -0.006454921 -0.005212590 -0.000043039 25 6 0.001583385 0.007360132 -0.000107001 26 6 0.000696805 -0.006927435 -0.000003256 27 1 -0.009355422 -0.001064129 0.000022536 28 1 -0.009491473 0.001087816 0.000011444 29 6 -0.000301940 0.008007810 -0.000143305 30 6 -0.000818605 -0.007133552 0.000024132 31 1 0.009488903 -0.001145452 0.000206191 32 1 0.009510414 0.000482396 -0.000040743 33 1 -0.003058318 -0.009526160 0.000053195 34 1 -0.002933488 0.009419409 0.000000891 35 1 0.003523466 -0.009311230 -0.000029405 36 1 0.002955196 0.009544190 -0.000000939 37 6 0.003131205 -0.002177192 -0.000843218 38 1 -0.008901706 0.005623578 0.001580664 39 6 0.013622018 -0.008686198 0.000018992 40 6 0.012466480 -0.008269399 -0.007474334 41 6 -0.012821024 0.008415211 0.007189487 42 6 0.002194842 -0.002041426 -0.008458081 43 6 0.004140816 -0.002287698 0.006532346 44 6 -0.014199782 0.008951748 0.000322420 45 6 -0.002334864 0.001451610 0.000680043 46 6 -0.004060791 0.002230279 -0.006618590 47 6 -0.000771964 0.000828549 0.007961538 48 6 0.005470781 -0.003813163 -0.008401971 49 1 -0.008034896 0.005095450 0.001411456 50 6 0.007938514 -0.004855878 0.004761323 51 1 -0.008792333 0.005659882 0.004419064 52 1 0.007825464 -0.005082152 -0.002228954 53 6 -0.008359087 0.005050101 -0.004470308 54 1 0.007558301 -0.004931213 -0.003042954 55 6 0.005760046 -0.003457071 0.002992998 56 6 -0.005461883 0.003843110 0.008537860 57 6 0.004160815 -0.002857295 -0.005775068 58 1 0.007910179 -0.005106005 -0.001332349 59 6 -0.003762329 0.002630845 0.005650001 60 6 -0.005754813 0.003487082 -0.002972168 61 6 0.002160171 -0.001043495 0.006739199 62 6 -0.000844241 0.000191270 -0.007117746 63 1 -0.008043851 0.005122957 0.001175231 64 1 -0.007719170 0.005010468 0.003153892 65 6 0.000871894 -0.000224584 0.007075865 66 6 -0.002190864 0.001045946 -0.006675589 67 1 0.007512302 -0.004898257 -0.003215547 68 1 0.007940798 -0.005100193 -0.001143294 69 1 -0.004523835 0.002472002 -0.008585112 70 1 -0.000418647 0.000729212 0.009958707 71 1 0.000399326 -0.000709908 -0.009940921 72 1 0.004507503 -0.002444449 0.008563474 73 6 0.000957363 0.000159685 0.002900434 74 1 -0.002559102 -0.000369243 -0.009326698 75 6 0.004308113 0.004100982 0.015696298 76 6 0.004694408 -0.002881152 0.015841205 77 6 -0.004617646 0.002777512 -0.015997112 78 6 0.001400722 -0.007393320 0.003162142 79 6 0.000558080 0.007624243 0.002789659 80 6 -0.004204001 -0.004187156 -0.015783446 81 6 -0.000709763 -0.000021154 -0.002825747 82 6 -0.000330286 -0.007559576 -0.002707532 83 6 -0.001120119 0.007406939 -0.003103432 84 6 0.002727209 -0.006355538 0.008297652 85 1 -0.002489635 -0.001244421 -0.009197082 86 6 0.001990063 0.006943645 0.007971717 87 1 -0.002572985 0.000522453 -0.009230755 88 1 0.002620317 0.000361588 0.009243371 89 6 -0.001915785 -0.006988219 -0.008045815 90 1 0.002637416 -0.000520687 0.009161869 91 6 0.001325935 0.004621131 0.005558077 92 6 -0.002680143 0.006235587 -0.008436210 93 6 0.001967857 -0.004244877 0.005847190 94 1 0.002533984 0.001240817 0.009113751 95 6 -0.001789001 0.004190864 -0.005738865 96 6 -0.001298526 -0.004637647 -0.005556906 97 6 -0.000092450 0.007800597 0.000892102 98 6 0.000639336 -0.007015960 0.001011173 99 1 -0.002497528 -0.001411071 -0.009162624 100 1 -0.002584349 0.000720433 -0.009215358 101 6 -0.000764370 0.007361617 -0.001303431 102 6 0.000157644 -0.007111182 -0.000602215 103 1 0.002621180 -0.000685487 0.009148600 104 1 0.002507429 0.001415019 0.009115033 105 1 0.000121556 -0.009633453 -0.002969779 106 1 -0.001301431 0.009359945 -0.003125491 107 1 0.001632786 -0.009432302 0.003306440 108 1 0.000313488 0.009604518 0.002637860 ------------------------------------------------------------------- Cartesian Forces: Max 0.016396741 RMS 0.005796342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00048 0.00048 0.00048 Eigenvalues --- 0.00100 0.00100 0.00100 0.00298 0.00298 Eigenvalues --- 0.00299 0.00325 0.00325 0.00326 0.00404 Eigenvalues --- 0.00404 0.00404 0.00912 0.00912 0.00912 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01436 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02463 0.02513 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02834 0.02887 0.02905 0.03755 0.03762 Eigenvalues --- 0.03764 0.03775 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04593 0.04597 0.04598 Eigenvalues --- 0.05204 0.05206 0.05207 0.05478 0.05481 Eigenvalues --- 0.05482 0.05880 0.05921 0.05940 0.06040 Eigenvalues --- 0.06042 0.06043 0.06807 0.06810 0.06811 Eigenvalues --- 0.06815 0.06816 0.06817 0.06948 0.06959 Eigenvalues --- 0.06963 0.07099 0.07102 0.07118 0.07555 Eigenvalues --- 0.07583 0.07655 0.07669 0.07669 0.07670 Eigenvalues --- 0.08552 0.08555 0.08556 0.09449 0.09460 Eigenvalues --- 0.09475 0.09795 0.09874 0.10059 0.10188 Eigenvalues --- 0.10281 0.10297 0.10454 0.10455 0.10456 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11245 0.11293 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11448 0.11448 0.12161 0.12163 Eigenvalues --- 0.12163 0.13682 0.13682 0.13683 0.14300 Eigenvalues --- 0.14323 0.14328 0.14686 0.14746 0.14938 Eigenvalues --- 0.14944 0.14946 0.14957 0.17040 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22200 Eigenvalues --- 0.22299 0.22328 0.22968 0.22968 0.22971 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28423 0.28429 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33156 0.33171 0.33815 0.33837 Eigenvalues --- 0.33843 0.33963 0.34028 0.34303 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36009 0.37251 0.37670 Eigenvalues --- 0.37694 0.37695 0.37697 0.39107 0.40054 Eigenvalues --- 0.40738 0.40866 0.43045 0.43047 0.43048 Eigenvalues --- 0.45314 0.45354 0.45553 0.47354 0.47357 Eigenvalues --- 0.47361 0.47409 0.47410 0.47413 0.50453 Eigenvalues --- 0.50471 0.50474 0.54782 0.54897 0.54932 Eigenvalues --- 0.58212 0.58300 0.58554 0.63049 0.63052 Eigenvalues --- 0.63069 0.67305 0.67322 0.67392 0.71239 Eigenvalues --- 0.71296 0.71310 0.71854 0.71880 0.71897 Eigenvalues --- 0.73672 0.73700 0.73720 0.76240 0.76249 Eigenvalues --- 0.76273 0.81798 0.81807 0.81810 0.92764 Eigenvalues --- 0.92803 0.92809 1.02655 1.02658 1.02662 Eigenvalues --- 1.03495 1.03503 1.03529 1.05837 1.05884 Eigenvalues --- 1.06017 1.12897 1.12916 1.12924 1.18454 Eigenvalues --- 1.18476 1.18477 1.21487 1.21597 1.21621 Eigenvalues --- 1.21628 1.21639 1.21655 1.27449 1.27552 Eigenvalues --- 1.28033 1.29549 1.29558 1.29571 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36288 1.36294 Eigenvalues --- 1.39465 1.39477 1.39482 1.42386 1.42395 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49843 1.49853 1.50131 1.50137 1.50140 Eigenvalues --- 1.57551 1.57553 1.57553 1.62554 1.62563 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67159 Eigenvalues --- 1.67167 1.67179 1.72666 1.72674 1.72686 Eigenvalues --- 1.78183 1.78195 1.78208 RFO step: Lambda=-1.64478302D-02 EMin=-4.99634615D-17 Linear search not attempted -- first point. TrRot= -0.000051 -0.000078 -0.000095 1.008550 -0.000009 -1.008539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.71088 0.00273 0.00000 -0.00402 -0.00406 12.70682 Y1 -0.32639 -0.00001 0.00000 -0.00156 -0.00149 -0.32788 Z1 -1.97378 0.00014 0.00000 -0.00021 -0.00025 -1.97403 X2 14.79149 -0.00948 0.00000 -0.03076 -0.03080 14.76069 Y2 -0.32639 0.00001 0.00000 -0.00168 -0.00158 -0.32797 Z2 -1.97378 -0.00008 0.00000 -0.00195 -0.00198 -1.97576 X3 11.41209 0.01633 0.00000 0.00886 0.00880 11.42089 Y3 1.97920 0.00349 0.00000 -0.00100 -0.00094 1.97827 Z3 -1.97378 -0.00012 0.00000 -0.00066 -0.00069 -1.97447 X4 11.41260 0.01640 0.00000 0.00754 0.00753 11.42013 Y4 -2.63301 -0.00343 0.00000 -0.00161 -0.00155 -2.63456 Z4 -1.97019 -0.00003 0.00000 0.00014 0.00008 -1.97011 X5 8.70111 -0.01609 0.00000 -0.01274 -0.01280 8.68831 Y5 1.97883 0.00337 0.00000 -0.00106 -0.00103 1.97780 Z5 -1.97021 0.00002 0.00000 0.00083 0.00079 -1.96942 X6 12.71230 0.00282 0.00000 -0.00471 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Z102 -1.68983 -0.00060 0.00000 0.00282 0.00258 -1.68725 X103 -2.96672 0.00262 0.00000 0.00886 0.00900 -2.95772 Y103 -14.91614 -0.00069 0.00000 -0.00167 -0.00174 -14.91788 Z103 -5.00352 0.00915 0.00000 0.02817 0.02794 -4.97558 X104 -3.95412 0.00251 0.00000 0.00858 0.00852 -3.94560 Y104 3.62510 0.00142 0.00000 0.00602 0.00594 3.63104 Z104 -5.47098 0.00912 0.00000 0.02810 0.02801 -5.44297 X105 -2.29131 0.00012 0.00000 0.01943 0.01929 -2.27202 Y105 7.96142 -0.00963 0.00000 -0.04218 -0.04229 7.91912 Z105 1.24450 -0.00297 0.00000 -0.00394 -0.00398 1.24052 X106 -0.84911 -0.00130 0.00000 -0.00243 -0.00229 -0.85140 Y106 -18.70683 0.00936 0.00000 0.04733 0.04723 -18.65961 Z106 1.91059 -0.00313 0.00000 0.00004 -0.00020 1.91038 X107 -3.53830 0.00163 0.00000 0.01247 0.01235 -3.52596 Y107 7.78187 -0.00943 0.00000 -0.04341 -0.04350 7.73837 Z107 -3.25827 0.00331 0.00000 -0.00091 -0.00096 -3.25923 X108 -2.10657 0.00031 0.00000 -0.00285 -0.00268 -2.10925 Y108 -18.88745 0.00960 0.00000 0.04725 0.04717 -18.84028 Z108 -2.58972 0.00264 0.00000 -0.00168 -0.00194 -2.59166 Item Value Threshold Converged? Maximum Force 0.016397 0.000450 NO RMS Force 0.005796 0.000300 NO Maximum Displacement 0.048282 0.001800 NO RMS Displacement 0.013864 0.001200 NO Predicted change in Energy=-8.736109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.400075 5.086164 -0.984216 2 1 0 2.518793 6.156723 -1.129384 3 6 0 1.116346 4.560205 -0.817639 4 6 0 3.535498 4.271211 -0.968295 5 6 0 0.958823 3.136016 -0.623082 6 6 0 -0.036749 5.377053 -0.833704 7 6 0 4.836795 4.794849 -1.136646 8 6 0 3.377866 2.847051 -0.773309 9 6 0 2.093750 2.320450 -0.605802 10 6 0 -0.342790 2.611411 -0.456166 11 6 0 4.530390 2.029388 -0.757551 12 6 0 5.954630 3.982790 -1.119542 13 1 0 4.951282 5.865985 -1.282866 14 6 0 -1.302934 4.849734 -0.670655 15 1 0 0.086062 6.447209 -0.979680 16 1 0 1.975090 1.250205 -0.457889 17 6 0 5.796864 2.556983 -0.923995 18 1 0 4.407381 0.959491 -0.609017 19 6 0 7.278830 4.505280 -1.289441 20 6 0 -1.459810 3.424156 -0.476454 21 6 0 -2.479112 5.670276 -0.687461 22 1 0 -0.457050 1.540327 -0.308681 23 6 0 6.971873 1.735108 -0.909173 24 6 0 -2.784824 2.902061 -0.311372 25 6 0 -3.713157 5.129672 -0.527477 26 6 0 8.360667 3.686296 -1.268376 27 1 0 7.389793 5.576312 -1.435473 28 1 0 -2.352458 6.739478 -0.832849 29 6 0 -3.868876 3.720948 -0.336699 30 6 0 8.204775 2.277739 -1.075083 31 1 0 6.845865 0.666156 -0.759940 32 1 0 -2.892162 1.829918 -0.166061 33 1 0 -4.599832 5.755955 -0.541394 34 1 0 9.360964 4.088726 -1.397795 35 1 0 -4.871335 3.320908 -0.212975 36 1 0 9.090557 1.650068 -1.062965 37 6 0 -5.699198 0.211152 -0.290862 38 1 0 -5.055223 0.987147 -0.695372 39 6 0 -5.871974 0.118344 1.094001 40 6 0 -6.334258 -0.668050 -1.172144 41 6 0 -6.732313 -0.914031 1.627745 42 6 0 -5.231550 1.002876 1.992228 43 6 0 -6.163177 -0.580120 -2.571994 44 6 0 -7.193470 -1.700778 -0.638026 45 6 0 -7.367681 -1.792930 0.745834 46 6 0 -6.902610 -1.000595 3.028013 47 6 0 -7.831097 -2.585994 -1.535943 48 6 0 -6.793432 -1.453816 -3.437138 49 1 0 -5.516822 0.198680 -2.968562 50 6 0 -5.408648 0.904646 3.358770 51 1 0 -4.585540 1.778595 1.590661 52 1 0 -8.015039 -2.568351 1.146691 53 6 0 -7.653393 -2.488344 -2.902774 54 1 0 -8.476985 -3.360767 -1.130952 55 6 0 -6.625227 -1.373030 -4.858653 56 6 0 -6.270120 -0.128229 3.893255 57 6 0 -4.763102 1.798707 4.275018 58 1 0 -7.551066 -1.777168 3.425354 59 6 0 -8.295699 -3.382499 -3.821084 60 6 0 -6.436478 -0.208162 5.314939 61 6 0 -4.952443 1.682198 5.613656 62 6 0 -7.255026 -2.243656 -5.687372 63 1 0 -5.978339 -0.593775 -5.251881 64 1 0 -4.118660 2.571103 3.864571 65 6 0 -5.803460 0.661502 6.142406 66 6 0 -8.104733 -3.265756 -5.159502 67 1 0 -8.940120 -4.156107 -3.412867 68 1 0 -7.084841 -0.985573 5.709342 69 1 0 -4.460866 2.362091 6.302812 70 1 0 -7.123534 -2.177187 -6.763069 71 1 0 -5.933896 0.595600 7.218272 72 1 0 -8.594372 -3.946214 -5.849496 73 6 0 4.377059 -2.364174 1.858784 74 1 0 4.448342 -1.942787 2.857922 75 6 0 3.114899 -2.552675 1.288176 76 6 0 5.549661 -2.705163 1.178709 77 6 0 3.019949 -3.115322 -0.040572 78 6 0 1.924626 -2.211778 1.969498 79 6 0 6.829260 -2.518359 1.748803 80 6 0 5.454721 -3.268127 -0.149908 81 6 0 4.192701 -3.456500 -0.720447 82 6 0 1.740268 -3.303135 -0.609884 83 6 0 6.645000 -3.611200 -0.830088 84 6 0 7.984211 -2.858680 1.070754 85 1 0 6.896112 -2.096057 2.748097 86 6 0 0.679995 -2.401900 1.399478 87 1 0 2.000327 -1.790981 2.968809 88 1 0 4.121301 -3.880629 -1.718456 89 6 0 7.889170 -3.422457 -0.259261 90 1 0 6.569291 -4.035364 -1.828007 91 6 0 9.286343 -2.673323 1.641578 92 6 0 0.585007 -2.964753 0.068934 93 6 0 -0.533104 -2.060077 2.083756 94 1 0 1.673199 -3.726931 -1.608579 95 6 0 9.101888 -3.768154 -0.941569 96 6 0 -0.717588 -3.152467 -0.500475 97 6 0 -1.743747 -2.256077 1.501861 98 6 0 10.405634 -3.016100 0.955206 99 1 0 9.349424 -2.250375 2.640285 100 1 0 -0.453995 -1.640137 3.082613 101 6 0 -1.837290 -2.812202 0.187122 102 6 0 10.311770 -3.573105 -0.358752 103 1 0 9.022599 -4.191518 -1.939020 104 1 0 -0.780921 -3.575686 -1.499086 105 1 0 -2.658959 -1.993717 2.024027 106 1 0 11.388792 -2.873478 1.393363 107 1 0 -2.821086 -2.955610 -0.249264 108 1 0 11.226305 -3.837564 -0.880853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0426475 0.0160583 0.0146077 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8074.2039412951 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20422893 A.U. after 12 cycles Convg = 0.7652D-08 -V/T = 2.0145 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.001978746 -0.000045609 0.000055479 2 1 0.000106279 -0.000028969 -0.000053035 3 6 0.004217921 0.001353237 -0.000059548 4 6 0.004217009 -0.001315703 -0.000027315 5 6 -0.004232480 0.001289933 0.000054027 6 6 -0.001724019 -0.003102598 0.000007230 7 6 -0.001826457 0.003047765 -0.000003931 8 6 -0.004280958 -0.001344804 0.000069614 9 6 0.001833763 -0.000051205 -0.000004063 10 6 0.001612116 -0.003065703 -0.000012167 11 6 0.001653760 0.003040412 -0.000013366 12 6 0.001409370 -0.002412180 -0.000017069 13 1 0.000028081 -0.000448901 -0.000007142 14 6 0.001506979 0.002465475 -0.000043920 15 1 0.000082700 0.000369364 -0.000014258 16 1 -0.000182355 0.000014313 0.000119433 17 6 -0.001501088 -0.002435062 0.000068799 18 1 -0.000138492 -0.000422204 0.000146734 19 6 -0.000257097 0.003411452 -0.000015001 20 6 -0.001334160 0.002343406 -0.000000243 21 6 -0.000240131 -0.003507136 0.000001072 22 1 -0.000082359 0.000450715 0.000083201 23 6 0.000106259 0.003415044 -0.000011685 24 6 0.000252949 -0.003038742 -0.000003631 25 6 -0.002470608 0.001316182 -0.000057758 26 6 -0.002709399 -0.001414761 -0.000015091 27 1 -0.000146593 -0.000481127 -0.000007665 28 1 -0.000025343 0.000393165 -0.000004519 29 6 0.002332360 0.001229619 -0.000045393 30 6 0.002613476 -0.001390590 0.000030947 31 1 0.000024503 -0.000507367 0.000149716 32 1 0.000153268 0.000364626 -0.000035576 33 1 0.000583966 -0.000669943 -0.000016851 34 1 0.000496128 0.000657780 -0.000007602 35 1 -0.000396606 -0.000639103 -0.000070254 36 1 -0.000605209 0.000634082 0.000030145 37 6 -0.001599371 0.000922445 0.000854311 38 1 0.000014463 -0.000106740 -0.000312463 39 6 0.003856604 -0.002539774 0.000285544 40 6 0.003062215 -0.002091201 -0.002308745 41 6 -0.003246249 0.002115573 0.002287919 42 6 -0.002233597 0.001106375 -0.003009537 43 6 -0.000776644 0.000631769 0.003376078 44 6 -0.003883202 0.002407531 -0.000293559 45 6 0.001582644 -0.001065669 -0.000447463 46 6 0.000773701 -0.000681671 -0.003399762 47 6 0.002057472 -0.001203807 0.002576122 48 6 0.000701917 -0.000566801 -0.002720628 49 1 -0.000039001 -0.000023631 -0.000411237 50 6 0.001447751 -0.000866808 0.002150306 51 1 0.000182134 -0.000167088 0.000727912 52 1 -0.000166071 0.000083814 0.000040751 53 6 -0.001769179 0.001019619 -0.001970891 54 1 -0.000210015 0.000096752 -0.000421876 55 6 0.000545281 -0.000168605 0.003369500 56 6 -0.000764963 0.000589207 0.002772142 57 6 -0.000886389 0.000385580 -0.003226515 58 1 -0.000041346 0.000018589 0.000443231 59 6 0.000905648 -0.000422095 0.003255081 60 6 -0.000594377 0.000206846 -0.003315418 61 6 -0.001851653 0.001273307 0.002006630 62 6 -0.002441938 0.001502119 -0.000779269 63 1 -0.000167530 0.000087873 -0.000440273 64 1 -0.000007690 0.000006993 0.000449044 65 6 0.002414254 -0.001499411 0.000739388 66 6 0.001825167 -0.001257791 -0.001968309 67 1 -0.000053943 0.000002688 -0.000502848 68 1 0.000132397 -0.000070831 0.000508521 69 1 0.000294570 -0.000207451 -0.000733999 70 1 0.000588153 -0.000350222 0.000500908 71 1 -0.000603516 0.000367864 -0.000473244 72 1 -0.000317827 0.000235963 0.000750462 73 6 -0.000411770 -0.000030104 -0.001906684 74 1 0.000099793 0.000017602 0.000140080 75 6 0.001168715 0.001503325 0.004117565 76 6 0.001317051 -0.001164650 0.004166878 77 6 -0.001200432 0.001165350 -0.004242412 78 6 -0.000207620 -0.003076702 -0.001664043 79 6 -0.000545038 0.003023799 -0.001809518 80 6 -0.001041666 -0.001494305 -0.004165228 81 6 0.000593963 0.000130908 0.001870662 82 6 0.000695257 -0.002931971 0.001789743 83 6 0.000389444 0.003171645 0.001621046 84 6 0.000590663 -0.002365628 0.001499155 85 1 0.000097117 -0.000418206 0.000094282 86 6 0.000300430 0.002508406 0.001414782 87 1 0.000055759 0.000455184 0.000072900 88 1 -0.000008385 -0.000001956 -0.000168573 89 6 -0.000248682 -0.002463460 -0.001417878 90 1 0.000033582 -0.000436907 -0.000096940 91 6 -0.000224024 0.003403010 -0.000316564 92 6 -0.000534055 0.002376002 -0.001556925 93 6 0.000257308 -0.003359597 -0.000217028 94 1 -0.000029095 0.000441557 -0.000115761 95 6 -0.000088413 0.003421423 0.000124333 96 6 0.000307864 -0.003306066 0.000339847 97 6 -0.000663440 0.001296458 -0.002477849 98 6 -0.000606645 -0.001503342 -0.002477254 99 1 0.000022728 -0.000470666 -0.000058719 100 1 0.000031782 0.000516013 -0.000096845 101 6 0.000694985 0.001430031 0.002356956 102 6 0.000793703 -0.001292112 0.002554751 103 1 0.000063896 -0.000480346 0.000084331 104 1 0.000003794 0.000511644 0.000052448 105 1 0.000475338 -0.000529885 0.000416853 106 1 0.000110045 0.000670141 0.000516477 107 1 0.000060102 -0.000581950 -0.000526393 108 1 -0.000182705 0.000619183 -0.000545604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280958 RMS 0.001540026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -9.16D-03 DEPred=-8.74D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D-01 7.4865D-01 Trust test= 1.05D+00 RLast= 2.50D-01 DXMaxT set to 5.05D-01 Eigenvalues --- -0.00004 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00001 0.00048 0.00048 0.00048 Eigenvalues --- 0.00099 0.00100 0.00100 0.00298 0.00298 Eigenvalues --- 0.00299 0.00324 0.00325 0.00326 0.00404 Eigenvalues --- 0.00404 0.00404 0.00911 0.00912 0.00912 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01466 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02462 0.02513 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02834 0.02887 0.02905 0.03755 0.03762 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04593 0.04597 0.04598 Eigenvalues --- 0.05188 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05880 0.05921 0.05940 0.06040 Eigenvalues --- 0.06042 0.06043 0.06701 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06959 Eigenvalues --- 0.06963 0.07099 0.07102 0.07118 0.07554 Eigenvalues --- 0.07583 0.07632 0.07655 0.07669 0.07670 Eigenvalues --- 0.08553 0.08555 0.08556 0.09448 0.09460 Eigenvalues --- 0.09475 0.09795 0.09874 0.10059 0.10187 Eigenvalues --- 0.10280 0.10297 0.10450 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11245 0.11293 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12162 0.12163 Eigenvalues --- 0.12250 0.13682 0.13682 0.13683 0.14300 Eigenvalues --- 0.14323 0.14328 0.14686 0.14746 0.14938 Eigenvalues --- 0.14944 0.14946 0.14957 0.17040 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22199 Eigenvalues --- 0.22299 0.22328 0.22968 0.22970 0.23089 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28423 0.28429 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31903 0.31909 0.31910 Eigenvalues --- 0.33109 0.33156 0.33171 0.33815 0.33837 Eigenvalues --- 0.33843 0.33963 0.34027 0.34303 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36009 0.37250 0.37670 Eigenvalues --- 0.37694 0.37695 0.37697 0.39107 0.40055 Eigenvalues --- 0.40739 0.40867 0.43045 0.43047 0.43048 Eigenvalues --- 0.45314 0.45354 0.45553 0.47355 0.47358 Eigenvalues --- 0.47379 0.47409 0.47410 0.47413 0.50453 Eigenvalues --- 0.50471 0.50474 0.54782 0.54897 0.54932 Eigenvalues --- 0.58212 0.58300 0.58554 0.63049 0.63052 Eigenvalues --- 0.63069 0.67305 0.67322 0.67392 0.71256 Eigenvalues --- 0.71303 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73741 0.76240 0.76249 Eigenvalues --- 0.76273 0.81798 0.81807 0.81810 0.92764 Eigenvalues --- 0.92803 0.92809 1.02656 1.02660 1.02756 Eigenvalues --- 1.03495 1.03503 1.03529 1.05837 1.05884 Eigenvalues --- 1.06017 1.12897 1.12916 1.12924 1.18459 Eigenvalues --- 1.18476 1.18512 1.21489 1.21598 1.21621 Eigenvalues --- 1.21628 1.21639 1.21656 1.27449 1.27552 Eigenvalues --- 1.28032 1.29549 1.29558 1.29571 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36288 1.36294 Eigenvalues --- 1.39054 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49843 1.49853 1.50131 1.50137 1.50140 Eigenvalues --- 1.56534 1.57552 1.57553 1.62554 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67117 Eigenvalues --- 1.67162 1.67175 1.72666 1.72673 1.72686 Eigenvalues --- 1.78183 1.78196 1.78209 RFO step: Lambda=-1.20101091D-03 EMin=-4.22489312D-05 Quartic linear search produced a step of 0.11487. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.761 TrRot= -0.000234 -0.000668 -0.000365 0.345937 -0.000167 -0.345801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.70682 -0.00198 -0.00047 -0.02463 -0.02497 12.68186 Y1 -0.32788 -0.00005 -0.00017 -0.02227 -0.02127 -0.34915 Z1 -1.97403 0.00006 -0.00003 -0.00697 -0.00540 -1.97942 X2 14.76069 0.00011 -0.00354 -0.02168 -0.02509 14.73560 Y2 -0.32797 -0.00003 -0.00018 -0.02985 -0.02858 -0.35655 Z2 -1.97576 -0.00005 -0.00023 -0.02292 -0.02122 -1.99698 X3 11.42089 0.00422 0.00101 -0.01405 -0.01323 11.40766 Y3 1.97827 0.00135 -0.00011 -0.01948 -0.01859 1.95968 Z3 -1.97447 -0.00006 -0.00008 -0.00134 0.00012 -1.97435 X4 11.42013 0.00422 0.00086 -0.03091 -0.02961 11.39052 Y4 -2.63456 -0.00132 -0.00018 -0.01552 -0.01471 -2.64927 Z4 -1.97011 -0.00003 0.00001 0.00504 0.00632 -1.96379 X5 8.68831 -0.00423 -0.00147 -0.01760 -0.01927 8.66904 Y5 1.97780 0.00129 -0.00012 -0.00918 -0.00868 1.96912 Z5 -1.96942 0.00005 0.00009 0.01706 0.01826 -1.95116 X6 12.70750 -0.00172 -0.00055 -0.00667 -0.00772 12.69978 Y6 4.31845 -0.00310 -0.00115 -0.02999 -0.02997 4.28848 Z6 -1.98080 0.00001 -0.00010 -0.01367 -0.01191 -1.99270 X7 12.70582 -0.00183 -0.00085 -0.04075 -0.04084 12.66497 Y7 -4.97434 0.00305 0.00082 -0.01446 -0.01247 -4.98681 Z7 -1.97096 0.00000 -0.00006 -0.00511 -0.00382 -1.97478 X8 8.68747 -0.00428 -0.00164 -0.03439 -0.03560 8.65187 Y8 -2.63477 -0.00134 -0.00019 -0.00659 -0.00615 -2.64093 Z8 -1.96427 0.00007 0.00019 0.02758 0.02861 -1.93566 X9 7.40003 0.00183 -0.00024 -0.02428 -0.02440 7.37563 Y9 -0.32794 -0.00005 -0.00011 -0.00321 -0.00288 -0.33081 Z9 -1.96318 0.00000 0.00030 0.03364 0.03471 -1.92847 X10 7.40112 0.00161 0.00025 -0.00511 -0.00538 7.39574 Y10 4.31778 -0.00307 -0.00108 -0.00792 -0.00856 4.30922 Z10 -1.97152 -0.00001 0.00013 0.01645 0.01762 -1.95390 X11 7.39931 0.00165 -0.00008 -0.03877 -0.03811 7.36120 Y11 -4.97411 0.00304 0.00082 0.00154 0.00280 -4.97131 Z11 -1.95879 -0.00001 0.00034 0.04181 0.04266 -1.91613 X12 11.42058 0.00141 0.00018 -0.04630 -0.04506 11.37552 Y12 -7.24730 -0.00241 -0.00001 -0.01120 -0.01021 -7.25751 Z12 -1.96672 -0.00002 -0.00005 0.00544 0.00640 -1.96032 X13 14.76015 0.00003 -0.00386 -0.03797 -0.04107 14.71907 Y13 -4.96650 -0.00045 -0.00027 -0.02533 -0.02415 -4.99066 Z13 -1.97514 -0.00001 -0.00009 -0.02237 -0.02080 -1.99594 X14 11.42354 0.00151 0.00064 0.00384 0.00366 11.42720 Y14 6.59102 0.00247 -0.00030 -0.02391 -0.02320 6.56782 Z14 -1.98558 -0.00004 -0.00015 -0.01333 -0.01168 -1.99727 X15 14.76166 0.00008 -0.00360 -0.00393 -0.00803 14.75364 Y15 4.31051 0.00037 -0.00008 -0.03440 -0.03302 4.27749 Z15 -1.98353 -0.00001 -0.00010 -0.02435 -0.02226 -2.00579 X16 5.34607 -0.00018 0.00294 -0.02732 -0.02427 5.32180 Y16 -0.32756 0.00001 0.00001 0.00446 0.00463 -0.32292 Z16 -1.95623 0.00012 0.00071 0.05087 0.05203 -1.90420 X17 8.68469 -0.00150 -0.00110 -0.04619 -0.04623 8.63846 Y17 -7.24756 -0.00244 -0.00005 -0.00339 -0.00282 -7.25038 Z17 -1.96024 0.00007 0.00016 0.03031 0.03105 -1.92919 X18 5.34494 -0.00014 0.00304 -0.04156 -0.03779 5.30715 Y18 -4.96543 -0.00042 -0.00021 0.00288 0.00283 -4.96260 Z18 -1.95124 0.00015 0.00084 0.06204 0.06307 -1.88817 X19 12.70924 -0.00026 -0.00067 -0.05337 -0.05266 12.65659 Y19 -9.63040 0.00341 0.00132 -0.00937 -0.00688 -9.63728 Z19 -1.96738 -0.00002 -0.00009 -0.00769 -0.00671 -1.97409 X20 8.68860 -0.00133 -0.00052 0.00385 0.00251 8.69111 Y20 6.58899 0.00234 -0.00042 -0.01231 -0.01210 6.57688 Z20 -1.98143 0.00000 -0.00011 -0.00082 0.00043 -1.98100 X21 12.71245 -0.00024 -0.00018 0.01319 0.01188 12.72433 Y21 8.97517 -0.00351 -0.00154 -0.03500 -0.03536 8.93982 Z21 -1.99580 0.00000 -0.00015 -0.02547 -0.02349 -2.01929 X22 5.34661 -0.00008 0.00335 -0.00800 -0.00516 5.34145 Y22 4.30968 0.00045 0.00022 0.00598 0.00637 4.31605 Z22 -1.96493 0.00008 0.00049 0.02938 0.03059 -1.93435 X23 7.39356 0.00011 -0.00029 -0.05099 -0.04990 7.34366 Y23 -9.63005 0.00342 0.00124 0.00452 0.00620 -9.62385 Z23 -1.95421 -0.00001 0.00032 0.04196 0.04253 -1.91169 X24 7.40171 0.00025 0.00057 0.01511 0.01454 7.41625 Y24 8.97313 -0.00304 -0.00158 -0.01129 -0.01241 8.96072 Z24 -1.98980 0.00000 -0.00029 -0.00726 -0.00625 -1.99605 X25 11.41116 -0.00247 0.00019 0.02194 0.02069 11.43185 Y25 11.18422 0.00132 -0.00175 -0.02707 -0.02782 11.15640 Z25 -2.00475 -0.00006 -0.00028 -0.02976 -0.02798 -2.03273 X26 11.40269 -0.00271 -0.00077 -0.05930 -0.05838 11.34432 Y26 -11.83703 -0.00141 0.00174 -0.00848 -0.00576 -11.84278 Z26 -1.96264 -0.00002 -0.00006 0.00205 0.00273 -1.95992 X27 14.76261 -0.00015 -0.00367 -0.05109 -0.05337 14.70924 Y27 -9.61597 -0.00048 -0.00028 -0.01919 -0.01803 -9.63400 Z27 -1.97175 -0.00001 -0.00011 -0.02584 -0.02456 -1.99631 X28 14.76548 -0.00003 -0.00325 0.01549 0.01112 14.77660 Y28 8.95989 0.00039 -0.00003 -0.03969 -0.03826 8.92163 Z28 -1.99710 0.00000 -0.00002 -0.03132 -0.02888 -2.02599 X29 8.70869 0.00233 0.00090 0.02487 0.02433 8.73302 Y29 11.18338 0.00123 -0.00172 -0.01502 -0.01610 11.16728 Z29 -2.00286 -0.00005 -0.00043 -0.02217 -0.02097 -2.02383 X30 8.69987 0.00261 -0.00008 -0.05587 -0.05427 8.64560 Y30 -11.83721 -0.00139 0.00169 -0.00131 0.00099 -11.83622 Z30 -1.95604 0.00003 0.00011 0.02740 0.02784 -1.92820 X31 5.34016 0.00002 0.00280 -0.05319 -0.04902 5.29114 Y31 -9.61547 -0.00051 -0.00047 0.00432 0.00400 -9.61147 Z31 -1.94557 0.00015 0.00085 0.06341 0.06419 -1.88138 X32 5.34721 0.00015 0.00364 0.01285 0.01535 5.36256 Y32 8.95158 0.00036 -0.00056 0.00174 0.00135 8.95293 Z32 -1.98651 -0.00004 -0.00028 -0.00087 -0.00017 -1.98668 X33 12.39748 0.00058 0.00064 0.03875 0.03771 12.43519 Y33 12.98312 -0.00067 -0.00555 -0.03424 -0.03865 12.94447 Z33 -2.01297 -0.00002 -0.00017 -0.03908 -0.03693 -2.04990 X34 12.39083 0.00050 -0.00022 -0.05480 -0.05309 12.33774 Y34 -13.63562 0.00066 0.00551 -0.00784 -0.00121 -13.63683 Z34 -1.96334 -0.00001 -0.00010 -0.00858 -0.00788 -1.97121 X35 7.72599 -0.00040 0.00103 0.02478 0.02413 7.75012 Y35 12.98588 -0.00064 -0.00519 -0.01336 -0.01805 12.96783 Z35 -2.01256 -0.00007 -0.00053 -0.02843 -0.02738 -2.03994 X36 7.71123 -0.00061 -0.00048 -0.06917 -0.06773 7.64350 Y36 -13.63496 0.00063 0.00545 0.00398 0.00991 -13.62505 Z36 -1.95164 0.00003 0.00018 0.03528 0.03552 -1.91612 X37 1.78551 -0.00160 -0.00070 -0.03710 -0.03945 1.74606 Y37 13.83152 0.00092 -0.00020 -0.02437 -0.02482 13.80670 Z37 -3.01206 0.00085 -0.00003 0.01124 0.01190 -3.00016 X38 3.46451 0.00001 -0.00379 -0.03866 -0.04387 3.42063 Y38 12.75118 -0.00011 0.00171 -0.03208 -0.03037 12.72081 Z38 -3.49109 -0.00031 -0.00037 0.00873 0.00925 -3.48184 X39 1.22971 0.00386 0.00061 -0.03554 -0.03704 1.19267 Y39 14.29835 -0.00254 -0.00104 -0.02253 -0.02404 14.27430 Z39 -0.47055 0.00029 -0.00001 0.00858 0.00919 -0.46135 X40 0.23873 0.00306 0.00055 -0.02886 -0.02976 0.20896 Y40 14.71979 -0.00209 -0.00072 -0.01718 -0.01826 14.70153 Z40 -4.95951 -0.00231 -0.00041 0.01076 0.01085 -4.94866 X41 -1.00365 -0.00325 -0.00134 -0.03374 -0.03748 -1.04113 Y41 15.74184 0.00212 0.00047 -0.01158 -0.01193 15.72991 Z41 0.15799 0.00229 0.00050 0.00702 0.00788 0.16587 X42 2.78327 -0.00223 -0.00110 -0.04240 -0.04580 2.73747 Y42 13.40323 0.00111 -0.00011 -0.02176 -0.02226 13.38097 Z42 1.51062 -0.00301 -0.00026 0.00687 0.00743 1.51805 X43 0.78885 -0.00078 -0.00042 -0.02503 -0.02645 0.76240 Y43 14.25328 0.00063 0.00018 -0.01328 -0.01324 14.24004 Z43 -7.53043 0.00338 0.00096 0.01628 0.01780 -7.51264 X44 -1.99515 -0.00388 -0.00136 -0.02822 -0.03133 -2.02648 Y44 16.16114 0.00241 0.00060 -0.00857 -0.00867 16.15247 Z44 -4.33019 -0.00029 0.00020 0.00882 0.00925 -4.32094 X45 -2.54977 0.00158 -0.00011 -0.02793 -0.03026 -2.58003 Y45 16.63068 -0.00107 -0.00023 -0.00875 -0.00989 16.62079 Z45 -1.79061 -0.00045 0.00001 0.00653 0.00671 -1.78390 X46 -1.55117 0.00077 -0.00016 -0.03116 -0.03419 -1.58536 Y46 16.20724 -0.00068 -0.00022 -0.00525 -0.00650 16.20074 Z46 2.73013 -0.00340 -0.00082 0.00126 0.00075 2.73088 X47 -3.54948 0.00206 0.00037 -0.01871 -0.01991 -3.56940 Y47 17.05091 -0.00120 -0.00034 -0.00405 -0.00518 17.04573 Z47 -6.31053 0.00258 0.00070 0.01010 0.01085 -6.29969 X48 -0.75073 0.00070 0.00039 -0.01700 -0.01742 -0.76815 Y48 15.13570 -0.00057 -0.00024 -0.00588 -0.00636 15.12933 Z48 -9.44572 -0.00272 -0.00018 0.01277 0.01296 -9.43276 X49 2.47157 -0.00004 -0.00318 -0.02536 -0.02931 2.44226 Y49 13.17005 -0.00002 0.00185 -0.01797 -0.01601 13.15405 Z49 -7.99361 -0.00041 0.00078 0.01338 0.01492 -7.97869 X50 2.22108 0.00145 -0.00006 -0.03800 -0.04081 2.18027 Y50 13.87476 -0.00087 -0.00036 -0.01087 -0.01182 13.86294 Z50 4.01598 0.00215 0.00022 0.00654 0.00752 4.02350 X51 4.46144 0.00018 -0.00359 -0.04156 -0.04722 4.41421 Y51 12.31936 -0.00017 0.00149 -0.03128 -0.02992 12.28945 Z51 1.03732 0.00073 0.00294 0.01687 0.02083 1.05815 X52 -4.22748 -0.00017 0.00249 -0.02705 -0.02700 -4.25448 Y52 17.71705 0.00008 -0.00179 -0.00127 -0.00423 17.71282 Z52 -1.31877 0.00004 -0.00074 0.00583 0.00505 -1.31371 X53 -2.98818 -0.00177 -0.00062 -0.01533 -0.01706 -3.00524 Y53 16.57807 0.00102 0.00035 -0.00182 -0.00205 16.57602 Z53 -8.81648 -0.00197 0.00010 0.00992 0.01012 -8.80635 X54 -5.22672 -0.00021 0.00266 -0.02035 -0.01948 -5.24620 Y54 18.13516 0.00010 -0.00183 0.00192 -0.00096 18.13420 Z54 -5.83059 -0.00042 -0.00109 0.00327 0.00202 -5.82858 X55 -0.20907 0.00055 -0.00001 -0.01092 -0.01127 -0.22034 Y55 14.67040 -0.00017 0.00013 -0.00192 -0.00181 14.66859 Z55 -12.05924 0.00337 0.00131 0.01816 0.01990 -12.03935 X56 -0.01363 -0.00076 -0.00092 -0.03314 -0.03711 -0.05074 Y56 15.32035 0.00059 0.00036 -0.00280 -0.00338 15.31697 Z56 4.64561 0.00277 0.00042 0.00456 0.00547 4.65108 X57 3.78892 -0.00089 -0.00080 -0.03777 -0.04152 3.74740 Y57 12.97432 0.00039 0.00032 -0.00494 -0.00512 12.96920 Z57 6.03383 -0.00323 -0.00103 0.00277 0.00270 6.03652 X58 -3.23038 -0.00004 0.00262 -0.02919 -0.02966 -3.26004 Y58 17.29499 0.00002 -0.00186 0.00209 -0.00106 17.29393 Z58 3.19497 0.00044 -0.00057 0.00400 0.00353 3.19850 X59 -4.55500 0.00091 0.00047 -0.00691 -0.00736 -4.56237 Y59 17.47219 -0.00042 -0.00027 0.00275 0.00180 17.47399 Z59 -10.83773 0.00326 0.00112 0.01159 0.01261 -10.82512 X60 -0.55337 -0.00059 -0.00030 -0.02787 -0.03170 -0.58507 Y60 15.78240 0.00021 0.00005 0.00761 0.00650 15.78890 Z60 7.25992 -0.00332 -0.00105 -0.00078 -0.00140 7.25852 X61 3.19717 -0.00185 -0.00079 -0.03123 -0.03542 3.16175 Y61 13.46139 0.00127 0.00046 0.00676 0.00650 13.46789 Z61 8.48092 0.00201 -0.00138 0.00455 0.00406 8.48498 X62 -1.75198 -0.00244 0.00005 -0.00586 -0.00598 -1.75797 Y62 15.55697 0.00150 0.00007 0.00396 0.00390 15.56087 Z62 -13.90565 -0.00078 0.00167 0.01338 0.01529 -13.89036 X63 1.47377 -0.00017 -0.00287 -0.01065 -0.01364 1.46013 Y63 13.58667 0.00009 0.00188 -0.00461 -0.00249 13.58419 Z63 -12.51599 -0.00044 0.00052 0.01512 0.01627 -12.49972 X64 5.46280 -0.00001 -0.00308 -0.03771 -0.04351 5.41930 Y64 11.89160 0.00001 0.00183 -0.01144 -0.00985 11.88174 Z64 5.54291 0.00045 0.00097 0.00754 0.00967 5.55258 X65 0.98873 0.00241 -0.00021 -0.02492 -0.02882 0.95991 Y65 14.88944 -0.00150 0.00006 0.01141 0.01042 14.89986 Z65 9.10423 0.00074 -0.00152 0.00210 0.00121 9.10544 X66 -3.96254 0.00183 0.00063 -0.00237 -0.00221 -3.96475 Y66 16.98215 -0.00126 -0.00034 0.00483 0.00403 16.98618 Z66 -13.28412 -0.00197 0.00149 0.00965 0.01112 -13.27300 X67 -6.23058 -0.00005 0.00261 -0.00918 -0.00770 -6.23828 Y67 18.55433 0.00000 -0.00173 0.00677 0.00411 18.55844 Z67 -10.35126 -0.00050 -0.00117 0.00447 0.00301 -10.34825 X68 -2.23337 0.00013 0.00256 -0.02551 -0.02670 -2.26007 Y68 16.86944 -0.00007 -0.00171 0.01349 0.01037 16.87981 Z68 7.71909 0.00051 -0.00016 0.00432 0.00440 7.72349 X69 4.39149 0.00029 -0.00116 -0.02227 -0.02697 4.36452 Y69 12.77448 -0.00021 0.00059 0.00714 0.00709 12.78157 Z69 10.00128 -0.00073 -0.00523 0.00009 -0.00409 9.99719 X70 -1.33129 0.00059 0.00124 0.00630 0.00772 -1.32356 Y70 15.19818 -0.00035 -0.00053 0.00128 0.00080 15.19898 Z70 -15.88150 0.00050 0.00525 0.01458 0.02012 -15.86138 X71 0.56927 -0.00060 -0.00132 -0.02816 -0.03352 0.53574 Y71 15.24640 0.00037 0.00066 0.02504 0.02448 15.27088 Z71 11.08069 -0.00047 -0.00508 0.00081 -0.00369 11.07700 X72 -5.15730 -0.00032 0.00107 -0.00450 -0.00375 -5.16104 Y72 17.66520 0.00024 -0.00045 0.01320 0.01221 17.67741 Z72 -14.80589 0.00075 0.00527 0.01273 0.01783 -14.78807 X73 -1.46761 -0.00041 0.00053 0.05207 0.05281 -1.41481 Y73 -5.35968 -0.00003 0.00011 0.01806 0.01721 -5.34247 Z73 1.87414 -0.00191 -0.00036 -0.01523 -0.01648 1.85766 X74 -0.91905 0.00010 -0.00038 0.06003 0.05953 -0.85952 Y74 -5.28059 0.00002 -0.00003 0.01830 0.01727 -5.26332 Z74 3.85151 0.00014 -0.00337 -0.01424 -0.01841 3.83310 X75 -1.93598 0.00117 0.00083 0.05276 0.05370 -1.88228 Y75 -3.10576 0.00150 0.00028 0.01684 0.01617 -3.08960 Z75 0.57838 0.00412 0.00103 -0.01312 -0.01292 0.56546 X76 -1.68973 0.00132 0.00090 0.04306 0.04467 -1.64506 Y76 -7.71242 -0.00116 0.00004 0.01908 0.01819 -7.69424 Z76 0.69418 0.00417 0.00101 -0.01072 -0.01076 0.68342 X77 -2.66972 -0.00120 0.00001 0.04037 0.04090 -2.62882 Y77 -3.21116 0.00117 0.00018 0.01627 0.01553 -3.19563 Z77 -2.05186 -0.00424 -0.00133 -0.01354 -0.01582 -2.06768 X78 -1.71800 -0.00021 0.00043 0.06489 0.06491 -1.65308 Y78 -0.71980 -0.00308 -0.00069 0.01300 0.01132 -0.70848 Z78 1.75806 -0.00166 -0.00058 -0.01910 -0.02035 1.73772 X79 -1.22079 -0.00055 0.00033 0.03941 0.04056 -1.18024 Y79 -9.99943 0.00302 0.00090 0.02318 0.02315 -9.97629 Z79 1.99113 -0.00181 -0.00063 -0.01275 -0.01449 1.97664 X80 -2.42409 -0.00104 0.00012 0.03365 0.03491 -2.38919 Y80 -7.81789 -0.00149 -0.00007 0.01857 0.01762 -7.80027 Z80 -1.93589 -0.00417 -0.00135 -0.01194 -0.01447 -1.95036 X81 -2.89221 0.00059 0.00042 0.03290 0.03435 -2.85786 Y81 -5.56420 0.00013 0.00012 0.01734 0.01659 -5.54762 Z81 -3.23147 0.00187 0.00006 -0.00944 -0.01051 -3.24198 X82 -3.14075 0.00070 0.00041 0.03989 0.04071 -3.10004 Y82 -0.92413 -0.00293 -0.00067 0.01217 0.01060 -0.91353 Z82 -3.34760 0.00179 0.00040 -0.01009 -0.01059 -3.35819 X83 -2.64641 0.00039 0.00046 0.02637 0.02847 -2.61794 Y83 -10.20422 0.00317 0.00093 0.02251 0.02260 -10.18162 Z83 -3.11395 0.00162 0.00030 -0.00703 -0.00808 -3.12202 X84 -1.44582 0.00059 0.00053 0.02885 0.03070 -1.41512 Y84 -12.31873 -0.00237 0.00003 0.02161 0.02074 -12.29799 Z84 0.81254 0.00150 0.00047 -0.00859 -0.00940 0.80314 X85 -0.67148 0.00010 -0.00052 0.04560 0.04558 -0.62590 Y85 -9.91183 -0.00042 -0.00030 0.01854 0.01727 -9.89456 Z85 3.96836 0.00009 -0.00356 -0.01127 -0.01585 3.95251 X86 -2.18591 0.00030 0.00059 0.06930 0.06938 -2.11653 Y86 1.50099 0.00251 0.00030 0.01437 0.01369 1.51468 Z86 0.46559 0.00141 0.00047 -0.01914 -0.01928 0.44630 X87 -1.16966 0.00006 -0.00047 0.07431 0.07311 -1.09656 Y87 -0.64910 0.00046 0.00024 0.01829 0.01750 -0.63160 Z87 3.73626 0.00007 -0.00358 -0.01891 -0.02306 3.71320 X88 -3.44618 -0.00001 0.00115 0.02464 0.02715 -3.41904 Y88 -5.64355 0.00000 0.00021 0.01677 0.01614 -5.62741 Z88 -5.20739 -0.00017 0.00310 -0.01031 -0.00843 -5.21582 X89 -2.18136 -0.00025 0.00014 0.02302 0.02491 -2.15645 Y89 -12.42436 -0.00246 -0.00002 0.02126 0.02038 -12.40398 Z89 -1.82035 -0.00142 -0.00070 -0.00702 -0.00912 -1.82948 X90 -3.20136 0.00003 0.00125 0.02099 0.02420 -3.17716 Y90 -10.27549 -0.00044 -0.00005 0.01693 0.01607 -10.25942 Z90 -5.09034 -0.00010 0.00332 -0.00830 -0.00643 -5.09677 X91 -0.97511 -0.00022 0.00001 0.02146 0.02290 -0.95221 Y91 -14.64818 0.00340 0.00127 0.02597 0.02633 -14.62185 Z91 2.11381 -0.00032 -0.00037 -0.00775 -0.00946 2.10435 X92 -2.91959 -0.00053 0.00006 0.05455 0.05454 -2.86506 Y92 1.39541 0.00238 0.00022 0.01379 0.01308 1.40849 Z92 -2.16807 -0.00156 -0.00068 -0.01514 -0.01656 -2.18463 X93 -1.97165 0.00026 0.00064 0.09267 0.09228 -1.87937 Y93 3.93026 -0.00336 -0.00091 0.01076 0.00883 3.93909 Z93 1.64767 -0.00022 -0.00045 -0.02660 -0.02748 1.62019 X94 -3.69303 -0.00003 0.00110 0.02813 0.02997 -3.66306 Y94 -1.01159 0.00044 0.00049 0.01657 0.01620 -0.99539 Z94 -5.32409 -0.00012 0.00335 -0.00998 -0.00763 -5.33172 X95 -2.40340 -0.00009 0.00017 0.01295 0.01538 -2.38803 Y95 -14.85355 0.00342 0.00128 0.02525 0.02571 -14.82784 Z95 -2.99973 0.00012 0.00021 -0.00284 -0.00420 -3.00393 X96 -3.39514 0.00031 0.00040 0.06042 0.06063 -3.33451 Y96 3.72536 -0.00331 -0.00096 0.00954 0.00766 3.73302 Z96 -3.46732 0.00034 0.00026 -0.01518 -0.01559 -3.48291 X97 -2.44051 -0.00066 0.00104 0.10368 0.10361 -2.33690 Y97 6.08468 0.00130 -0.00116 0.01382 0.01165 6.09633 Z97 0.33659 -0.00248 -0.00057 -0.03014 -0.03110 0.30549 X98 -1.20998 -0.00061 -0.00010 0.01062 0.01245 -1.19753 Y98 -16.90223 -0.00150 0.00165 0.02274 0.02351 -16.87873 Z98 0.91386 -0.00248 -0.00039 -0.00482 -0.00672 0.90714 X99 -0.42523 0.00002 -0.00079 0.02550 0.02582 -0.39941 Y99 -14.55344 -0.00047 -0.00041 0.02122 0.01986 -14.53358 Z99 4.08954 -0.00006 -0.00328 -0.00623 -0.01076 4.07878 X100 -1.42410 0.00003 -0.00031 0.10406 0.10241 -1.32169 Y100 3.99433 0.00052 0.00052 0.01659 0.01606 4.01039 Z100 3.62532 -0.00010 -0.00344 -0.02751 -0.03129 3.59402 X101 -3.16534 0.00069 0.00087 0.08645 0.08664 -3.07870 Y101 5.97977 0.00143 -0.00125 0.01314 0.01094 5.99071 Z101 -2.26573 0.00236 0.00018 -0.02195 -0.02228 -2.28801 X102 -1.93670 0.00079 0.00009 0.00735 0.00979 -1.92691 Y102 -17.00665 -0.00129 0.00167 0.02251 0.02334 -16.98331 Z102 -1.68725 0.00255 0.00030 -0.00048 -0.00181 -1.68906 X103 -2.95772 0.00006 0.00103 0.00907 0.01268 -2.94504 Y103 -14.91788 -0.00048 -0.00020 0.01943 0.01844 -14.89944 Z103 -4.97558 0.00008 0.00321 -0.00394 -0.00240 -4.97797 X104 -3.94560 0.00000 0.00098 0.04455 0.04565 -3.89996 Y104 3.63104 0.00051 0.00068 0.01412 0.01391 3.64496 Z104 -5.44297 0.00005 0.00322 -0.01339 -0.01094 -5.45391 X105 -2.27202 0.00048 0.00222 0.13035 0.13106 -2.14096 Y105 7.91912 -0.00053 -0.00486 0.01289 0.00700 7.92613 Z105 1.24052 0.00042 -0.00046 -0.02875 -0.02946 1.21106 X106 -0.85140 0.00011 -0.00026 0.00699 0.00873 -0.84267 Y106 -18.65961 0.00067 0.00542 0.02577 0.03030 -18.62930 Z106 1.91038 0.00052 -0.00002 0.00548 0.00391 1.91430 X107 -3.52596 0.00006 0.00142 0.09272 0.09336 -3.43259 Y107 7.73837 -0.00058 -0.00500 0.01080 0.00485 7.74323 Z107 -3.25923 -0.00053 -0.00011 -0.03229 -0.03287 -3.29210 X108 -2.10925 -0.00018 -0.00031 -0.00355 -0.00113 -2.11038 Y108 -18.84028 0.00062 0.00542 0.02453 0.02914 -18.81114 Z108 -2.59166 -0.00055 -0.00022 -0.00659 -0.00857 -2.60023 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.131061 0.001800 NO RMS Displacement 0.028402 0.001200 NO Predicted change in Energy=-8.384913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.418193 5.064897 -1.000046 2 1 0 2.541921 6.133234 -1.156801 3 6 0 1.133035 4.548217 -0.830302 4 6 0 3.549019 4.246897 -0.974631 5 6 0 0.968262 3.123572 -0.621403 6 6 0 -0.012895 5.368262 -0.856255 7 6 0 4.849003 4.761486 -1.148433 8 6 0 3.385021 2.822502 -0.763181 9 6 0 2.099155 2.304980 -0.592140 10 6 0 -0.333557 2.608821 -0.454785 11 6 0 4.531909 2.003186 -0.736766 12 6 0 5.964467 3.946262 -1.122802 13 1 0 4.970742 5.829992 -1.306981 14 6 0 -1.282886 4.849900 -0.692636 15 1 0 0.112909 6.436732 -1.010799 16 1 0 1.975441 1.237084 -0.431848 17 6 0 5.801318 2.522817 -0.909936 18 1 0 4.407905 0.935478 -0.574503 19 6 0 7.286865 4.461423 -1.299915 20 6 0 -1.447598 3.426084 -0.487552 21 6 0 -2.451321 5.675055 -0.719456 22 1 0 -0.456935 1.540299 -0.296963 23 6 0 6.970476 1.698474 -0.885696 24 6 0 -2.772945 2.912470 -0.325830 25 6 0 -3.689941 5.141738 -0.561110 26 6 0 8.366794 3.638437 -1.270662 27 1 0 7.404740 5.529555 -1.458684 28 1 0 -2.321575 6.742671 -0.870775 29 6 0 -3.853719 3.736952 -0.362493 30 6 0 8.206217 2.234971 -1.060255 31 1 0 6.844727 0.631955 -0.722195 32 1 0 -2.889041 1.842640 -0.173861 33 1 0 -4.569259 5.777025 -0.583455 34 1 0 9.365303 4.041154 -1.406646 35 1 0 -4.856140 3.338280 -0.241391 36 1 0 9.085799 1.599942 -1.040686 37 6 0 -5.687715 0.198784 -0.285638 38 1 0 -5.039755 0.969688 -0.693410 39 6 0 -5.861553 0.111424 1.097859 40 6 0 -6.326814 -0.676539 -1.165628 41 6 0 -6.730241 -0.917509 1.634020 42 6 0 -5.221527 0.992940 1.993514 43 6 0 -6.157206 -0.590462 -2.562100 44 6 0 -7.193130 -1.706588 -0.629242 45 6 0 -7.367423 -1.794105 0.753367 46 6 0 -6.904160 -0.998123 3.030679 47 6 0 -7.832981 -2.587083 -1.524690 48 6 0 -6.791856 -1.460814 -3.427890 49 1 0 -5.508243 0.184242 -2.962078 50 6 0 -5.404484 0.902259 3.360299 51 1 0 -4.569593 1.766083 1.596800 52 1 0 -8.019067 -2.565330 1.155318 53 6 0 -7.656096 -2.492079 -2.892212 54 1 0 -8.482859 -3.359700 -1.122205 55 6 0 -6.624717 -1.380495 -4.846231 56 6 0 -6.272169 -0.125298 3.896399 57 6 0 -4.761555 1.797648 4.271933 58 1 0 -7.556533 -1.769566 3.431341 59 6 0 -8.300883 -3.382377 -3.807426 60 6 0 -6.444347 -0.197820 5.314588 61 6 0 -4.957279 1.689366 5.611486 62 6 0 -7.258518 -2.249680 -5.675255 63 1 0 -5.976316 -0.604986 -5.243226 64 1 0 -4.113024 2.566905 3.863120 65 6 0 -5.811979 0.675127 6.141045 66 6 0 -8.110139 -3.267129 -5.147183 67 1 0 -8.948368 -4.154397 -3.402127 68 1 0 -7.095647 -0.969757 5.713806 69 1 0 -4.464982 2.374338 6.293998 70 1 0 -7.123874 -2.179297 -6.749647 71 1 0 -5.950783 0.610692 7.215285 72 1 0 -8.604750 -3.948611 -5.831491 73 6 0 4.365644 -2.338171 1.855317 74 1 0 4.437527 -1.910613 2.851758 75 6 0 3.104132 -2.525601 1.286536 76 6 0 5.537179 -2.686881 1.180303 77 6 0 3.008218 -3.098865 -0.041223 78 6 0 1.917064 -2.175708 1.961552 79 6 0 6.813875 -2.502619 1.748850 80 6 0 5.441384 -3.258932 -0.147962 81 6 0 4.179941 -3.446963 -0.716363 82 6 0 1.731234 -3.286272 -0.607888 83 6 0 6.628625 -3.608570 -0.822709 84 6 0 7.969407 -2.851780 1.075534 85 1 0 6.884367 -2.075364 2.745668 86 6 0 0.671401 -2.362872 1.391922 87 1 0 1.990210 -1.747644 2.957856 88 1 0 4.108114 -3.877522 -1.711567 89 6 0 7.873798 -3.422295 -0.252320 90 1 0 6.555832 -4.038046 -1.818461 91 6 0 9.268237 -2.670634 1.647031 92 6 0 0.575545 -2.937036 0.065458 93 6 0 -0.537835 -2.005972 2.068639 94 1 0 1.660398 -3.717906 -1.602866 95 6 0 9.083049 -3.776290 -0.929713 96 6 0 -0.723902 -3.121353 -0.504013 97 6 0 -1.749538 -2.195818 1.484238 98 6 0 10.388198 -3.022708 0.964185 99 1 0 9.335151 -2.243856 2.643424 100 1 0 -0.461761 -1.577774 3.063812 101 6 0 -1.843768 -2.763917 0.176895 102 6 0 10.294041 -3.584453 -0.345425 103 1 0 9.007165 -4.204175 -1.925056 104 1 0 -0.791527 -3.554470 -1.497696 105 1 0 -2.660399 -1.916301 2.004018 106 1 0 11.368078 -2.881234 1.408357 107 1 0 -2.824481 -2.904559 -0.265673 108 1 0 11.204377 -3.857727 -0.868965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0428875 0.0160811 0.0146464 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8085.4912908218 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20503990 A.U. after 11 cycles Convg = 0.6637D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000543930 -0.000020359 0.000038934 2 1 0.000187418 -0.000038344 -0.000035238 3 6 0.000864145 0.000388996 -0.000063806 4 6 0.000833202 -0.000459801 -0.000053873 5 6 -0.000960352 0.000412989 0.000097170 6 6 -0.000444658 -0.000946886 0.000007184 7 6 -0.000398205 0.000920227 0.000013102 8 6 -0.000996432 -0.000379707 0.000121510 9 6 0.000543144 -0.000014701 -0.000000671 10 6 0.000368395 -0.000942354 -0.000004670 11 6 0.000402984 0.000919385 -0.000002908 12 6 0.000005977 -0.001022647 -0.000025169 13 1 0.000142940 -0.000172636 -0.000020844 14 6 0.000113538 0.000946506 -0.000037596 15 1 0.000234302 0.000095769 -0.000023696 16 1 -0.000257409 0.000014095 0.000083202 17 6 -0.000197122 -0.000919725 0.000106551 18 1 -0.000257019 -0.000148953 0.000099692 19 6 -0.000144169 0.001173623 -0.000003626 20 6 -0.000081702 0.000892373 0.000022616 21 6 -0.000152181 -0.001200824 -0.000023785 22 1 -0.000216312 0.000164708 0.000052616 23 6 0.000075655 0.001211288 0.000017194 24 6 0.000190156 -0.001024449 0.000035165 25 6 -0.001236097 0.000578170 -0.000047854 26 6 -0.001423206 -0.000605572 0.000010554 27 1 0.000089748 -0.000196037 -0.000022340 28 1 0.000243646 0.000132077 -0.000031887 29 6 0.001144736 0.000444591 0.000010601 30 6 0.001247911 -0.000585345 0.000035902 31 1 -0.000233595 -0.000204401 0.000094857 32 1 -0.000170675 0.000129898 -0.000038299 33 1 0.000290131 -0.000020834 -0.000034670 34 1 0.000214433 -0.000084522 -0.000014713 35 1 -0.000355389 0.000083498 -0.000013281 36 1 -0.000348133 -0.000031162 0.000050242 37 6 -0.000523009 0.000269984 0.000304994 38 1 0.000196924 -0.000164081 -0.000088538 39 6 0.000928511 -0.000716559 0.000152280 40 6 0.000580574 -0.000473191 -0.000597333 41 6 -0.000741254 0.000473123 0.000639315 42 6 -0.000654365 0.000240882 -0.000987262 43 6 -0.000174337 0.000110504 0.000997635 44 6 -0.000930451 0.000560740 -0.000215918 45 6 0.000426773 -0.000320434 -0.000109302 46 6 0.000118395 -0.000158832 -0.001030602 47 6 0.000505984 -0.000318792 0.000838159 48 6 -0.000090476 0.000009043 -0.000957902 49 1 0.000140569 -0.000131910 -0.000187138 50 6 0.000175063 -0.000139500 0.000996051 51 1 0.000297850 -0.000153671 0.000087066 52 1 -0.000231584 0.000124591 0.000077214 53 6 -0.000335948 0.000164652 -0.000882844 54 1 -0.000244904 0.000134404 -0.000095724 55 6 0.000130190 -0.000039497 0.001223293 56 6 0.000030635 0.000012448 0.001007005 57 6 -0.000410017 0.000142113 -0.001100004 58 1 -0.000205862 0.000113799 0.000188737 59 6 0.000340526 -0.000170422 0.001152349 60 6 -0.000191029 0.000036671 -0.001215441 61 6 -0.000947365 0.000637847 0.000873593 62 6 -0.001173355 0.000731264 -0.000279296 63 1 0.000123693 -0.000097236 -0.000213720 64 1 0.000172820 -0.000125429 0.000137951 65 6 0.001133186 -0.000708860 0.000249773 66 6 0.000928981 -0.000628923 -0.000842986 67 1 -0.000215965 0.000125865 -0.000140667 68 1 -0.000152904 0.000103983 0.000248408 69 1 0.000212648 -0.000134008 -0.000003388 70 1 0.000217649 -0.000138319 -0.000090375 71 1 -0.000249979 0.000171446 0.000114384 72 1 -0.000258059 0.000168250 0.000015099 73 6 -0.000064070 0.000016659 -0.000551526 74 1 0.000136676 0.000026023 0.000223229 75 6 0.000322164 0.000473597 0.000880126 76 6 0.000363442 -0.000357820 0.000897303 77 6 -0.000254968 0.000374681 -0.000958200 78 6 0.000040902 -0.000928055 -0.000399180 79 6 -0.000080893 0.000952584 -0.000433478 80 6 -0.000198909 -0.000445956 -0.000942288 81 6 0.000206822 0.000059554 0.000531382 82 6 0.000224319 -0.000880717 0.000420835 83 6 0.000114098 0.000992880 0.000368853 84 6 0.000135991 -0.000950804 0.000141640 85 1 0.000124125 -0.000122341 0.000221941 86 6 0.000046188 0.001019246 0.000096678 87 1 0.000142169 0.000174611 0.000199814 88 1 -0.000029456 0.000010539 -0.000247201 89 6 0.000040477 -0.000956998 -0.000133866 90 1 -0.000024158 -0.000140698 -0.000233054 91 6 -0.000051837 0.001223982 -0.000165441 92 6 -0.000076606 0.000951346 -0.000175402 93 6 0.000185087 -0.001211152 -0.000136833 94 1 -0.000032186 0.000165445 -0.000233335 95 6 0.000002924 0.001246441 0.000083956 96 6 0.000176869 -0.001102847 0.000161691 97 6 -0.000239711 0.000600020 -0.001241080 98 6 -0.000300531 -0.000604215 -0.001221789 99 1 0.000091919 -0.000157902 0.000199648 100 1 0.000166544 0.000208137 0.000151490 101 6 0.000454420 0.000569560 0.001107400 102 6 0.000385617 -0.000513374 0.001246187 103 1 -0.000031420 -0.000178206 -0.000194572 104 1 -0.000007797 0.000210551 -0.000193773 105 1 0.000267186 0.000040419 0.000158677 106 1 0.000083076 -0.000011828 0.000278245 107 1 0.000047099 0.000078821 -0.000299689 108 1 -0.000071555 -0.000033064 -0.000271423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423206 RMS 0.000507417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 DE= -8.11D-04 DEPred=-8.38D-04 R= 9.67D-01 SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5337D+00 Trust test= 9.67D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -0.00005 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00022 0.00048 0.00048 0.00050 Eigenvalues --- 0.00099 0.00100 0.00100 0.00298 0.00298 Eigenvalues --- 0.00299 0.00325 0.00325 0.00326 0.00404 Eigenvalues --- 0.00404 0.00404 0.00911 0.00912 0.00912 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01485 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02463 0.02513 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02834 0.02887 0.02905 0.03755 0.03762 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04593 0.04597 0.04598 Eigenvalues --- 0.05188 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05880 0.05921 0.05940 0.06040 Eigenvalues --- 0.06042 0.06043 0.06699 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06959 Eigenvalues --- 0.06963 0.07099 0.07102 0.07118 0.07554 Eigenvalues --- 0.07583 0.07633 0.07656 0.07669 0.07670 Eigenvalues --- 0.08553 0.08555 0.08556 0.09448 0.09460 Eigenvalues --- 0.09475 0.09794 0.09874 0.10060 0.10186 Eigenvalues --- 0.10280 0.10297 0.10449 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11244 0.11293 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12162 0.12163 Eigenvalues --- 0.12251 0.13682 0.13682 0.13683 0.14299 Eigenvalues --- 0.14323 0.14328 0.14686 0.14746 0.14939 Eigenvalues --- 0.14944 0.14946 0.14957 0.17040 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22199 Eigenvalues --- 0.22299 0.22327 0.22968 0.22970 0.23089 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28423 0.28429 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31903 0.31909 0.31910 Eigenvalues --- 0.33110 0.33156 0.33171 0.33815 0.33838 Eigenvalues --- 0.33844 0.33963 0.34026 0.34304 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36009 0.37255 0.37674 Eigenvalues --- 0.37694 0.37695 0.37697 0.39106 0.40058 Eigenvalues --- 0.40737 0.40865 0.43045 0.43047 0.43048 Eigenvalues --- 0.45315 0.45355 0.45552 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50454 Eigenvalues --- 0.50471 0.50474 0.54782 0.54897 0.54931 Eigenvalues --- 0.58211 0.58299 0.58555 0.63049 0.63052 Eigenvalues --- 0.63069 0.67305 0.67322 0.67392 0.71256 Eigenvalues --- 0.71303 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73741 0.76240 0.76249 Eigenvalues --- 0.76273 0.81798 0.81807 0.81809 0.92764 Eigenvalues --- 0.92803 0.92809 1.02656 1.02660 1.02756 Eigenvalues --- 1.03495 1.03503 1.03529 1.05837 1.05883 Eigenvalues --- 1.06017 1.12897 1.12916 1.12924 1.18459 Eigenvalues --- 1.18476 1.18511 1.21491 1.21598 1.21622 Eigenvalues --- 1.21628 1.21639 1.21656 1.27450 1.27554 Eigenvalues --- 1.28032 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36288 1.36294 Eigenvalues --- 1.39047 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49843 1.49853 1.50131 1.50138 1.50140 Eigenvalues --- 1.56515 1.57552 1.57553 1.62554 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72666 1.72674 1.72686 Eigenvalues --- 1.78183 1.78196 1.78209 RFO step: Lambda=-8.63587026D-04 EMin=-4.55132769D-05 Quartic linear search produced a step of 0.89780. TrRot= -0.000158 -0.000668 -0.000726 0.181654 -0.000277 -0.181530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.68186 -0.00054 -0.02242 -0.05060 -0.07258 12.60928 Y1 -0.34915 -0.00002 -0.01910 -0.02288 -0.04099 -0.39014 Z1 -1.97942 0.00004 -0.00484 -0.01351 -0.01566 -1.99508 X2 14.73560 0.00019 -0.02252 -0.04956 -0.07164 14.66397 Y2 -0.35655 -0.00004 -0.02565 -0.02758 -0.05199 -0.40854 Z2 -1.99698 -0.00004 -0.01905 -0.03769 -0.05349 -2.05047 X3 11.40766 0.00086 -0.01188 -0.04602 -0.05776 11.34990 Y3 1.95968 0.00039 -0.01669 -0.01526 -0.03112 1.92856 Z3 -1.97435 -0.00006 0.00011 -0.00246 0.00012 -1.97423 X4 11.39052 0.00083 -0.02659 -0.05558 -0.08146 11.30906 Y4 -2.64927 -0.00046 -0.01321 -0.02508 -0.03746 -2.68673 Z4 -1.96379 -0.00005 0.00567 0.00496 0.01286 -1.95093 X5 8.66904 -0.00096 -0.01730 -0.04488 -0.06206 8.60698 Y5 1.96912 0.00041 -0.00779 -0.01074 -0.01804 1.95108 Z5 -1.95116 0.00010 0.01639 0.02981 0.04792 -1.90324 X6 12.69978 -0.00044 -0.00693 -0.04310 -0.05016 12.64962 Y6 4.28848 -0.00095 -0.02691 -0.01108 -0.03699 4.25149 Z6 -1.99270 0.00001 -0.01069 -0.02192 -0.02967 -2.02237 X7 12.66497 -0.00040 -0.03667 -0.06172 -0.09739 12.56759 Y7 -4.98681 0.00092 -0.01120 -0.03424 -0.04446 -5.03127 Z7 -1.97478 0.00001 -0.00343 -0.00779 -0.00877 -1.98356 X8 8.65187 -0.00100 -0.03196 -0.05443 -0.08571 8.56617 Y8 -2.64093 -0.00038 -0.00553 -0.01800 -0.02305 -2.66398 Z8 -1.93566 0.00012 0.02568 0.03787 0.06503 -1.87063 X9 7.37563 0.00054 -0.02191 -0.04888 -0.07040 7.30523 Y9 -0.33081 -0.00001 -0.00258 -0.01159 -0.01385 -0.34466 Z9 -1.92847 0.00000 0.03116 0.04883 0.08124 -1.84723 X10 7.39574 0.00037 -0.00483 -0.04300 -0.04799 7.34775 Y10 4.30922 -0.00094 -0.00768 -0.00554 -0.01289 4.29633 Z10 -1.95390 0.00000 0.01582 0.03990 0.05722 -1.89668 X11 7.36120 0.00040 -0.03421 -0.06158 -0.09484 7.26636 Y11 -4.97131 0.00092 0.00252 -0.01837 -0.01553 -4.98684 Z11 -1.91613 0.00000 0.03830 0.05555 0.09486 -1.82128 X12 11.37552 0.00001 -0.04045 -0.06939 -0.10857 11.26695 Y12 -7.25751 -0.00102 -0.00917 -0.03399 -0.04234 -7.29985 Z12 -1.96032 -0.00003 0.00575 0.00986 0.01759 -1.94273 X13 14.71907 0.00014 -0.03687 -0.06071 -0.09656 14.62251 Y13 -4.99066 -0.00017 -0.02168 -0.04046 -0.06091 -5.05157 Z13 -1.99594 -0.00002 -0.01867 -0.03289 -0.04855 -2.04449 X14 11.42720 0.00011 0.00328 -0.04183 -0.03896 11.38824 Y14 6.56782 0.00095 -0.02083 -0.00612 -0.02612 6.54170 Z14 -1.99727 -0.00004 -0.01049 -0.01059 -0.01837 -2.01564 X15 14.75364 0.00023 -0.00721 -0.04173 -0.04905 14.70458 Y15 4.27749 0.00010 -0.02965 -0.01353 -0.04193 4.23556 Z15 -2.00579 -0.00002 -0.01998 -0.04622 -0.06271 -2.06850 X16 5.32180 -0.00026 -0.02179 -0.04981 -0.07123 5.25058 Y16 -0.32292 0.00001 0.00416 -0.00688 -0.00265 -0.32558 Z16 -1.90420 0.00008 0.04672 0.07251 0.11992 -1.78428 X17 8.63846 -0.00020 -0.04151 -0.06853 -0.10879 8.52967 Y17 -7.25038 -0.00092 -0.00253 -0.02506 -0.02712 -7.27750 Z17 -1.92919 0.00011 0.02787 0.04290 0.07201 -1.85719 X18 5.30715 -0.00026 -0.03393 -0.06253 -0.09552 5.21163 Y18 -4.96260 -0.00015 0.00254 -0.01203 -0.00942 -4.97203 Z18 -1.88817 0.00010 0.05662 0.07939 0.13646 -1.75171 X19 12.65659 -0.00014 -0.04728 -0.07839 -0.12409 12.53250 Y19 -9.63728 0.00117 -0.00617 -0.04243 -0.04763 -9.68491 Z19 -1.97409 0.00000 -0.00602 -0.00434 -0.00815 -1.98224 X20 8.69111 -0.00008 0.00226 -0.04104 -0.03922 8.65189 Y20 6.57688 0.00089 -0.01087 -0.00425 -0.01462 6.56227 Z20 -1.98100 0.00002 0.00039 0.02180 0.02415 -1.95685 X21 12.72433 -0.00015 0.01066 -0.04285 -0.03287 12.69145 Y21 8.93982 -0.00120 -0.03174 -0.00179 -0.03254 8.90728 Z21 -2.01929 -0.00002 -0.02109 -0.03036 -0.04827 -2.06756 X22 5.34145 -0.00022 -0.00463 -0.04400 -0.04882 5.29264 Y22 4.31605 0.00016 0.00571 -0.00340 0.00239 4.31843 Z22 -1.93435 0.00005 0.02746 0.06303 0.09143 -1.84292 X23 7.34366 0.00008 -0.04480 -0.07623 -0.11950 7.22415 Y23 -9.62385 0.00121 0.00557 -0.02380 -0.01791 -9.64176 Z23 -1.91169 0.00002 0.03818 0.05944 0.09839 -1.81330 X24 7.41625 0.00019 0.01305 -0.04098 -0.02865 7.38760 Y24 8.96072 -0.00102 -0.01114 -0.00131 -0.01212 8.94861 Z24 -1.99605 0.00004 -0.00561 0.03462 0.03076 -1.96529 X25 11.43185 -0.00124 0.01857 -0.04341 -0.02580 11.40606 Y25 11.15640 0.00058 -0.02498 0.00057 -0.02356 11.13284 Z25 -2.03273 -0.00005 -0.02512 -0.01581 -0.03799 -2.07072 X26 11.34432 -0.00142 -0.05241 -0.08603 -0.13660 11.20772 Y26 -11.84278 -0.00061 -0.00517 -0.04027 -0.04463 -11.88741 Z26 -1.95992 0.00001 0.00245 0.01306 0.01725 -1.94267 X27 14.70924 0.00009 -0.04791 -0.07719 -0.12351 14.58573 Y27 -9.63400 -0.00020 -0.01619 -0.05020 -0.06515 -9.69915 Z27 -1.99631 -0.00002 -0.02205 -0.02998 -0.04926 -2.04558 X28 14.77660 0.00024 0.00998 -0.04113 -0.03183 14.74477 Y28 8.92163 0.00013 -0.03435 -0.00090 -0.03400 8.88762 Z28 -2.02599 -0.00003 -0.02593 -0.05693 -0.07911 -2.10510 X29 8.73302 0.00114 0.02185 -0.04283 -0.02196 8.71106 Y29 11.16728 0.00044 -0.01446 0.00109 -0.01286 11.15442 Z29 -2.02383 0.00001 -0.01883 0.01875 0.00213 -2.02169 X30 8.64560 0.00125 -0.04873 -0.08467 -0.13158 8.51401 Y30 -11.83622 -0.00059 0.00089 -0.03061 -0.02924 -11.86546 Z30 -1.92820 0.00004 0.02499 0.04578 0.07177 -1.85643 X31 5.29114 -0.00023 -0.04401 -0.07734 -0.11985 5.17130 Y31 -9.61147 -0.00020 0.00359 -0.01715 -0.01350 -9.62497 Z31 -1.88138 0.00009 0.05763 0.08313 0.14096 -1.74042 X32 5.36256 -0.00017 0.01378 -0.04234 -0.02929 5.33326 Y32 8.95293 0.00013 0.00121 -0.00166 -0.00036 8.95257 Z32 -1.98668 -0.00004 -0.00015 0.05637 0.05740 -1.92928 X33 12.43519 0.00029 0.03386 -0.04406 -0.01138 12.42381 Y33 12.94447 -0.00002 -0.03470 0.00274 -0.03099 12.91348 Z33 -2.04990 -0.00003 -0.03316 -0.03043 -0.06027 -2.11017 X34 12.33774 0.00021 -0.04766 -0.09388 -0.13948 12.19827 Y34 -13.63683 -0.00008 -0.00109 -0.04696 -0.04712 -13.68395 Z34 -1.97121 -0.00001 -0.00707 0.00155 -0.00360 -1.97482 X35 7.75012 -0.00036 0.02166 -0.04546 -0.02499 7.72513 Y35 12.96783 0.00008 -0.01621 0.00281 -0.01301 12.95481 Z35 -2.03994 -0.00001 -0.02458 0.03057 0.00803 -2.03191 X36 7.64350 -0.00035 -0.06081 -0.09047 -0.14926 7.49425 Y36 -13.62505 -0.00003 0.00890 -0.02952 -0.02028 -13.64532 Z36 -1.91612 0.00005 0.03189 0.05928 0.09180 -1.82432 X37 1.74606 -0.00052 -0.03542 -0.02390 -0.06035 1.68571 Y37 13.80670 0.00027 -0.02229 -0.02030 -0.04290 13.76380 Z37 -3.00016 0.00030 0.01068 0.00679 0.01790 -2.98225 X38 3.42063 0.00020 -0.03939 -0.02066 -0.06083 3.35981 Y38 12.72081 -0.00016 -0.02727 -0.01909 -0.04644 12.67437 Z38 -3.48184 -0.00009 0.00831 0.00938 0.01851 -3.46333 X39 1.19267 0.00093 -0.03325 -0.02341 -0.05846 1.13422 Y39 14.27430 -0.00072 -0.02159 -0.02080 -0.04289 14.23141 Z39 -0.46135 0.00015 0.00825 0.01004 0.01859 -0.44276 X40 0.20896 0.00058 -0.02672 -0.02494 -0.05227 0.15669 Y40 14.70153 -0.00047 -0.01640 -0.02013 -0.03693 14.66461 Z40 -4.94866 -0.00060 0.00974 0.00264 0.01244 -4.93622 X41 -1.04113 -0.00074 -0.03365 -0.02344 -0.05924 -1.10037 Y41 15.72991 0.00047 -0.01071 -0.02177 -0.03329 15.69662 Z41 0.16587 0.00064 0.00707 0.00894 0.01577 0.18164 X42 2.73747 -0.00065 -0.04112 -0.01931 -0.06265 2.67483 Y42 13.38097 0.00024 -0.01998 -0.01741 -0.03781 13.34317 Z42 1.51805 -0.00099 0.00667 0.01375 0.02109 1.53915 X43 0.76240 -0.00017 -0.02375 -0.02449 -0.04809 0.71431 Y43 14.24004 0.00011 -0.01189 -0.01818 -0.03027 14.20977 Z43 -7.51264 0.00100 0.01598 -0.00205 0.01410 -7.49853 X44 -2.02648 -0.00093 -0.02813 -0.02382 -0.05291 -2.07939 Y44 16.15247 0.00056 -0.00779 -0.01943 -0.02793 16.12454 Z44 -4.32094 -0.00022 0.00831 0.00195 0.00978 -4.31117 X45 -2.58003 0.00043 -0.02716 -0.02412 -0.05300 -2.63303 Y45 16.62079 -0.00032 -0.00888 -0.02127 -0.03106 16.58973 Z45 -1.78390 -0.00011 0.00602 0.00556 0.01097 -1.77293 X46 -1.58536 0.00012 -0.03069 -0.02308 -0.05667 -1.64203 Y46 16.20074 -0.00016 -0.00584 -0.01944 -0.02629 16.17445 Z46 2.73088 -0.00103 0.00067 0.01224 0.01255 2.74343 X47 -3.56940 0.00051 -0.01788 -0.02294 -0.04135 -3.61075 Y47 17.04573 -0.00032 -0.00465 -0.01414 -0.01959 17.02614 Z47 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0.05745 6.04816 Z101 -2.28801 0.00111 -0.02001 -0.03957 -0.06078 -2.34879 X102 -1.92691 0.00039 0.00879 0.00835 0.01953 -1.90739 Y102 -16.98331 -0.00051 0.02096 0.01049 0.03063 -16.95268 Z102 -1.68906 0.00125 -0.00163 -0.00274 -0.00646 -1.69553 X103 -2.94504 -0.00003 0.01139 -0.00076 0.01366 -2.93138 Y103 -14.89944 -0.00018 0.01655 0.01222 0.02799 -14.87145 Z103 -4.97797 -0.00019 -0.00215 -0.00149 -0.00591 -4.98389 X104 -3.89996 -0.00001 0.04098 0.09405 0.13592 -3.76404 Y104 3.64496 0.00021 0.01249 0.04519 0.05682 3.70178 Z104 -5.45391 -0.00019 -0.00982 -0.02728 -0.03867 -5.49257 X105 -2.14096 0.00027 0.11767 0.18687 0.30309 -1.83788 Y105 7.92613 0.00004 0.00629 0.05260 0.05793 7.98406 Z105 1.21106 0.00016 -0.02645 -0.05447 -0.08175 1.12932 X106 -0.84267 0.00008 0.00783 0.01959 0.02903 -0.81364 Y106 -18.62930 -0.00001 0.02720 0.00778 0.03412 -18.59519 Z106 1.91430 0.00028 0.00351 -0.00785 -0.00622 1.90808 X107 -3.43259 0.00005 0.08382 0.14781 0.23143 -3.20117 Y107 7.74323 0.00008 0.00436 0.05160 0.05507 7.79829 Z107 -3.29210 -0.00030 -0.02951 -0.04018 -0.07090 -3.36300 X108 -2.11038 -0.00007 -0.00101 -0.00521 -0.00336 -2.11374 Y108 -18.81114 -0.00003 0.02616 0.00738 0.03275 -18.77840 Z108 -2.60023 -0.00027 -0.00770 0.00188 -0.00806 -2.60829 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.303086 0.001800 NO RMS Displacement 0.066622 0.001200 NO Predicted change in Energy=-8.043553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.450802 5.000169 -1.079908 2 1 0 2.582270 6.062509 -1.273077 3 6 0 1.160292 4.499740 -0.895657 4 6 0 3.577800 4.176857 -1.025635 5 6 0 0.985742 3.081205 -0.639388 6 6 0 0.019298 5.324222 -0.951144 7 6 0 4.881322 4.674259 -1.216781 8 6 0 3.403506 2.759052 -0.764499 9 6 0 2.112685 2.258043 -0.578770 10 6 0 -0.319255 2.581518 -0.461774 11 6 0 4.544511 1.934616 -0.708366 12 6 0 5.993476 3.852321 -1.163328 13 1 0 5.013571 5.736179 -1.412924 14 6 0 -1.256977 4.819816 -0.775001 15 1 0 0.149865 6.387567 -1.139422 16 1 0 1.981171 1.196336 -0.381633 17 6 0 5.819945 2.437801 -0.899913 18 1 0 4.415500 0.873088 -0.507902 19 6 0 7.318373 4.350190 -1.359905 20 6 0 -1.430604 3.403652 -0.525687 21 6 0 -2.420267 5.648638 -0.831399 22 1 0 -0.452757 1.519080 -0.269299 23 6 0 6.982081 1.607265 -0.847487 24 6 0 -2.758058 2.902908 -0.354212 25 6 0 -3.664509 5.126753 -0.660546 26 6 0 8.394388 3.519953 -1.303102 27 1 0 7.447250 5.411446 -1.556979 28 1 0 -2.287496 6.711522 -1.015179 29 6 0 -3.836572 3.731409 -0.419593 30 6 0 8.223726 2.128104 -1.042807 31 1 0 6.852281 0.547090 -0.645377 32 1 0 -2.882727 1.838341 -0.171644 33 1 0 -4.537946 5.769721 -0.706122 34 1 0 9.394517 3.914165 -1.455388 35 1 0 -4.840176 3.336659 -0.289677 36 1 0 9.096336 1.483591 -1.000879 37 6 0 -5.667721 0.179895 -0.279385 38 1 0 -5.015261 0.941995 -0.698274 39 6 0 -5.842425 0.115277 1.105395 40 6 0 -6.311989 -0.702578 -1.149571 41 6 0 -6.719840 -0.902582 1.655612 42 6 0 -5.202902 1.006702 1.989642 43 6 0 -6.144541 -0.635654 -2.546350 44 6 0 -7.186705 -1.721509 -0.599058 45 6 0 -7.360318 -1.787498 0.785159 46 6 0 -6.898395 -0.959741 3.051574 47 6 0 -7.832641 -2.607202 -1.483306 48 6 0 -6.787707 -1.511358 -3.403359 49 1 0 -5.490862 0.129128 -2.959164 50 6 0 -5.391718 0.939738 3.359392 51 1 0 -4.547463 1.774254 1.585374 52 1 0 -8.017622 -2.549024 1.197913 53 6 0 -7.658478 -2.530499 -2.854120 54 1 0 -8.488358 -3.371640 -1.073169 55 6 0 -6.623997 -1.448336 -4.821403 56 6 0 -6.266725 -0.075353 3.908408 57 6 0 -4.751842 1.847255 4.258949 58 1 0 -7.556246 -1.721109 3.464049 59 6 0 -8.310801 -3.425186 -3.757343 60 6 0 -6.447306 -0.122309 5.325038 61 6 0 -4.956671 1.764113 5.601045 62 6 0 -7.266738 -2.322814 -5.641236 63 1 0 -5.971455 -0.682648 -5.231714 64 1 0 -4.097380 2.608696 3.843772 65 6 0 -5.816913 0.763954 6.141889 66 6 0 -8.122761 -3.326676 -5.100821 67 1 0 -8.963770 -4.189526 -3.345141 68 1 0 -7.103699 -0.883747 5.737094 69 1 0 -4.464976 2.461833 6.271636 70 1 0 -7.131785 -2.261703 -6.716579 71 1 0 -5.966052 0.715791 7.216120 72 1 0 -8.625992 -4.014405 -5.773295 73 6 0 4.340227 -2.251922 1.861785 74 1 0 4.413722 -1.798934 2.847567 75 6 0 3.077152 -2.441037 1.295897 76 6 0 5.511747 -2.628758 1.200669 77 6 0 2.979029 -3.050728 -0.018324 78 6 0 1.891981 -2.059074 1.955070 79 6 0 6.788292 -2.443395 1.766730 80 6 0 5.413876 -3.234598 -0.115277 81 6 0 4.150712 -3.426473 -0.679713 82 6 0 1.702044 -3.240568 -0.581659 83 6 0 6.599508 -3.610084 -0.776867 84 6 0 7.944764 -2.820539 1.106138 85 1 0 6.863006 -1.992722 2.753592 86 6 0 0.643793 -2.245418 1.386198 87 1 0 1.964105 -1.603437 2.939934 88 1 0 4.077343 -3.882778 -1.664020 89 6 0 7.847331 -3.421645 -0.208542 90 1 0 6.528101 -4.063352 -1.762826 91 6 0 9.242423 -2.640227 1.676747 92 6 0 0.545736 -2.857592 0.076313 93 6 0 -0.562209 -1.849018 2.044164 94 1 0 1.626715 -3.700115 -1.564517 95 6 0 9.054032 -3.802395 -0.872830 96 6 0 -0.752591 -3.039322 -0.492852 97 6 0 -1.776038 -2.035281 1.458148 98 6 0 10.362972 -3.020347 1.005824 99 1 0 9.314064 -2.191550 2.663690 100 1 0 -0.487735 -1.391800 3.027128 101 6 0 -1.872303 -2.641299 0.170349 102 6 0 10.267309 -3.609703 -0.288929 103 1 0 8.980363 -4.252612 -1.858973 104 1 0 -0.825516 -3.502584 -1.473158 105 1 0 -2.683287 -1.721500 1.966260 106 1 0 11.341396 -2.877963 1.454000 107 1 0 -2.851681 -2.780421 -0.276878 108 1 0 11.174494 -3.905688 -0.806651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0435196 0.0161100 0.0147358 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8108.1285572832 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20583807 A.U. after 13 cycles Convg = 0.2758D-08 -V/T = 2.0145 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000209216 -0.000005751 0.000014087 2 1 -0.000355313 -0.000027366 -0.000012637 3 6 -0.000882780 -0.000381687 -0.000019529 4 6 -0.000933922 0.000281943 -0.000022411 5 6 0.000989105 -0.000346837 0.000052068 6 6 0.000145931 0.000576515 0.000010693 7 6 0.000190712 -0.000608025 0.000031518 8 6 0.000988058 0.000301762 0.000065701 9 6 -0.000445233 0.000015470 0.000015650 10 6 -0.000405053 0.000703309 0.000002964 11 6 -0.000363406 -0.000655838 0.000031643 12 6 -0.000391991 0.000749980 -0.000018909 13 1 -0.000425937 0.000077206 -0.000014023 14 6 -0.000266446 -0.000857076 -0.000028180 15 1 -0.000301261 -0.000122627 -0.000029169 16 1 0.000279822 0.000001405 0.000059202 17 6 0.000333488 0.000731864 0.000061895 18 1 0.000299045 0.000094961 0.000061143 19 6 -0.000011770 -0.000681614 0.000006320 20 6 0.000291152 -0.000778873 0.000024425 21 6 -0.000052323 0.000588415 -0.000013724 22 1 0.000229557 -0.000101866 0.000071821 23 6 -0.000109494 -0.000702007 0.000064260 24 6 -0.000057158 0.000615348 -0.000000310 25 6 0.000603651 -0.000657533 0.000012046 26 6 0.000468107 0.000704609 0.000018657 27 1 -0.000436376 0.000085829 -0.000008862 28 1 -0.000254381 -0.000110464 -0.000042532 29 6 -0.000563688 -0.000531838 -0.000039905 30 6 -0.000661101 0.000565927 0.000065445 31 1 0.000257966 0.000095447 0.000071064 32 1 0.000142464 -0.000150693 0.000025725 33 1 -0.000169448 -0.000174912 -0.000039607 34 1 -0.000236694 0.000108791 -0.000006216 35 1 0.000183748 -0.000157593 0.000011983 36 1 0.000133257 0.000183051 0.000049030 37 6 0.000215847 -0.000224264 -0.000329655 38 1 -0.000130637 0.000038883 0.000029492 39 6 -0.000915486 0.000611503 -0.000049880 40 6 -0.000623477 0.000374078 0.000528620 41 6 0.000562926 -0.000460005 -0.000529433 42 6 0.000353450 -0.000297561 0.000866330 43 6 0.000068888 -0.000092487 -0.000675278 44 6 0.000736310 -0.000521756 0.000056902 45 6 -0.000323721 0.000166496 0.000067141 46 6 -0.000154868 0.000101585 0.000696155 47 6 -0.000383270 0.000183333 -0.000537571 48 6 -0.000072753 0.000041534 0.000800194 49 1 -0.000105644 0.000038673 0.000122855 50 6 -0.000284732 0.000125118 -0.000634076 51 1 -0.000248657 0.000119468 -0.000006606 52 1 0.000061330 -0.000066914 -0.000011458 53 6 0.000310809 -0.000207906 0.000574569 54 1 0.000101924 -0.000079737 0.000091866 55 6 -0.000120610 0.000038166 -0.000666388 56 6 0.000037826 -0.000126432 -0.000748086 57 6 0.000123106 -0.000038678 0.000616392 58 1 0.000059128 -0.000056420 -0.000111814 59 6 -0.000186817 0.000070140 -0.000603164 60 6 0.000069071 -0.000045028 0.000629803 61 6 0.000420337 -0.000334130 -0.000793941 62 6 0.000752222 -0.000465340 0.000436684 63 1 -0.000070461 0.000034366 0.000125262 64 1 -0.000139383 0.000057860 -0.000058668 65 6 -0.000755899 0.000454349 -0.000299031 66 6 -0.000507511 0.000346944 0.000713130 67 1 0.000097972 -0.000061299 0.000097367 68 1 0.000018866 -0.000037928 -0.000142173 69 1 -0.000130087 0.000053306 -0.000061327 70 1 -0.000080901 0.000050523 0.000126393 71 1 0.000070880 -0.000064560 -0.000161330 72 1 0.000132758 -0.000079768 0.000090711 73 6 0.000200321 -0.000008629 0.000311219 74 1 0.000045136 -0.000006076 -0.000170645 75 6 -0.000127131 -0.000225505 -0.000921371 76 6 -0.000180509 0.000343760 -0.000921884 77 6 0.000297466 -0.000282193 0.000894902 78 6 0.000170272 0.000592156 0.000255296 79 6 0.000211081 -0.000643264 0.000262349 80 6 0.000237465 0.000320493 0.000866815 81 6 -0.000051939 0.000061150 -0.000324074 82 6 -0.000042735 0.000793961 -0.000262505 83 6 -0.000028971 -0.000582881 -0.000262751 84 6 -0.000040189 0.000762581 -0.000316529 85 1 0.000014163 0.000095599 -0.000169208 86 6 0.000114056 -0.000517557 -0.000317691 87 1 0.000065239 -0.000120867 -0.000222497 88 1 0.000084053 0.000052431 0.000141730 89 6 0.000060970 0.000686383 0.000246944 90 1 0.000061155 0.000150964 0.000139816 91 6 0.000088954 -0.000705847 0.000030727 92 6 0.000180143 -0.000740027 0.000280443 93 6 0.000160167 0.000503278 -0.000036562 94 1 0.000129115 -0.000032271 0.000193520 95 6 0.000024211 -0.000593001 -0.000025091 96 6 0.000057228 0.001018582 0.000055863 97 6 0.000424446 -0.000378640 0.000561009 98 6 0.000200892 0.000713740 0.000703932 99 1 -0.000000135 0.000108307 -0.000129900 100 1 0.000087389 -0.000143882 -0.000235922 101 6 -0.000079000 -0.000860753 -0.000832189 102 6 -0.000219178 0.000526171 -0.000708946 103 1 0.000034800 0.000154225 0.000115064 104 1 0.000166586 -0.000017583 0.000205020 105 1 0.000069587 -0.000322536 -0.000297820 106 1 -0.000008315 0.000123368 -0.000119275 107 1 0.000170256 -0.000081279 0.000080739 108 1 0.000042715 0.000180299 0.000148158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018582 RMS 0.000371335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 DE= -7.98D-04 DEPred=-8.04D-04 R= 9.92D-01 SS= 1.41D+00 RLast= 1.20D+00 DXNew= 1.4270D+00 3.5976D+00 Trust test= 9.92D-01 RLast= 1.20D+00 DXMaxT set to 1.43D+00 Linear search step of 2.398 exceeds DXMaxT= 1.427 but not scaled. Quartic linear search produced a step of 2.00000. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.60928 0.00021 -0.14516 0.00000 -0.14516 12.46412 Y1 -0.39014 -0.00001 -0.08198 0.00000 -0.08198 -0.47212 Z1 -1.99508 0.00001 -0.03132 0.00000 -0.03132 -2.02640 X2 14.66397 -0.00036 -0.14327 0.00000 -0.14327 14.52069 Y2 -0.40854 -0.00003 -0.10399 0.00000 -0.10399 -0.51253 Z2 -2.05047 -0.00001 -0.10698 0.00000 -0.10698 -2.15745 X3 11.34990 -0.00088 -0.11551 0.00000 -0.11551 11.23439 Y3 1.92856 -0.00038 -0.06223 0.00000 -0.06223 1.86633 Z3 -1.97423 -0.00002 0.00023 0.00000 0.00023 -1.97400 X4 11.30906 -0.00093 -0.16291 0.00000 -0.16291 11.14615 Y4 -2.68673 0.00028 -0.07492 0.00000 -0.07492 -2.76165 Z4 -1.95093 -0.00002 0.02571 0.00000 0.02571 -1.92522 X5 8.60698 0.00099 -0.12412 0.00000 -0.12412 8.48286 Y5 1.95108 -0.00035 -0.03608 0.00000 -0.03608 1.91500 Z5 -1.90324 0.00005 0.09584 0.00000 0.09584 -1.80741 X6 12.64962 0.00015 -0.10032 0.00000 -0.10032 12.54930 Y6 4.25149 0.00058 -0.07399 0.00000 -0.07399 4.17750 Z6 -2.02237 0.00001 -0.05934 0.00000 -0.05934 -2.08172 X7 12.56759 0.00019 -0.19477 0.00000 -0.19477 12.37281 Y7 -5.03127 -0.00061 -0.08893 0.00000 -0.08893 -5.12020 Z7 -1.98356 0.00003 -0.01755 0.00000 -0.01755 -2.00110 X8 8.56617 0.00099 -0.17142 0.00000 -0.17142 8.39475 Y8 -2.66398 0.00030 -0.04610 0.00000 -0.04610 -2.71007 Z8 -1.87063 0.00007 0.13005 0.00000 0.13005 -1.74058 X9 7.30523 -0.00045 -0.14080 0.00000 -0.14080 7.16443 Y9 -0.34466 0.00002 -0.02770 0.00000 -0.02770 -0.37236 Z9 -1.84723 0.00002 0.16248 0.00000 0.16248 -1.68475 X10 7.34775 -0.00041 -0.09599 0.00000 -0.09599 7.25176 Y10 4.29633 0.00070 -0.02579 0.00000 -0.02579 4.27054 Z10 -1.89668 0.00000 0.11444 0.00000 0.11444 -1.78225 X11 7.26636 -0.00036 -0.18968 0.00000 -0.18968 7.07668 Y11 -4.98684 -0.00066 -0.03107 0.00000 -0.03107 -5.01791 Z11 -1.82128 0.00003 0.18971 0.00000 0.18971 -1.63157 X12 11.26695 -0.00039 -0.21714 0.00000 -0.21714 11.04982 Y12 -7.29985 0.00075 -0.08468 0.00000 -0.08468 -7.38454 Z12 -1.94273 -0.00002 0.03518 0.00000 0.03518 -1.90756 X13 14.62251 -0.00043 -0.19313 0.00000 -0.19313 14.42939 Y13 -5.05157 0.00008 -0.12183 0.00000 -0.12183 -5.17340 Z13 -2.04449 -0.00001 -0.09710 0.00000 -0.09710 -2.14159 X14 11.38824 -0.00027 -0.07792 0.00000 -0.07792 11.31032 Y14 6.54170 -0.00086 -0.05223 0.00000 -0.05223 6.48947 Z14 -2.01564 -0.00003 -0.03674 0.00000 -0.03674 -2.05238 X15 14.70458 -0.00030 -0.09811 0.00000 -0.09811 14.60648 Y15 4.23556 -0.00012 -0.08385 0.00000 -0.08385 4.15171 Z15 -2.06850 -0.00003 -0.12542 0.00000 -0.12542 -2.19391 X16 5.25058 0.00028 -0.14246 0.00000 -0.14246 5.10812 Y16 -0.32558 0.00000 -0.00531 0.00000 -0.00531 -0.33089 Z16 -1.78428 0.00006 0.23984 0.00000 0.23984 -1.54445 X17 8.52967 0.00033 -0.21758 0.00000 -0.21758 8.31209 Y17 -7.27750 0.00073 -0.05424 0.00000 -0.05424 -7.33174 Z17 -1.85719 0.00006 0.14402 0.00000 0.14402 -1.71317 X18 5.21163 0.00030 -0.19105 0.00000 -0.19105 5.02058 Y18 -4.97203 0.00009 -0.01885 0.00000 -0.01885 -4.99088 Z18 -1.75171 0.00006 0.27293 0.00000 0.27293 -1.47878 X19 12.53250 -0.00001 -0.24818 0.00000 -0.24818 12.28432 Y19 -9.68491 -0.00068 -0.09525 0.00000 -0.09525 -9.78016 Z19 -1.98224 0.00001 -0.01630 0.00000 -0.01630 -1.99854 X20 8.65189 0.00029 -0.07843 0.00000 -0.07843 8.57346 Y20 6.56227 -0.00078 -0.02924 0.00000 -0.02924 6.53303 Z20 -1.95685 0.00002 0.04831 0.00000 0.04831 -1.90854 X21 12.69145 -0.00005 -0.06574 0.00000 -0.06574 12.62571 Y21 8.90728 0.00059 -0.06508 0.00000 -0.06508 8.84220 Z21 -2.06756 -0.00001 -0.09654 0.00000 -0.09654 -2.16410 X22 5.29264 0.00023 -0.09763 0.00000 -0.09763 5.19500 Y22 4.31843 -0.00010 0.00477 0.00000 0.00477 4.32321 Z22 -1.84292 0.00007 0.18286 0.00000 0.18286 -1.66006 X23 7.22415 -0.00011 -0.23901 0.00000 -0.23901 6.98515 Y23 -9.64176 -0.00070 -0.03583 0.00000 -0.03583 -9.67759 Z23 -1.81330 0.00006 0.19677 0.00000 0.19677 -1.61653 X24 7.38760 -0.00006 -0.05729 0.00000 -0.05729 7.33031 Y24 8.94861 0.00062 -0.02423 0.00000 -0.02423 8.92438 Z24 -1.96529 0.00000 0.06151 0.00000 0.06151 -1.90378 X25 11.40606 0.00060 -0.05159 0.00000 -0.05159 11.35446 Y25 11.13284 -0.00066 -0.04713 0.00000 -0.04713 11.08571 Z25 -2.07072 0.00001 -0.07598 0.00000 -0.07598 -2.14670 X26 11.20772 0.00047 -0.27320 0.00000 -0.27320 10.93452 Y26 -11.88741 0.00070 -0.08926 0.00000 -0.08926 -11.97667 Z26 -1.94267 0.00002 0.03450 0.00000 0.03450 -1.90817 X27 14.58573 -0.00044 -0.24702 0.00000 -0.24702 14.33871 Y27 -9.69915 0.00009 -0.13030 0.00000 -0.13030 -9.82946 Z27 -2.04558 -0.00001 -0.09853 0.00000 -0.09853 -2.14411 X28 14.74477 -0.00025 -0.06366 0.00000 -0.06366 14.68110 Y28 8.88762 -0.00011 -0.06800 0.00000 -0.06800 8.81962 Z28 -2.10510 -0.00004 -0.15823 0.00000 -0.15823 -2.26333 X29 8.71106 -0.00056 -0.04392 0.00000 -0.04392 8.66714 Y29 11.15442 -0.00053 -0.02573 0.00000 -0.02573 11.12869 Z29 -2.02169 -0.00004 0.00427 0.00000 0.00427 -2.01742 X30 8.51401 -0.00066 -0.26317 0.00000 -0.26317 8.25084 Y30 -11.86546 0.00057 -0.05848 0.00000 -0.05848 -11.92394 Z30 -1.85643 0.00007 0.14354 0.00000 0.14354 -1.71289 X31 5.17130 0.00026 -0.23969 0.00000 -0.23969 4.93160 Y31 -9.62497 0.00010 -0.02701 0.00000 -0.02701 -9.65198 Z31 -1.74042 0.00007 0.28193 0.00000 0.28193 -1.45849 X32 5.33326 0.00014 -0.05858 0.00000 -0.05858 5.27468 Y32 8.95257 -0.00015 -0.00073 0.00000 -0.00073 8.95184 Z32 -1.92928 0.00003 0.11479 0.00000 0.11479 -1.81449 X33 12.42381 -0.00017 -0.02275 0.00000 -0.02275 12.40106 Y33 12.91348 -0.00017 -0.06199 0.00000 -0.06199 12.85149 Z33 -2.11017 -0.00004 -0.12054 0.00000 -0.12054 -2.23072 X34 12.19827 -0.00024 -0.27895 0.00000 -0.27895 11.91931 Y34 -13.68395 0.00011 -0.09424 0.00000 -0.09424 -13.77819 Z34 -1.97482 -0.00001 -0.00720 0.00000 -0.00720 -1.98202 X35 7.72513 0.00018 -0.04998 0.00000 -0.04998 7.67515 Y35 12.95481 -0.00016 -0.02603 0.00000 -0.02603 12.92879 Z35 -2.03191 0.00001 0.01605 0.00000 0.01605 -2.01586 X36 7.49425 0.00013 -0.29852 0.00000 -0.29852 7.19573 Y36 -13.64532 0.00018 -0.04055 0.00000 -0.04055 -13.68587 Z36 -1.82432 0.00005 0.18360 0.00000 0.18360 -1.64071 X37 1.68571 0.00022 -0.12070 0.00000 -0.12070 1.56501 Y37 13.76380 -0.00022 -0.08580 0.00000 -0.08580 13.67800 Z37 -2.98225 -0.00033 0.03580 0.00000 0.03580 -2.94645 X38 3.35981 -0.00013 -0.12165 0.00000 -0.12165 3.23816 Y38 12.67437 0.00004 -0.09288 0.00000 -0.09288 12.58149 Z38 -3.46333 0.00003 0.03702 0.00000 0.03702 -3.42631 X39 1.13422 -0.00092 -0.11691 0.00000 -0.11691 1.01731 Y39 14.23141 0.00061 -0.08579 0.00000 -0.08579 14.14562 Z39 -0.44276 -0.00005 0.03718 0.00000 0.03718 -0.40558 X40 0.15669 -0.00062 -0.10455 0.00000 -0.10455 0.05214 Y40 14.66461 0.00037 -0.07385 0.00000 -0.07385 14.59076 Z40 -4.93622 0.00053 0.02487 0.00000 0.02487 -4.91135 X41 -1.10037 0.00056 -0.11847 0.00000 -0.11847 -1.21884 Y41 15.69662 -0.00046 -0.06658 0.00000 -0.06658 15.63004 Z41 0.18164 -0.00053 0.03155 0.00000 0.03155 0.21319 X42 2.67483 0.00035 -0.12529 0.00000 -0.12529 2.54953 Y42 13.34317 -0.00030 -0.07561 0.00000 -0.07561 13.26755 Z42 1.53915 0.00087 0.04219 0.00000 0.04219 1.58133 X43 0.71431 0.00007 -0.09619 0.00000 -0.09619 0.61812 Y43 14.20977 -0.00009 -0.06054 0.00000 -0.06054 14.14922 Z43 -7.49853 -0.00068 0.02821 0.00000 0.02821 -7.47032 X44 -2.07939 0.00074 -0.10582 0.00000 -0.10582 -2.18521 Y44 16.12454 -0.00052 -0.05585 0.00000 -0.05585 16.06869 Z44 -4.31117 0.00006 0.01955 0.00000 0.01955 -4.29162 X45 -2.63303 -0.00032 -0.10601 0.00000 -0.10601 -2.73904 Y45 16.58973 0.00017 -0.06211 0.00000 -0.06211 16.52762 Z45 -1.77293 0.00007 0.02194 0.00000 0.02194 -1.75099 X46 -1.64203 -0.00015 -0.11335 0.00000 -0.11335 -1.75538 Y46 16.17445 0.00010 -0.05258 0.00000 -0.05258 16.12187 Z46 2.74343 0.00070 0.02510 0.00000 0.02510 2.76853 X47 -3.61075 -0.00038 -0.08270 0.00000 -0.08270 -3.69345 Y47 17.02614 0.00018 -0.03918 0.00000 -0.03918 16.98696 Z47 -6.29247 -0.00054 0.01444 0.00000 0.01444 -6.27802 X48 -0.80566 -0.00007 -0.07502 0.00000 -0.07502 -0.88068 Y48 15.11158 0.00004 -0.03550 0.00000 -0.03550 15.07609 Z48 -9.42595 0.00080 0.01362 0.00000 0.01362 -9.41232 X49 2.39192 -0.00011 -0.10068 0.00000 -0.10068 2.29124 Y49 13.11937 0.00004 -0.06935 0.00000 -0.06935 13.05002 Z49 -7.96738 0.00012 0.02263 0.00000 0.02263 -7.94475 X50 2.12021 -0.00028 -0.12013 0.00000 -0.12013 2.00008 Y50 13.83495 0.00013 -0.05598 0.00000 -0.05598 13.77898 Z50 4.04792 -0.00063 0.04885 0.00000 0.04885 4.09677 X51 4.35553 -0.00025 -0.11737 0.00000 -0.11737 4.23815 Y51 12.25109 0.00012 -0.07672 0.00000 -0.07672 12.17437 Z51 1.08724 -0.00001 0.05817 0.00000 0.05817 1.14541 X52 -4.30536 0.00006 -0.10177 0.00000 -0.10177 -4.40714 Y52 17.68767 -0.00007 -0.05030 0.00000 -0.05030 17.63737 Z52 -1.30385 -0.00001 0.01972 0.00000 0.01972 -1.28413 X53 -3.04091 0.00031 -0.07135 0.00000 -0.07135 -3.11227 Y53 16.56394 -0.00021 -0.02416 0.00000 -0.02416 16.53978 Z53 -8.80275 0.00057 0.00722 0.00000 0.00722 -8.79553 X54 -5.28739 0.00010 -0.08238 0.00000 -0.08238 -5.36978 Y54 18.12013 -0.00008 -0.02814 0.00000 -0.02814 18.09198 Z54 -5.82882 0.00009 -0.00048 0.00000 -0.00048 -5.82930 X55 -0.25004 -0.00012 -0.05939 0.00000 -0.05939 -0.30943 Y55 14.66043 0.00004 -0.01633 0.00000 -0.01633 14.64410 Z55 -12.02950 -0.00067 0.01968 0.00000 0.01968 -12.00982 X56 -0.10837 0.00004 -0.11526 0.00000 -0.11526 -0.22364 Y56 15.29617 -0.00013 -0.04162 0.00000 -0.04162 15.25455 Z56 4.67118 -0.00075 0.04020 0.00000 0.04020 4.71138 X57 3.68641 0.00012 -0.12199 0.00000 -0.12199 3.56442 Y57 12.95155 -0.00004 -0.03530 0.00000 -0.03530 12.91624 Z57 6.06276 0.00062 0.05247 0.00000 0.05247 6.11523 X58 -3.31411 0.00006 -0.10814 0.00000 -0.10814 -3.42225 Y58 17.27342 -0.00006 -0.04104 0.00000 -0.04104 17.23238 Z58 3.21195 -0.00011 0.02690 0.00000 0.02690 3.23886 X59 -4.58494 -0.00019 -0.04515 0.00000 -0.04515 -4.63010 Y59 17.47325 0.00007 -0.00147 0.00000 -0.00147 17.47177 Z59 -10.82278 -0.00060 0.00467 0.00000 0.00467 -10.81811 X60 -0.63742 0.00007 -0.10471 0.00000 -0.10471 -0.74213 Y60 15.78251 -0.00005 -0.01278 0.00000 -0.01278 15.76973 Z60 7.27396 0.00063 0.03087 0.00000 0.03087 7.30483 X61 3.10618 0.00042 -0.11115 0.00000 -0.11115 2.99504 Y61 13.46639 -0.00033 -0.00298 0.00000 -0.00298 13.46341 Z61 8.51328 -0.00079 0.05660 0.00000 0.05660 8.56988 X62 -1.77822 0.00075 -0.04051 0.00000 -0.04051 -1.81873 Y62 15.56592 -0.00047 0.01011 0.00000 0.01011 15.57604 Z62 -13.88720 0.00044 0.00632 0.00000 0.00632 -13.88088 X63 1.42830 -0.00007 -0.06367 0.00000 -0.06367 1.36463 Y63 13.57266 0.00003 -0.02306 0.00000 -0.02306 13.54960 Z63 -12.49361 0.00013 0.01223 0.00000 0.01223 -12.48138 X64 5.35866 -0.00014 -0.12128 0.00000 -0.12128 5.23738 Y64 11.85863 0.00006 -0.04621 0.00000 -0.04621 11.81242 Z64 5.58872 -0.00006 0.07228 0.00000 0.07228 5.66099 X65 0.91082 -0.00076 -0.09820 0.00000 -0.09820 0.81262 Y65 14.90256 0.00045 0.00539 0.00000 0.00539 14.90795 Z65 9.12746 -0.00030 0.04405 0.00000 0.04405 9.17151 X66 -3.97943 -0.00051 -0.02935 0.00000 -0.02935 -4.00877 Y66 16.99327 0.00035 0.01419 0.00000 0.01419 17.00747 Z66 -13.27420 0.00071 -0.00239 0.00000 -0.00239 -13.27659 X67 -6.26141 0.00010 -0.04625 0.00000 -0.04625 -6.30765 Y67 18.56235 -0.00006 0.00781 0.00000 0.00781 18.57016 Z67 -10.35485 0.00010 -0.01320 0.00000 -0.01320 -10.36805 X68 -2.30920 0.00002 -0.09825 0.00000 -0.09825 -2.40745 Y68 16.87869 -0.00004 -0.00225 0.00000 -0.00225 16.87644 Z68 7.74190 -0.00014 0.03682 0.00000 0.03682 7.77871 X69 4.31623 -0.00013 -0.09658 0.00000 -0.09658 4.21965 Y69 12.78533 0.00005 0.00751 0.00000 0.00751 12.79284 Z69 10.02312 -0.00006 0.05185 0.00000 0.05185 10.07497 X70 -1.32983 -0.00008 -0.01253 0.00000 -0.01253 -1.34235 Y70 15.20670 0.00005 0.01545 0.00000 0.01545 15.22215 Z70 -15.85639 0.00013 0.00997 0.00000 0.00997 -15.84643 X71 0.48371 0.00007 -0.10408 0.00000 -0.10408 0.37963 Y71 15.29125 -0.00006 0.04075 0.00000 0.04075 15.33200 Z71 11.09600 -0.00016 0.03800 0.00000 0.03800 11.13400 X72 -5.17289 0.00013 -0.02368 0.00000 -0.02368 -5.19657 Y72 17.69807 -0.00008 0.04132 0.00000 0.04132 17.73939 Z72 -14.78654 0.00009 0.00305 0.00000 0.00305 -14.78349 X73 -1.27777 0.00020 0.27408 0.00000 0.27408 -1.00369 Y73 -5.29819 -0.00001 0.08857 0.00000 0.08857 -5.20962 Z73 1.81599 0.00031 -0.08334 0.00000 -0.08334 1.73265 X74 -0.70172 0.00005 0.31561 0.00000 0.31561 -0.38610 Y74 -5.21850 -0.00001 0.08964 0.00000 0.08964 -5.12887 Z74 3.78681 -0.00017 -0.09258 0.00000 -0.09258 3.69422 X75 -1.74014 -0.00013 0.28429 0.00000 0.28429 -1.45584 Y75 -3.04214 -0.00023 0.09491 0.00000 0.09491 -2.94723 Z75 0.52569 -0.00092 -0.07954 0.00000 -0.07954 0.44615 X76 -1.53636 -0.00018 0.21741 0.00000 0.21741 -1.31894 Y76 -7.65378 0.00034 0.08092 0.00000 0.08092 -7.57286 Z76 0.65263 -0.00092 -0.06159 0.00000 -0.06159 0.59104 X77 -2.51887 0.00030 0.21990 0.00000 0.21990 -2.29897 Y77 -3.14947 -0.00028 0.09231 0.00000 0.09231 -3.05716 Z77 -2.10333 0.00089 -0.07129 0.00000 -0.07129 -2.17462 X78 -1.47443 0.00017 0.35732 0.00000 0.35732 -1.11711 Y78 -0.66002 0.00059 0.09693 0.00000 0.09693 -0.56309 Z78 1.68482 0.00026 -0.10580 0.00000 -0.10580 1.57901 X79 -1.07810 0.00021 0.20428 0.00000 0.20428 -0.87381 Y79 -9.93590 -0.00064 0.08078 0.00000 0.08078 -9.85512 Z79 1.94421 0.00026 -0.06488 0.00000 -0.06488 1.87933 X80 -2.30740 0.00024 0.16358 0.00000 0.16358 -2.14382 Y80 -7.76087 0.00032 0.07881 0.00000 0.07881 -7.68206 Z80 -1.97853 0.00087 -0.05636 0.00000 -0.05636 -2.03489 X81 -2.77532 -0.00005 0.16509 0.00000 0.16509 -2.61023 Y81 -5.50514 0.00006 0.08496 0.00000 0.08496 -5.42018 Z81 -3.26688 -0.00032 -0.04980 0.00000 -0.04980 -3.31668 X82 -2.98631 -0.00004 0.22746 0.00000 0.22746 -2.75885 Y82 -0.86727 0.00079 0.09252 0.00000 0.09252 -0.77476 Z82 -3.39109 -0.00026 -0.06581 0.00000 -0.06581 -3.45690 X83 -2.56030 -0.00003 0.11529 0.00000 0.11529 -2.44501 Y83 -10.14261 -0.00058 0.07803 0.00000 0.07803 -10.06458 Z83 -3.14036 -0.00026 -0.03667 0.00000 -0.03667 -3.17703 X84 -1.34065 -0.00004 0.14894 0.00000 0.14894 -1.19171 Y84 -12.26334 0.00076 0.06931 0.00000 0.06931 -12.19403 Z84 0.77955 -0.00032 -0.04718 0.00000 -0.04718 0.73237 X85 -0.50638 0.00001 0.23904 0.00000 0.23904 -0.26734 Y85 -9.85892 0.00010 0.07128 0.00000 0.07128 -9.78763 Z85 3.91659 -0.00017 -0.07184 0.00000 -0.07184 3.84475 X86 -1.92759 0.00011 0.37787 0.00000 0.37787 -1.54972 Y86 1.56848 -0.00052 0.10760 0.00000 0.10760 1.67608 Z86 0.39187 -0.00032 -0.10887 0.00000 -0.10887 0.28299 X87 -0.89349 0.00007 0.40613 0.00000 0.40613 -0.48736 Y87 -0.57725 -0.00012 0.10870 0.00000 0.10870 -0.46854 Z87 3.65443 -0.00022 -0.11754 0.00000 -0.11754 3.53689 X88 -3.35792 0.00008 0.12224 0.00000 0.12224 -3.23568 Y88 -5.58567 0.00005 0.08347 0.00000 0.08347 -5.50220 Z88 -5.23582 0.00014 -0.04000 0.00000 -0.04000 -5.27582 X89 -2.10317 0.00006 0.10657 0.00000 0.10657 -1.99660 Y89 -12.36999 0.00069 0.06797 0.00000 0.06797 -12.30202 Z89 -1.84792 0.00025 -0.03689 0.00000 -0.03689 -1.88481 X90 -3.13637 0.00006 0.08159 0.00000 0.08159 -3.05478 Y90 -10.22629 0.00015 0.06627 0.00000 0.06627 -10.16002 Z90 -5.11128 0.00014 -0.02902 0.00000 -0.02902 -5.14030 X91 -0.88850 0.00009 0.12742 0.00000 0.12742 -0.76109 Y91 -14.58565 -0.00071 0.07240 0.00000 0.07240 -14.51325 Z91 2.08132 0.00003 -0.04605 0.00000 -0.04605 2.03528 X92 -2.71215 0.00018 0.30581 0.00000 0.30581 -2.40634 Y92 1.46093 -0.00074 0.10489 0.00000 0.10489 1.56582 Z92 -2.22972 0.00028 -0.09019 0.00000 -0.09019 -2.31992 X93 -1.63924 0.00016 0.48026 0.00000 0.48026 -1.15897 Y93 3.99285 0.00050 0.10751 0.00000 0.10751 4.10036 Z93 1.54958 -0.00004 -0.14121 0.00000 -0.14121 1.40837 X94 -3.57576 0.00013 0.17461 0.00000 0.17461 -3.40115 Y94 -0.94474 -0.00003 0.10132 0.00000 0.10132 -0.84342 Z94 -5.35849 0.00019 -0.05354 0.00000 -0.05354 -5.41203 X95 -2.36053 0.00002 0.05499 0.00000 0.05499 -2.30555 Y95 -14.79270 -0.00059 0.07027 0.00000 0.07027 -14.72243 Z95 -3.01312 -0.00003 -0.01838 0.00000 -0.01838 -3.03150 X96 -3.16748 0.00006 0.33406 0.00000 0.33406 -2.83342 Y96 3.78433 0.00102 0.10262 0.00000 0.10262 3.88695 Z96 -3.52929 0.00006 -0.09276 0.00000 -0.09276 -3.62205 X97 -2.07997 0.00042 0.51386 0.00000 0.51386 -1.56611 Y97 6.15513 -0.00038 0.11759 0.00000 0.11759 6.27272 Z97 0.22970 0.00056 -0.15158 0.00000 -0.15158 0.07812 X98 -1.16139 0.00020 0.07228 0.00000 0.07228 -1.08910 Y98 -16.84771 0.00071 0.06203 0.00000 0.06203 -16.78568 Z98 0.89136 0.00070 -0.03155 0.00000 -0.03155 0.85981 X99 -0.32118 0.00000 0.15645 0.00000 0.15645 -0.16473 Y99 -14.50338 0.00011 0.06040 0.00000 0.06040 -14.44297 Z99 4.05288 -0.00013 -0.05181 0.00000 -0.05181 4.00106 X100 -1.05433 0.00009 0.53474 0.00000 0.53474 -0.51959 Y100 4.07138 -0.00014 0.12197 0.00000 0.12197 4.19335 Z100 3.51643 -0.00024 -0.15519 0.00000 -0.15519 3.36123 X101 -2.85900 -0.00008 0.43941 0.00000 0.43941 -2.41959 Y101 6.04816 -0.00086 0.11489 0.00000 0.11489 6.16305 Z101 -2.34879 -0.00083 -0.12156 0.00000 -0.12156 -2.47035 X102 -1.90739 -0.00022 0.03905 0.00000 0.03905 -1.86834 Y102 -16.95268 0.00053 0.06125 0.00000 0.06125 -16.89142 Z102 -1.69553 -0.00071 -0.01293 0.00000 -0.01293 -1.70846 X103 -2.93138 0.00003 0.02732 0.00000 0.02732 -2.90405 Y103 -14.87145 0.00015 0.05598 0.00000 0.05598 -14.81548 Z103 -4.98389 0.00012 -0.01183 0.00000 -0.01183 -4.99572 X104 -3.76404 0.00017 0.27184 0.00000 0.27184 -3.49220 Y104 3.70178 -0.00002 0.11365 0.00000 0.11365 3.81543 Z104 -5.49257 0.00021 -0.07733 0.00000 -0.07733 -5.56991 X105 -1.83788 0.00007 0.60617 0.00000 0.60617 -1.23170 Y105 7.98406 -0.00032 0.11587 0.00000 0.11587 8.09993 Z105 1.12932 -0.00030 -0.16349 0.00000 -0.16349 0.96582 X106 -0.81364 -0.00001 0.05806 0.00000 0.05806 -0.75558 Y106 -18.59519 0.00012 0.06823 0.00000 0.06823 -18.52695 Z106 1.90808 -0.00012 -0.01243 0.00000 -0.01243 1.89564 X107 -3.20117 0.00017 0.46286 0.00000 0.46286 -2.73831 Y107 7.79829 -0.00008 0.11013 0.00000 0.11013 7.90842 Z107 -3.36300 0.00008 -0.14181 0.00000 -0.14181 -3.50481 X108 -2.11374 0.00004 -0.00671 0.00000 -0.00671 -2.12045 Y108 -18.77840 0.00018 0.06550 0.00000 0.06550 -18.71290 Z108 -2.60829 0.00015 -0.01612 0.00000 -0.01612 -2.62440 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.606173 0.001800 NO RMS Displacement 0.133245 0.001200 NO Predicted change in Energy=-7.290348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.513810 4.863324 -1.249714 2 1 0 2.660469 5.910172 -1.518503 3 6 0 1.212929 4.396757 -1.036277 4 6 0 3.633244 4.032161 -1.134756 5 6 0 1.019177 2.994976 -0.681349 6 6 0 0.081699 5.227250 -1.153711 7 6 0 4.943501 4.493566 -1.360670 8 6 0 3.438713 2.632320 -0.770386 9 6 0 2.138321 2.165713 -0.555128 10 6 0 -0.291851 2.526374 -0.481439 11 6 0 4.568048 1.800550 -0.651874 12 6 0 6.049108 3.660860 -1.248468 13 1 0 5.096477 5.538644 -1.634725 14 6 0 -1.206841 4.751919 -0.952112 15 1 0 0.221511 6.277178 -1.412351 16 1 0 1.991495 1.119933 -0.281528 17 6 0 5.855204 2.269066 -0.880329 18 1 0 4.429307 0.755025 -0.372223 19 6 0 7.378666 4.122323 -1.484048 20 6 0 -1.397906 3.355247 -0.610575 21 6 0 -2.359968 5.585197 -1.070485 22 1 0 -0.445305 1.479467 -0.216880 23 6 0 7.003381 1.428910 -0.768469 24 6 0 -2.729288 2.881037 -0.419067 25 6 0 -3.615189 5.087313 -0.873912 26 6 0 8.446916 3.280224 -1.368957 27 1 0 7.529253 5.166074 -1.760420 28 1 0 -2.221425 6.635625 -1.322124 29 6 0 -3.803399 3.714827 -0.544764 30 6 0 8.256524 1.916415 -1.005596 31 1 0 6.865762 0.385094 -0.486377 32 1 0 -2.870810 1.829905 -0.172427 33 1 0 -4.476872 5.743341 -0.968604 34 1 0 9.450118 3.655885 -1.554407 35 1 0 -4.809256 3.328659 -0.396202 36 1 0 9.115165 1.255164 -0.916120 37 6 0 -5.628277 0.140199 -0.265221 38 1 0 -4.967077 0.882946 -0.708191 39 6 0 -5.804559 0.125411 1.121075 40 6 0 -6.282616 -0.759042 -1.112908 41 6 0 -6.699088 -0.868027 1.701926 42 6 0 -5.166260 1.039110 1.979312 43 6 0 -6.119576 -0.734668 -2.509631 44 6 0 -7.173791 -1.753463 -0.531623 45 6 0 -7.345913 -1.772048 0.854890 46 6 0 -6.886750 -0.874018 3.095349 47 6 0 -7.831595 -2.651921 -1.390775 48 6 0 -6.779473 -1.623539 -3.346388 49 1 0 -5.456743 0.008379 -2.949855 50 6 0 -5.366626 1.024126 3.353820 51 1 0 -4.504026 1.794146 1.557754 52 1 0 -8.014259 -2.512464 1.291000 53 6 0 -7.662945 -2.616254 -2.767597 54 1 0 -8.498728 -3.398597 -0.963422 55 6 0 -6.622670 -1.599346 -4.763362 56 6 0 -6.255906 0.036098 3.931050 57 6 0 -4.733035 1.958395 4.225761 58 1 0 -7.555273 -1.613431 3.533159 59 6 0 -8.330020 -3.522053 -3.644215 60 6 0 -6.453092 0.044585 5.343181 61 6 0 -4.955868 1.929992 5.571654 62 6 0 -7.283002 -2.486712 -5.562107 63 1 0 -5.962123 -0.855220 -5.202051 64 1 0 -4.066969 2.702907 3.795910 65 6 0 -5.826792 0.959917 6.137248 66 6 0 -8.147438 -3.461394 -4.994762 67 1 0 -8.993700 -4.269704 -3.216242 68 1 0 -7.119383 -0.693959 5.782581 69 1 0 -4.465440 2.654758 6.215406 70 1 0 -7.147399 -2.447520 -6.639392 71 1 0 -5.996506 0.947747 7.210743 72 1 0 -8.667727 -4.163027 -5.641275 73 6 0 4.291424 -2.073200 1.874172 74 1 0 4.368309 -1.567042 2.835429 75 6 0 3.025316 -2.267613 1.314537 76 6 0 5.462636 -2.506906 1.244195 77 6 0 2.922512 -2.953300 0.031933 78 6 0 1.844291 -1.821132 1.938291 79 6 0 6.738778 -2.317342 1.804876 80 6 0 5.360404 -3.183597 -0.042839 81 6 0 4.093847 -3.384970 -0.598660 82 6 0 1.645604 -3.149911 -0.524192 83 6 0 6.542586 -3.611442 -0.675005 84 6 0 7.896861 -2.751206 1.173071 85 1 0 6.822062 -1.817494 2.768832 86 6 0 0.591200 -2.007962 1.371146 87 1 0 1.914577 -1.308073 2.896840 88 1 0 4.017224 -3.895051 -1.557926 89 6 0 7.795621 -3.416687 -0.111318 90 1 0 6.473820 -4.114746 -1.638320 91 6 0 9.192035 -2.570364 1.741696 92 6 0 0.488440 -2.698984 0.099120 93 6 0 -0.607842 -1.532514 1.987116 94 1 0 1.561075 -3.667387 -1.479354 95 6 0 8.996976 -3.851602 -0.746185 96 6 0 -0.807470 -2.877794 -0.469391 97 6 0 -1.825711 -1.714028 1.397804 98 6 0 10.313491 -3.007444 1.097969 99 1 0 9.273228 -2.075509 2.706901 100 1 0 -0.536331 -1.015054 2.942080 101 6 0 -1.926362 -2.398351 0.153771 102 6 0 10.214702 -3.654992 -0.163442 103 1 0 8.927632 -4.349013 -1.711016 104 1 0 -0.891255 -3.403301 -1.419260 105 1 0 -2.725298 -1.331425 1.878712 106 1 0 11.288905 -2.861061 1.553825 107 1 0 -2.902925 -2.536676 -0.302690 108 1 0 11.115371 -3.997325 -0.666840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0447830 0.0161674 0.0149101 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8153.4912474001 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20633498 A.U. after 13 cycles Convg = 0.6708D-08 -V/T = 2.0146 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.001643749 -0.000132601 -0.000070477 2 1 -0.002263433 -0.000012850 0.000143032 3 6 -0.004557009 -0.001837120 0.000199243 4 6 -0.004665240 0.001832390 0.000165936 5 6 0.005098397 -0.002033636 -0.000163620 6 6 0.001215301 0.003368395 -0.000021177 7 6 0.001328210 -0.003727278 0.000032539 8 6 0.005248965 0.001629112 -0.000220335 9 6 -0.002290839 0.000241687 0.000106354 10 6 -0.001902490 0.004247552 0.000024233 11 6 -0.001770235 -0.003786827 0.000169891 12 6 -0.001555112 0.004319060 0.000019463 13 1 -0.002530351 0.000612142 0.000129179 14 6 -0.001317355 -0.004353246 0.000037316 15 1 -0.001977199 -0.000594955 0.000041739 16 1 0.002209126 -0.000004823 -0.000128128 17 6 0.001861309 0.004088179 -0.000079324 18 1 0.002370597 0.000576625 -0.000177526 19 6 0.000239129 -0.004463495 0.000013768 20 6 0.001257317 -0.004335837 0.000060754 21 6 0.000098344 0.003941405 -0.000010550 22 1 0.001893556 -0.000588067 -0.000006844 23 6 -0.000374016 -0.004695129 0.000182011 24 6 -0.000436187 0.004152521 -0.000095337 25 6 0.003818837 -0.002967182 0.000056958 26 6 0.003475779 0.003453599 -0.000088025 27 1 -0.002534283 0.000710040 0.000152821 28 1 -0.001769659 -0.000641817 0.000007622 29 6 -0.003608980 -0.002723406 -0.000034302 30 6 -0.003780538 0.002960340 0.000228006 31 1 0.002291402 0.000668935 -0.000172264 32 1 0.001268032 -0.000699927 0.000091990 33 1 -0.001388037 -0.000752636 -0.000006905 34 1 -0.001391184 0.000637646 0.000057600 35 1 0.001322553 -0.000626158 0.000040357 36 1 0.001429352 0.000864412 0.000000648 37 6 0.001699241 -0.001220778 -0.001628316 38 1 -0.000784283 0.000440179 0.000269388 39 6 -0.004584722 0.003345497 -0.000474132 40 6 -0.003033862 0.002073035 0.002738727 41 6 0.003144404 -0.002313181 -0.002859073 42 6 0.002472772 -0.001339002 0.004569494 43 6 0.000545270 -0.000467346 -0.004093179 44 6 0.004006375 -0.002662306 0.000560219 45 6 -0.001814076 0.001164628 0.000430582 46 6 -0.000700013 0.000666039 0.004141627 47 6 -0.002137245 0.001234841 -0.003242323 48 6 -0.000079086 0.000070614 0.004314400 49 1 -0.000603759 0.000386988 0.000735682 50 6 -0.001251240 0.000657349 -0.003759736 51 1 -0.001363478 0.000708121 -0.000197037 52 1 0.000654458 -0.000462875 -0.000185376 53 6 0.001583586 -0.000986184 0.003413684 54 1 0.000818871 -0.000532775 0.000477918 55 6 -0.000607993 0.000231146 -0.004463325 56 6 0.000086009 -0.000440599 -0.004170405 57 6 0.001227777 -0.000369256 0.004075750 58 1 0.000595166 -0.000408847 -0.000722138 59 6 -0.001214896 0.000599215 -0.004029053 60 6 0.000590440 -0.000149750 0.004254782 61 6 0.003168441 -0.002362401 -0.004158880 62 6 0.004634155 -0.002934452 0.001854201 63 1 -0.000466866 0.000303194 0.000797252 64 1 -0.000807557 0.000458138 -0.000437179 65 6 -0.004552964 0.002796849 -0.001305934 66 6 -0.003431136 0.002324452 0.003787913 67 1 0.000759909 -0.000464683 0.000583570 68 1 0.000370272 -0.000337703 -0.000942180 69 1 -0.000839132 0.000429680 -0.000215965 70 1 -0.000695280 0.000432596 0.000657804 71 1 0.000745140 -0.000588384 -0.000863905 72 1 0.000964201 -0.000623336 0.000315546 73 6 0.000732848 -0.000255583 0.001977999 74 1 -0.000245468 -0.000151832 -0.001173758 75 6 -0.001079408 -0.001394066 -0.004460673 76 6 -0.001296356 0.001843606 -0.004546785 77 6 0.001441668 -0.001626958 0.004647562 78 6 0.000560776 0.003319386 0.001487548 79 6 0.000674105 -0.004046797 0.001643473 80 6 0.001177157 0.001785136 0.004473437 81 6 -0.000587475 0.000330840 -0.001906629 82 6 -0.000496526 0.004731561 -0.001433515 83 6 -0.000386238 -0.003530201 -0.001457322 84 6 -0.000310372 0.004245324 -0.001293336 85 1 -0.000281252 0.000472921 -0.001107051 86 6 0.000219680 -0.003065673 -0.001111815 87 1 -0.000244789 -0.000854911 -0.001374950 88 1 0.000415866 0.000206054 0.001156658 89 6 0.000168068 0.003848777 0.001064702 90 1 0.000303141 0.000797392 0.001042288 91 6 0.000304090 -0.004790895 0.000346404 92 6 0.000604179 -0.004186672 0.001336884 93 6 0.000190157 0.003160311 -0.000014352 94 1 0.000612059 -0.000313168 0.001412789 95 6 -0.000002904 -0.004045888 -0.000202616 96 6 0.000114026 0.006412768 0.000267596 97 6 0.001774866 -0.002077337 0.003798264 98 6 0.001325475 0.003537554 0.004610566 99 1 -0.000232247 0.000585384 -0.000907660 100 1 -0.000270137 -0.001057683 -0.001396846 101 6 -0.001560762 -0.004664370 -0.004914185 102 6 -0.001438829 0.002501567 -0.004554708 103 1 0.000221217 0.000878293 0.000853153 104 1 0.000739207 -0.000259515 0.001513452 105 1 -0.000717874 -0.002070755 -0.001732939 106 1 -0.000185237 0.000474086 -0.000927224 107 1 0.000368214 -0.000566636 0.000839603 108 1 0.000332366 0.000842228 0.001126936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412768 RMS 0.002136140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 Eigenvalues --- -0.00005 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00022 0.00048 0.00048 0.00050 Eigenvalues --- 0.00099 0.00100 0.00100 0.00298 0.00299 Eigenvalues --- 0.00299 0.00324 0.00325 0.00326 0.00404 Eigenvalues --- 0.00404 0.00404 0.00912 0.00912 0.00912 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01485 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02464 0.02511 Eigenvalues --- 0.02522 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02830 0.02887 0.02905 0.03755 0.03762 Eigenvalues --- 0.03764 0.03773 0.03776 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04593 0.04596 0.04598 Eigenvalues --- 0.05188 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05877 0.05921 0.05940 0.06041 Eigenvalues --- 0.06042 0.06043 0.06699 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06959 Eigenvalues --- 0.06963 0.07099 0.07103 0.07118 0.07554 Eigenvalues --- 0.07582 0.07633 0.07658 0.07669 0.07670 Eigenvalues --- 0.08553 0.08555 0.08556 0.09449 0.09459 Eigenvalues --- 0.09476 0.09793 0.09873 0.10066 0.10182 Eigenvalues --- 0.10280 0.10297 0.10449 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11241 0.11292 0.11317 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12161 0.12163 Eigenvalues --- 0.12250 0.13682 0.13682 0.13683 0.14299 Eigenvalues --- 0.14323 0.14328 0.14686 0.14747 0.14941 Eigenvalues --- 0.14944 0.14946 0.14960 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22198 Eigenvalues --- 0.22297 0.22325 0.22968 0.22970 0.23089 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28423 0.28430 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31903 0.31909 0.31910 Eigenvalues --- 0.33110 0.33155 0.33170 0.33816 0.33838 Eigenvalues --- 0.33844 0.33962 0.34024 0.34314 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36006 0.37298 0.37694 Eigenvalues --- 0.37695 0.37697 0.37697 0.39101 0.40057 Eigenvalues --- 0.40720 0.40852 0.43045 0.43047 0.43048 Eigenvalues --- 0.45318 0.45360 0.45550 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50453 Eigenvalues --- 0.50471 0.50474 0.54782 0.54890 0.54925 Eigenvalues --- 0.58210 0.58297 0.58564 0.63049 0.63052 Eigenvalues --- 0.63069 0.67307 0.67324 0.67391 0.71255 Eigenvalues --- 0.71303 0.71401 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73741 0.76240 0.76249 Eigenvalues --- 0.76273 0.81798 0.81806 0.81808 0.92764 Eigenvalues --- 0.92803 0.92810 1.02656 1.02660 1.02755 Eigenvalues --- 1.03495 1.03503 1.03529 1.05836 1.05882 Eigenvalues --- 1.06023 1.12897 1.12916 1.12925 1.18459 Eigenvalues --- 1.18476 1.18511 1.21493 1.21596 1.21621 Eigenvalues --- 1.21628 1.21639 1.21654 1.27458 1.27568 Eigenvalues --- 1.28032 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36288 1.36293 Eigenvalues --- 1.39047 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49843 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56515 1.57552 1.57553 1.62554 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72674 1.72686 Eigenvalues --- 1.78183 1.78196 1.78210 RFO step: Lambda=-1.44210019D-03 EMin=-4.55156769D-05 Quartic linear search produced a step of -0.21932. TrRot= 0.000343 0.000374 -0.000022 0.216455 0.000065 -0.216491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.46412 0.00164 0.03184 -0.03433 -0.00230 12.46182 Y1 -0.47212 -0.00013 0.01798 -0.00565 0.01223 -0.45990 Z1 -2.02640 -0.00007 0.00687 0.01975 0.02581 -2.00059 X2 14.52069 -0.00226 0.03142 -0.03896 -0.00735 14.51335 Y2 -0.51253 -0.00001 0.02281 -0.00231 0.02031 -0.49221 Z2 -2.15745 0.00014 0.02346 0.03846 0.06100 -2.09645 X3 11.23439 -0.00456 0.02533 -0.03973 -0.01410 11.22029 Y3 1.86633 -0.00184 0.01365 -0.01314 0.00044 1.86677 Z3 -1.97400 0.00020 -0.00005 0.00833 0.00752 -1.96648 X4 11.14615 -0.00467 0.03573 -0.03215 0.00370 11.14985 Y4 -2.76165 0.00183 0.01643 -0.00198 0.01440 -2.74725 Z4 -1.92522 0.00017 -0.00564 0.01029 0.00397 -1.92125 X5 8.48286 0.00510 0.02722 -0.03198 -0.00446 8.47840 Y5 1.91500 -0.00203 0.00791 -0.01594 -0.00799 1.90701 Z5 -1.80741 -0.00016 -0.02102 -0.01118 -0.03278 -1.84019 X6 12.54930 0.00122 0.02200 -0.04121 -0.01884 12.53046 Y6 4.17750 0.00337 0.01623 -0.01440 0.00171 4.17922 Z6 -2.08172 -0.00002 0.01302 0.01490 0.02705 -2.05467 X7 12.37281 0.00133 0.04272 -0.02733 0.01542 12.38823 Y7 -5.12020 -0.00373 0.01950 0.00236 0.02176 -5.09844 Z7 -2.00110 0.00003 0.00385 0.02579 0.02890 -1.97220 X8 8.39475 0.00525 0.03759 -0.02360 0.01413 8.40888 Y8 -2.71007 0.00163 0.01011 -0.00586 0.00430 -2.70578 Z8 -1.74058 -0.00022 -0.02852 -0.01590 -0.04494 -1.78552 X9 7.16443 -0.00229 0.03088 -0.02992 0.00118 7.16561 Y9 -0.37236 0.00024 0.00608 -0.01288 -0.00671 -0.37907 Z9 -1.68475 0.00011 -0.03564 -0.02577 -0.06188 -1.74662 X10 7.25176 -0.00190 0.02105 -0.03935 -0.01792 7.23385 Y10 4.27054 0.00425 0.00566 -0.01959 -0.01385 4.25669 Z10 -1.78225 0.00002 -0.02510 -0.01249 -0.03812 -1.82037 X11 7.07668 -0.00177 0.04160 -0.02199 0.01966 7.09634 Y11 -5.01791 -0.00379 0.00681 -0.00579 0.00112 -5.01679 Z11 -1.63157 0.00017 -0.04161 -0.02735 -0.06936 -1.70093 X12 11.04982 -0.00156 0.04762 -0.02375 0.02383 11.07364 Y12 -7.38454 0.00432 0.01857 0.00725 0.02577 -7.35876 Z12 -1.90756 0.00002 -0.00772 0.01639 0.00806 -1.89950 X13 14.42939 -0.00253 0.04236 -0.03264 0.00974 14.43912 Y13 -5.17340 0.00061 0.02672 0.01099 0.03753 -5.13587 Z13 -2.14159 0.00013 0.02130 0.04678 0.06722 -2.07437 X14 11.31032 -0.00132 0.01709 -0.04502 -0.02748 11.28283 Y14 6.48947 -0.00435 0.01146 -0.02311 -0.01172 6.47776 Z14 -2.05238 0.00004 0.00806 0.00934 0.01658 -2.03580 X15 14.60648 -0.00198 0.02152 -0.04510 -0.02323 14.58325 Y15 4.15171 -0.00059 0.01839 -0.01650 0.00171 4.15342 Z15 -2.19391 0.00004 0.02751 0.02506 0.05157 -2.14235 X16 5.10812 0.00221 0.03124 -0.02510 0.00637 5.11449 Y16 -0.33089 0.00000 0.00116 -0.01626 -0.01493 -0.34582 Z16 -1.54445 -0.00013 -0.05260 -0.04470 -0.09764 -1.64209 X17 8.31209 0.00186 0.04772 -0.01864 0.02904 8.34113 Y17 -7.33174 0.00409 0.01190 0.00270 0.01465 -7.31709 Z17 -1.71317 -0.00008 -0.03159 -0.01025 -0.04228 -1.75546 X18 5.02058 0.00237 0.04190 -0.01680 0.02516 5.04574 Y18 -4.99088 0.00058 0.00413 -0.00341 0.00090 -4.98998 Z18 -1.47878 -0.00018 -0.05986 -0.05048 -0.11061 -1.58939 X19 12.28432 0.00024 0.05443 -0.02056 0.03373 12.31805 Y19 -9.78016 -0.00446 0.02089 0.00887 0.02966 -9.75050 Z19 -1.99854 0.00001 0.00358 0.03337 0.03628 -1.96226 X20 8.57346 0.00126 0.01720 -0.04198 -0.02432 8.54914 Y20 6.53303 -0.00434 0.00641 -0.02479 -0.01834 6.51468 Z20 -1.90854 0.00006 -0.01059 -0.00029 -0.01153 -1.92007 X21 12.62571 0.00010 0.01442 -0.04619 -0.03124 12.59447 Y21 8.84220 0.00394 0.01427 -0.02217 -0.00801 8.83419 Z21 -2.16410 -0.00001 0.02117 0.01396 0.03419 -2.12991 X22 5.19500 0.00189 0.02141 -0.03522 -0.01342 5.18158 Y22 4.32321 -0.00059 -0.00105 -0.02798 -0.02886 4.29435 Z22 -1.66006 -0.00001 -0.04010 -0.02248 -0.06299 -1.72305 X23 6.98515 -0.00037 0.05242 -0.01596 0.03634 7.02149 Y23 -9.67759 -0.00470 0.00786 0.00038 0.00834 -9.66925 Z23 -1.61653 0.00018 -0.04316 -0.01703 -0.06052 -1.67704 X24 7.33031 -0.00044 0.01257 -0.04604 -0.03293 7.29739 Y24 8.92438 0.00415 0.00531 -0.02524 -0.01984 8.90453 Z24 -1.90378 -0.00010 -0.01349 0.00280 -0.01130 -1.91508 X25 11.35446 0.00382 0.01132 -0.04670 -0.03478 11.31969 Y25 11.08571 -0.00297 0.01034 -0.02828 -0.01801 11.06770 Z25 -2.14670 0.00006 0.01666 0.01394 0.02971 -2.11698 X26 10.93452 0.00348 0.05992 -0.01537 0.04434 10.97885 Y26 -11.97667 0.00345 0.01958 0.01235 0.03188 -11.94480 Z26 -1.90817 -0.00009 -0.00757 0.02591 0.01780 -1.89037 X27 14.33871 -0.00253 0.05418 -0.02606 0.02798 14.36668 Y27 -9.82946 0.00071 0.02858 0.01812 0.04652 -9.78294 Z27 -2.14411 0.00015 0.02161 0.05376 0.07458 -2.06953 X28 14.68110 -0.00177 0.01396 -0.04970 -0.03522 14.64588 Y28 8.81962 -0.00064 0.01491 -0.02580 -0.01108 8.80854 Z28 -2.26333 0.00001 0.03470 0.01759 0.05122 -2.21211 X29 8.66714 -0.00361 0.00963 -0.04786 -0.03761 8.62953 Y29 11.12869 -0.00272 0.00564 -0.02935 -0.02368 11.10502 Z29 -2.01742 -0.00003 -0.00094 0.01005 0.00839 -2.00903 X30 8.25084 -0.00378 0.05772 -0.01514 0.04238 8.29322 Y30 -11.92394 0.00296 0.01283 0.00756 0.02043 -11.90351 Z30 -1.71289 0.00023 -0.03148 0.00244 -0.02942 -1.74231 X31 4.93160 0.00229 0.05257 -0.01088 0.04158 4.97319 Y31 -9.65198 0.00067 0.00592 0.00395 0.01005 -9.64193 Z31 -1.45849 -0.00017 -0.06183 -0.04018 -0.10221 -1.56070 X32 5.27468 0.00127 0.01285 -0.04334 -0.02994 5.24474 Y32 8.95184 -0.00070 0.00016 -0.03255 -0.03223 8.91961 Z32 -1.81449 0.00009 -0.02518 0.00093 -0.02472 -1.83921 X33 12.40106 -0.00139 0.00499 -0.05796 -0.05230 12.34876 Y33 12.85149 -0.00075 0.01359 -0.02482 -0.01133 12.84016 Z33 -2.23072 -0.00001 0.02644 0.01729 0.04275 -2.18796 X34 11.91931 -0.00139 0.06118 -0.02277 0.03813 11.95745 Y34 -13.77819 0.00064 0.02067 0.01073 0.03131 -13.74688 Z34 -1.98202 0.00006 0.00158 0.03876 0.03976 -1.94226 X35 7.67515 0.00132 0.01096 -0.03826 -0.02662 7.64853 Y35 12.92879 -0.00063 0.00571 -0.02648 -0.02070 12.90808 Z35 -2.01586 0.00004 -0.00352 0.01370 0.00950 -2.00637 X36 7.19573 0.00143 0.06547 -0.00182 0.06339 7.25912 Y36 -13.68587 0.00086 0.00889 0.00351 0.01249 -13.67338 Z36 -1.64071 0.00000 -0.04027 -0.00225 -0.04280 -1.68352 X37 1.56501 0.00170 0.02647 0.01052 0.03765 1.60266 Y37 13.67800 -0.00122 0.01882 0.01028 0.02938 13.70737 Z37 -2.94645 -0.00163 -0.00785 -0.00124 -0.00941 -2.95586 X38 3.23816 -0.00078 0.02668 0.01132 0.03859 3.27674 Y38 12.58149 0.00044 0.02037 0.01375 0.03433 12.61583 Z38 -3.42631 0.00027 -0.00812 0.00007 -0.00846 -3.43477 X39 1.01731 -0.00458 0.02564 0.00710 0.03357 1.05088 Y39 14.14562 0.00335 0.01881 0.01486 0.03400 14.17963 Z39 -0.40558 -0.00047 -0.00815 -0.00334 -0.01178 -0.41737 X40 0.05214 -0.00303 0.02293 0.00378 0.02728 0.07942 Y40 14.59076 0.00207 0.01620 0.00414 0.02064 14.61140 Z40 -4.91135 0.00274 -0.00545 0.00476 -0.00092 -4.91227 X41 -1.21884 0.00314 0.02598 0.00664 0.03354 -1.18529 Y41 15.63004 -0.00231 0.01460 0.00484 0.01987 15.64990 Z41 0.21319 -0.00286 -0.00692 -0.00289 -0.00998 0.20321 X42 2.54953 0.00247 0.02748 0.01259 0.04100 2.59053 Y42 13.26755 -0.00134 0.01658 0.01393 0.03081 13.29837 Z42 1.58133 0.00457 -0.00925 -0.00542 -0.01504 1.56629 X43 0.61812 0.00055 0.02110 0.00386 0.02535 0.64347 Y43 14.14922 -0.00047 0.01328 -0.00171 0.01181 14.16104 Z43 -7.47032 -0.00409 -0.00619 0.00509 -0.00136 -7.47168 X44 -2.18521 0.00401 0.02321 0.00445 0.02831 -2.15689 Y44 16.06869 -0.00266 0.01225 -0.00319 0.00945 16.07814 Z44 -4.29162 0.00056 -0.00429 0.00552 0.00112 -4.29049 X45 -2.73904 -0.00181 0.02325 0.00103 0.02511 -2.71393 Y45 16.52762 0.00116 0.01362 0.00093 0.01500 16.54262 Z45 -1.75099 0.00043 -0.00481 0.00231 -0.00258 -1.75357 X46 -1.75538 -0.00070 0.02486 0.00326 0.02922 -1.72615 Y46 16.12187 0.00067 0.01153 0.00230 0.01431 16.13618 Z46 2.76853 0.00414 -0.00551 -0.00181 -0.00745 2.76108 X47 -3.69345 -0.00214 0.01814 -0.00312 0.01559 -3.67786 Y47 16.98696 0.00123 0.00859 -0.00683 0.00218 16.98914 Z47 -6.27802 -0.00324 -0.00317 0.00932 0.00613 -6.27190 X48 -0.88068 -0.00008 0.01645 -0.00234 0.01441 -0.86627 Y48 15.07609 0.00007 0.00779 -0.00839 -0.00033 15.07576 Z48 -9.41232 0.00431 -0.00299 0.01308 0.00992 -9.40241 X49 2.29124 -0.00060 0.02208 0.00519 0.02759 2.31883 Y49 13.05002 0.00039 0.01521 0.00135 0.01674 13.06676 Z49 -7.94475 0.00074 -0.00496 0.00885 0.00354 -7.94121 X50 2.00008 -0.00125 0.02635 0.00904 0.03649 2.03658 Y50 13.77898 0.00066 0.01228 0.00767 0.02031 13.79928 Z50 4.09677 -0.00376 -0.01071 -0.01087 -0.02193 4.07485 X51 4.23815 -0.00136 0.02574 0.01056 0.03716 4.27531 Y51 12.17437 0.00071 0.01683 0.01892 0.03598 12.21035 Z51 1.14541 -0.00020 -0.01276 -0.01227 -0.02549 1.11992 X52 -4.40714 0.00065 0.02232 -0.00087 0.02236 -4.38478 Y52 17.63737 -0.00046 0.01103 -0.00447 0.00708 17.64444 Z52 -1.28413 -0.00019 -0.00433 0.00216 -0.00215 -1.28628 X53 -3.11227 0.00158 0.01565 -0.00332 0.01272 -3.09954 Y53 16.53978 -0.00099 0.00530 -0.01101 -0.00534 16.53444 Z53 -8.79553 0.00341 -0.00158 0.01448 0.01284 -8.78269 X54 -5.36978 0.00082 0.01807 -0.00180 0.01691 -5.35287 Y54 18.09198 -0.00053 0.00617 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-0.00809 -0.00478 15.76495 Z60 7.30483 0.00425 -0.00677 -0.00735 -0.01431 7.29052 X61 2.99504 0.00317 0.02438 0.00469 0.03043 3.02547 Y61 13.46341 -0.00236 0.00065 -0.00958 -0.00854 13.45487 Z61 8.56988 -0.00416 -0.01241 -0.01726 -0.03008 8.53980 X62 -1.81873 0.00463 0.00888 -0.00723 0.00169 -1.81704 Y62 15.57604 -0.00293 -0.00222 -0.01787 -0.01984 15.55619 Z62 -13.88088 0.00185 -0.00139 0.01822 0.01671 -13.86417 X63 1.36463 -0.00047 0.01396 -0.00286 0.01115 1.37578 Y63 13.54960 0.00030 0.00506 -0.01145 -0.00624 13.54336 Z63 -12.48138 0.00080 -0.00268 0.01585 0.01287 -12.46851 X64 5.23738 -0.00081 0.02660 0.01195 0.03968 5.27706 Y64 11.81242 0.00046 0.01014 0.00895 0.01934 11.83176 Z64 5.66099 -0.00044 -0.01585 -0.02044 -0.03681 5.62418 X65 0.81262 -0.00455 0.02154 -0.00246 0.02054 0.83316 Y65 14.90795 0.00280 -0.00118 -0.01302 -0.01373 14.89422 Z65 9.17151 -0.00131 -0.00966 -0.01336 -0.02330 9.14821 X66 -4.00877 -0.00343 0.00644 -0.01137 -0.00480 -4.01358 Y66 17.00747 0.00232 -0.00311 -0.01593 -0.01870 16.98876 Z66 -13.27659 0.00379 0.00052 0.02090 0.02142 -13.25517 X67 -6.30765 0.00076 0.01014 -0.00668 0.00383 -6.30382 Y67 18.57016 -0.00046 -0.00171 -0.01429 -0.01555 18.55461 Z67 -10.36805 0.00058 0.00290 0.02434 0.02735 -10.34070 X68 -2.40745 0.00037 0.02155 -0.00379 0.01921 -2.38824 Y68 16.87644 -0.00034 0.00049 -0.01298 -0.01192 16.86452 Z68 7.77871 -0.00094 -0.00807 -0.01305 -0.02123 7.75748 X69 4.21965 -0.00084 0.02118 -0.00278 0.01984 4.23950 Y69 12.79284 0.00043 -0.00165 -0.01176 -0.01305 12.77979 Z69 10.07497 -0.00022 -0.01137 -0.01394 -0.02578 10.04919 X70 -1.34235 -0.00070 0.00275 -0.01756 -0.01492 -1.35727 Y70 15.22215 0.00043 -0.00339 -0.01575 -0.01893 15.20322 Z70 -15.84643 0.00066 -0.00219 0.01702 0.01468 -15.83174 X71 0.37963 0.00075 0.02283 0.00165 0.02608 0.40570 Y71 15.33200 -0.00059 -0.00894 -0.02743 -0.03585 15.29614 Z71 11.13400 -0.00086 -0.00833 -0.01191 -0.02050 11.11350 X72 -5.19657 0.00096 0.00519 -0.00762 -0.00237 -5.19894 Y72 17.73939 -0.00062 -0.00906 -0.02267 -0.03137 17.70802 Z72 -14.78349 0.00032 -0.00067 0.01718 0.01657 -14.76692 X73 -1.00369 0.00073 -0.06011 0.04398 -0.01587 -1.01955 Y73 -5.20962 -0.00026 -0.01942 0.01191 -0.00708 -5.21670 Z73 1.73265 0.00198 0.01828 -0.00829 0.01010 1.74275 X74 -0.38610 -0.00025 -0.06922 0.04904 -0.01979 -0.40590 Y74 -5.12887 -0.00015 -0.01966 0.00998 -0.00924 -5.13810 Z74 3.69422 -0.00117 0.02031 -0.01192 0.00846 3.70268 X75 -1.45584 -0.00108 -0.06235 0.05068 -0.01141 -1.46725 Y75 -2.94723 -0.00139 -0.02082 0.00815 -0.01223 -2.95947 Z75 0.44615 -0.00446 0.01744 -0.01317 0.00439 0.45054 X76 -1.31894 -0.00130 -0.04768 0.02743 -0.02015 -1.33909 Y76 -7.57286 0.00184 -0.01775 0.01701 -0.00031 -7.57317 Z76 0.59104 -0.00455 0.01351 -0.00801 0.00566 0.59670 X77 -2.29897 0.00144 -0.04823 0.04520 -0.00293 -2.30190 Y77 -3.05716 -0.00163 -0.02025 0.01133 -0.00849 -3.06564 Z77 -2.17462 0.00465 0.01564 -0.00552 0.01028 -2.16434 X78 -1.11711 0.00056 -0.07837 0.06275 -0.01519 -1.13230 Y78 -0.56309 0.00332 -0.02126 0.00503 -0.01579 -0.57888 Z78 1.57901 0.00149 0.02320 -0.01275 0.01051 1.58953 X79 -0.87381 0.00067 -0.04480 0.02611 -0.01859 -0.89241 Y79 -9.85512 -0.00405 -0.01772 0.01803 0.00075 -9.85438 Z79 1.87933 0.00164 0.01423 -0.00429 0.01011 1.88944 X80 -2.14382 0.00118 -0.03588 0.01721 -0.01873 -2.16255 Y80 -7.68206 0.00179 -0.01728 0.01928 0.00242 -7.67964 Z80 -2.03489 0.00447 0.01236 0.00049 0.01308 -2.02182 X81 -2.61023 -0.00059 -0.03621 0.02547 -0.01080 -2.62102 Y81 -5.42018 0.00033 -0.01863 0.01611 -0.00210 -5.42228 Z81 -3.31668 -0.00191 0.01092 -0.00423 0.00691 -3.30977 X82 -2.75885 -0.00050 -0.04989 0.05444 0.00465 -2.75419 Y82 -0.77476 0.00473 -0.02029 0.01112 -0.00875 -0.78350 Z82 -3.45690 -0.00143 0.01443 -0.01102 0.00358 -3.45332 X83 -2.44501 -0.00039 -0.02528 -0.00104 -0.02654 -2.47156 Y83 -10.06458 -0.00353 -0.01711 0.02109 0.00439 -10.06018 Z83 -3.17703 -0.00146 0.00804 0.00081 0.00913 -3.16790 X84 -1.19171 -0.00031 -0.03267 0.01562 -0.01710 -1.20881 Y84 -12.19403 0.00425 -0.01520 0.02495 0.01018 -12.18385 Z84 0.73237 -0.00129 0.01035 -0.00406 0.00651 0.73888 X85 -0.26734 -0.00028 -0.05243 0.03384 -0.01835 -0.28569 Y85 -9.78763 0.00047 -0.01563 0.02186 0.00667 -9.78097 Z85 3.84475 -0.00111 0.01576 -0.00871 0.00717 3.85193 X86 -1.54972 0.00022 -0.08287 0.06180 -0.02066 -1.57038 Y86 1.67608 -0.00307 -0.02360 -0.00122 -0.02438 1.65170 Z86 0.28299 -0.00111 0.02388 -0.01430 0.00964 0.29263 X87 -0.48736 -0.00024 -0.08907 0.06416 -0.02437 -0.51173 Y87 -0.46854 -0.00085 -0.02384 -0.00314 -0.02654 -0.49508 Z87 3.53689 -0.00137 0.02578 -0.01572 0.01008 3.54697 X88 -3.23568 0.00042 -0.02681 0.01966 -0.00734 -3.24302 Y88 -5.50220 0.00021 -0.01831 0.01818 0.00029 -5.50191 Z88 -5.27582 0.00116 0.00877 -0.00031 0.00872 -5.26710 X89 -1.99660 0.00017 -0.02337 0.00039 -0.02321 -2.01981 Y89 -12.30202 0.00385 -0.01491 0.02650 0.01201 -12.29001 Z89 -1.88481 0.00106 0.00809 0.00130 0.00966 -1.87515 X90 -3.05478 0.00030 -0.01789 -0.01095 -0.02919 -3.08397 Y90 -10.16002 0.00080 -0.01453 0.02836 0.01424 -10.14578 Z90 -5.14030 0.00104 0.00636 0.00543 0.01211 -5.12818 X91 -0.76109 0.00030 -0.02794 0.02160 -0.00640 -0.76749 Y91 -14.51325 -0.00479 -0.01588 0.02431 0.00886 -14.50439 Z91 2.03528 0.00035 0.01010 -0.00324 0.00709 2.04236 X92 -2.40634 0.00060 -0.06707 0.05989 -0.00692 -2.41326 Y92 1.56582 -0.00419 -0.02300 0.00308 -0.01950 1.54632 Z92 -2.31992 0.00134 0.01978 -0.01120 0.00869 -2.31123 X93 -1.15897 0.00019 -0.10533 0.05280 -0.05195 -1.21092 Y93 4.10036 0.00316 -0.02358 -0.00507 -0.02821 4.07215 Z93 1.40837 -0.00001 0.03097 -0.01076 0.02021 1.42859 X94 -3.40115 0.00061 -0.03829 0.05466 0.01634 -3.38482 Y94 -0.84342 -0.00031 -0.02222 0.00847 -0.01333 -0.85675 Z94 -5.41203 0.00141 0.01174 -0.00789 0.00406 -5.40797 X95 -2.30555 0.00000 -0.01206 -0.01160 -0.02405 -2.32959 Y95 -14.72243 -0.00405 -0.01541 0.02655 0.01155 -14.71088 Z95 -3.03150 -0.00020 0.00403 0.00117 0.00553 -3.02597 X96 -2.83342 0.00011 -0.07327 0.05577 -0.01724 -2.85066 Y96 3.88695 0.00641 -0.02251 0.00360 -0.01848 3.86847 Z96 -3.62205 0.00027 0.02034 -0.01255 0.00790 -3.61415 X97 -1.56611 0.00177 -0.11270 0.03466 -0.07746 -1.64357 Y97 6.27272 -0.00208 -0.02579 -0.01136 -0.03671 6.23601 Z97 0.07812 0.00380 0.03325 -0.00632 0.02692 0.10504 X98 -1.08910 0.00133 -0.01585 0.01495 -0.00112 -1.09022 Y98 -16.78568 0.00354 -0.01361 0.03048 0.01731 -16.76837 Z98 0.85981 0.00461 0.00692 -0.00222 0.00498 0.86479 X99 -0.16473 -0.00023 -0.03431 0.03190 -0.00234 -0.16707 Y99 -14.44297 0.00059 -0.01325 0.02928 0.01647 -14.42651 Z99 4.00106 -0.00091 0.01136 -0.00804 0.00352 4.00458 X100 -0.51959 -0.00027 -0.11728 0.05047 -0.06610 -0.58569 Y100 4.19335 -0.00106 -0.02675 -0.01502 -0.04133 4.15202 Z100 3.36123 -0.00140 0.03404 -0.01286 0.02113 3.38236 X101 -2.41959 -0.00156 -0.09637 0.03613 -0.05983 -2.47942 Y101 6.16305 -0.00466 -0.02520 -0.00646 -0.03123 6.13182 Z101 -2.47035 -0.00491 0.02666 -0.00918 0.01753 -2.45282 X102 -1.86834 -0.00144 -0.00856 -0.00364 -0.01258 -1.88092 Y102 -16.89142 0.00250 -0.01343 0.03136 0.01835 -16.87307 Z102 -1.70846 -0.00455 0.00284 -0.00156 0.00160 -1.70685 X103 -2.90405 0.00022 -0.00599 -0.02363 -0.03013 -2.93418 Y103 -14.81548 0.00088 -0.01228 0.03430 0.02243 -14.79305 Z103 -4.99572 0.00085 0.00259 0.00601 0.00898 -4.98674 X104 -3.49220 0.00074 -0.05962 0.06468 0.00519 -3.48701 Y104 3.81543 -0.00026 -0.02493 0.00143 -0.02307 3.79235 Z104 -5.56991 0.00151 0.01696 -0.01140 0.00571 -5.56419 X105 -1.23170 -0.00072 -0.13295 0.00854 -0.12370 -1.35541 Y105 8.09993 -0.00207 -0.02541 -0.01400 -0.03897 8.06096 Z105 0.96582 -0.00173 0.03586 -0.00944 0.02637 0.99219 X106 -0.75558 -0.00019 -0.01273 0.02011 0.00717 -0.74841 Y106 -18.52695 0.00047 -0.01497 0.02728 0.01274 -18.51421 Z106 1.89564 -0.00093 0.00273 -0.01254 -0.00954 1.88611 X107 -2.73831 0.00037 -0.10151 0.02662 -0.07449 -2.81280 Y107 7.90842 -0.00057 -0.02415 -0.00398 -0.02770 7.88072 Z107 -3.50481 0.00084 0.03110 0.00205 0.03320 -3.47160 X108 -2.12045 0.00033 0.00147 -0.00638 -0.00541 -2.12586 Y108 -18.71290 0.00084 -0.01436 0.02948 0.01553 -18.69737 Z108 -2.62440 0.00113 0.00353 0.00797 0.01188 -2.61253 Item Value Threshold Converged? Maximum Force 0.006413 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.123702 0.001800 NO RMS Displacement 0.027457 0.001200 NO Predicted change in Energy=-1.043450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.505343 4.867775 -1.230920 2 1 0 2.648160 5.916172 -1.479727 3 6 0 1.209469 4.391534 -1.026539 4 6 0 3.623693 4.038488 -1.128695 5 6 0 1.020064 2.989967 -0.695044 6 6 0 0.077505 5.220822 -1.132472 7 6 0 4.931527 4.509843 -1.342222 8 6 0 3.434082 2.638347 -0.792345 9 6 0 2.138273 2.161652 -0.585309 10 6 0 -0.288637 2.512449 -0.497134 11 6 0 4.565001 1.807604 -0.688013 12 6 0 6.035279 3.680469 -1.242414 13 1 0 5.076727 5.556976 -1.594390 14 6 0 -1.204641 4.738077 -0.936230 15 1 0 0.217321 6.271082 -1.376962 16 1 0 1.995345 1.114331 -0.332012 17 6 0 5.846438 2.285479 -0.902560 18 1 0 4.425762 0.760746 -0.431312 19 6 0 7.364251 4.151031 -1.463827 20 6 0 -1.392224 3.339539 -0.611105 21 6 0 -2.359793 5.570637 -1.044114 22 1 0 -0.434238 1.464177 -0.247346 23 6 0 6.998208 1.447636 -0.801933 24 6 0 -2.723023 2.859728 -0.419050 25 6 0 -3.609840 5.068795 -0.850201 26 6 0 8.431829 3.313465 -1.360169 27 1 0 7.506485 5.196873 -1.718281 28 1 0 -2.219922 6.620698 -1.285619 29 6 0 -3.795187 3.692050 -0.533311 30 6 0 8.246322 1.943029 -1.022761 31 1 0 6.859044 0.402442 -0.542942 32 1 0 -2.857696 1.807714 -0.181018 33 1 0 -4.476040 5.716952 -0.935554 34 1 0 9.435565 3.688752 -1.533339 35 1 0 -4.801594 3.311052 -0.385451 36 1 0 9.110354 1.291331 -0.943181 37 6 0 -5.641409 0.156851 -0.272034 38 1 0 -4.983234 0.901379 -0.713797 39 6 0 -5.820365 0.138627 1.113551 40 6 0 -6.290940 -0.747201 -1.115372 41 6 0 -6.706715 -0.856792 1.694053 42 6 0 -5.180612 1.055248 1.970111 43 6 0 -6.123527 -0.723042 -2.512377 44 6 0 -7.175400 -1.742825 -0.534333 45 6 0 -7.350678 -1.764450 0.850718 46 6 0 -6.891538 -0.866618 3.089053 47 6 0 -7.829455 -2.647522 -1.390674 48 6 0 -6.776761 -1.617008 -3.343368 49 1 0 -5.463459 0.022816 -2.949470 50 6 0 -5.375936 1.035133 3.341176 51 1 0 -4.522286 1.808542 1.544322 52 1 0 -8.014505 -2.507663 1.286430 53 6 0 -7.656890 -2.611817 -2.763925 54 1 0 -8.492374 -3.393829 -0.958872 55 6 0 -6.615836 -1.594803 -4.761656 56 6 0 -6.259095 0.043068 3.919428 57 6 0 -4.737829 1.969626 4.211707 58 1 0 -7.555909 -1.609392 3.524794 59 6 0 -8.320589 -3.523644 -3.639052 60 6 0 -6.448962 0.045406 5.334133 61 6 0 -4.951238 1.933277 5.555364 62 6 0 -7.270168 -2.485713 -5.555675 63 1 0 -5.957038 -0.848203 -5.196676 64 1 0 -4.077271 2.714569 3.776707 65 6 0 -5.819106 0.957238 6.124422 66 6 0 -8.134732 -3.464352 -4.986096 67 1 0 -8.981197 -4.269694 -3.205949 68 1 0 -7.111566 -0.697535 5.769524 69 1 0 -4.459383 2.652373 6.202898 70 1 0 -7.136274 -2.454107 -6.632356 71 1 0 -5.976689 0.945513 7.198201 72 1 0 -8.648002 -4.165787 -5.636357 73 6 0 4.296414 -2.080323 1.878844 74 1 0 4.373844 -1.577358 2.840040 75 6 0 3.033151 -2.273633 1.315562 76 6 0 5.463878 -2.514796 1.246679 77 6 0 2.929530 -2.952990 0.034665 78 6 0 1.853743 -1.830171 1.943265 79 6 0 6.739658 -2.323628 1.809645 80 6 0 5.360970 -3.188728 -0.037198 81 6 0 4.097133 -3.387204 -0.597226 82 6 0 1.653060 -3.146642 -0.525783 83 6 0 6.541709 -3.619443 -0.671090 84 6 0 7.892994 -2.755023 1.175607 85 1 0 6.819468 -1.824376 2.772690 86 6 0 0.604856 -2.020800 1.375852 87 1 0 1.928782 -1.323504 2.902649 88 1 0 4.019824 -3.894304 -1.556295 89 6 0 7.790895 -3.422086 -0.107129 90 1 0 6.468011 -4.122286 -1.632791 91 6 0 9.189476 -2.568368 1.743545 92 6 0 0.500746 -2.703336 0.101501 93 6 0 -0.594005 -1.562192 2.000760 94 1 0 1.571972 -3.657509 -1.482441 95 6 0 8.992515 -3.856439 -0.744566 96 6 0 -0.796303 -2.887800 -0.466477 97 6 0 -1.808679 -1.757108 1.417062 98 6 0 10.307006 -3.000966 1.097966 99 1 0 9.266533 -2.072080 2.707185 100 1 0 -0.516763 -1.053728 2.957678 101 6 0 -1.911098 -2.431693 0.165965 102 6 0 10.207155 -3.653540 -0.164673 103 1 0 8.917496 -4.355047 -1.707177 104 1 0 -0.876064 -3.401401 -1.420276 105 1 0 -2.710254 -1.399652 1.902506 106 1 0 11.284676 -2.851740 1.545423 107 1 0 -2.889733 -2.576118 -0.280907 108 1 0 11.110368 -3.990337 -0.663892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0447982 0.0161870 0.0149164 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8157.7198473414 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20730408 A.U. after 12 cycles Convg = 0.7324D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000721924 0.000058785 -0.000013109 2 1 0.000230659 -0.000018089 -0.000057842 3 6 -0.001981866 -0.000781040 0.000039968 4 6 -0.001975902 0.000646951 0.000061331 5 6 0.001931525 -0.000713503 -0.000001744 6 6 0.000588267 0.001700085 0.000019625 7 6 0.000471441 -0.001629830 0.000039549 8 6 0.001890725 0.000570916 -0.000010791 9 6 -0.000993687 0.000031508 0.000023860 10 6 -0.000699559 0.001564372 -0.000000687 11 6 -0.000754999 -0.001482703 0.000047315 12 6 -0.000430679 0.001468379 0.000064621 13 1 0.000393904 0.000159095 -0.000084914 14 6 -0.000470542 -0.001508284 -0.000012835 15 1 -0.000021090 -0.000211310 -0.000050883 16 1 -0.000397457 -0.000016091 0.000129879 17 6 0.000333528 0.001282719 -0.000043870 18 1 -0.000521401 0.000253165 0.000138933 19 6 -0.000090037 -0.001868415 0.000047386 20 6 0.000418006 -0.001378336 -0.000015164 21 6 -0.000020003 0.001848536 0.000031399 22 1 -0.000219803 -0.000266362 0.000122882 23 6 -0.000098242 -0.001616220 0.000062511 24 6 -0.000180458 0.001672683 -0.000036963 25 6 0.001719840 -0.001134097 0.000065047 26 6 0.002114760 0.001010289 0.000081130 27 1 0.000524951 0.000192468 -0.000095160 28 1 -0.000059683 -0.000277333 -0.000044530 29 6 -0.001631981 -0.000984874 -0.000098455 30 6 -0.002040376 0.000920388 -0.000022350 31 1 -0.000629246 0.000329049 0.000166154 32 1 -0.000063309 -0.000327796 0.000088924 33 1 -0.000158339 0.000093477 -0.000050933 34 1 -0.000141128 -0.000055446 0.000010518 35 1 0.000361575 -0.000038063 -0.000004653 36 1 -0.000008614 -0.000126548 0.000061123 37 6 0.000615460 -0.000445564 -0.000266051 38 1 -0.000315628 0.000124933 0.000090306 39 6 -0.001951786 0.001285686 -0.000169623 40 6 -0.001459967 0.000982041 0.001229608 41 6 0.001498880 -0.001068982 -0.001146879 42 6 0.000671404 -0.000363447 0.001605972 43 6 0.000041004 -0.000128697 -0.001658019 44 6 0.001815007 -0.001203947 0.000312066 45 6 -0.000630935 0.000382954 0.000145275 46 6 -0.000081404 0.000083332 0.001725169 47 6 -0.000784329 0.000382499 -0.001523642 48 6 -0.000184828 0.000185518 0.001638273 49 1 -0.000187516 0.000105854 0.000301196 50 6 -0.000716023 0.000436603 -0.001436614 51 1 -0.000316197 0.000060156 -0.000105840 52 1 0.000183663 -0.000147918 -0.000087727 53 6 0.000781928 -0.000462318 0.001290193 54 1 0.000215656 -0.000148530 0.000170333 55 6 -0.000492701 0.000192584 -0.001839772 56 6 0.000074024 -0.000168385 -0.001714144 57 6 0.000305101 -0.000115989 0.001789174 58 1 0.000135457 -0.000116866 -0.000243046 59 6 -0.000333872 0.000058201 -0.001943382 60 6 0.000447757 -0.000245954 0.001923750 61 6 0.001044881 -0.000716289 -0.001347404 62 6 0.001531182 -0.000933496 0.000724180 63 1 -0.000103399 0.000052346 0.000332041 64 1 -0.000205638 0.000077489 -0.000259377 65 6 -0.001631860 0.000930232 -0.000728154 66 6 -0.001118005 0.000742004 0.001424634 67 1 0.000164367 -0.000110209 0.000255470 68 1 0.000032322 -0.000065261 -0.000295578 69 1 -0.000255215 0.000153881 0.000067897 70 1 -0.000234198 0.000136738 0.000020916 71 1 0.000179220 -0.000132071 0.000063058 72 1 0.000225731 -0.000153913 -0.000077223 73 6 0.000302482 -0.000200228 0.000654382 74 1 0.000047505 -0.000001168 -0.000329552 75 6 -0.000396917 -0.000646171 -0.002081358 76 6 -0.000506219 0.000862116 -0.002056633 77 6 0.000651933 -0.000788310 0.001972438 78 6 0.000127750 0.001404348 0.000349776 79 6 0.000305896 -0.001728518 0.000473674 80 6 0.000520565 0.000731188 0.002007166 81 6 -0.000140577 0.000152753 -0.000699972 82 6 -0.000200999 0.001611511 -0.000542713 83 6 0.000000025 -0.001518899 -0.000406507 84 6 -0.000218279 0.001704611 -0.000673333 85 1 0.000000129 0.000224632 -0.000336654 86 6 0.000094844 -0.001699564 -0.000794632 87 1 0.000122731 -0.000180255 -0.000246162 88 1 0.000119192 0.000057186 0.000277118 89 6 0.000073373 0.001515663 0.000580587 90 1 0.000080746 0.000281448 0.000293818 91 6 0.000167558 -0.001991315 -0.000062807 92 6 0.000468599 -0.001773519 0.000482488 93 6 0.000001561 0.002065098 -0.000091656 94 1 0.000117213 -0.000212922 0.000158688 95 6 0.000149552 -0.001836221 0.000171280 96 6 -0.000252340 0.001241792 -0.000268977 97 6 0.000684975 -0.001089894 0.001442062 98 6 0.000336884 0.001271867 0.001462605 99 1 -0.000003694 0.000295582 -0.000262387 100 1 0.000177674 -0.000130403 -0.000083709 101 6 -0.000056979 -0.000549778 -0.001303049 102 6 -0.000442924 0.001043052 -0.001537630 103 1 0.000035179 0.000333763 0.000223296 104 1 0.000017205 -0.000384230 -0.000093758 105 1 0.000263215 0.000740572 0.000117415 106 1 -0.000039444 -0.000025630 -0.000275617 107 1 0.000261890 0.000155825 0.000260087 108 1 0.000057452 0.000050276 0.000295914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114760 RMS 0.000825815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 DE= -9.69D-04 DEPred=-1.04D-03 R= 9.29D-01 SS= 1.41D+00 RLast= 4.94D-01 DXNew= 2.4000D+00 1.4827D+00 Trust test= 9.29D-01 RLast= 4.94D-01 DXMaxT set to 1.48D+00 Eigenvalues --- -0.00004 -0.00001 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00006 0.00042 0.00048 0.00049 0.00082 Eigenvalues --- 0.00100 0.00100 0.00138 0.00298 0.00298 Eigenvalues --- 0.00299 0.00325 0.00326 0.00333 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02464 0.02511 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02831 0.02887 0.02905 0.03755 0.03762 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04593 0.04597 0.04599 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05877 0.05921 0.05940 0.06041 Eigenvalues --- 0.06043 0.06044 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06959 Eigenvalues --- 0.06964 0.07099 0.07103 0.07118 0.07554 Eigenvalues --- 0.07582 0.07634 0.07658 0.07669 0.07671 Eigenvalues --- 0.08553 0.08555 0.08556 0.09449 0.09459 Eigenvalues --- 0.09476 0.09793 0.09873 0.10067 0.10182 Eigenvalues --- 0.10280 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11241 0.11293 0.11317 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12162 0.12178 Eigenvalues --- 0.12268 0.13682 0.13682 0.13683 0.14299 Eigenvalues --- 0.14323 0.14328 0.14686 0.14746 0.14942 Eigenvalues --- 0.14945 0.14946 0.14962 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22197 Eigenvalues --- 0.22296 0.22325 0.22968 0.22970 0.23090 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28423 0.28430 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31903 0.31909 0.31910 Eigenvalues --- 0.33110 0.33155 0.33170 0.33815 0.33838 Eigenvalues --- 0.33844 0.33962 0.34025 0.34314 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36007 0.37294 0.37693 Eigenvalues --- 0.37694 0.37695 0.37697 0.39099 0.40058 Eigenvalues --- 0.40722 0.40853 0.43045 0.43047 0.43048 Eigenvalues --- 0.45318 0.45360 0.45550 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50453 Eigenvalues --- 0.50471 0.50474 0.54782 0.54891 0.54926 Eigenvalues --- 0.58210 0.58297 0.58563 0.63049 0.63052 Eigenvalues --- 0.63069 0.67307 0.67324 0.67391 0.71255 Eigenvalues --- 0.71303 0.71403 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81799 0.81806 0.81809 0.92764 Eigenvalues --- 0.92803 0.92809 1.02656 1.02660 1.02753 Eigenvalues --- 1.03495 1.03503 1.03529 1.05836 1.05882 Eigenvalues --- 1.06022 1.12897 1.12916 1.12925 1.18459 Eigenvalues --- 1.18476 1.18510 1.21492 1.21596 1.21621 Eigenvalues --- 1.21628 1.21639 1.21654 1.27457 1.27567 Eigenvalues --- 1.28031 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36288 1.36293 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49843 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62554 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72674 1.72686 Eigenvalues --- 1.78183 1.78196 1.78209 RFO step: Lambda=-6.62879950D-04 EMin=-4.44579182D-05 Quartic linear search produced a step of 0.08310. TrRot= -0.000293 0.000178 -0.000827 0.175796 -0.000212 -0.175808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.46182 0.00072 -0.00019 -0.07466 -0.07474 12.38708 Y1 -0.45990 0.00006 0.00102 -0.00966 -0.00853 -0.46843 Z1 -2.00059 -0.00001 0.00215 0.01607 0.01996 -1.98063 X2 14.51335 0.00023 -0.00061 -0.07319 -0.07367 14.43967 Y2 -0.49221 -0.00002 0.00169 -0.00277 -0.00099 -0.49320 Z2 -2.09645 -0.00006 0.00507 0.01804 0.02527 -2.07118 X3 11.22029 -0.00198 -0.00117 -0.08372 -0.08476 11.13553 Y3 1.86677 -0.00078 0.00004 -0.01387 -0.01371 1.85307 Z3 -1.96648 0.00004 0.00063 0.01490 0.01710 -1.94938 X4 11.14985 -0.00198 0.00031 -0.06861 -0.06823 11.08162 Y4 -2.74725 0.00065 0.00120 -0.01417 -0.01285 -2.76010 Z4 -1.92125 0.00006 0.00033 0.01556 0.01727 -1.90398 X5 8.47840 0.00193 -0.00037 -0.08392 -0.08418 8.39422 Y5 1.90701 -0.00071 -0.00066 -0.02227 -0.02278 1.88423 Z5 -1.84019 0.00000 -0.00272 0.01186 0.01013 -1.83006 X6 12.53046 0.00059 -0.00157 -0.08947 -0.09086 12.43960 Y6 4.17922 0.00170 0.00014 -0.00890 -0.00865 4.17057 Z6 -2.05467 0.00002 0.00225 0.01808 0.02225 -2.03241 X7 12.38823 0.00047 0.00128 -0.05853 -0.05719 12.33104 Y7 -5.09844 -0.00163 0.00181 -0.01062 -0.00871 -5.10715 Z7 -1.97220 0.00004 0.00240 0.02002 0.02397 -1.94823 X8 8.40888 0.00189 0.00117 -0.06930 -0.06808 8.34080 Y8 -2.70578 0.00057 0.00036 -0.02275 -0.02225 -2.72803 Z8 -1.78552 -0.00001 -0.00373 0.01162 0.00870 -1.77682 X9 7.16561 -0.00099 0.00010 -0.07851 -0.07834 7.08726 Y9 -0.37907 0.00003 -0.00056 -0.02657 -0.02696 -0.40604 Z9 -1.74662 0.00002 -0.00514 0.00946 0.00496 -1.74167 X10 7.23385 -0.00070 -0.00149 -0.09206 -0.09342 7.14043 Y10 4.25669 0.00156 -0.00115 -0.02498 -0.02597 4.23073 Z10 -1.82037 0.00000 -0.00317 0.01243 0.01009 -1.81028 X11 7.09634 -0.00075 0.00163 -0.06343 -0.06179 7.03455 Y11 -5.01679 -0.00148 0.00009 -0.02774 -0.02748 -5.04427 Z11 -1.70093 0.00005 -0.00576 0.01140 0.00609 -1.69484 X12 11.07364 -0.00043 0.00198 -0.05212 -0.05013 11.02351 Y12 -7.35876 0.00147 0.00214 -0.01449 -0.01223 -7.37099 Z12 -1.89950 0.00006 0.00067 0.02181 0.02368 -1.87582 X13 14.43912 0.00039 0.00081 -0.05662 -0.05574 14.38339 Y13 -5.13587 0.00016 0.00312 -0.00291 0.00030 -5.13557 Z13 -2.07437 -0.00008 0.00559 0.02217 0.02974 -2.04463 X14 11.28283 -0.00047 -0.00228 -0.09675 -0.09883 11.18400 Y14 6.47776 -0.00151 -0.00097 -0.01335 -0.01420 6.46356 Z14 -2.03580 -0.00001 0.00138 0.01876 0.02189 -2.01392 X15 14.58325 -0.00002 -0.00193 -0.08866 -0.09040 14.49285 Y15 4.15342 -0.00021 0.00014 -0.00349 -0.00325 4.15017 Z15 -2.14235 -0.00005 0.00429 0.02017 0.02681 -2.11554 X16 5.11449 -0.00040 0.00053 -0.08011 -0.07954 5.03496 Y16 -0.34582 -0.00002 -0.00124 -0.03315 -0.03421 -0.38003 Z16 -1.64209 0.00013 -0.00811 0.00792 0.00002 -1.64207 X17 8.34113 0.00033 0.00241 -0.05412 -0.05172 8.28941 Y17 -7.31709 0.00128 0.00122 -0.02312 -0.02176 -7.33885 Z17 -1.75546 -0.00004 -0.00351 0.01666 0.01378 -1.74168 X18 5.04574 -0.00052 0.00209 -0.06543 -0.06336 4.98238 Y18 -4.98998 0.00025 0.00007 -0.03312 -0.03286 -5.02284 Z18 -1.58939 0.00014 -0.00919 0.00905 -0.00012 -1.58951 X19 12.31805 -0.00009 0.00280 -0.04184 -0.03904 12.27902 Y19 -9.75050 -0.00187 0.00246 -0.01096 -0.00839 -9.75889 Z19 -1.96226 0.00005 0.00301 0.02911 0.03350 -1.92876 X20 8.54914 0.00042 -0.00202 -0.09745 -0.09929 8.44986 Y20 6.51468 -0.00138 -0.00152 -0.02142 -0.02280 6.49189 Z20 -1.92007 -0.00002 -0.00096 0.01570 0.01592 -1.90415 X21 12.59447 -0.00002 -0.00260 -0.10218 -0.10453 12.48994 Y21 8.83419 0.00185 -0.00067 -0.00906 -0.00962 8.82457 Z21 -2.12991 0.00003 0.00284 0.02353 0.02848 -2.10143 X22 5.18158 -0.00022 -0.00112 -0.09308 -0.09408 5.08750 Y22 4.29435 -0.00027 -0.00240 -0.03236 -0.03458 4.25977 Z22 -1.72305 0.00012 -0.00523 0.01194 0.00709 -1.71595 X23 7.02149 -0.00010 0.00302 -0.04772 -0.04476 6.97673 Y23 -9.66925 -0.00162 0.00069 -0.02794 -0.02708 -9.69633 Z23 -1.67704 0.00006 -0.00503 0.01887 0.01411 -1.66293 X24 7.29739 -0.00018 -0.00274 -0.10445 -0.10699 7.19040 Y24 8.90453 0.00167 -0.00165 -0.02395 -0.02543 8.87910 Z24 -1.91508 -0.00004 -0.00094 0.01731 0.01738 -1.89770 X25 11.31969 0.00172 -0.00289 -0.10803 -0.11066 11.20903 Y25 11.06770 -0.00113 -0.00150 -0.01324 -0.01461 11.05310 Z25 -2.11698 0.00007 0.00247 0.02455 0.02894 -2.08804 X26 10.97885 0.00211 0.00368 -0.03556 -0.03191 10.94694 Y26 -11.94480 0.00101 0.00265 -0.01453 -0.01176 -11.95656 Z26 -1.89037 0.00008 0.00148 0.03194 0.03443 -1.85594 X27 14.36668 0.00052 0.00232 -0.03969 -0.03735 14.32934 Y27 -9.78294 0.00019 0.00387 -0.00316 0.00080 -9.78214 Z27 -2.06953 -0.00010 0.00620 0.03172 0.03972 -2.02981 X28 14.64588 -0.00006 -0.00293 -0.10157 -0.10423 14.54165 Y28 8.80854 -0.00028 -0.00092 -0.00502 -0.00584 8.80270 Z28 -2.21211 -0.00004 0.00426 0.02571 0.03250 -2.17961 X29 8.62953 -0.00163 -0.00313 -0.10958 -0.11246 8.51707 Y29 11.10502 -0.00098 -0.00197 -0.02103 -0.02285 11.08217 Z29 -2.00903 -0.00010 0.00070 0.02093 0.02299 -1.98604 X30 8.29322 -0.00204 0.00352 -0.03890 -0.03545 8.25777 Y30 -11.90351 0.00092 0.00170 -0.02319 -0.02135 -11.92486 Z30 -1.74231 -0.00002 -0.00244 0.02560 0.02361 -1.71870 X31 4.97319 -0.00063 0.00346 -0.04994 -0.04656 4.92663 Y31 -9.64193 0.00033 0.00083 -0.03277 -0.03176 -9.67369 Z31 -1.56070 0.00017 -0.00849 0.01660 0.00794 -1.55276 X32 5.24474 -0.00006 -0.00249 -0.10488 -0.10718 5.13756 Y32 8.91961 -0.00033 -0.00268 -0.03142 -0.03391 8.88570 Z32 -1.83921 0.00009 -0.00205 0.01625 0.01477 -1.82444 X33 12.34876 -0.00016 -0.00435 -0.11346 -0.11750 12.23126 Y33 12.84016 0.00009 -0.00094 -0.00971 -0.01053 12.82962 Z33 -2.18796 -0.00005 0.00355 0.02747 0.03322 -2.15474 X34 11.95745 -0.00014 0.00317 -0.02930 -0.02618 11.93126 Y34 -13.74688 -0.00006 0.00260 -0.01179 -0.00907 -13.75595 Z34 -1.94226 0.00001 0.00330 0.03830 0.04276 -1.89951 X35 7.64853 0.00036 -0.00221 -0.11272 -0.11466 7.53387 Y35 12.90808 -0.00004 -0.00172 -0.02263 -0.02419 12.88389 Z35 -2.00637 0.00000 0.00079 0.02223 0.02424 -1.98212 X36 7.25912 -0.00001 0.00527 -0.03295 -0.02779 7.23134 Y36 -13.67338 -0.00013 0.00104 -0.02719 -0.02599 -13.69938 Z36 -1.68352 0.00006 -0.00356 0.02757 0.02418 -1.65933 X37 1.60266 0.00062 0.00313 0.01305 0.01666 1.61931 Y37 13.70737 -0.00045 0.00244 0.01135 0.01406 13.72144 Z37 -2.95586 -0.00027 -0.00078 0.00181 0.00104 -2.95482 X38 3.27674 -0.00032 0.00321 0.01773 0.02150 3.29824 Y38 12.61583 0.00012 0.00285 0.01954 0.02266 12.63849 Z38 -3.43477 0.00009 -0.00070 0.00117 0.00080 -3.43397 X39 1.05088 -0.00195 0.00279 0.01165 0.01440 1.06528 Y39 14.17963 0.00129 0.00283 0.00862 0.01162 14.19125 Z39 -0.41737 -0.00017 -0.00098 0.00210 0.00104 -0.41633 X40 0.07942 -0.00146 0.00227 0.00628 0.00945 0.08886 Y40 14.61140 0.00098 0.00172 0.00227 0.00434 14.61574 Z40 -4.91227 0.00123 -0.00008 0.00268 0.00234 -4.90994 X41 -1.18529 0.00150 0.00279 0.00605 0.00868 -1.17662 Y41 15.64990 -0.00107 0.00165 -0.00348 -0.00164 15.64826 Z41 0.20321 -0.00115 -0.00083 0.00324 0.00192 0.20513 X42 2.59053 0.00067 0.00341 0.01671 0.01965 2.61018 Y42 13.29837 -0.00036 0.00256 0.01383 0.01648 13.31485 Z42 1.56629 0.00161 -0.00125 0.00143 0.00039 1.56668 X43 0.64347 0.00004 0.00211 0.00494 0.00847 0.65194 Y43 14.16104 -0.00013 0.00098 0.00121 0.00264 14.16368 Z43 -7.47168 -0.00166 -0.00011 0.00153 0.00125 -7.47043 X44 -2.15689 0.00182 0.00235 0.00111 0.00425 -2.15265 Y44 16.07814 -0.00120 0.00079 -0.00886 -0.00771 16.07043 Z44 -4.29049 0.00031 0.00009 0.00334 0.00275 -4.28774 X45 -2.71393 -0.00063 0.00209 0.00085 0.00320 -2.71073 Y45 16.54262 0.00038 0.00125 -0.00994 -0.00842 16.53419 Z45 -1.75357 0.00015 -0.00021 0.00384 0.00285 -1.75072 X46 -1.72615 -0.00008 0.00243 0.00318 0.00492 -1.72123 Y46 16.13618 0.00008 0.00119 -0.01004 -0.00875 16.12743 Z46 2.76108 0.00173 -0.00062 0.00490 0.00369 2.76477 X47 -3.67786 -0.00078 0.00130 -0.00638 -0.00388 -3.68174 Y47 16.98914 0.00038 0.00018 -0.01895 -0.01831 16.97083 Z47 -6.27190 -0.00152 0.00051 0.00307 0.00261 -6.26928 X48 -0.86627 -0.00018 0.00120 -0.00269 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-0.01843 -0.01961 -1.90053 Y102 -16.87307 0.00104 0.00152 0.02273 0.02452 -16.84856 Z102 -1.70685 -0.00154 0.00013 -0.00457 -0.00629 -1.71314 X103 -2.93418 0.00004 -0.00250 -0.05592 -0.05785 -2.99203 Y103 -14.79305 0.00033 0.00186 0.02499 0.02725 -14.76580 Z103 -4.98674 0.00022 0.00075 0.00848 0.00723 -4.97951 X104 -3.48701 0.00002 0.00043 0.05746 0.05881 -3.42820 Y104 3.79235 -0.00038 -0.00192 0.02802 0.02652 3.81888 Z104 -5.56419 -0.00009 0.00047 -0.01198 -0.01291 -5.57710 X105 -1.35541 0.00026 -0.01028 0.19207 0.18139 -1.17401 Y105 8.06096 0.00074 -0.00324 0.03760 0.03452 8.09548 Z105 0.99219 0.00012 0.00219 -0.04213 -0.04071 0.95148 X106 -0.74841 -0.00004 0.00060 0.02625 0.02595 -0.72246 Y106 -18.51421 -0.00003 0.00106 0.02105 0.02223 -18.49198 Z106 1.88611 -0.00028 -0.00079 -0.01953 -0.02198 1.86413 X107 -2.81280 0.00026 -0.00619 0.12463 0.11897 -2.69383 Y107 7.88072 0.00016 -0.00230 0.03533 0.03337 7.91409 Z107 -3.47160 0.00026 0.00276 -0.02374 -0.02208 -3.49368 X108 -2.12586 0.00006 -0.00045 -0.04377 -0.04418 -2.17005 Y108 -18.69737 0.00005 0.00129 0.02150 0.02309 -18.67428 Z108 -2.61253 0.00030 0.00099 0.00263 0.00165 -2.61088 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.190877 0.001800 NO RMS Displacement 0.045654 0.001200 NO Predicted change in Energy=-5.543655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.510187 4.801980 -1.313297 2 1 0 2.650216 5.846453 -1.581128 3 6 0 1.215832 4.325262 -1.100091 4 6 0 3.630448 3.976968 -1.195419 5 6 0 1.029757 2.930033 -0.743275 6 6 0 0.081696 5.150723 -1.220424 7 6 0 4.937525 4.449448 -1.415812 8 6 0 3.444245 2.582858 -0.834578 9 6 0 2.149663 2.105559 -0.619124 10 6 0 -0.278300 2.452745 -0.535091 11 6 0 4.577543 1.756255 -0.714520 12 6 0 6.042906 3.624898 -1.299154 13 1 0 5.079215 5.492933 -1.686746 14 6 0 -1.198504 4.668605 -1.014152 15 1 0 0.219780 6.196609 -1.484368 16 1 0 2.009371 1.062251 -0.346609 17 6 0 5.857379 2.234969 -0.935421 18 1 0 4.439890 0.713289 -0.439176 19 6 0 7.371412 4.096731 -1.525809 20 6 0 -1.383025 3.275872 -0.663129 21 6 0 -2.355492 5.497631 -1.135830 22 1 0 -0.420433 1.408791 -0.265153 23 6 0 7.011733 1.401819 -0.817461 24 6 0 -2.713311 2.797170 -0.460132 25 6 0 -3.603747 4.997424 -0.931224 26 6 0 8.440585 3.264266 -1.404514 27 1 0 7.510074 5.139061 -1.798788 28 1 0 -2.216537 6.543129 -1.397086 29 6 0 -3.786285 3.625641 -0.588730 30 6 0 8.258278 1.897730 -1.044011 31 1 0 6.873771 0.360496 -0.539800 32 1 0 -2.844536 1.749509 -0.201711 33 1 0 -4.471828 5.641488 -1.027468 34 1 0 9.443965 3.639100 -1.581310 35 1 0 -4.792423 3.247461 -0.432507 36 1 0 9.124742 1.250889 -0.951054 37 6 0 -5.647228 0.164784 -0.278415 38 1 0 -4.992521 0.902478 -0.735816 39 6 0 -5.825650 0.174413 1.107341 40 6 0 -6.292382 -0.760537 -1.101719 41 6 0 -6.706362 -0.811756 1.708910 42 6 0 -5.187820 1.111303 1.944009 43 6 0 -6.123573 -0.766531 -2.499351 44 6 0 -7.171823 -1.746595 -0.499874 45 6 0 -7.347396 -1.739626 0.885391 46 6 0 -6.888227 -0.794445 3.104853 47 6 0 -7.821155 -2.673511 -1.336831 48 6 0 -6.770938 -1.682138 -3.310263 49 1 0 -5.466623 -0.027176 -2.951389 50 6 0 -5.379454 1.117129 3.315129 51 1 0 -4.533478 1.857871 1.500941 52 1 0 -8.007675 -2.476281 1.336750 53 6 0 -7.646867 -2.667585 -2.709895 54 1 0 -8.480749 -3.412593 -0.888330 55 6 0 -6.607448 -1.691722 -4.729033 56 6 0 -6.256643 0.133203 3.915030 57 6 0 -4.741468 2.070773 4.165763 58 1 0 -7.548651 -1.531138 3.556103 59 6 0 -8.304862 -3.602658 -3.565474 60 6 0 -6.440645 0.161234 5.330900 61 6 0 -4.949090 2.058477 5.510145 62 6 0 -7.255808 -2.603242 -5.503147 63 1 0 -5.951127 -0.951841 -5.178702 64 1 0 -4.085779 2.809319 3.713041 65 6 0 -5.810913 1.089293 6.101137 66 6 0 -8.117060 -3.573111 -4.912589 67 1 0 -8.962342 -4.341179 -3.115305 68 1 0 -7.098695 -0.576419 5.781626 69 1 0 -4.457675 2.790612 6.143183 70 1 0 -7.120775 -2.596840 -6.580095 71 1 0 -5.962708 1.097734 7.175782 72 1 0 -8.625255 -4.290961 -5.548578 73 6 0 4.286243 -1.988320 1.895259 74 1 0 4.365377 -1.451187 2.838094 75 6 0 3.022627 -2.194145 1.336911 76 6 0 5.451704 -2.453753 1.280284 77 6 0 2.917066 -2.918164 0.081139 78 6 0 1.844431 -1.720543 1.947776 79 6 0 6.728426 -2.249918 1.838128 80 6 0 5.346710 -3.173008 0.021820 81 6 0 4.082684 -3.383265 -0.533531 82 6 0 1.639811 -3.124223 -0.474434 83 6 0 6.526082 -3.635260 -0.594693 84 6 0 7.879494 -2.711609 1.221230 85 1 0 6.809013 -1.715970 2.782695 86 6 0 0.595355 -1.924523 1.386220 87 1 0 1.921973 -1.180016 2.888946 88 1 0 4.003705 -3.924190 -1.474261 89 6 0 7.775199 -3.424907 -0.036507 90 1 0 6.449655 -4.172730 -1.537645 91 6 0 9.177175 -2.511199 1.783289 92 6 0 0.489566 -2.651825 0.136143 93 6 0 -0.603131 -1.437179 1.995175 94 1 0 1.558267 -3.668678 -1.413076 95 6 0 8.975700 -3.890034 -0.656838 96 6 0 -0.808843 -2.850518 -0.425672 97 6 0 -1.818302 -1.645484 1.418240 98 6 0 10.292540 -2.973918 1.154979 99 1 0 9.254696 -1.979408 2.728201 100 1 0 -0.523384 -0.895962 2.934602 101 6 0 -1.922267 -2.364378 0.189868 102 6 0 10.190389 -3.672741 -0.083837 103 1 0 8.897552 -4.423575 -1.600687 104 1 0 -0.888432 -3.399118 -1.361110 105 1 0 -2.720060 -1.266061 1.890835 106 1 0 11.271239 -2.814397 1.596471 107 1 0 -2.902100 -2.518184 -0.251199 108 1 0 11.093071 -4.032511 -0.568784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0453600 0.0162175 0.0149854 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8178.0787174892 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20789303 A.U. after 11 cycles Convg = 0.9478D-08 -V/T = 2.0145 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000413411 -0.000039538 -0.000011637 2 1 -0.000065817 -0.000016389 -0.000031900 3 6 -0.001269819 -0.000484193 0.000018780 4 6 -0.001229139 0.000490646 0.000032161 5 6 0.001199727 -0.000459289 0.000019138 6 6 0.000349889 0.001028985 0.000014004 7 6 0.000177337 -0.001112474 0.000019267 8 6 0.001186381 0.000392010 0.000012769 9 6 -0.000654880 0.000019269 0.000034836 10 6 -0.000426680 0.000989312 -0.000004941 11 6 -0.000528460 -0.000961406 0.000065823 12 6 -0.000257557 0.001081936 0.000034422 13 1 -0.000018757 0.000112665 -0.000037859 14 6 -0.000342494 -0.001053945 0.000002374 15 1 -0.000118852 -0.000149238 -0.000034156 16 1 -0.000038013 -0.000026001 0.000115426 17 6 0.000227284 0.000899712 -0.000001373 18 1 -0.000044533 0.000130791 0.000115025 19 6 -0.000179583 -0.001288967 0.000027014 20 6 0.000250308 -0.000959642 -0.000005629 21 6 -0.000003982 0.001228468 0.000005067 22 1 -0.000026861 -0.000156825 0.000104535 23 6 -0.000126430 -0.001151569 0.000062869 24 6 -0.000126355 0.000989542 -0.000046728 25 6 0.001155492 -0.000755576 0.000020184 26 6 0.001247206 0.000685525 0.000058574 27 1 0.000042694 0.000135424 -0.000031345 28 1 -0.000097792 -0.000187327 -0.000027997 29 6 -0.000916047 -0.000679965 -0.000122774 30 6 -0.001233724 0.000649871 0.000004576 31 1 -0.000082095 0.000184905 0.000109476 32 1 -0.000046226 -0.000184284 0.000086906 33 1 -0.000106918 0.000082160 -0.000037755 34 1 -0.000194348 -0.000017901 0.000002920 35 1 0.000415303 -0.000029966 -0.000056121 36 1 0.000022548 -0.000074136 0.000058215 37 6 0.000418568 -0.000360866 -0.000247209 38 1 -0.000312089 0.000034493 -0.000001032 39 6 -0.001334317 0.000848641 -0.000098804 40 6 -0.000958848 0.000639841 0.000742188 41 6 0.000901031 -0.000649351 -0.000745121 42 6 0.000534940 -0.000322069 0.001092774 43 6 0.000041955 -0.000119864 -0.001029235 44 6 0.001118403 -0.000763551 0.000218103 45 6 -0.000401825 0.000241121 0.000101707 46 6 -0.000060242 0.000052536 0.001105263 47 6 -0.000507854 0.000247708 -0.000977972 48 6 -0.000087114 0.000104440 0.001073264 49 1 -0.000095254 0.000031987 0.000193964 50 6 -0.000481160 0.000271466 -0.000899552 51 1 -0.000381477 0.000012180 0.000054245 52 1 0.000060423 -0.000076661 -0.000040770 53 6 0.000471801 -0.000293634 0.000941687 54 1 0.000088379 -0.000077466 0.000104741 55 6 -0.000262876 0.000086789 -0.001142234 56 6 -0.000015940 -0.000088828 -0.001129986 57 6 0.000201463 -0.000086236 0.001126157 58 1 0.000030515 -0.000062164 -0.000140130 59 6 -0.000264304 0.000064464 -0.001251224 60 6 0.000260845 -0.000130898 0.001255374 61 6 0.000720447 -0.000502183 -0.000885241 62 6 0.001023030 -0.000625244 0.000440787 63 1 -0.000048335 0.000019227 0.000208310 64 1 -0.000143734 0.000038354 -0.000165062 65 6 -0.001130973 0.000656981 -0.000498921 66 6 -0.000774659 0.000510622 0.000970409 67 1 0.000074229 -0.000061554 0.000146162 68 1 -0.000009886 -0.000029030 -0.000163511 69 1 -0.000174597 0.000113749 0.000020633 70 1 -0.000130582 0.000080376 0.000026276 71 1 0.000078074 -0.000064017 0.000028149 72 1 0.000105504 -0.000081454 -0.000057420 73 6 0.000176019 -0.000399164 0.000349870 74 1 -0.000060012 -0.000094445 -0.000607029 75 6 -0.000137350 -0.000199984 -0.001502236 76 6 -0.000246640 0.000739333 -0.001487087 77 6 0.000418105 -0.000629880 0.001420158 78 6 0.000067936 0.000633864 0.000196854 79 6 0.000189810 -0.001464248 0.000186699 80 6 0.000299345 0.000325238 0.001419306 81 6 -0.000040890 0.000409473 -0.000356231 82 6 -0.000071000 0.001560220 -0.000178691 83 6 0.000060634 -0.000677563 -0.000186446 84 6 -0.000051817 0.001362113 -0.000543458 85 1 -0.000085587 0.000043819 -0.000567406 86 6 0.000176619 -0.000746653 -0.000619103 87 1 -0.000033614 -0.000239333 -0.000625741 88 1 0.000216238 0.000147743 0.000567523 89 6 0.000013193 0.000889515 0.000491049 90 1 0.000178244 0.000280440 0.000527351 91 6 0.000095710 -0.001746727 -0.000192085 92 6 0.000267831 -0.001280173 0.000473450 93 6 0.000046876 0.000651894 -0.000116375 94 1 0.000250787 0.000021301 0.000600913 95 6 0.000103940 -0.000866944 0.000135792 96 6 0.000091692 0.002042552 0.000251085 97 6 0.000453255 -0.000363089 0.000406694 98 6 0.000204641 0.001269051 0.000926362 99 1 -0.000103425 0.000075305 -0.000503871 100 1 0.000006257 -0.000266248 -0.000571395 101 6 -0.000093063 -0.001391154 -0.001029372 102 6 -0.000228223 0.000596218 -0.000736023 103 1 0.000135122 0.000303307 0.000462941 104 1 0.000309671 0.000030797 0.000646919 105 1 0.000003752 -0.000425606 -0.000543859 106 1 0.000001745 0.000010670 -0.000157120 107 1 0.000188771 0.000067864 0.000096709 108 1 0.000089664 0.000357997 0.000412938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042552 RMS 0.000567922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 DE= -5.89D-04 DEPred=-5.54D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 8.22D-01 DXNew= 2.4935D+00 2.4653D+00 Trust test= 1.06D+00 RLast= 8.22D-01 DXMaxT set to 2.47D+00 Eigenvalues --- -0.00004 -0.00001 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00006 0.00042 0.00048 0.00049 0.00082 Eigenvalues --- 0.00100 0.00100 0.00138 0.00298 0.00298 Eigenvalues --- 0.00299 0.00325 0.00326 0.00333 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02465 0.02511 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02830 0.02887 0.02905 0.03755 0.03762 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04593 0.04598 0.04599 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05877 0.05921 0.05940 0.06041 Eigenvalues --- 0.06043 0.06044 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06959 Eigenvalues --- 0.06963 0.07099 0.07103 0.07118 0.07554 Eigenvalues --- 0.07583 0.07634 0.07658 0.07669 0.07671 Eigenvalues --- 0.08553 0.08555 0.08556 0.09450 0.09459 Eigenvalues --- 0.09476 0.09793 0.09873 0.10068 0.10180 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11241 0.11292 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12162 0.12178 Eigenvalues --- 0.12267 0.13682 0.13682 0.13683 0.14299 Eigenvalues --- 0.14322 0.14328 0.14686 0.14746 0.14942 Eigenvalues --- 0.14945 0.14946 0.14963 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22195 Eigenvalues --- 0.22295 0.22326 0.22968 0.22970 0.23090 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28423 0.28430 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33154 0.33170 0.33815 0.33838 Eigenvalues --- 0.33844 0.33962 0.34025 0.34316 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36006 0.37300 0.37694 Eigenvalues --- 0.37695 0.37697 0.37697 0.39095 0.40055 Eigenvalues --- 0.40719 0.40849 0.43045 0.43047 0.43048 Eigenvalues --- 0.45318 0.45361 0.45550 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50453 Eigenvalues --- 0.50471 0.50474 0.54782 0.54891 0.54925 Eigenvalues --- 0.58211 0.58298 0.58565 0.63049 0.63052 Eigenvalues --- 0.63069 0.67307 0.67324 0.67391 0.71255 Eigenvalues --- 0.71303 0.71403 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81799 0.81806 0.81808 0.92764 Eigenvalues --- 0.92803 0.92810 1.02656 1.02660 1.02753 Eigenvalues --- 1.03495 1.03503 1.03529 1.05836 1.05883 Eigenvalues --- 1.06023 1.12897 1.12916 1.12925 1.18459 Eigenvalues --- 1.18476 1.18510 1.21490 1.21596 1.21620 Eigenvalues --- 1.21628 1.21639 1.21653 1.27458 1.27569 Eigenvalues --- 1.28030 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36288 1.36293 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49843 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62554 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72674 1.72686 Eigenvalues --- 1.78183 1.78196 1.78209 RFO step: Lambda=-1.03131483D-03 EMin=-4.44526430D-05 Quartic linear search produced a step of 2.00000. TrRot= 0.000705 -0.000863 0.000485 -0.310268 0.000136 0.310472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.38708 0.00041 -0.14947 -0.00208 -0.15100 12.23609 Y1 -0.46843 -0.00004 -0.01706 -0.03388 -0.04924 -0.51767 Z1 -1.98063 -0.00001 0.03991 0.00705 0.04585 -1.93478 X2 14.43967 -0.00007 -0.14734 -0.00424 -0.15103 14.28865 Y2 -0.49320 -0.00002 -0.00197 -0.04697 -0.04682 -0.54002 Z2 -2.07118 -0.00003 0.05054 0.00927 0.05843 -2.01275 X3 11.13553 -0.00127 -0.16952 0.01615 -0.15328 10.98225 Y3 1.85307 -0.00048 -0.02741 -0.02543 -0.05139 1.80167 Z3 -1.94938 0.00002 0.03419 -0.00116 0.03217 -1.91721 X4 11.08162 -0.00123 -0.13647 -0.01370 -0.14913 10.93249 Y4 -2.76010 0.00049 -0.02570 -0.02491 -0.04917 -2.80928 Z4 -1.90398 0.00003 0.03455 0.01060 0.04410 -1.85988 X5 8.39422 0.00120 -0.16836 0.01551 -0.15275 8.24148 Y5 1.88423 -0.00046 -0.04556 -0.00673 -0.05140 1.83283 Z5 -1.83006 0.00002 0.02026 -0.00145 0.01831 -1.81174 X6 12.43960 0.00035 -0.18172 0.03153 -0.15058 12.28902 Y6 4.17057 0.00103 -0.01729 -0.03754 -0.05311 4.11746 Z6 -2.03241 0.00001 0.04451 -0.00988 0.03370 -1.99872 X7 12.33104 0.00018 -0.11439 -0.03097 -0.14384 12.18720 Y7 -5.10715 -0.00111 -0.01741 -0.03081 -0.04653 -5.15368 Z7 -1.94823 0.00002 0.04795 0.01582 0.06247 -1.88575 X8 8.34080 0.00119 -0.13616 -0.01341 -0.14853 8.19227 Y8 -2.72803 0.00039 -0.04450 -0.00879 -0.05241 -2.78044 Z8 -1.77682 0.00001 0.01739 0.00935 0.02605 -1.75077 X9 7.08726 -0.00065 -0.15669 0.00399 -0.15212 6.93515 Y9 -0.40604 0.00002 -0.05393 0.00029 -0.05302 -0.45906 Z9 -1.74167 0.00003 0.00991 0.00528 0.01476 -1.72691 X10 7.14043 -0.00043 -0.18683 0.03521 -0.15200 6.98843 Y10 4.23073 0.00099 -0.05193 0.00214 -0.04916 4.18157 Z10 -1.81028 0.00000 0.02017 -0.01210 0.00782 -1.80246 X11 7.03455 -0.00053 -0.12359 -0.02213 -0.14419 6.89035 Y11 -5.04427 -0.00096 -0.05496 -0.00191 -0.05626 -5.10053 Z11 -1.69484 0.00007 0.01217 0.00948 0.02104 -1.67380 X12 11.02351 -0.00026 -0.10026 -0.04008 -0.13836 10.88515 Y12 -7.37099 0.00108 -0.02446 -0.02509 -0.04812 -7.41912 Z12 -1.87582 0.00003 0.04737 0.01464 0.06078 -1.81503 X13 14.38339 -0.00002 -0.11148 -0.03372 -0.14369 14.23970 Y13 -5.13557 0.00011 0.00060 -0.04311 -0.04040 -5.17597 Z13 -2.04463 -0.00004 0.05947 0.02100 0.07890 -1.96573 X14 11.18400 -0.00034 -0.19766 0.05049 -0.14802 11.03598 Y14 6.46356 -0.00105 -0.02840 -0.02648 -0.05341 6.41014 Z14 -2.01392 0.00000 0.04377 -0.02326 0.01984 -1.99408 X15 14.49285 -0.00012 -0.18079 0.03051 -0.15068 14.34218 Y15 4.15017 -0.00015 -0.00651 -0.05134 -0.05571 4.09446 Z15 -2.11554 -0.00003 0.05361 -0.00779 0.04462 -2.07092 X16 5.03496 -0.00004 -0.15907 0.00646 -0.15203 4.88293 Y16 -0.38003 -0.00003 -0.06841 0.01274 -0.05547 -0.43550 Z16 -1.64207 0.00012 0.00004 0.00518 0.00505 -1.63702 X17 8.28941 0.00023 -0.10344 -0.03702 -0.13847 8.15094 Y17 -7.33885 0.00090 -0.04352 -0.01096 -0.05361 -7.39246 Z17 -1.74168 0.00000 0.02756 0.01031 0.03700 -1.70467 X18 4.98238 -0.00004 -0.12672 -0.01867 -0.14386 4.83852 Y18 -5.02284 0.00013 -0.06573 0.00541 -0.06014 -5.08298 Z18 -1.58951 0.00012 -0.00024 0.00691 0.00633 -1.58318 X19 12.27902 -0.00018 -0.07807 -0.05612 -0.13174 12.14728 Y19 -9.75889 -0.00129 -0.01678 -0.03073 -0.04582 -9.80471 Z19 -1.92876 0.00003 0.06700 0.01844 0.08395 -1.84481 X20 8.44986 0.00025 -0.19858 0.05094 -0.14849 8.30137 Y20 6.49189 -0.00096 -0.04559 -0.00579 -0.05048 6.44141 Z20 -1.90415 -0.00001 0.03184 -0.02501 0.00651 -1.89764 X21 12.48994 0.00000 -0.20907 0.06970 -0.14072 12.34922 Y21 8.82457 0.00123 -0.01923 -0.03879 -0.05628 8.76829 Z21 -2.10143 0.00001 0.05695 -0.03716 0.01904 -2.08239 X22 5.08750 -0.00003 -0.18816 0.03629 -0.15224 4.93526 Y22 4.25977 -0.00016 -0.06916 0.02069 -0.04826 4.21151 Z22 -1.71595 0.00010 0.01419 -0.01202 0.00219 -1.71377 X23 6.97673 -0.00013 -0.08952 -0.04502 -0.13206 6.84467 Y23 -9.69633 -0.00115 -0.05417 -0.00481 -0.05838 -9.75471 Z23 -1.66293 0.00006 0.02823 0.00499 0.03241 -1.63052 X24 7.19040 -0.00013 -0.21397 0.07222 -0.14309 7.04731 Y24 8.87910 0.00099 -0.05086 0.00404 -0.04616 8.83294 Z24 -1.89770 -0.00005 0.03475 -0.04312 -0.00843 -1.90613 X25 11.20903 0.00116 -0.22131 0.08887 -0.13425 11.07479 Y25 11.05310 -0.00076 -0.02921 -0.02656 -0.05430 10.99879 Z25 -2.08804 0.00002 0.05788 -0.05628 0.00111 -2.08693 X26 10.94694 0.00125 -0.06383 -0.06414 -0.12505 10.82189 Y26 -11.95656 0.00069 -0.02353 -0.02660 -0.04871 -12.00527 Z26 -1.85594 0.00006 0.06887 0.01340 0.08086 -1.77508 X27 14.32934 0.00004 -0.07469 -0.05923 -0.13147 14.19786 Y27 -9.78214 0.00014 0.00159 -0.04208 -0.03839 -9.82053 Z27 -2.02981 -0.00003 0.07943 0.02668 0.10436 -1.92545 X28 14.54165 -0.00010 -0.20847 0.06888 -0.14093 14.40072 Y28 8.80270 -0.00019 -0.01169 -0.05341 -0.06294 8.73976 Z28 -2.17961 -0.00003 0.06500 -0.03200 0.03199 -2.14762 X29 8.51707 -0.00092 -0.22492 0.09211 -0.13460 8.38247 Y29 11.08217 -0.00068 -0.04569 -0.00558 -0.05035 11.03182 Z29 -1.98604 -0.00012 0.04598 -0.06140 -0.01556 -2.00161 X30 8.25777 -0.00123 -0.07091 -0.05835 -0.12633 8.13145 Y30 -11.92486 0.00065 -0.04269 -0.01318 -0.05501 -11.97987 Z30 -1.71870 0.00000 0.04721 0.00712 0.05327 -1.66543 X31 4.92663 -0.00008 -0.09312 -0.04097 -0.13160 4.79503 Y31 -9.67369 0.00018 -0.06352 0.00107 -0.06227 -9.73596 Z31 -1.55276 0.00011 0.01589 -0.00216 0.01319 -1.53957 X32 5.13756 -0.00005 -0.21437 0.07180 -0.14390 4.99366 Y32 8.88570 -0.00018 -0.06783 0.02564 -0.04196 8.84373 Z32 -1.82444 0.00009 0.02954 -0.04269 -0.01294 -1.83738 X33 12.23126 -0.00011 -0.23500 0.10451 -0.13266 12.09860 Y33 12.82962 0.00008 -0.02107 -0.03498 -0.05436 12.77527 Z33 -2.15474 -0.00004 0.06645 -0.06641 -0.00050 -2.15524 X34 11.93126 -0.00019 -0.05237 -0.07215 -0.12124 11.81002 Y34 -13.75595 -0.00002 -0.01814 -0.03036 -0.04689 -13.80284 Z34 -1.89951 0.00000 0.08551 0.01452 0.09842 -1.80109 X35 7.53387 0.00042 -0.22933 0.10870 -0.12279 7.41108 Y35 12.88389 -0.00003 -0.04838 0.00292 -0.04473 12.83917 Z35 -1.98212 -0.00006 0.04848 -0.07898 -0.03044 -2.01257 X36 7.23134 0.00002 -0.05557 -0.06832 -0.12060 7.11074 Y36 -13.69938 -0.00007 -0.05199 -0.00726 -0.05860 -13.75798 Z36 -1.65933 0.00006 0.04837 0.00360 0.05097 -1.60836 X37 1.61931 0.00042 0.03331 -0.07276 -0.04191 1.57740 Y37 13.72144 -0.00036 0.02813 -0.05146 -0.02375 13.69769 Z37 -2.95482 -0.00025 0.00209 0.01687 0.01980 -2.93501 X38 3.29824 -0.00031 0.04300 -0.08918 -0.04848 3.24976 Y38 12.63849 0.00003 0.04533 -0.07706 -0.03180 12.60669 Z38 -3.43397 0.00000 0.00160 0.01548 0.01767 -3.41630 X39 1.06528 -0.00133 0.02880 -0.06394 -0.03737 1.02790 Y39 14.19125 0.00085 0.02324 -0.03687 -0.01426 14.17699 Z39 -0.41633 -0.00010 0.00208 0.01652 0.01954 -0.39679 X40 0.08886 -0.00096 0.01890 -0.05744 -0.04144 0.04743 Y40 14.61574 0.00064 0.00868 -0.03085 -0.02282 14.59292 Z40 -4.90994 0.00074 0.00467 0.01468 0.02043 -4.88950 X41 -1.17662 0.00090 0.01735 -0.04762 -0.03271 -1.20933 Y41 15.64826 -0.00065 -0.00329 -0.00417 -0.00858 15.63968 Z41 0.20513 -0.00075 0.00384 0.01397 0.01910 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-0.01411 -0.06782 -2.54799 X102 -1.90053 -0.00023 -0.03921 0.01427 -0.02105 -1.92158 Y102 -16.84856 0.00060 0.04904 0.02848 0.07634 -16.77222 Z102 -1.71314 -0.00074 -0.01257 -0.00026 -0.01280 -1.72594 X103 -2.99203 0.00014 -0.11569 0.04346 -0.06918 -3.06121 Y103 -14.76580 0.00030 0.05449 0.03378 0.08699 -14.67881 Z103 -4.97951 0.00046 0.01446 -0.00402 0.01071 -4.96879 X104 -3.42820 0.00031 0.11761 0.14572 0.26252 -3.16569 Y104 3.81888 0.00003 0.05305 0.04105 0.09283 3.91170 Z104 -5.57710 0.00065 -0.02581 -0.02149 -0.04624 -5.62334 X105 -1.17401 0.00000 0.36279 -0.01385 0.34809 -0.82592 Y105 8.09548 -0.00043 0.06904 -0.00735 0.06063 8.15610 Z105 0.95148 -0.00054 -0.08142 -0.00763 -0.08812 0.86336 X106 -0.72246 0.00000 0.05190 -0.01167 0.04492 -0.67754 Y106 -18.49198 0.00001 0.04446 0.02173 0.06512 -18.42686 Z106 1.86413 -0.00016 -0.04396 0.00358 -0.04057 1.82355 X107 -2.69383 0.00019 0.23793 0.07441 0.31096 -2.38287 Y107 7.91409 0.00007 0.06674 0.01534 0.08088 7.99497 Z107 -3.49368 0.00010 -0.04416 -0.01970 -0.06273 -3.55641 X108 -2.17005 0.00009 -0.08836 0.01447 -0.06975 -2.23979 Y108 -18.67428 0.00036 0.04618 0.03303 0.07800 -18.59628 Z108 -2.61088 0.00041 0.00329 -0.00232 0.00097 -2.60991 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.356809 0.001800 NO RMS Displacement 0.096580 0.001200 NO Predicted change in Energy=-5.901123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.548461 4.656363 -1.473451 2 1 0 2.692140 5.689459 -1.779508 3 6 0 1.252380 4.191128 -1.248910 4 6 0 3.665398 3.833795 -1.319053 5 6 0 1.059894 2.811905 -0.839511 6 6 0 0.122730 5.016264 -1.406550 7 6 0 4.974323 4.296591 -1.548539 8 6 0 3.474307 2.455136 -0.907909 9 6 0 2.177193 1.989168 -0.679673 10 6 0 -0.251860 2.348200 -0.618645 11 6 0 4.606351 1.631588 -0.753324 12 6 0 6.077493 3.476210 -1.395882 13 1 0 5.117889 5.329408 -1.855615 14 6 0 -1.159862 4.547855 -1.189357 15 1 0 0.267022 6.050337 -1.709744 16 1 0 2.033385 0.957825 -0.367524 17 6 0 5.887993 2.100608 -0.984927 18 1 0 4.465737 0.600091 -0.440989 19 6 0 7.408319 3.939265 -1.629277 20 6 0 -1.352362 3.170645 -0.785377 21 6 0 -2.311533 5.378549 -1.350346 22 1 0 -0.399120 1.316692 -0.306839 23 6 0 7.041704 1.271392 -0.832189 24 6 0 -2.687294 2.707348 -0.572510 25 6 0 -3.563348 4.893529 -1.136514 26 6 0 8.475945 3.111657 -1.472614 27 1 0 7.548337 4.971502 -1.936296 28 1 0 -2.164178 6.412242 -1.649876 29 6 0 -3.754432 3.536583 -0.743668 30 6 0 8.289950 1.758145 -1.067715 31 1 0 6.900623 0.241137 -0.519936 32 1 0 -2.825365 1.671692 -0.271303 33 1 0 -4.428744 5.536651 -1.263175 34 1 0 9.481034 3.479006 -1.655112 35 1 0 -4.765018 3.173842 -0.582064 36 1 0 9.155956 1.115074 -0.947260 37 6 0 -5.635445 0.152934 -0.280375 38 1 0 -4.973486 0.863470 -0.768537 39 6 0 -5.820798 0.226223 1.102834 40 6 0 -6.283187 -0.804382 -1.063712 41 6 0 -6.708933 -0.726934 1.744256 42 6 0 -5.180953 1.196865 1.899375 43 6 0 -6.109258 -0.871708 -2.459285 44 6 0 -7.168405 -1.758969 -0.422122 45 6 0 -7.350527 -1.688652 0.960698 46 6 0 -6.895311 -0.646155 3.137953 47 6 0 -7.815961 -2.721831 -1.219675 48 6 0 -6.755667 -1.820890 -3.230843 49 1 0 -5.448955 -0.153790 -2.940384 50 6 0 -5.379769 1.266951 3.267177 51 1 0 -4.518565 1.917230 1.427296 52 1 0 -8.015469 -2.402007 1.441874 53 6 0 -7.634871 -2.777999 -2.590467 54 1 0 -8.478835 -3.438917 -0.741042 55 6 0 -6.586906 -1.893351 -4.647633 56 6 0 -6.262295 0.314107 3.907717 57 6 0 -4.741782 2.257713 4.074849 58 1 0 -7.559810 -1.359838 3.619419 59 6 0 -8.289046 -3.751459 -3.406286 60 6 0 -6.447951 0.405518 5.321326 61 6 0 -4.952334 2.306455 5.417670 62 6 0 -7.232292 -2.838522 -5.382530 63 1 0 -5.928719 -1.173634 -5.126592 64 1 0 -4.084026 2.973370 3.589247 65 6 0 -5.816778 1.365095 6.050098 66 6 0 -8.095568 -3.782267 -4.752224 67 1 0 -8.947977 -4.469252 -2.925502 68 1 0 -7.107934 -0.310450 5.803287 69 1 0 -4.461430 3.065492 6.018649 70 1 0 -7.093674 -2.880591 -6.458324 71 1 0 -5.968636 1.421463 7.123489 72 1 0 -8.600289 -4.528357 -5.358074 73 6 0 4.254165 -1.802265 1.921013 74 1 0 4.339299 -1.208067 2.827312 75 6 0 2.989561 -2.021710 1.370220 76 6 0 5.413582 -2.326755 1.344260 77 6 0 2.875763 -2.821541 0.164194 78 6 0 1.817004 -1.494448 1.945117 79 6 0 6.691781 -2.108128 1.893826 80 6 0 5.300367 -3.126499 0.137673 81 6 0 4.035316 -3.347853 -0.410863 82 6 0 1.597110 -3.037540 -0.385205 83 6 0 6.473892 -3.651584 -0.438688 84 6 0 7.836596 -2.629791 1.315666 85 1 0 6.777992 -1.513911 2.800509 86 6 0 0.567223 -1.713901 1.391929 87 1 0 1.901031 -0.901514 2.851917 88 1 0 3.950294 -3.946569 -1.314301 89 6 0 7.723951 -3.426440 0.110528 90 1 0 6.390709 -4.249753 -1.343065 91 6 0 9.135989 -2.412951 1.868693 92 6 0 0.452940 -2.510807 0.188352 93 6 0 -0.625805 -1.181520 1.968190 94 1 0 1.510099 -3.635376 -1.288604 95 6 0 8.918853 -3.953853 -0.470021 96 6 0 -0.846993 -2.721501 -0.366726 97 6 0 -1.842204 -1.410072 1.401469 98 6 0 10.245025 -2.935973 1.279435 99 1 0 9.219030 -1.818903 2.774844 100 1 0 -0.539536 -0.592646 2.875829 101 6 0 -1.954189 -2.192388 0.215772 102 6 0 10.134781 -3.717704 0.091870 103 1 0 8.833800 -4.549480 -1.374857 104 1 0 -0.932102 -3.317023 -1.269614 105 1 0 -2.740158 -1.002339 1.850279 106 1 0 11.225214 -2.762143 1.712349 107 1 0 -2.935453 -2.359622 -0.217553 108 1 0 11.033363 -4.124443 -0.362002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0465506 0.0162867 0.0151338 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8223.5947308369 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.20906754 A.U. after 13 cycles Convg = 0.6678D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000384634 -0.000018430 -0.000026433 2 1 0.000140686 -0.000047450 -0.000039474 3 6 -0.000845768 -0.000334870 0.000078523 4 6 -0.000863294 0.000234673 0.000095965 5 6 0.000750418 -0.000302658 -0.000014238 6 6 0.000312302 0.000689237 -0.000022725 7 6 0.000306230 -0.000758405 -0.000017988 8 6 0.000700364 0.000307631 -0.000015261 9 6 -0.000334809 0.000013980 0.000077737 10 6 -0.000253683 0.000721182 0.000032759 11 6 -0.000285463 -0.000682559 0.000095424 12 6 -0.000145221 0.000525669 0.000095318 13 1 0.000222566 0.000043021 -0.000046545 14 6 -0.000139695 -0.000481044 0.000014033 15 1 0.000055071 -0.000151730 -0.000038612 16 1 -0.000139592 0.000023430 0.000072471 17 6 0.000007675 0.000622585 -0.000024032 18 1 -0.000342250 0.000102522 0.000104332 19 6 -0.000048188 -0.000728337 -0.000014371 20 6 0.000109889 -0.000665157 0.000036958 21 6 0.000006354 0.000573131 -0.000018979 22 1 0.000066224 -0.000054599 0.000010333 23 6 0.000013879 -0.000682666 0.000085929 24 6 0.000078685 0.000967694 -0.000071381 25 6 0.000892866 -0.000420062 -0.000084990 26 6 0.001021128 0.000427424 0.000008116 27 1 0.000323936 0.000052758 -0.000057905 28 1 0.000126622 -0.000222981 -0.000034816 29 6 -0.001040502 -0.000811424 0.000073758 30 6 -0.001172883 0.000471939 0.000048769 31 1 -0.000548319 0.000097232 0.000124869 32 1 0.000215538 -0.000106004 -0.000016057 33 1 -0.000157958 -0.000242520 -0.000041648 34 1 -0.000090150 0.000005749 0.000010180 35 1 -0.000055016 -0.000008828 -0.000000559 36 1 -0.000104548 0.000061216 0.000044343 37 6 0.000204994 -0.000205286 0.000046241 38 1 -0.000163039 0.000093441 0.000083995 39 6 -0.000980071 0.000390579 -0.000074907 40 6 -0.000867083 0.000411843 0.000544439 41 6 0.000700214 -0.000454876 -0.000470285 42 6 0.000213793 -0.000133312 0.000742024 43 6 -0.000028251 -0.000142014 -0.000839685 44 6 0.000790120 -0.000486656 0.000144308 45 6 -0.000340629 0.000199629 0.000075402 46 6 -0.000125094 0.000093089 0.000747451 47 6 -0.000409501 0.000228511 -0.000608255 48 6 -0.000164628 0.000076667 0.000668027 49 1 -0.000199826 0.000085672 0.000153446 50 6 -0.000516181 0.000151623 -0.000605938 51 1 -0.000016514 -0.000030026 -0.000182650 52 1 0.000121212 -0.000124329 -0.000050321 53 6 0.000365396 -0.000215633 0.000530245 54 1 0.000151946 -0.000118670 0.000046597 55 6 -0.000293096 0.000095694 -0.000823059 56 6 0.000052938 -0.000065110 -0.000660335 57 6 0.000025237 -0.000078780 0.000920594 58 1 0.000092692 -0.000104709 -0.000133713 59 6 -0.000128940 0.000060860 -0.000754188 60 6 0.000131543 -0.000027841 0.000731263 61 6 0.000380887 -0.000346285 -0.000676608 62 6 0.000644355 -0.000418267 0.000357232 63 1 -0.000135025 0.000065947 0.000145685 64 1 -0.000216152 0.000072928 -0.000032366 65 6 -0.000658270 0.000406908 -0.000277824 66 6 -0.000432840 0.000329375 0.000605016 67 1 0.000128467 -0.000092301 0.000077566 68 1 0.000060137 -0.000036969 -0.000128559 69 1 -0.000182706 0.000111791 -0.000000504 70 1 -0.000110521 0.000071709 0.000106901 71 1 0.000077966 -0.000032829 -0.000119503 72 1 0.000164541 -0.000101280 0.000060844 73 6 0.000121351 -0.000506444 0.000277178 74 1 0.000178698 0.000051119 -0.000036036 75 6 -0.000311205 -0.000229952 -0.000962391 76 6 -0.000280356 0.000635930 -0.000909586 77 6 0.000281716 -0.000589294 0.000643741 78 6 0.000071286 0.000382562 0.000182771 79 6 0.000152102 -0.001133747 0.000256330 80 6 0.000307971 0.000177028 0.000815583 81 6 0.000000218 0.000374019 -0.000351856 82 6 -0.000092959 0.000618273 -0.000443025 83 6 0.000063416 -0.000324644 -0.000236170 84 6 -0.000133672 0.001021010 -0.000283888 85 1 0.000070989 0.000110852 -0.000232768 86 6 -0.000115837 -0.000894513 -0.000360591 87 1 0.000313696 0.000079650 0.000260806 88 1 0.000008859 0.000033398 0.000001746 89 6 0.000107869 0.000493174 0.000238760 90 1 0.000051817 0.000132897 0.000164057 91 6 0.000133723 -0.001096736 0.000020435 92 6 0.000237770 -0.000992716 -0.000200603 93 6 0.000073314 0.001393739 -0.000059764 94 1 -0.000097536 -0.000151954 -0.000304444 95 6 0.000101659 -0.000488160 0.000082476 96 6 -0.000375826 -0.000885515 -0.000669582 97 6 0.000546374 -0.000883209 0.001334122 98 6 0.000134637 0.000805599 0.000635053 99 1 0.000001546 0.000111082 -0.000280587 100 1 0.000454174 0.000273325 0.000531709 101 6 0.000166644 0.000769259 -0.000653823 102 6 -0.000164495 0.000420514 -0.000643933 103 1 0.000046021 0.000135888 0.000206145 104 1 -0.000361710 -0.000400581 -0.000930867 105 1 0.000529870 0.001259147 0.000820361 106 1 -0.000036943 0.000098527 -0.000142553 107 1 0.000291780 -0.000023907 0.000163433 108 1 0.000017240 0.000271942 0.000195379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393739 RMS 0.000418313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 DE= -1.17D-03 DEPred=-5.90D-04 R= 1.99D+00 SS= 1.41D+00 RLast= 1.74D+00 DXNew= 4.1462D+00 5.2153D+00 Trust test= 1.99D+00 RLast= 1.74D+00 DXMaxT set to 3.00D+00 Linear search step of 3.477 exceeds DXMaxT= 3.000 but not scaled. Quartic linear search produced a step of 2.00000. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.23609 0.00038 -0.30199 0.00000 -0.30199 11.93409 Y1 -0.51767 -0.00002 -0.09848 0.00000 -0.09848 -0.61614 Z1 -1.93478 -0.00003 0.09170 0.00000 0.09170 -1.84308 X2 14.28865 0.00014 -0.30206 0.00000 -0.30206 13.98659 Y2 -0.54002 -0.00005 -0.09364 0.00000 -0.09364 -0.63365 Z2 -2.01275 -0.00004 0.11686 0.00000 0.11686 -1.89589 X3 10.98225 -0.00085 -0.30656 0.00000 -0.30656 10.67569 Y3 1.80167 -0.00033 -0.10278 0.00000 -0.10278 1.69889 Z3 -1.91721 0.00008 0.06435 0.00000 0.06435 -1.85286 X4 10.93249 -0.00086 -0.29826 0.00000 -0.29826 10.63423 Y4 -2.80928 0.00023 -0.09835 0.00000 -0.09835 -2.90762 Z4 -1.85988 0.00010 0.08820 0.00000 0.08820 -1.77168 X5 8.24148 0.00075 -0.30549 0.00000 -0.30549 7.93599 Y5 1.83283 -0.00030 -0.10280 0.00000 -0.10280 1.73003 Z5 -1.81174 -0.00001 0.03663 0.00000 0.03663 -1.77512 X6 12.28902 0.00031 -0.30115 0.00000 -0.30115 11.98787 Y6 4.11746 0.00069 -0.10622 0.00000 -0.10622 4.01125 Z6 -1.99872 -0.00002 0.06740 0.00000 0.06740 -1.93132 X7 12.18720 0.00031 -0.28768 0.00000 -0.28768 11.89952 Y7 -5.15368 -0.00076 -0.09305 0.00000 -0.09305 -5.24673 Z7 -1.88575 -0.00002 0.12494 0.00000 0.12494 -1.76081 X8 8.19227 0.00070 -0.29707 0.00000 -0.29707 7.89520 Y8 -2.78044 0.00031 -0.10483 0.00000 -0.10483 -2.88526 Z8 -1.75077 -0.00002 0.05211 0.00000 0.05211 -1.69866 X9 6.93515 -0.00033 -0.30423 0.00000 -0.30423 6.63091 Y9 -0.45906 0.00001 -0.10604 0.00000 -0.10604 -0.56509 Z9 -1.72691 0.00008 0.02952 0.00000 0.02952 -1.69739 X10 6.98843 -0.00025 -0.30399 0.00000 -0.30399 6.68444 Y10 4.18157 0.00072 -0.09831 0.00000 -0.09831 4.08326 Z10 -1.80246 0.00003 0.01565 0.00000 0.01565 -1.78681 X11 6.89035 -0.00029 -0.28838 0.00000 -0.28838 6.60197 Y11 -5.10053 -0.00068 -0.11252 0.00000 -0.11252 -5.21305 Z11 -1.67380 0.00010 0.04208 0.00000 0.04208 -1.63172 X12 10.88515 -0.00015 -0.27673 0.00000 -0.27673 10.60842 Y12 -7.41912 0.00053 -0.09624 0.00000 -0.09624 -7.51536 Z12 -1.81503 0.00010 0.12157 0.00000 0.12157 -1.69346 X13 14.23970 0.00022 -0.28738 0.00000 -0.28738 13.95232 Y13 -5.17597 0.00004 -0.08080 0.00000 -0.08080 -5.25677 Z13 -1.96573 -0.00005 0.15780 0.00000 0.15780 -1.80792 X14 11.03598 -0.00014 -0.29605 0.00000 -0.29605 10.73994 Y14 6.41014 -0.00048 -0.10683 0.00000 -0.10683 6.30332 Z14 -1.99408 0.00001 0.03967 0.00000 0.03967 -1.95441 X15 14.34218 0.00006 -0.30136 0.00000 -0.30136 14.04082 Y15 4.09446 -0.00015 -0.11142 0.00000 -0.11142 3.98304 Z15 -2.07092 -0.00004 0.08924 0.00000 0.08924 -1.98168 X16 4.88293 -0.00014 -0.30406 0.00000 -0.30406 4.57887 Y16 -0.43550 0.00002 -0.11095 0.00000 -0.11095 -0.54645 Z16 -1.63702 0.00007 0.01010 0.00000 0.01010 -1.62692 X17 8.15094 0.00001 -0.27695 0.00000 -0.27695 7.87399 Y17 -7.39246 0.00062 -0.10723 0.00000 -0.10723 -7.49969 Z17 -1.70467 -0.00002 0.07400 0.00000 0.07400 -1.63067 X18 4.83852 -0.00034 -0.28772 0.00000 -0.28772 4.55080 Y18 -5.08298 0.00010 -0.12027 0.00000 -0.12027 -5.20325 Z18 -1.58318 0.00010 0.01265 0.00000 0.01265 -1.57053 X19 12.14728 -0.00005 -0.26347 0.00000 -0.26347 11.88381 Y19 -9.80471 -0.00073 -0.09165 0.00000 -0.09165 -9.89636 Z19 -1.84481 -0.00001 0.16791 0.00000 0.16791 -1.67690 X20 8.30137 0.00011 -0.29698 0.00000 -0.29698 8.00439 Y20 6.44141 -0.00067 -0.10095 0.00000 -0.10095 6.34046 Z20 -1.89764 0.00004 0.01302 0.00000 0.01302 -1.88462 X21 12.34922 0.00001 -0.28143 0.00000 -0.28143 12.06779 Y21 8.76829 0.00057 -0.11256 0.00000 -0.11256 8.65573 Z21 -2.08239 -0.00002 0.03809 0.00000 0.03809 -2.04430 X22 4.93526 0.00007 -0.30448 0.00000 -0.30448 4.63078 Y22 4.21151 -0.00005 -0.09652 0.00000 -0.09652 4.11499 Z22 -1.71377 0.00001 0.00437 0.00000 0.00437 -1.70939 X23 6.84467 0.00001 -0.26411 0.00000 -0.26411 6.58056 Y23 -9.75471 -0.00068 -0.11675 0.00000 -0.11675 -9.87146 Z23 -1.63052 0.00009 0.06482 0.00000 0.06482 -1.56569 X24 7.04731 0.00008 -0.28617 0.00000 -0.28617 6.76114 Y24 8.83294 0.00097 -0.09233 0.00000 -0.09233 8.74061 Z24 -1.90613 -0.00007 -0.01686 0.00000 -0.01686 -1.92299 X25 11.07479 0.00089 -0.26849 0.00000 -0.26849 10.80629 Y25 10.99879 -0.00042 -0.10861 0.00000 -0.10861 10.89019 Z25 -2.08693 -0.00008 0.00223 0.00000 0.00223 -2.08470 X26 10.82189 0.00102 -0.25010 0.00000 -0.25010 10.57179 Y26 -12.00527 0.00043 -0.09743 0.00000 -0.09743 -12.10270 Z26 -1.77508 0.00001 0.16173 0.00000 0.16173 -1.61335 X27 14.19786 0.00032 -0.26295 0.00000 -0.26295 13.93491 Y27 -9.82053 0.00005 -0.07677 0.00000 -0.07677 -9.89730 Z27 -1.92545 -0.00006 0.20873 0.00000 0.20873 -1.71673 X28 14.40072 0.00013 -0.28187 0.00000 -0.28187 14.11885 Y28 8.73976 -0.00022 -0.12589 0.00000 -0.12589 8.61387 Z28 -2.14762 -0.00003 0.06398 0.00000 0.06398 -2.08364 X29 8.38247 -0.00104 -0.26920 0.00000 -0.26920 8.11327 Y29 11.03182 -0.00081 -0.10069 0.00000 -0.10069 10.93113 Z29 -2.00161 0.00007 -0.03113 0.00000 -0.03113 -2.03273 X30 8.13145 -0.00117 -0.25265 0.00000 -0.25265 7.87879 Y30 -11.97987 0.00047 -0.11002 0.00000 -0.11002 -12.08988 Z30 -1.66543 0.00005 0.10654 0.00000 0.10654 -1.55889 X31 4.79503 -0.00055 -0.26320 0.00000 -0.26320 4.53183 Y31 -9.73596 0.00010 -0.12455 0.00000 -0.12455 -9.86051 Z31 -1.53957 0.00012 0.02639 0.00000 0.02639 -1.51318 X32 4.99366 0.00022 -0.28780 0.00000 -0.28780 4.70586 Y32 8.84373 -0.00011 -0.08392 0.00000 -0.08392 8.75981 Z32 -1.83738 -0.00002 -0.02588 0.00000 -0.02588 -1.86327 X33 12.09860 -0.00016 -0.26533 0.00000 -0.26533 11.83327 Y33 12.77527 -0.00024 -0.10872 0.00000 -0.10872 12.66655 Z33 -2.15524 -0.00004 -0.00101 0.00000 -0.00101 -2.15625 X34 11.81002 -0.00009 -0.24248 0.00000 -0.24248 11.56754 Y34 -13.80284 0.00001 -0.09379 0.00000 -0.09379 -13.89663 Z34 -1.80109 0.00001 0.19683 0.00000 0.19683 -1.60426 X35 7.41108 -0.00006 -0.24558 0.00000 -0.24558 7.16550 Y35 12.83917 -0.00001 -0.08946 0.00000 -0.08946 12.74971 Z35 -2.01257 0.00000 -0.06089 0.00000 -0.06089 -2.07345 X36 7.11074 -0.00010 -0.24119 0.00000 -0.24119 6.86955 Y36 -13.75798 0.00006 -0.11720 0.00000 -0.11720 -13.87518 Z36 -1.60836 0.00004 0.10194 0.00000 0.10194 -1.50642 X37 1.57740 0.00020 -0.08382 0.00000 -0.08382 1.49359 Y37 13.69769 -0.00021 -0.04750 0.00000 -0.04750 13.65019 Z37 -2.93501 0.00005 0.03960 0.00000 0.03960 -2.89541 X38 3.24976 -0.00016 -0.09697 0.00000 -0.09697 3.15279 Y38 12.60669 0.00009 -0.06359 0.00000 -0.06359 12.54310 Z38 -3.41630 0.00008 0.03534 0.00000 0.03534 -3.38096 X39 1.02790 -0.00098 -0.07475 0.00000 -0.07475 0.95316 Y39 14.17699 0.00039 -0.02852 0.00000 -0.02852 14.14847 Z39 -0.39679 -0.00007 0.03908 0.00000 0.03908 -0.35771 X40 0.04743 -0.00087 -0.08287 0.00000 -0.08287 -0.03544 Y40 14.59292 0.00041 -0.04563 0.00000 -0.04563 14.54729 Z40 -4.88950 0.00054 0.04087 0.00000 0.04087 -4.84864 X41 -1.20933 0.00070 -0.06543 0.00000 -0.06543 -1.27476 Y41 15.63968 -0.00045 -0.01715 0.00000 -0.01715 15.62253 Z41 0.22423 -0.00047 0.03820 0.00000 0.03820 0.26243 X42 2.57414 0.00021 -0.07209 0.00000 -0.07209 2.50204 Y42 13.30110 -0.00013 -0.02749 0.00000 -0.02749 13.27361 Z42 1.58669 0.00074 0.04002 0.00000 0.04002 1.62671 X43 0.61079 -0.00003 -0.08230 0.00000 -0.08230 0.52850 Y43 14.13553 -0.00014 -0.05629 0.00000 -0.05629 14.07924 Z43 -7.44933 -0.00084 0.04219 0.00000 0.04219 -7.40714 X44 -2.19180 0.00079 -0.07830 0.00000 -0.07830 -2.27010 Y44 16.04980 -0.00049 -0.04126 0.00000 -0.04126 16.00854 Z44 -4.26840 0.00014 0.03869 0.00000 0.03869 -4.22970 X45 -2.74576 -0.00034 -0.07006 0.00000 -0.07006 -2.81582 Y45 16.52225 0.00020 -0.02389 0.00000 -0.02389 16.49836 Z45 -1.73175 0.00008 0.03796 0.00000 0.03796 -1.69379 X46 -1.75031 -0.00013 -0.05815 0.00000 -0.05815 -1.80846 Y46 16.12373 0.00009 -0.00740 0.00000 -0.00740 16.11633 Z46 2.78486 0.00075 0.04017 0.00000 0.04017 2.82502 X47 -3.72524 -0.00041 -0.08699 0.00000 -0.08699 -3.81223 Y47 16.94207 0.00023 -0.05752 0.00000 -0.05752 16.88455 Z47 -6.25136 -0.00061 0.03586 0.00000 0.03586 -6.21550 X48 -0.90953 -0.00016 -0.08722 0.00000 -0.08722 -0.99675 Y48 15.03138 0.00008 -0.06875 0.00000 -0.06875 14.96263 Z48 -9.37843 0.00067 0.04193 0.00000 0.04193 -9.33650 X49 2.29291 -0.00020 -0.07893 0.00000 -0.07893 2.21398 Y49 13.05015 0.00009 -0.05464 0.00000 -0.05464 12.99551 Z49 -7.91462 0.00015 0.04821 0.00000 0.04821 -7.86641 X50 2.02277 -0.00052 -0.05800 0.00000 -0.05800 1.96477 Y50 13.80347 0.00015 -0.00707 0.00000 -0.00707 13.79640 Z50 4.09336 -0.00061 0.03709 0.00000 0.03709 4.13044 X51 4.25703 -0.00002 -0.08562 0.00000 -0.08562 4.17141 Y51 12.21321 -0.00003 -0.04599 0.00000 -0.04599 12.16722 Z51 1.13930 -0.00018 0.04415 0.00000 0.04415 1.18345 X52 -4.42071 0.00012 -0.06802 0.00000 -0.06802 -4.48873 Y52 17.61751 -0.00012 -0.01947 0.00000 -0.01947 17.59804 Z52 -1.26494 -0.00005 0.03645 0.00000 0.03645 -1.22848 X53 -3.15137 0.00037 -0.09284 0.00000 -0.09284 -3.24421 Y53 16.47625 -0.00022 -0.07527 0.00000 -0.07527 16.40098 Z53 -8.75981 0.00053 0.03877 0.00000 0.03877 -8.72104 X54 -5.40531 0.00015 -0.08878 0.00000 -0.08878 -5.49409 Y54 18.03227 -0.00012 -0.05887 0.00000 -0.05887 17.97340 Z54 -5.79057 0.00005 0.03444 0.00000 0.03444 -5.75613 X55 -0.34691 -0.00029 -0.08873 0.00000 -0.08873 -0.43564 Y55 14.58056 0.00010 -0.08028 0.00000 -0.08028 14.50027 Z55 -11.98013 -0.00082 0.04181 0.00000 0.04181 -11.93832 X56 -0.21217 0.00005 -0.05521 0.00000 -0.05521 -0.26737 Y56 15.25569 -0.00007 -0.00429 0.00000 -0.00429 15.25140 Z56 4.71371 -0.00066 0.03836 0.00000 0.03836 4.75207 X57 3.59999 0.00003 -0.04428 0.00000 -0.04428 3.55571 Y57 12.93725 -0.00008 0.00276 0.00000 0.00276 12.94001 Z57 6.10594 0.00092 0.03225 0.00000 0.03225 6.13819 X58 -3.42589 0.00009 -0.05724 0.00000 -0.05724 -3.48313 Y58 17.21810 -0.00010 -0.00526 0.00000 -0.00526 17.21284 Z58 3.25211 -0.00013 0.04003 0.00000 0.04003 3.29214 X59 -4.69718 -0.00013 -0.10665 0.00000 -0.10665 -4.80383 Y59 17.37661 0.00006 -0.10006 0.00000 -0.10006 17.27655 Z59 -10.78189 -0.00075 0.03503 0.00000 0.03503 -10.74687 X60 -0.74285 0.00013 -0.05048 0.00000 -0.05048 -0.79333 Y60 15.74281 -0.00003 -0.00561 0.00000 -0.00561 15.73720 Z60 7.31564 0.00073 0.04203 0.00000 0.04203 7.35766 X61 3.01862 0.00038 -0.03685 0.00000 -0.03685 2.98177 Y61 13.45391 -0.00035 0.00623 0.00000 0.00623 13.46013 Z61 8.55566 -0.00068 0.03220 0.00000 0.03220 8.58786 X62 -1.87665 0.00064 -0.09881 0.00000 -0.09881 -1.97546 Y62 15.47855 -0.00042 -0.10132 0.00000 -0.10132 15.37723 Z62 -13.84018 0.00036 0.04093 0.00000 0.04093 -13.79925 X63 1.33699 -0.00014 -0.08162 0.00000 -0.08162 1.25537 Y63 13.49978 0.00007 -0.07249 0.00000 -0.07249 13.42729 Z63 -12.44101 0.00015 0.04771 0.00000 0.04771 -12.39329 X64 5.27948 -0.00022 -0.04314 0.00000 -0.04314 5.23634 Y64 11.85567 0.00007 0.00783 0.00000 0.00783 11.86350 Z64 5.63103 -0.00003 0.02253 0.00000 0.02253 5.65356 X65 0.81255 -0.00066 -0.04429 0.00000 -0.04429 0.76825 Y65 14.87467 0.00041 -0.00213 0.00000 -0.00213 14.87254 Z65 9.16888 -0.00028 0.03685 0.00000 0.03685 9.20573 X66 -4.08580 -0.00043 -0.11049 0.00000 -0.11049 -4.19628 Y66 16.89633 0.00033 -0.11308 0.00000 -0.11308 16.78325 Z66 -13.23174 0.00061 0.03795 0.00000 0.03795 -13.19379 X67 -6.37861 0.00013 -0.11289 0.00000 -0.11289 -6.49150 Y67 18.45943 -0.00009 -0.10887 0.00000 -0.10887 18.35056 Z67 -10.31693 0.00008 0.03479 0.00000 0.03479 -10.28213 X68 -2.42175 0.00006 -0.05416 0.00000 -0.05416 -2.47591 Y68 16.82818 -0.00004 -0.01201 0.00000 -0.01201 16.81616 Z68 7.78342 -0.00013 0.04490 0.00000 0.04490 7.82833 X69 4.23567 -0.00018 -0.03003 0.00000 -0.03003 4.20564 Y69 12.78484 0.00011 0.01557 0.00000 0.01557 12.80041 Z69 10.06527 0.00000 0.03099 0.00000 0.03099 10.09626 X70 -1.42344 -0.00011 -0.10289 0.00000 -0.10289 -1.52633 Y70 15.12005 0.00007 -0.10865 0.00000 -0.10865 15.01141 Z70 -15.80841 0.00011 0.04090 0.00000 0.04090 -15.76751 X71 0.38333 0.00008 -0.04090 0.00000 -0.04090 0.34242 Y71 15.26148 -0.00003 -0.00791 0.00000 -0.00791 15.25357 Z71 11.13721 -0.00012 0.03952 0.00000 0.03952 11.17672 X72 -5.28032 0.00016 -0.11934 0.00000 -0.11934 -5.39966 Y72 17.59423 -0.00010 -0.13415 0.00000 -0.13415 17.46008 Z72 -14.74646 0.00006 0.03421 0.00000 0.03421 -14.71226 X73 -0.66821 0.00012 0.48077 0.00000 0.48077 -0.18744 Y73 -5.12466 -0.00051 0.13165 0.00000 0.13165 -4.99301 Z73 1.63659 0.00028 -0.14401 0.00000 -0.14401 1.49258 X74 0.01284 0.00018 0.55682 0.00000 0.55682 0.56966 Y74 -5.05335 0.00005 0.11792 0.00000 0.11792 -4.93543 Z74 3.57334 -0.00004 -0.17308 0.00000 -0.17308 3.40026 X75 -1.10975 -0.00031 0.50043 0.00000 0.50043 -0.60931 Y75 -2.86323 -0.00023 0.13894 0.00000 0.13894 -2.72429 Z75 0.34924 -0.00096 -0.13778 0.00000 -0.13778 0.21146 X76 -1.08231 -0.00028 0.36047 0.00000 0.36047 -0.72184 Y76 -7.47739 0.00064 0.13893 0.00000 0.13893 -7.33846 Z76 0.51239 -0.00091 -0.11474 0.00000 -0.11474 0.39765 X77 -2.03272 0.00028 0.39906 0.00000 0.39906 -1.63366 Y77 -2.95957 -0.00059 0.15824 0.00000 0.15824 -2.80133 Z77 -2.23217 0.00064 -0.09636 0.00000 -0.09636 -2.32853 X78 -0.69284 0.00007 0.59899 0.00000 0.59899 -0.09385 Y78 -0.48536 0.00038 0.13098 0.00000 0.13098 -0.35437 Z78 1.46940 0.00018 -0.16227 0.00000 -0.16227 1.30713 X79 -0.63850 0.00015 0.34633 0.00000 0.34633 -0.29218 Y79 -9.76455 -0.00113 0.13030 0.00000 0.13030 -9.63426 Z79 1.79908 0.00026 -0.12277 0.00000 -0.12277 1.67631 X80 -2.00474 0.00031 0.24039 0.00000 0.24039 -1.76435 Y80 -7.57484 0.00018 0.15624 0.00000 0.15624 -7.41860 Z80 -2.06993 0.00082 -0.06884 0.00000 -0.06884 -2.13877 X81 -2.45089 0.00000 0.26958 0.00000 0.26958 -2.18131 Y81 -5.31289 0.00037 0.16470 0.00000 0.16470 -5.14820 Z81 -3.35406 -0.00035 -0.06388 0.00000 -0.06388 -3.41794 X82 -2.47194 -0.00009 0.43255 0.00000 0.43255 -2.03940 Y82 -0.67086 0.00062 0.16867 0.00000 0.16867 -0.50219 Z82 -3.51744 -0.00044 -0.09210 0.00000 -0.09210 -3.60954 X83 -2.41679 0.00006 0.10501 0.00000 0.10501 -2.31178 Y83 -9.95407 -0.00032 0.16126 0.00000 0.16126 -9.79282 Z83 -3.19165 -0.00024 -0.03531 0.00000 -0.03531 -3.22695 X84 -1.05025 -0.00013 0.22206 0.00000 0.22206 -0.82819 Y84 -12.08936 0.00102 0.13808 0.00000 0.13808 -11.95128 Z84 0.67148 -0.00028 -0.09177 0.00000 -0.09177 0.57970 X85 0.04266 0.00007 0.43496 0.00000 0.43496 0.47761 Y85 -9.69522 0.00011 0.11931 0.00000 0.11931 -9.57591 Z85 3.73669 -0.00023 -0.15459 0.00000 -0.15459 3.58210 X86 -1.12980 -0.00012 0.61195 0.00000 0.61195 -0.51785 Y86 1.74816 -0.00089 0.13654 0.00000 0.13654 1.88470 Z86 0.17979 -0.00036 -0.15428 0.00000 -0.15428 0.02550 X87 -0.01458 0.00031 0.65643 0.00000 0.65643 0.64186 Y87 -0.41227 0.00008 0.11347 0.00000 0.11347 -0.29881 Z87 3.40634 0.00026 -0.18683 0.00000 -0.18683 3.21951 X88 -3.14144 0.00001 0.18999 0.00000 0.18999 -2.95145 Y88 -5.38536 0.00003 0.17819 0.00000 0.17819 -5.20717 Z88 -5.28757 0.00000 -0.03338 0.00000 -0.03338 -5.32095 X89 -1.96758 0.00011 0.09052 0.00000 0.09052 -1.87707 Y89 -12.18694 0.00049 0.15460 0.00000 0.15460 -12.03234 Z89 -1.90673 0.00024 -0.04492 0.00000 -0.04492 -1.95164 X90 -3.10548 0.00005 0.01359 0.00000 0.01359 -3.09189 Y90 -10.02991 0.00013 0.17624 0.00000 0.17624 -9.85368 Z90 -5.12638 0.00016 -0.00230 0.00000 -0.00230 -5.12868 X91 -0.60630 0.00013 0.21446 0.00000 0.21446 -0.39184 Y91 -14.41633 -0.00110 0.12914 0.00000 0.12914 -14.28719 Z91 1.96673 0.00002 -0.10179 0.00000 -0.10179 1.86494 X92 -2.04871 0.00024 0.53525 0.00000 0.53525 -1.51346 Y92 1.65370 -0.00099 0.15929 0.00000 0.15929 1.81299 Z92 -2.39591 -0.00020 -0.11998 0.00000 -0.11998 -2.51589 X93 -0.70903 0.00007 0.67552 0.00000 0.67552 -0.03351 Y93 4.16576 0.00139 0.12559 0.00000 0.12559 4.29135 Z93 1.30180 -0.00006 -0.17223 0.00000 -0.17223 1.12957 X94 -3.16139 -0.00010 0.37092 0.00000 0.37092 -2.79047 Y94 -0.73937 -0.00015 0.18184 0.00000 0.18184 -0.55753 Z94 -5.45078 -0.00030 -0.06562 0.00000 -0.06562 -5.51640 X95 -2.37690 0.00010 -0.04138 0.00000 -0.04138 -2.41829 Y95 -14.60709 -0.00049 0.15899 0.00000 0.15899 -14.44810 Z95 -3.03409 0.00008 -0.01257 0.00000 -0.01257 -3.04666 X96 -2.48066 -0.00038 0.56104 0.00000 0.56104 -1.91963 Y96 3.98312 -0.00089 0.16950 0.00000 0.16950 4.15263 Z96 -3.69224 -0.00067 -0.11409 0.00000 -0.11409 -3.80634 X97 -1.14842 0.00055 0.67228 0.00000 0.67228 -0.47614 Y97 6.33337 -0.00088 0.13130 0.00000 0.13130 6.46466 Z97 -0.01188 0.00133 -0.16217 0.00000 -0.16217 -0.17404 X98 -1.02380 0.00013 0.08996 0.00000 0.08996 -0.93384 Y98 -16.67551 0.00081 0.13733 0.00000 0.13733 -16.53818 Z98 0.81309 0.00064 -0.06962 0.00000 -0.06962 0.74347 X99 0.07405 0.00000 0.31106 0.00000 0.31106 0.38511 Y99 -14.34116 0.00011 0.11939 0.00000 0.11939 -14.22177 Z99 3.90284 -0.00028 -0.13542 0.00000 -0.13542 3.76743 X100 -0.03800 0.00045 0.71362 0.00000 0.71362 0.67561 Y100 4.23366 0.00027 0.10593 0.00000 0.10593 4.33959 Z100 3.23878 0.00053 -0.19141 0.00000 -0.19141 3.04737 X101 -2.04854 0.00017 0.61809 0.00000 0.61809 -1.43045 Y101 6.23991 0.00077 0.15445 0.00000 0.15445 6.39437 Z101 -2.54799 -0.00065 -0.13564 0.00000 -0.13564 -2.68363 X102 -1.92158 -0.00016 -0.04210 0.00000 -0.04210 -1.96368 Y102 -16.77222 0.00042 0.15268 0.00000 0.15268 -16.61954 Z102 -1.72594 -0.00064 -0.02559 0.00000 -0.02559 -1.75153 X103 -3.06121 0.00005 -0.13836 0.00000 -0.13836 -3.19956 Y103 -14.67881 0.00014 0.17398 0.00000 0.17398 -14.50482 Z103 -4.96879 0.00021 0.02142 0.00000 0.02142 -4.94737 X104 -3.16569 -0.00036 0.52503 0.00000 0.52503 -2.64065 Y104 3.91170 -0.00040 0.18565 0.00000 0.18565 4.09736 Z104 -5.62334 -0.00093 -0.09248 0.00000 -0.09248 -5.71582 X105 -0.82592 0.00053 0.69619 0.00000 0.69619 -0.12973 Y105 8.15610 0.00126 0.12125 0.00000 0.12125 8.27736 Z105 0.86336 0.00082 -0.17624 0.00000 -0.17624 0.68712 X106 -0.67754 -0.00004 0.08984 0.00000 0.08984 -0.58771 Y106 -18.42686 0.00010 0.13024 0.00000 0.13024 -18.29662 Z106 1.82355 -0.00014 -0.08115 0.00000 -0.08115 1.74240 X107 -2.38287 0.00029 0.62192 0.00000 0.62192 -1.76096 Y107 7.99497 -0.00002 0.16176 0.00000 0.16176 8.15673 Z107 -3.55641 0.00016 -0.12546 0.00000 -0.12546 -3.68188 X108 -2.23979 0.00002 -0.13950 0.00000 -0.13950 -2.37929 Y108 -18.59628 0.00027 0.15600 0.00000 0.15600 -18.44028 Z108 -2.60991 0.00020 0.00195 0.00000 0.00195 -2.60796 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.713618 0.001800 NO RMS Displacement 0.193161 0.001200 NO Predicted change in Energy=-1.233490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.620179 4.325372 -1.828826 2 1 0 2.770531 5.325895 -2.224936 3 6 0 1.320996 3.886447 -1.576394 4 6 0 3.730889 3.516628 -1.589608 5 6 0 1.116525 2.552824 -1.043951 6 6 0 0.199949 4.701664 -1.821062 7 6 0 5.043186 3.957235 -1.843058 8 6 0 3.530870 2.181810 -1.059755 9 6 0 2.229024 1.742338 -0.800696 10 6 0 -0.202236 2.119955 -0.793198 11 6 0 4.660862 1.372681 -0.824429 12 6 0 6.142397 3.153897 -1.607133 13 1 0 5.189877 4.959502 -2.236291 14 6 0 -1.087013 4.263736 -1.577443 15 1 0 0.356027 5.701999 -2.216177 16 1 0 2.078803 0.745241 -0.395869 17 6 0 5.945798 1.819019 -1.083282 18 1 0 4.514960 0.373678 -0.424496 19 6 0 7.477536 3.597180 -1.860127 20 6 0 -1.294646 2.931234 -1.049624 21 6 0 -2.228365 5.087825 -1.830092 22 1 0 -0.359142 1.124319 -0.384453 23 6 0 7.098706 1.005971 -0.849483 24 6 0 -2.638415 2.501455 -0.813015 25 6 0 -3.486817 4.635617 -1.593398 26 6 0 8.542556 2.787782 -1.621494 27 1 0 7.619634 4.600614 -2.249305 28 1 0 -2.064850 6.088091 -2.219562 29 6 0 -3.694169 3.321224 -1.082055 30 6 0 8.350015 1.471624 -1.109284 31 1 0 6.952031 0.006731 -0.454283 32 1 0 -2.789578 1.500914 -0.412943 33 1 0 -4.347131 5.269220 -1.790379 34 1 0 9.550795 3.138331 -1.820063 35 1 0 -4.713194 2.990685 -0.907530 36 1 0 9.215488 0.842684 -0.925111 37 6 0 -5.612353 0.122499 -0.283066 38 1 0 -4.936473 0.766960 -0.838048 39 6 0 -5.811220 0.342871 1.083156 40 6 0 -6.264927 -0.904254 -0.967401 41 6 0 -6.713473 -0.529080 1.812364 42 6 0 -5.167672 1.386661 1.779727 43 6 0 -6.081046 -1.114323 -2.347804 44 6 0 -7.160999 -1.780751 -0.237751 45 6 0 -7.355877 -1.563968 1.128423 46 6 0 -6.908551 -0.301360 3.189695 47 6 0 -7.804727 -2.821365 -0.936206 48 6 0 -6.725246 -2.136087 -3.021131 49 1 0 -5.414524 -0.450438 -2.894137 50 6 0 -5.380471 1.604538 3.128810 51 1 0 -4.489793 2.043636 1.243962 52 1 0 -8.029630 -2.219334 1.675706 53 6 0 -7.610369 -3.021312 -2.291208 54 1 0 -8.473672 -3.483039 -0.390409 55 6 0 -6.546244 -2.354734 -4.422495 56 6 0 -6.272991 0.729259 3.859264 57 6 0 -4.742736 2.674614 3.829655 58 1 0 -7.580695 -0.957520 3.738154 59 6 0 -8.256660 -4.077636 -3.006429 60 6 0 -6.461654 0.967742 5.256485 61 6 0 -4.958816 2.864683 5.158414 62 6 0 -7.185413 -3.372128 -5.059246 63 1 0 -5.884785 -1.686523 -4.967542 64 1 0 -4.081320 3.332206 3.271676 65 6 0 -5.827905 1.994559 5.883080 66 6 0 -8.052157 -4.248543 -4.339520 67 1 0 -8.918037 -4.742394 -2.457115 68 1 0 -7.125037 0.306922 5.807900 69 1 0 -4.469155 3.681432 5.679582 70 1 0 -7.039880 -3.526652 -6.124019 71 1 0 -5.979657 2.162247 6.945220 72 1 0 -8.549729 -5.055618 -4.869158 73 6 0 4.194359 -1.404240 1.955188 74 1 0 4.291884 -0.690451 2.768531 75 6 0 2.927945 -1.658767 1.423981 76 6 0 5.340997 -2.045697 1.475699 77 6 0 2.797151 -2.617211 0.343986 78 6 0 1.767212 -1.024579 1.907579 79 6 0 6.622023 -1.789902 2.003920 80 6 0 5.210699 -3.012701 0.400705 81 6 0 3.943826 -3.264335 -0.130396 82 6 0 1.515956 -2.861368 -0.189672 83 6 0 6.371743 -3.661660 -0.073470 84 6 0 7.753616 -2.430202 1.524259 85 1 0 6.719958 -1.070131 2.814049 86 6 0 0.516138 -1.282583 1.376107 87 1 0 1.864481 -0.320658 2.727082 88 1 0 3.846304 -3.983837 -0.939087 89 6 0 7.623555 -3.399525 0.452927 90 1 0 6.274561 -4.385997 -0.879746 91 6 0 9.056346 -2.173122 2.054017 92 6 0 0.384509 -2.226695 0.290310 93 6 0 -0.665653 -0.659349 1.869971 94 1 0 1.417712 -3.571865 -1.003660 95 6 0 8.806492 -4.049909 -0.026316 96 6 0 -0.918271 -2.469530 -0.247428 97 6 0 -1.884489 -0.935600 1.330048 98 6 0 10.152007 -2.815543 1.563943 99 1 0 9.150955 -1.449848 2.861305 100 1 0 -0.566193 0.031851 2.696863 101 6 0 -2.012728 -1.853646 0.252651 102 6 0 10.024855 -3.769105 0.507259 103 1 0 8.707105 -4.774315 -0.831825 104 1 0 -1.014555 -3.165684 -1.068132 105 1 0 -2.774740 -0.470029 1.720053 106 1 0 11.135147 -2.607781 1.975191 107 1 0 -2.996806 -2.053281 -0.161017 108 1 0 10.914671 -4.268571 0.131961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0489701 0.0164361 0.0154115 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8317.5357332603 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 FoFJK: IHMeth= 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 SCF Done: E(RHSEH1PBE) = -2535.20980360 A.U. after 15 cycles Convg = 0.9817D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000339274 0.000063100 -0.000063006 2 1 0.000488892 -0.000108479 -0.000053115 3 6 -0.000069506 -0.000035370 0.000234129 4 6 -0.000188983 -0.000318322 0.000259731 5 6 0.000137743 0.000040528 -0.000174688 6 6 0.000236659 0.000056702 -0.000101960 7 6 0.000569038 0.000033279 -0.000099226 8 6 -0.000048468 0.000112634 -0.000145067 9 6 0.000288512 -0.000097917 0.000193871 10 6 -0.000022258 0.000051942 0.000130988 11 6 0.000233893 -0.000250107 0.000191248 12 6 -0.000002276 -0.000648240 0.000251623 13 1 0.000561761 -0.000078640 -0.000054018 14 6 0.000181751 0.000705677 0.000067860 15 1 0.000356705 -0.000156184 -0.000054812 16 1 -0.000142044 0.000115659 -0.000197450 17 6 -0.000233721 0.000054947 -0.000117091 18 1 -0.000752743 0.000015105 -0.000065551 19 6 0.000219230 0.000519211 -0.000115891 20 6 0.000045284 -0.000032361 0.000068942 21 6 -0.000005006 -0.000619479 -0.000081087 22 1 0.000549196 0.000206060 -0.000400946 23 6 0.000376421 0.000056822 0.000160259 24 6 0.000633423 0.000943285 -0.000102261 25 6 0.000367807 0.000133894 -0.000323569 26 6 0.000313288 -0.000111499 -0.000085132 27 1 0.000649076 -0.000070776 -0.000092343 28 1 0.000476346 -0.000283717 -0.000039220 29 6 -0.001189922 -0.001009289 0.000522662 30 6 -0.000897353 0.000250105 0.000126526 31 1 -0.001258655 -0.000100728 0.000057405 32 1 0.000971346 -0.000028702 -0.000372277 33 1 -0.000251880 -0.000877824 -0.000038423 34 1 -0.000007642 0.000181639 0.000029399 35 1 -0.000843895 -0.000132536 0.000109594 36 1 -0.000367008 0.000332546 0.000019217 37 6 -0.000250765 0.000150298 0.000680179 38 1 0.000056198 0.000265460 0.000286379 39 6 -0.000244756 -0.000559210 -0.000032864 40 6 -0.000693888 -0.000028410 0.000110084 41 6 0.000385963 -0.000070648 0.000088823 42 6 -0.000505923 0.000391698 0.000030431 43 6 -0.000201464 -0.000186944 -0.000479933 44 6 0.000158232 0.000109336 0.000002939 45 6 -0.000183445 0.000103322 0.000007870 46 6 -0.000242078 0.000158610 0.000035413 47 6 -0.000159886 0.000201770 0.000137706 48 6 -0.000367257 -0.000007957 -0.000179484 49 1 -0.000410816 0.000202454 0.000076059 50 6 -0.000588759 -0.000085404 -0.000085502 51 1 0.000713399 -0.000044332 -0.000582109 52 1 0.000232473 -0.000233850 -0.000081772 53 6 0.000148525 -0.000040801 -0.000290834 54 1 0.000268736 -0.000213470 -0.000075436 55 6 -0.000409119 0.000156169 -0.000242825 56 6 0.000287222 -0.000026188 0.000315678 57 6 -0.000384414 -0.000067178 0.000431661 58 1 0.000207683 -0.000200580 -0.000130657 59 6 0.000203043 0.000061879 0.000287100 60 6 -0.000109551 0.000152194 -0.000296896 61 6 -0.000330670 -0.000024510 -0.000242953 62 6 -0.000077092 -0.000055290 0.000222367 63 1 -0.000323566 0.000176096 0.000019110 64 1 -0.000346615 0.000153166 0.000239609 65 6 0.000288990 -0.000056515 0.000187683 66 6 0.000269685 -0.000027914 -0.000130528 67 1 0.000241137 -0.000167849 -0.000058523 68 1 0.000202486 -0.000062671 -0.000064843 69 1 -0.000197546 0.000108234 -0.000055079 70 1 -0.000076122 0.000052788 0.000276386 71 1 0.000088279 0.000029333 -0.000415013 72 1 0.000316175 -0.000155177 0.000347788 73 6 -0.000322921 -0.001875087 -0.000167595 74 1 0.000476229 0.000013560 0.000131545 75 6 -0.001032417 0.000050553 -0.000177100 76 6 -0.000609605 0.001164786 -0.000022546 77 6 -0.000014712 -0.001312688 -0.000926480 78 6 -0.000262432 -0.000935260 -0.000023592 79 6 -0.000201313 -0.001784673 0.000044688 80 6 0.000393318 -0.000740176 -0.000146656 81 6 0.000302544 0.001349991 -0.000003093 82 6 -0.000072714 -0.000703471 -0.000707589 83 6 0.000278245 0.001576434 -0.000077944 84 6 -0.000557753 0.001298652 -0.000058513 85 1 0.000055790 -0.000121584 -0.000789217 86 6 -0.001136182 -0.001131030 -0.000115096 87 1 0.001000961 0.000503976 0.001386480 88 1 -0.000111533 0.000170827 -0.000167075 89 6 0.000528515 -0.000782595 0.000264926 90 1 0.000229396 0.000234560 0.000673539 91 6 0.000017325 -0.001521894 -0.000120537 92 6 0.000219220 -0.001141415 -0.001613886 93 6 -0.000253059 0.002625482 0.000044869 94 1 -0.000675694 -0.000242847 -0.001503174 95 6 0.000185447 0.001382242 0.000065073 96 6 -0.001440996 -0.006822461 -0.002419792 97 6 0.000257121 -0.002348183 0.002865752 98 6 -0.000124510 0.001446077 -0.000238973 99 1 -0.000292713 -0.000163028 -0.001199302 100 1 0.001450763 0.001233741 0.002386393 101 6 0.000810694 0.004902271 0.000306559 102 6 0.000492251 -0.000273276 0.000837415 103 1 0.000365660 0.000195820 0.001047144 104 1 -0.001753057 -0.001164603 -0.003848958 105 1 0.001581588 0.004635317 0.003465219 106 1 -0.000129032 0.000288698 -0.000136173 107 1 0.000423021 -0.000281322 0.000309319 108 1 0.000243778 0.001201734 0.000650036 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822461 RMS 0.000854393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 Eigenvalues --- -0.00004 -0.00001 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00006 0.00042 0.00048 0.00049 0.00082 Eigenvalues --- 0.00100 0.00100 0.00138 0.00298 0.00298 Eigenvalues --- 0.00299 0.00324 0.00326 0.00333 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01435 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02469 0.02509 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02826 0.02886 0.02905 0.03756 0.03762 Eigenvalues --- 0.03764 0.03773 0.03776 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04592 0.04597 0.04598 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05874 0.05920 0.05940 0.06041 Eigenvalues --- 0.06043 0.06044 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06947 0.06958 Eigenvalues --- 0.06963 0.07100 0.07104 0.07117 0.07554 Eigenvalues --- 0.07582 0.07633 0.07661 0.07669 0.07670 Eigenvalues --- 0.08553 0.08555 0.08556 0.09450 0.09459 Eigenvalues --- 0.09476 0.09792 0.09871 0.10077 0.10172 Eigenvalues --- 0.10278 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11237 0.11291 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12159 0.12178 Eigenvalues --- 0.12266 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14321 0.14329 0.14685 0.14744 0.14944 Eigenvalues --- 0.14945 0.14947 0.14973 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22189 Eigenvalues --- 0.22287 0.22328 0.22968 0.22970 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28431 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33107 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33962 0.34024 0.34330 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35944 0.36003 0.37358 0.37694 Eigenvalues --- 0.37695 0.37697 0.37730 0.39071 0.40042 Eigenvalues --- 0.40691 0.40828 0.43045 0.43047 0.43048 Eigenvalues --- 0.45321 0.45368 0.45548 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54781 0.54883 0.54916 Eigenvalues --- 0.58210 0.58297 0.58576 0.63049 0.63052 Eigenvalues --- 0.63068 0.67308 0.67327 0.67390 0.71255 Eigenvalues --- 0.71302 0.71401 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05837 1.05882 Eigenvalues --- 1.06029 1.12897 1.12916 1.12926 1.18459 Eigenvalues --- 1.18476 1.18509 1.21486 1.21591 1.21618 Eigenvalues --- 1.21628 1.21638 1.21649 1.27467 1.27593 Eigenvalues --- 1.28025 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47310 1.47337 1.49830 Eigenvalues --- 1.49845 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62571 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72675 1.72686 Eigenvalues --- 1.78182 1.78195 1.78210 RFO step: Lambda=-1.30973272D-03 EMin=-4.43976400D-05 Quartic linear search produced a step of -0.23754. TrRot= -0.000622 -0.000554 0.000171 0.000043 -0.000001 0.000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 11.93409 0.00034 0.07174 0.03902 0.11019 12.04428 Y1 -0.61614 0.00006 0.02339 -0.03151 -0.00763 -0.62378 Z1 -1.84308 -0.00006 -0.02178 0.01543 -0.00618 -1.84925 X2 13.98659 0.00049 0.07175 0.03989 0.11107 14.09766 Y2 -0.63365 -0.00011 0.02224 -0.04055 -0.01765 -0.65130 Z2 -1.89589 -0.00005 -0.02776 0.03130 0.00373 -1.89216 X3 10.67569 -0.00007 0.07282 0.04739 0.11944 10.79513 Y3 1.69889 -0.00004 0.02442 -0.02553 -0.00074 1.69816 Z3 -1.85286 0.00023 -0.01529 0.00106 -0.01405 -1.86691 X4 10.63423 -0.00019 0.07085 0.02812 0.09860 10.73283 Y4 -2.90762 -0.00032 0.02336 -0.02701 -0.00328 -2.91090 Z4 -1.77168 0.00026 -0.02095 0.00958 -0.01119 -1.78287 X5 7.93599 0.00014 0.07257 0.04664 0.11844 8.05442 Y5 1.73003 0.00004 0.02442 -0.01783 0.00673 1.73676 Z5 -1.77512 -0.00017 -0.00870 -0.02651 -0.03503 -1.81015 X6 11.98787 0.00024 0.07154 0.05120 0.12177 12.10964 Y6 4.01125 0.00006 0.02523 -0.02703 -0.00131 4.00994 Z6 -1.93132 -0.00010 -0.01601 0.00917 -0.00666 -1.93798 X7 11.89952 0.00057 0.06834 0.01540 0.08357 11.98309 Y7 -5.24673 0.00003 0.02210 -0.03414 -0.01155 -5.25828 Z7 -1.76081 -0.00010 -0.02968 0.02049 -0.00901 -1.76982 X8 7.89520 -0.00005 0.07057 0.02653 0.09672 7.99192 Y8 -2.88526 0.00011 0.02490 -0.01407 0.01097 -2.87430 Z8 -1.69866 -0.00015 -0.01238 -0.01259 -0.02479 -1.72346 X9 6.63091 0.00029 0.07227 0.03751 0.10920 6.74012 Y9 -0.56509 -0.00010 0.02519 -0.01032 0.01490 -0.55019 Z9 -1.69739 0.00019 -0.00701 -0.03331 -0.04015 -1.73754 X10 6.68444 -0.00002 0.07221 0.05117 0.12241 6.80685 Y10 4.08326 0.00005 0.02335 -0.01840 0.00498 4.08825 Z10 -1.78681 0.00013 -0.00372 -0.04481 -0.04835 -1.83516 X11 6.60197 0.00023 0.06850 0.01114 0.07947 6.68144 Y11 -5.21305 -0.00025 0.02673 -0.00371 0.02304 -5.19001 Z11 -1.63172 0.00019 -0.01000 -0.01328 -0.02310 -1.65481 X12 10.60842 0.00000 0.06574 -0.00075 0.06501 10.67343 Y12 -7.51536 -0.00065 0.02286 -0.02658 -0.00336 -7.51872 Z12 -1.69346 0.00025 -0.02888 0.01679 -0.01191 -1.70537 X13 13.95232 0.00056 0.06827 0.01662 0.08472 14.03704 Y13 -5.25677 -0.00008 0.01919 -0.04747 -0.02763 -5.28440 Z13 -1.80792 -0.00005 -0.03749 0.03136 -0.00594 -1.81386 X14 10.73994 0.00018 0.07032 0.05258 0.12174 10.86167 Y14 6.30332 0.00071 0.02538 -0.02440 0.00136 6.30468 Z14 -1.95441 0.00007 -0.00942 -0.00122 -0.01046 -1.96487 X15 14.04082 0.00036 0.07159 0.05181 0.12243 14.16325 Y15 3.98304 -0.00016 0.02647 -0.03010 -0.00297 3.98007 Z15 -1.98168 -0.00005 -0.02120 0.02574 0.00473 -1.97695 X16 4.57887 -0.00014 0.07223 0.03712 0.10877 4.68764 Y16 -0.54645 0.00012 0.02636 -0.00006 0.02615 -0.52031 Z16 -1.62692 -0.00020 -0.00240 -0.05673 -0.05895 -1.68587 X17 7.87399 -0.00023 0.06579 -0.00260 0.06321 7.93721 Y17 -7.49969 0.00005 0.02547 -0.01007 0.01553 -7.48416 Z17 -1.63067 -0.00012 -0.01758 0.00293 -0.01448 -1.64515 X18 4.55080 -0.00075 0.06835 0.00956 0.07773 4.62853 Y18 -5.20325 0.00002 0.02857 0.00850 0.03692 -5.16633 Z18 -1.57053 -0.00007 -0.00301 -0.02891 -0.03174 -1.60227 X19 11.88381 0.00022 0.06259 -0.01608 0.04674 11.93055 Y19 -9.89636 0.00052 0.02177 -0.03321 -0.01096 -9.90732 Z19 -1.67690 -0.00012 -0.03989 0.02269 -0.01701 -1.69392 X20 8.00439 0.00005 0.07055 0.05309 0.12247 8.12686 Y20 6.34046 -0.00003 0.02398 -0.02214 0.00199 6.34245 Z20 -1.88462 0.00007 -0.00309 -0.02660 -0.02952 -1.91414 X21 12.06779 -0.00001 0.06685 0.04876 0.11425 12.18204 Y21 8.65573 -0.00062 0.02674 -0.02483 0.00241 8.65813 Z21 -2.04430 -0.00008 -0.00905 0.01019 0.00132 -2.04298 X22 4.63078 0.00055 0.07233 0.05225 0.12360 4.75438 Y22 4.11499 0.00021 0.02293 -0.01244 0.01035 4.12533 Z22 -1.70939 -0.00040 -0.00104 -0.07454 -0.07540 -1.78480 X23 6.58056 0.00038 0.06274 -0.02154 0.04142 6.62198 Y23 -9.87146 0.00006 0.02773 0.00166 0.02941 -9.84206 Z23 -1.56569 0.00016 -0.01540 0.00541 -0.00981 -1.57551 X24 6.76114 0.00063 0.06798 0.04986 0.11647 6.87761 Y24 8.74061 0.00094 0.02193 -0.02674 -0.00477 8.73584 Z24 -1.92299 -0.00010 0.00400 -0.03274 -0.02856 -1.95155 X25 10.80629 0.00037 0.06378 0.04318 0.10540 10.91170 Y25 10.89019 0.00013 0.02580 -0.02613 0.00005 10.89024 Z25 -2.08470 -0.00032 -0.00053 0.00828 0.00793 -2.07677 X26 10.57179 0.00031 0.05941 -0.03409 0.02574 10.59752 Y26 -12.10270 -0.00011 0.02314 -0.02384 -0.00034 -12.10304 Z26 -1.61335 -0.00009 -0.03842 0.02218 -0.01605 -1.62941 X27 13.93491 0.00065 0.06246 -0.01449 0.04821 13.98312 Y27 -9.89730 -0.00007 0.01824 -0.04839 -0.02950 -9.92680 Z27 -1.71673 -0.00009 -0.04958 0.02774 -0.02166 -1.73838 X28 14.11885 0.00048 0.06696 0.04972 0.11531 14.23416 Y28 8.61387 -0.00028 0.02990 -0.02334 0.00724 8.62111 Z28 -2.08364 -0.00004 -0.01520 0.02249 0.00748 -2.07616 X29 8.11327 -0.00119 0.06395 0.04214 0.10453 8.21780 Y29 10.93113 -0.00101 0.02392 -0.02613 -0.00206 10.92907 Z29 -2.03273 0.00052 0.00739 -0.00619 0.00139 -2.03135 X30 7.87879 -0.00090 0.06002 -0.03558 0.02485 7.90365 Y30 -12.08988 0.00025 0.02613 -0.00595 0.02031 -12.06958 Z30 -1.55889 0.00013 -0.02531 0.01555 -0.00958 -1.56847 X31 4.53183 -0.00126 0.06252 -0.02406 0.03869 4.57052 Y31 -9.86051 -0.00010 0.02959 0.01396 0.04338 -9.81712 Z31 -1.51318 0.00006 -0.00627 -0.00240 -0.00849 -1.52167 X32 4.70586 0.00097 0.06837 0.05201 0.11900 4.82487 Y32 8.75981 -0.00003 0.01994 -0.03071 -0.01091 8.74890 Z32 -1.86327 -0.00037 0.00615 -0.05884 -0.05252 -1.91579 X33 11.83327 -0.00025 0.06303 0.04162 0.10294 11.93621 Y33 12.66655 -0.00088 0.02582 -0.02788 -0.00158 12.66497 Z33 -2.15625 -0.00004 0.00024 0.01929 0.01972 -2.13654 X34 11.56754 -0.00001 0.05760 -0.04519 0.01298 11.58053 Y34 -13.89663 0.00018 0.02228 -0.02934 -0.00662 -13.90325 Z34 -1.60426 0.00003 -0.04676 0.02793 -0.01865 -1.62290 X35 7.16550 -0.00084 0.05834 0.02983 0.08645 7.25194 Y35 12.74971 -0.00013 0.02125 -0.03159 -0.01027 12.73943 Z35 -2.07345 0.00011 0.01446 -0.00245 0.01219 -2.06126 X36 6.86955 -0.00037 0.05729 -0.05149 0.00637 6.87592 Y36 -13.87518 0.00033 0.02784 0.00316 0.03104 -13.84414 Z36 -1.50642 0.00002 -0.02422 0.01650 -0.00754 -1.51397 X37 1.49359 -0.00025 0.01991 -0.03331 -0.01520 1.47839 Y37 13.65019 0.00015 0.01128 -0.00766 0.00320 13.65339 Z37 -2.89541 0.00068 -0.00941 0.00532 -0.00391 -2.89933 X38 3.15279 0.00006 0.02303 -0.03143 -0.01010 3.14269 Y38 12.54310 0.00027 0.01511 -0.00602 0.00880 12.55190 Z38 -3.38096 0.00029 -0.00839 0.00859 0.00037 -3.38059 X39 0.95316 -0.00024 0.01776 -0.03094 -0.01503 0.93813 Y39 14.14847 -0.00056 0.00677 -0.00508 0.00122 14.14969 Z39 -0.35771 -0.00003 -0.00928 0.00394 -0.00517 -0.36288 X40 -0.03544 -0.00069 0.01969 -0.03343 -0.01562 -0.05106 Y40 14.54729 -0.00003 0.01084 -0.01010 0.00018 14.54747 Z40 -4.84864 0.00011 -0.00971 0.00351 -0.00603 -4.85467 X41 -1.27476 0.00039 0.01554 -0.02600 -0.01243 -1.28718 Y41 15.62253 -0.00007 0.00407 0.00308 0.00649 15.62902 Z41 0.26243 0.00009 -0.00907 0.00211 -0.00680 0.25564 X42 2.50204 -0.00051 0.01713 -0.03068 -0.01533 2.48672 Y42 13.27361 0.00039 0.00653 -0.00303 0.00317 13.27678 Z42 1.62671 0.00003 -0.00951 0.00298 -0.00635 1.62036 X43 0.52850 -0.00020 0.01955 -0.03863 -0.02090 0.50759 Y43 14.07924 -0.00019 0.01337 -0.01816 -0.00530 14.07393 Z43 -7.40714 -0.00048 -0.01002 0.00384 -0.00601 -7.41315 X44 -2.27010 0.00016 0.01860 -0.02559 -0.00899 -2.27909 Y44 16.00854 0.00011 0.00980 0.00237 0.01142 16.01996 Z44 -4.22970 0.00000 -0.00919 0.00217 -0.00686 -4.23656 X45 -2.81582 -0.00018 0.01664 -0.02266 -0.00806 -2.82388 Y45 16.49836 0.00010 0.00567 0.00642 0.01130 16.50966 Z45 -1.69379 0.00001 -0.00902 0.00147 -0.00738 -1.70117 X46 -1.80846 -0.00024 0.01381 -0.02308 -0.01128 -1.81974 Y46 16.11633 0.00016 0.00176 0.01072 0.01176 16.12810 Z46 2.82502 0.00004 -0.00954 -0.00015 -0.00952 2.81550 X47 -3.81223 -0.00016 0.02066 -0.01876 -0.00017 -3.81240 Y47 16.88455 0.00020 0.01366 0.01015 0.02293 16.90748 Z47 -6.21550 0.00014 -0.00852 0.00172 -0.00663 -6.22213 X48 -0.99675 -0.00037 0.02072 -0.03231 -0.01350 -1.01024 Y48 14.96263 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-2.63915 X102 -1.96368 0.00049 0.01000 0.05042 0.06123 -1.90246 Y102 -16.61954 -0.00027 -0.03627 0.03352 -0.00347 -16.62301 Z102 -1.75153 0.00084 0.00608 -0.01920 -0.01295 -1.76448 X103 -3.19956 0.00037 0.03287 0.06853 0.10203 -3.09753 Y103 -14.50482 0.00020 -0.04133 0.03749 -0.00466 -14.50948 Z103 -4.94737 0.00105 -0.00509 -0.01964 -0.02457 -4.97194 X104 -2.64065 -0.00175 -0.12472 -0.14420 -0.26988 -2.91054 Y104 4.09736 -0.00116 -0.04410 -0.00569 -0.05059 4.04676 Z104 -5.71582 -0.00385 0.02197 0.02697 0.04910 -5.66672 X105 -0.12973 0.00158 -0.16538 0.16936 0.00265 -0.12708 Y105 8.27736 0.00464 -0.02880 0.03242 0.00306 8.28041 Z105 0.68712 0.00347 0.04187 0.00020 0.04223 0.72935 X106 -0.58771 -0.00013 -0.02134 0.02080 0.00041 -0.58730 Y106 -18.29662 0.00029 -0.03094 0.02656 -0.00498 -18.30160 Z106 1.74240 -0.00014 0.01928 -0.01685 0.00260 1.74500 X107 -1.76096 0.00042 -0.14773 0.02226 -0.12679 -1.88775 Y107 8.15673 -0.00028 -0.03843 0.01481 -0.02433 8.13240 Z107 -3.68188 0.00031 0.02980 0.01295 0.04292 -3.63896 X108 -2.37929 0.00024 0.03314 0.06643 0.10054 -2.27875 Y108 -18.44028 0.00120 -0.03706 0.03834 0.00053 -18.43975 Z108 -2.60796 0.00065 -0.00046 -0.02482 -0.02511 -2.63307 Item Value Threshold Converged? Maximum Force 0.006822 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.269883 0.001800 NO RMS Displacement 0.053371 0.001200 NO Predicted change in Energy=-1.118635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.634327 4.428769 -1.724642 2 1 0 2.791050 5.441502 -2.086913 3 6 0 1.331576 3.987471 -1.490395 4 6 0 3.741197 3.606438 -1.509521 5 6 0 1.121396 2.635809 -1.007091 6 6 0 0.211840 4.812512 -1.707990 7 6 0 5.057155 4.045535 -1.746659 8 6 0 3.532152 2.254948 -1.024882 9 6 0 2.228220 1.813076 -0.788366 10 6 0 -0.196992 2.196436 -0.776338 11 6 0 4.654132 1.431206 -0.809231 12 6 0 6.150114 3.225886 -1.532396 13 1 0 5.213136 5.058477 -2.109574 14 6 0 -1.076970 4.368161 -1.479004 15 1 0 0.369962 5.825810 -2.068358 16 1 0 2.070667 0.802395 -0.421808 17 6 0 5.942500 1.876698 -1.048155 18 1 0 4.499829 0.419963 -0.442261 19 6 0 7.488053 3.664888 -1.772114 20 6 0 -1.286539 3.018394 -0.999716 21 6 0 -2.218368 5.198268 -1.700458 22 1 0 -0.358362 1.186117 -0.410326 23 6 0 7.086249 1.047432 -0.831875 24 6 0 -2.627449 2.579488 -0.774265 25 6 0 -3.476256 4.736727 -1.472201 26 6 0 8.545526 2.838728 -1.552939 27 1 0 7.640449 4.677602 -2.134908 28 1 0 -2.056381 6.211197 -2.057782 29 6 0 -3.683719 3.406543 -1.002345 30 6 0 8.341482 1.510642 -1.075375 31 1 0 6.931444 0.037213 -0.464473 32 1 0 -2.776846 1.564775 -0.415915 33 1 0 -4.334993 5.376911 -1.644412 34 1 0 9.556293 3.186938 -1.740569 35 1 0 -4.699518 3.063883 -0.829159 36 1 0 9.199699 0.868018 -0.905274 37 6 0 -5.615440 0.127288 -0.279120 38 1 0 -4.941524 0.790777 -0.813805 39 6 0 -5.813160 0.307825 1.092231 40 6 0 -6.267246 -0.879538 -0.993958 41 6 0 -6.718643 -0.582837 1.794707 42 6 0 -5.169985 1.330359 1.818241 43 6 0 -6.081013 -1.052689 -2.379074 44 6 0 -7.169362 -1.772156 -0.291345 45 6 0 -7.363988 -1.594569 1.080124 46 6 0 -6.916353 -0.394459 3.176589 47 6 0 -7.819195 -2.786315 -1.020830 48 6 0 -6.730944 -2.049750 -3.083413 49 1 0 -5.409555 -0.378537 -2.905434 50 6 0 -5.380080 1.505649 3.174663 51 1 0 -4.495960 2.005940 1.298348 52 1 0 -8.040635 -2.262597 1.607358 53 6 0 -7.625106 -2.947325 -2.381286 54 1 0 -8.493397 -3.458989 -0.496251 55 6 0 -6.551182 -2.228744 -4.489468 56 6 0 -6.278840 0.614121 3.877127 57 6 0 -4.737709 2.548454 3.910386 58 1 0 -7.592185 -1.063166 3.704189 59 6 0 -8.280334 -3.974029 -3.128138 60 6 0 -6.474180 0.814094 5.278393 61 6 0 -4.958208 2.700969 5.243311 62 6 0 -7.198720 -3.220182 -5.157323 63 1 0 -5.883032 -1.551707 -5.014230 64 1 0 -4.069490 3.218525 3.376801 65 6 0 -5.837689 1.818821 5.937576 66 6 0 -8.075300 -4.107136 -4.465718 67 1 0 -8.948790 -4.648548 -2.600614 68 1 0 -7.145139 0.143269 5.807412 69 1 0 -4.465072 3.498504 5.789771 70 1 0 -7.052173 -3.343777 -6.225587 71 1 0 -5.995967 1.957676 7.002342 72 1 0 -8.580016 -4.892645 -5.018939 73 6 0 4.195777 -1.523271 1.953347 74 1 0 4.292820 -0.832391 2.788195 75 6 0 2.928912 -1.769302 1.418726 76 6 0 5.342091 -2.137395 1.445795 77 6 0 2.800055 -2.694329 0.306059 78 6 0 1.768801 -1.144178 1.920678 79 6 0 6.622729 -1.893267 1.979167 80 6 0 5.213126 -3.056290 0.330185 81 6 0 3.946944 -3.305456 -0.201820 82 6 0 1.520413 -2.940020 -0.226802 83 6 0 6.374457 -3.664267 -0.179997 84 6 0 7.754769 -2.499893 1.467697 85 1 0 6.720320 -1.208151 2.817178 86 6 0 0.516483 -1.389695 1.383716 87 1 0 1.864414 -0.447222 2.752996 88 1 0 3.850672 -3.994052 -1.037568 89 6 0 7.626200 -3.413127 0.352107 90 1 0 6.279349 -4.349633 -1.017480 91 6 0 9.056750 -2.257995 2.004208 92 6 0 0.388538 -2.320241 0.275960 93 6 0 -0.665298 -0.748856 1.883524 94 1 0 1.423329 -3.634546 -1.059851 95 6 0 8.809235 -4.024340 -0.161884 96 6 0 -0.913062 -2.559323 -0.262889 97 6 0 -1.884594 -1.001914 1.334180 98 6 0 10.153360 -2.864284 1.480744 99 1 0 9.150844 -1.576600 2.843530 100 1 0 -0.568745 -0.052604 2.716505 101 6 0 -2.009598 -1.920522 0.242953 102 6 0 10.027601 -3.760205 0.380447 103 1 0 8.712193 -4.706943 -0.999804 104 1 0 -1.007529 -3.262300 -1.091263 105 1 0 -2.775091 -0.508657 1.726145 106 1 0 11.135823 -2.670550 1.899270 107 1 0 -2.992962 -2.103029 -0.178655 108 1 0 10.917264 -4.231277 -0.021752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0482743 0.0164019 0.0153402 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8291.3526442953 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21022106 A.U. after 13 cycles Convg = 0.3691D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000119633 0.000063523 -0.000036249 2 1 0.000195090 -0.000070868 -0.000011669 3 6 -0.000224229 -0.000303798 0.000113164 4 6 -0.000377754 0.000159528 0.000115818 5 6 0.000622846 -0.000156564 -0.000185942 6 6 0.000116556 0.000445140 -0.000035821 7 6 0.000179642 -0.000384969 -0.000027506 8 6 0.000504032 0.000218372 -0.000122683 9 6 -0.000200551 -0.000175381 0.000131940 10 6 -0.000203711 0.000126644 0.000118739 11 6 -0.000112931 -0.000516365 0.000129634 12 6 -0.000159360 0.000372943 0.000068464 13 1 0.000071623 -0.000051170 -0.000018296 14 6 0.000112156 -0.000610890 0.000068189 15 1 0.000192370 -0.000066929 -0.000025819 16 1 -0.000304588 0.000017764 0.000019312 17 6 0.000022267 0.000351303 -0.000058870 18 1 -0.000254672 0.000097718 0.000044616 19 6 -0.000014462 -0.000616512 0.000018196 20 6 0.000328714 -0.000320731 -0.000195197 21 6 0.000046307 0.000690609 -0.000032510 22 1 -0.000330124 -0.000085330 -0.000026287 23 6 0.000006427 -0.000394163 0.000081546 24 6 -0.000099149 0.000153763 0.000066549 25 6 0.000583112 -0.000432624 0.000057526 26 6 0.000400660 0.000350173 0.000000792 27 1 -0.000006270 -0.000061050 -0.000032964 28 1 0.000135494 0.000009523 -0.000046070 29 6 -0.000177507 0.000353967 -0.000039085 30 6 -0.000590342 0.000017953 0.000035719 31 1 -0.000211849 0.000104417 0.000062214 32 1 -0.000337867 -0.000158127 0.000016503 33 1 0.000261985 0.000159566 -0.000049601 34 1 -0.000061289 -0.000135210 0.000006899 35 1 0.000068067 -0.000035402 -0.000079532 36 1 0.000011725 0.000089744 0.000042710 37 6 0.000008421 -0.000126136 -0.000087248 38 1 0.000059738 -0.000011372 0.000104985 39 6 -0.000626324 0.000399367 -0.000118592 40 6 -0.000504139 0.000195925 0.000280369 41 6 0.000420799 -0.000360586 -0.000316566 42 6 0.000185488 -0.000226129 0.000558906 43 6 -0.000019983 -0.000096424 -0.000397868 44 6 0.000541418 -0.000350597 0.000070625 45 6 -0.000256236 0.000140155 0.000070765 46 6 -0.000168474 0.000112585 0.000425327 47 6 -0.000293832 0.000172808 -0.000337881 48 6 -0.000183777 0.000036361 0.000434454 49 1 -0.000105793 -0.000012901 0.000090348 50 6 -0.000278311 0.000048610 -0.000385813 51 1 0.000008326 0.000008939 -0.000199182 52 1 0.000030417 -0.000029736 -0.000015266 53 6 0.000256008 -0.000126399 0.000320551 54 1 0.000033297 -0.000027256 0.000021718 55 6 -0.000120604 -0.000039352 -0.000420891 56 6 0.000119248 -0.000127945 -0.000320899 57 6 0.000003398 -0.000030463 0.000546796 58 1 0.000022421 -0.000005544 -0.000077478 59 6 -0.000138983 0.000106427 -0.000454796 60 6 0.000026174 0.000013185 0.000375492 61 6 0.000171542 -0.000194764 -0.000425328 62 6 0.000310353 -0.000199356 0.000136171 63 1 -0.000057286 -0.000022295 0.000084220 64 1 -0.000105971 -0.000023802 0.000014966 65 6 -0.000392582 0.000243600 -0.000021086 66 6 -0.000313454 0.000241538 0.000349177 67 1 0.000003966 0.000026294 0.000026217 68 1 -0.000023940 0.000041418 -0.000091088 69 1 -0.000082355 0.000004069 0.000069608 70 1 -0.000075385 0.000039302 -0.000000765 71 1 0.000026487 0.000039807 -0.000026278 72 1 0.000009043 0.000033065 -0.000047777 73 6 0.000369439 0.000731052 0.000723024 74 1 -0.000168139 0.000132703 -0.000693156 75 6 0.000012672 0.000488417 -0.000086288 76 6 -0.000212198 0.000066770 -0.000289838 77 6 0.000659944 0.000122919 0.001430653 78 6 0.000231198 0.000379181 0.000581302 79 6 0.000330726 0.000412863 0.000623271 80 6 0.000472046 0.000245760 0.000906927 81 6 -0.000180082 -0.000118027 -0.000412003 82 6 0.000140907 0.001853144 0.000068160 83 6 -0.000163506 -0.000976227 -0.000436737 84 6 -0.000162401 -0.000021326 0.000018494 85 1 0.000205029 0.000322087 0.000125298 86 6 0.000332216 0.001089068 0.000226351 87 1 -0.000647447 -0.000281600 -0.001762828 88 1 -0.000001932 -0.000145523 0.000099123 89 6 0.000170148 0.000257939 0.000033054 90 1 -0.000243518 -0.000193959 -0.000521017 91 6 0.000321717 0.000595781 0.000488496 92 6 0.000383046 -0.000267650 0.001229170 93 6 -0.000168076 -0.001565056 0.000121647 94 1 0.000475763 0.000133006 0.001185913 95 6 -0.000025925 -0.001018514 -0.000149670 96 6 0.001193387 0.005270920 0.001247802 97 6 -0.000406047 0.000905101 -0.001409125 98 6 0.000138781 -0.000709375 0.000427557 99 1 0.000394697 0.000353744 0.000668929 100 1 -0.000922216 -0.000750975 -0.002382357 101 6 -0.000541749 -0.003706302 -0.000633417 102 6 -0.000377899 0.000265711 -0.001077662 103 1 -0.000325774 -0.000184535 -0.000766883 104 1 0.001324158 0.000678067 0.002706603 105 1 -0.001049665 -0.002794075 -0.002052723 106 1 -0.000022819 -0.000026263 -0.000072065 107 1 -0.000057809 0.000047388 -0.000036680 108 1 -0.000279839 -0.000691181 -0.000539651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270920 RMS 0.000605910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 DE= -4.17D-04 DEPred=-1.12D-03 R= 3.73D-01 Trust test= 3.73D-01 RLast= 9.61D-01 DXMaxT set to 3.00D+00 Eigenvalues --- -0.00004 -0.00001 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00006 0.00042 0.00048 0.00049 0.00082 Eigenvalues --- 0.00100 0.00100 0.00138 0.00298 0.00298 Eigenvalues --- 0.00299 0.00325 0.00326 0.00333 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01436 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02468 0.02509 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02827 0.02887 0.02905 0.03756 0.03762 Eigenvalues --- 0.03764 0.03773 0.03776 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04592 0.04597 0.04598 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05874 0.05920 0.05940 0.06041 Eigenvalues --- 0.06043 0.06044 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06947 0.06958 Eigenvalues --- 0.06963 0.07100 0.07104 0.07117 0.07554 Eigenvalues --- 0.07582 0.07633 0.07661 0.07669 0.07670 Eigenvalues --- 0.08553 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09476 0.09792 0.09872 0.10076 0.10173 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11237 0.11292 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12159 0.12178 Eigenvalues --- 0.12266 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14321 0.14329 0.14685 0.14744 0.14944 Eigenvalues --- 0.14945 0.14946 0.14969 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22192 Eigenvalues --- 0.22288 0.22328 0.22968 0.22970 0.23090 Eigenvalues --- 0.25989 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33108 0.33151 0.33169 0.33815 0.33838 Eigenvalues --- 0.33843 0.33961 0.34023 0.34328 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35944 0.36003 0.37349 0.37694 Eigenvalues --- 0.37695 0.37697 0.37727 0.39074 0.40048 Eigenvalues --- 0.40697 0.40832 0.43045 0.43047 0.43048 Eigenvalues --- 0.45321 0.45368 0.45548 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54783 0.54885 0.54917 Eigenvalues --- 0.58210 0.58297 0.58575 0.63049 0.63052 Eigenvalues --- 0.63068 0.67308 0.67327 0.67390 0.71255 Eigenvalues --- 0.71302 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81805 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06029 1.12897 1.12916 1.12926 1.18459 Eigenvalues --- 1.18476 1.18509 1.21487 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21650 1.27466 1.27589 Eigenvalues --- 1.28025 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49844 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62571 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72675 1.72686 Eigenvalues --- 1.78182 1.78195 1.78210 RFO step: Lambda=-5.90865158D-04 EMin=-4.43978540D-05 Quartic linear search produced a step of -0.34866. TrRot= 0.001778 -0.000833 0.000482 -0.002193 0.000241 0.002416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.04428 0.00012 -0.03842 0.05559 0.01866 12.06294 Y1 -0.62378 0.00006 0.00266 -0.06289 -0.05837 -0.68215 Z1 -1.84925 -0.00004 0.00215 0.00359 0.00332 -1.84593 X2 14.09766 0.00020 -0.03873 0.05617 0.01893 14.11660 Y2 -0.65130 -0.00007 0.00615 -0.08219 -0.07372 -0.72502 Z2 -1.89216 -0.00001 -0.00130 0.01540 0.01118 -1.88098 X3 10.79513 -0.00022 -0.04165 0.07609 0.03540 10.83054 Y3 1.69816 -0.00030 0.00026 -0.05005 -0.04821 1.64995 Z3 -1.86691 0.00011 0.00490 -0.01099 -0.00821 -1.87512 X4 10.73283 -0.00038 -0.03438 0.03408 0.00171 10.73455 Y4 -2.91090 0.00016 0.00114 -0.05238 -0.04968 -2.96058 Z4 -1.78287 0.00012 0.00390 0.00383 0.00563 -1.77724 X5 8.05442 0.00062 -0.04129 0.07515 0.03481 8.08923 Y5 1.73676 -0.00016 -0.00235 -0.02848 -0.02985 1.70690 Z5 -1.81015 -0.00019 0.01222 -0.03058 -0.01983 -1.82998 X6 12.10964 0.00012 -0.04246 0.09236 0.05033 12.15997 Y6 4.00994 0.00045 0.00046 -0.05803 -0.05570 3.95424 Z6 -1.93798 -0.00004 0.00232 -0.00865 -0.00877 -1.94674 X7 11.98309 0.00018 -0.02914 0.00924 -0.01736 11.96573 Y7 -5.25828 -0.00038 0.00403 -0.06663 -0.06077 -5.31905 Z7 -1.76982 -0.00003 0.00314 0.01601 0.01675 -1.75307 X8 7.99192 0.00050 -0.03372 0.03299 0.00127 7.99320 Y8 -2.87430 0.00022 -0.00382 -0.02658 -0.02946 -2.90375 Z8 -1.72346 -0.00012 0.00864 -0.01102 -0.00382 -1.72728 X9 6.74012 -0.00020 -0.03808 0.05475 0.01816 6.75828 Y9 -0.55019 -0.00018 -0.00520 -0.01584 -0.02036 -0.57055 Z9 -1.73754 0.00013 0.01400 -0.02986 -0.01700 -1.75454 X10 6.80685 -0.00020 -0.04268 0.09177 0.04951 6.85636 Y10 4.08825 0.00013 -0.00174 -0.02096 -0.02200 4.06624 Z10 -1.83516 0.00012 0.01686 -0.04718 -0.03149 -1.86664 X11 6.68144 -0.00011 -0.02771 0.00770 -0.01747 6.66397 Y11 -5.19001 -0.00052 -0.00803 -0.01148 -0.01886 -5.20888 Z11 -1.65481 0.00013 0.00805 -0.00521 0.00171 -1.65310 X12 10.67343 -0.00016 -0.02267 -0.01623 -0.03584 10.63759 Y12 -7.51872 0.00037 0.00117 -0.05372 -0.05101 -7.56972 Z12 -1.70537 0.00007 0.00415 0.01852 0.02059 -1.68478 X13 14.03704 0.00007 -0.02954 0.00981 -0.01718 14.01985 Y13 -5.28440 -0.00005 0.00963 -0.09015 -0.07822 -5.36262 Z13 -1.81386 -0.00002 0.00207 0.02336 0.02253 -1.79133 X14 10.86167 0.00011 -0.04244 0.10702 0.06448 10.92615 Y14 6.30468 -0.00061 -0.00047 -0.04791 -0.04678 6.25790 Z14 -1.96487 0.00007 0.00365 -0.02013 -0.01863 -1.98350 X15 14.16325 0.00019 -0.04269 0.09284 0.05058 14.21383 Y15 3.98007 -0.00007 0.00104 -0.07175 -0.06837 3.91169 Z15 -1.97695 -0.00003 -0.00165 0.00420 -0.00038 -1.97733 X16 4.68764 -0.00030 -0.03792 0.05418 0.01774 4.70538 Y16 -0.52031 0.00002 -0.00912 0.00383 -0.00507 -0.52537 Z16 -1.68587 0.00002 0.02055 -0.04498 -0.02508 -1.71095 X17 7.93721 0.00002 -0.02204 -0.01695 -0.03593 7.90127 Y17 -7.48416 0.00035 -0.00541 -0.02472 -0.02921 -7.51337 Z17 -1.64515 -0.00006 0.00505 0.01032 0.01394 -1.63120 X18 4.62853 -0.00025 -0.02710 0.00698 -0.01758 4.61095 Y18 -5.16633 0.00010 -0.01287 0.01061 -0.00207 -5.16840 Z18 -1.60227 0.00004 0.01107 -0.01461 -0.00417 -1.60644 X19 11.93055 -0.00001 -0.01630 -0.04367 -0.05637 11.87418 Y19 -9.90732 -0.00062 0.00382 -0.06804 -0.06240 -9.96972 Z19 -1.69392 0.00002 0.00593 0.02733 0.03088 -1.66304 X20 8.12686 0.00033 -0.04270 0.10682 0.06402 8.19088 Y20 6.34245 -0.00032 -0.00069 -0.03025 -0.02995 6.31250 Z20 -1.91414 -0.00020 0.01029 -0.03911 -0.03030 -1.94444 X21 12.18204 0.00005 -0.03983 0.11845 0.07798 12.26002 Y21 8.65813 0.00069 -0.00084 -0.05440 -0.05334 8.60479 Z21 -2.04298 -0.00003 -0.00046 -0.01467 -0.01759 -2.06057 X22 4.75438 -0.00033 -0.04309 0.09151 0.04884 4.80322 Y22 4.12533 -0.00009 -0.00361 -0.00535 -0.00872 4.11662 Z22 -1.78480 -0.00003 0.02629 -0.06683 -0.04121 -1.82601 X23 6.62198 0.00001 -0.01444 -0.04510 -0.05594 6.56604 Y23 -9.84206 -0.00039 -0.01025 -0.00857 -0.01820 -9.86025 Z23 -1.57551 0.00008 0.00342 0.01833 0.02064 -1.55486 X24 6.87761 -0.00010 -0.04061 0.11878 0.07752 6.95513 Y24 8.73584 0.00015 0.00166 -0.02476 -0.02238 8.71346 Z24 -1.95155 0.00007 0.00996 -0.04722 -0.03845 -1.99000 X25 10.91170 0.00058 -0.03675 0.12868 0.09078 11.00248 Y25 10.89024 -0.00043 -0.00002 -0.04700 -0.04540 10.84483 Z25 -2.07677 0.00006 -0.00276 -0.02080 -0.02572 -2.10249 X26 10.59752 0.00040 -0.00897 -0.07010 -0.07497 10.52255 Y26 -12.10304 0.00035 0.00012 -0.05332 -0.05169 -12.15473 Z26 -1.62941 0.00000 0.00560 0.03233 0.03587 -1.59354 X27 13.98312 -0.00001 -0.01681 -0.04305 -0.05626 13.92686 Y27 -9.92680 -0.00006 0.01029 -0.09335 -0.08079 -10.00759 Z27 -1.73838 -0.00003 0.00755 0.02982 0.03449 -1.70389 X28 14.23416 0.00014 -0.04020 0.11887 0.07804 14.31220 Y28 8.62111 0.00001 -0.00252 -0.06379 -0.06395 8.55716 Z28 -2.07616 -0.00005 -0.00261 -0.00428 -0.00985 -2.08601 X29 8.21780 -0.00018 -0.03644 0.12807 0.09047 8.30827 Y29 10.92907 0.00035 0.00072 -0.03088 -0.02914 10.89993 Z29 -2.03135 -0.00004 -0.00048 -0.03432 -0.03631 -2.06766 X30 7.90365 -0.00059 -0.00867 -0.07013 -0.07469 7.82895 Y30 -12.06958 0.00002 -0.00708 -0.02322 -0.02939 -12.09896 Z30 -1.56847 0.00004 0.00334 0.02957 0.03151 -1.53696 X31 4.57052 -0.00021 -0.01349 -0.04590 -0.05578 4.51473 Y31 -9.81712 0.00010 -0.01513 0.01417 -0.00079 -9.81791 Z31 -1.52167 0.00006 0.00296 0.01423 0.01658 -1.50508 X32 4.82487 -0.00034 -0.04149 0.11877 0.07664 4.90151 Y32 8.74890 -0.00016 0.00380 -0.01537 -0.01131 8.73759 Z32 -1.91579 0.00002 0.01831 -0.06416 -0.04654 -1.96233 X33 11.93621 0.00026 -0.03589 0.14003 0.10258 12.03879 Y33 12.66497 0.00016 0.00055 -0.05364 -0.05124 12.61373 Z33 -2.13654 -0.00005 -0.00687 -0.01535 -0.02464 -2.16117 X34 11.58053 -0.00006 -0.00453 -0.09006 -0.09008 11.49045 Y34 -13.90325 -0.00014 0.00231 -0.06409 -0.06005 -13.96330 Z34 -1.62290 0.00001 0.00650 0.03936 0.04357 -1.57934 X35 7.25194 0.00007 -0.03014 0.13188 0.10018 7.35212 Y35 12.73943 -0.00004 0.00358 -0.02820 -0.02381 12.71562 Z35 -2.06126 -0.00008 -0.00425 -0.03760 -0.04313 -2.10440 X36 6.87592 0.00001 -0.00222 -0.09260 -0.09031 6.78561 Y36 -13.84414 0.00009 -0.01082 -0.01058 -0.02072 -13.86486 Z36 -1.51397 0.00004 0.00263 0.03527 0.03674 -1.47722 X37 1.47839 0.00001 0.00530 -0.07488 -0.07153 1.40685 Y37 13.65339 -0.00013 -0.00112 -0.03146 -0.03309 13.62030 Z37 -2.89933 -0.00009 0.00136 0.00672 0.00824 -2.89109 X38 3.14269 0.00006 0.00352 -0.08382 -0.08212 3.06057 Y38 12.55190 -0.00001 -0.00307 -0.04682 -0.05004 12.50186 Z38 -3.38059 0.00010 -0.00013 0.00858 0.00820 -3.37239 X39 0.93813 -0.00063 0.00524 -0.06446 -0.06068 0.87745 Y39 14.14969 0.00040 -0.00043 -0.01880 -0.01987 14.12983 Z39 -0.36288 -0.00012 0.00180 0.00630 0.00838 -0.35450 X40 -0.05106 -0.00050 0.00544 -0.06994 -0.06712 -0.11818 Y40 14.54747 0.00020 -0.00006 -0.02214 -0.02306 14.52441 Z40 -4.85467 0.00028 0.00210 0.00608 0.00870 -4.84597 X41 -1.28718 0.00042 0.00433 -0.04812 -0.04544 -1.33262 Y41 15.62902 -0.00036 -0.00226 0.00721 0.00382 15.63283 Z41 0.25564 -0.00032 0.00237 0.00564 0.00882 0.26446 X42 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0.00113 -1.90132 Y102 -16.62301 0.00027 0.00121 0.03748 0.03743 -16.58557 Z102 -1.76448 -0.00108 0.00451 -0.01516 -0.00972 -1.77419 X103 -3.09753 -0.00033 -0.03557 0.03136 -0.00041 -3.09794 Y103 -14.50948 -0.00018 0.00162 0.04152 0.04162 -14.46786 Z103 -4.97194 -0.00077 0.00856 -0.01669 -0.00691 -4.97884 X104 -2.91054 0.00132 0.09410 0.11714 0.21073 -2.69981 Y104 4.04676 0.00068 0.01764 0.04724 0.06345 4.11021 Z104 -5.66672 0.00271 -0.01712 -0.01711 -0.03309 -5.69981 X105 -0.12708 -0.00105 -0.00092 -0.14215 -0.14296 -0.27004 Y105 8.28041 -0.00279 -0.00107 0.02437 0.02241 8.30283 Z105 0.72935 -0.00205 -0.01472 0.05301 0.03884 0.76819 X106 -0.58730 -0.00002 -0.00014 0.00935 0.01547 -0.57183 Y106 -18.30160 -0.00003 0.00174 0.03321 0.03398 -18.26762 Z106 1.74500 -0.00007 -0.00091 -0.01468 -0.01497 1.73003 X107 -1.88775 -0.00006 0.04421 0.00178 0.04506 -1.84268 Y107 8.13240 0.00005 0.00848 0.03679 0.04403 8.17643 Z107 -3.63896 -0.00004 -0.01497 0.01437 0.00033 -3.63862 X108 -2.27875 -0.00028 -0.03505 0.00740 -0.02241 -2.30116 Y108 -18.43975 -0.00069 -0.00018 0.03902 0.03749 -18.40227 Z108 -2.63307 -0.00054 0.00876 -0.01745 -0.00766 -2.64074 Item Value Threshold Converged? Maximum Force 0.005271 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.210728 0.001800 NO RMS Displacement 0.046461 0.001200 NO Predicted change in Energy=-8.930165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.687311 4.419747 -1.728271 2 1 0 2.857187 5.431492 -2.087984 3 6 0 1.377810 3.991482 -1.503938 4 6 0 3.784716 3.585754 -1.506171 5 6 0 1.151129 2.640674 -1.024608 6 6 0 0.266849 4.827613 -1.727302 7 6 0 5.107723 4.010459 -1.733209 8 6 0 3.558289 2.235694 -1.024419 9 6 0 2.248101 1.806581 -0.798682 10 6 0 -0.172942 2.213170 -0.803551 11 6 0 4.669800 1.400013 -0.799816 12 6 0 6.190617 3.178778 -1.510953 13 1 0 5.277868 5.021860 -2.094622 14 6 0 -1.028189 4.395110 -1.506947 15 1 0 0.436744 5.840209 -2.084802 16 1 0 2.077410 0.796784 -0.434774 17 6 0 5.964942 1.831770 -1.028224 18 1 0 4.501676 0.390275 -0.434419 19 6 0 7.535626 3.602412 -1.740715 20 6 0 -1.253441 3.046122 -1.031711 21 6 0 -2.161311 5.236017 -1.733163 22 1 0 -0.346483 1.203197 -0.441009 23 6 0 7.097932 0.990067 -0.802148 24 6 0 -2.599825 2.619125 -0.814032 25 6 0 -3.425016 4.785726 -1.512385 26 6 0 8.582544 2.764574 -1.512982 27 1 0 7.702588 4.613136 -2.103105 28 1 0 -1.988676 6.248200 -2.087872 29 6 0 -3.647713 3.456505 -1.046094 30 6 0 8.360389 1.439241 -1.035861 31 1 0 6.929080 -0.018164 -0.435439 32 1 0 -2.760193 1.604677 -0.458305 33 1 0 -4.276852 5.434819 -1.688333 34 1 0 9.598628 3.101373 -1.693214 35 1 0 -4.667557 3.122468 -0.879027 36 1 0 9.210189 0.787062 -0.858169 37 6 0 -5.602180 0.112690 -0.272271 38 1 0 -4.916563 0.765993 -0.805281 39 6 0 -5.807444 0.302402 1.096977 40 6 0 -6.261948 -0.889295 -0.987142 41 6 0 -6.729010 -0.573949 1.797243 42 6 0 -5.156987 1.320589 1.822973 43 6 0 -6.068702 -1.071478 -2.370205 44 6 0 -7.181072 -1.766718 -0.286667 45 6 0 -7.382458 -1.580561 1.082779 46 6 0 -6.935024 -0.376401 3.176681 47 6 0 -7.841180 -2.774237 -1.016250 48 6 0 -6.729257 -2.061678 -3.074910 49 1 0 -5.383937 -0.409336 -2.895043 50 6 0 -5.374846 1.504545 3.177548 51 1 0 -4.471794 1.986026 1.304017 52 1 0 -8.071507 -2.237355 1.608480 53 6 0 -7.641541 -2.943028 -2.375080 54 1 0 -8.528533 -3.435130 -0.493418 55 6 0 -6.543819 -2.248607 -4.479184 56 6 0 -6.290411 0.627654 3.877343 57 6 0 -4.725231 2.542285 3.914118 58 1 0 -7.623416 -1.034008 3.702394 59 6 0 -8.309004 -3.961637 -3.122430 60 6 0 -6.495666 0.837157 5.275909 61 6 0 -4.955201 2.704000 5.244709 62 6 0 -7.203694 -3.231778 -5.147746 63 1 0 -5.861708 -1.584125 -5.002364 64 1 0 -4.043654 3.201317 3.383431 65 6 0 -5.852290 1.837104 5.935797 66 6 0 -8.098658 -4.102227 -4.458534 67 1 0 -8.991400 -4.623858 -2.596894 68 1 0 -7.180004 0.177710 5.802442 69 1 0 -4.456437 3.497770 5.791573 70 1 0 -7.053145 -3.360872 -6.214812 71 1 0 -6.018619 1.983382 6.998502 72 1 0 -8.613128 -4.881326 -5.012144 73 6 0 4.168329 -1.512062 1.952098 74 1 0 4.266914 -0.830695 2.791781 75 6 0 2.900737 -1.749327 1.415103 76 6 0 5.313162 -2.126250 1.442663 77 6 0 2.769370 -2.655073 0.291332 78 6 0 1.741725 -1.139495 1.927315 79 6 0 6.594832 -1.889473 1.977381 80 6 0 5.181257 -3.040182 0.324309 81 6 0 3.914170 -3.271751 -0.215295 82 6 0 1.489053 -2.879603 -0.251328 83 6 0 6.339700 -3.662327 -0.179907 84 6 0 7.724554 -2.506193 1.469644 85 1 0 6.694925 -1.202895 2.813897 86 6 0 0.489118 -1.377066 1.387769 87 1 0 1.838418 -0.465785 2.772246 88 1 0 3.815808 -3.952931 -1.055217 89 6 0 7.592402 -3.424137 0.357163 90 1 0 6.242066 -4.349509 -1.016107 91 6 0 9.027611 -2.271277 2.007213 92 6 0 0.358677 -2.271204 0.259340 93 6 0 -0.691479 -0.770073 1.907356 94 1 0 1.390108 -3.552684 -1.096550 95 6 0 8.771813 -4.054066 -0.148261 96 6 0 -0.942929 -2.491671 -0.288614 97 6 0 -1.911027 -1.018516 1.356063 98 6 0 10.121053 -2.894432 1.491262 99 1 0 9.125092 -1.582108 2.841417 100 1 0 -0.593712 -0.107171 2.758842 101 6 0 -2.038016 -1.889584 0.238021 102 6 0 9.991131 -3.800188 0.397434 103 1 0 8.671787 -4.743274 -0.981905 104 1 0 -1.038794 -3.155746 -1.138761 105 1 0 -2.800692 -0.558415 1.766434 106 1 0 11.104112 -2.707107 1.911475 107 1 0 -3.021369 -2.065472 -0.186839 108 1 0 10.877804 -4.286879 0.002238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0483376 0.0164046 0.0153497 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8294.4084917353 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21058298 A.U. after 12 cycles Convg = 0.7843D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000012053 0.000099331 -0.000046184 2 1 0.000059144 -0.000054197 -0.000008590 3 6 -0.000298943 -0.000388940 0.000095118 4 6 -0.000437783 0.000112965 0.000097009 5 6 0.000565663 -0.000137789 -0.000147944 6 6 -0.000060416 0.000542926 -0.000044282 7 6 0.000118447 -0.000405690 -0.000023712 8 6 0.000522509 0.000254613 -0.000095570 9 6 -0.000184489 -0.000163217 0.000116491 10 6 -0.000107276 0.000287408 0.000135830 11 6 -0.000033994 -0.000591234 0.000100465 12 6 -0.000150679 0.000458525 0.000054821 13 1 -0.000047999 -0.000022463 -0.000013896 14 6 0.000107976 -0.000710102 0.000044786 15 1 0.000073784 -0.000074886 -0.000017877 16 1 -0.000117545 -0.000004151 0.000015051 17 6 0.000014470 0.000408564 -0.000050845 18 1 -0.000134725 0.000098950 0.000024434 19 6 -0.000042929 -0.000649249 0.000021975 20 6 0.000183030 -0.000298007 -0.000119295 21 6 -0.000118476 0.000614603 -0.000021489 22 1 -0.000130269 -0.000133988 0.000012557 23 6 0.000159928 -0.000464528 0.000056488 24 6 0.000066520 0.000444175 0.000028290 25 6 0.000580763 -0.000517111 0.000056328 26 6 0.000477187 0.000614396 0.000017600 27 1 -0.000099097 -0.000026901 -0.000024869 28 1 0.000074866 -0.000040777 -0.000035730 29 6 -0.000556174 -0.000015901 0.000040895 30 6 -0.000743325 0.000146066 0.000022881 31 1 -0.000141404 0.000107278 0.000038327 32 1 -0.000050916 -0.000136338 0.000044736 33 1 0.000083779 -0.000100960 -0.000036494 34 1 -0.000053242 -0.000043998 0.000008317 35 1 -0.000117380 -0.000109638 -0.000036515 36 1 0.000106156 0.000261038 0.000038788 37 6 0.000034115 -0.000079351 0.000018676 38 1 0.000085877 0.000062071 0.000197823 39 6 -0.000646472 0.000409520 -0.000131057 40 6 -0.000563753 0.000246527 0.000359849 41 6 0.000543661 -0.000411275 -0.000298745 42 6 0.000092767 -0.000083083 0.000661771 43 6 -0.000074940 -0.000029356 -0.000511783 44 6 0.000651687 -0.000382077 0.000124213 45 6 -0.000282977 0.000129080 0.000012857 46 6 -0.000166442 0.000079093 0.000440545 47 6 -0.000282592 0.000132189 -0.000404389 48 6 -0.000224365 0.000031202 0.000539222 49 1 -0.000192794 0.000068945 0.000107306 50 6 -0.000266848 0.000055691 -0.000614007 51 1 0.000014147 -0.000007971 -0.000225372 52 1 0.000150465 -0.000093428 -0.000062882 53 6 0.000323019 -0.000133868 0.000367532 54 1 0.000140917 -0.000087289 0.000022234 55 6 -0.000195646 0.000026298 -0.000581255 56 6 0.000148956 -0.000117718 -0.000405138 57 6 -0.000001685 0.000002502 0.000742219 58 1 0.000132768 -0.000069573 -0.000136236 59 6 -0.000107966 0.000053199 -0.000489917 60 6 0.000045738 -0.000024275 0.000386185 61 6 0.000204127 -0.000202717 -0.000627877 62 6 0.000381224 -0.000232371 0.000288476 63 1 -0.000145032 0.000048271 0.000102833 64 1 -0.000171610 0.000032485 0.000041946 65 6 -0.000394216 0.000219038 -0.000068853 66 6 -0.000299967 0.000221997 0.000387575 67 1 0.000091344 -0.000030881 0.000046054 68 1 0.000064123 -0.000028494 -0.000160659 69 1 -0.000077915 -0.000007092 0.000046707 70 1 -0.000095357 0.000030898 0.000005991 71 1 0.000089581 -0.000018186 -0.000125121 72 1 0.000093948 -0.000016611 0.000018327 73 6 0.000148558 0.000293896 0.000352442 74 1 0.000359056 0.000248649 0.000710396 75 6 -0.000167539 -0.000773072 -0.000226438 76 6 -0.000185980 -0.000042152 -0.000352374 77 6 0.000050240 0.000010893 -0.000139302 78 6 0.000132205 0.001315886 0.000206237 79 6 0.000075252 -0.000548669 0.000317465 80 6 0.000050733 0.000207924 0.000003488 81 6 -0.000163653 -0.000667860 -0.000554124 82 6 -0.000297309 -0.001076905 -0.000740954 83 6 -0.000034560 -0.000652319 -0.000323866 84 6 -0.000021258 0.000433971 -0.000036080 85 1 0.000147982 0.000167363 0.000139412 86 6 0.000095808 -0.001375088 0.000440429 87 1 0.000598529 0.000377161 0.001363970 88 1 -0.000272826 -0.000180994 -0.000796973 89 6 -0.000049959 0.000248176 -0.000276670 90 1 -0.000085837 0.000024601 -0.000309810 91 6 -0.000011417 -0.000982225 -0.000039563 92 6 0.000024869 0.000193015 -0.000611926 93 6 0.000148795 0.002315408 0.000043167 94 1 -0.000542332 -0.000433186 -0.001446135 95 6 0.000072590 -0.000310746 -0.000005995 96 6 -0.000531597 -0.002623194 -0.001033435 97 6 0.000977578 -0.000858974 0.002528901 98 6 0.000260624 0.000674693 0.000636475 99 1 -0.000012566 0.000076112 -0.000139164 100 1 0.000746399 0.000549101 0.001766683 101 6 -0.000082315 0.002264449 -0.000735248 102 6 -0.000182705 0.000203930 -0.000612661 103 1 0.000006790 0.000138467 -0.000027221 104 1 -0.000871179 -0.000676868 -0.002174754 105 1 0.000703926 0.001880264 0.001355511 106 1 0.000017397 0.000043877 -0.000041563 107 1 0.000133577 -0.000013535 0.000115396 108 1 0.000085018 0.000393790 0.000221342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623194 RMS 0.000485941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 DE= -3.62D-04 DEPred=-8.93D-04 R= 4.05D-01 Trust test= 4.05D-01 RLast= 8.36D-01 DXMaxT set to 3.00D+00 Eigenvalues --- -0.00004 -0.00001 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00006 0.00042 0.00048 0.00049 0.00082 Eigenvalues --- 0.00100 0.00100 0.00138 0.00298 0.00298 Eigenvalues --- 0.00299 0.00324 0.00326 0.00333 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01405 0.01435 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02468 0.02509 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02826 0.02887 0.02905 0.03756 0.03762 Eigenvalues --- 0.03764 0.03773 0.03776 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04592 0.04598 0.04598 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05874 0.05920 0.05940 0.06041 Eigenvalues --- 0.06043 0.06044 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06958 Eigenvalues --- 0.06963 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07633 0.07660 0.07669 0.07670 Eigenvalues --- 0.08553 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09476 0.09792 0.09871 0.10076 0.10174 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11237 0.11292 0.11316 0.11377 Eigenvalues --- 0.11381 0.11382 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12160 0.12178 Eigenvalues --- 0.12267 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14329 0.14685 0.14744 0.14944 Eigenvalues --- 0.14945 0.14947 0.14971 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22193 Eigenvalues --- 0.22289 0.22328 0.22968 0.22970 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28431 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33152 0.33169 0.33814 0.33838 Eigenvalues --- 0.33843 0.33961 0.34023 0.34328 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36003 0.37359 0.37694 Eigenvalues --- 0.37695 0.37697 0.37734 0.39072 0.40052 Eigenvalues --- 0.40694 0.40831 0.43045 0.43047 0.43048 Eigenvalues --- 0.45321 0.45368 0.45548 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54783 0.54884 0.54917 Eigenvalues --- 0.58209 0.58297 0.58575 0.63049 0.63052 Eigenvalues --- 0.63068 0.67308 0.67327 0.67390 0.71255 Eigenvalues --- 0.71302 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06028 1.12897 1.12916 1.12926 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21650 1.27468 1.27593 Eigenvalues --- 1.28025 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49844 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62554 1.62562 Eigenvalues --- 1.62571 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72675 1.72686 Eigenvalues --- 1.78182 1.78195 1.78210 RFO step: Lambda=-4.11021688D-04 EMin=-4.43815967D-05 Quartic linear search produced a step of -0.24037. TrRot= -0.000398 -0.000244 -0.001070 0.041477 -0.000355 -0.041401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.06294 0.00001 -0.00448 -0.00860 -0.01279 12.05015 Y1 -0.68215 0.00010 0.01403 -0.02925 -0.01452 -0.69667 Z1 -1.84593 -0.00005 -0.00080 0.04472 0.04712 -1.79881 X2 14.11660 0.00006 -0.00455 -0.00839 -0.01264 14.10395 Y2 -0.72502 -0.00005 0.01772 -0.03027 -0.01170 -0.73671 Z2 -1.88098 -0.00001 -0.00269 0.06642 0.06765 -1.81333 X3 10.83054 -0.00030 -0.00851 -0.00780 -0.01618 10.81436 Y3 1.64995 -0.00039 0.01159 -0.02856 -0.01637 1.63358 Z3 -1.87512 0.00010 0.00197 0.03046 0.03523 -1.83989 X4 10.73455 -0.00044 -0.00041 -0.00931 -0.00928 10.72527 Y4 -2.96058 0.00011 0.01194 -0.02935 -0.01681 -2.97739 Z4 -1.77724 0.00010 -0.00135 0.03335 0.03469 -1.74254 X5 8.08923 0.00057 -0.00837 -0.00840 -0.01665 8.07259 Y5 1.70690 -0.00014 0.00718 -0.02907 -0.02150 1.68541 Z5 -1.82998 -0.00015 0.00477 0.00342 0.01000 -1.81998 X6 12.15997 -0.00006 -0.01210 -0.00977 -0.02189 12.13808 Y6 3.95424 0.00054 0.01339 -0.02715 -0.01306 3.94118 Z6 -1.94674 -0.00004 0.00211 0.04285 0.04825 -1.89849 X7 11.96573 0.00012 0.00417 -0.01232 -0.00754 11.95819 Y7 -5.31905 -0.00041 0.01461 -0.03096 -0.01566 -5.33472 Z7 -1.75307 -0.00002 -0.00403 0.05135 0.05042 -1.70264 X8 7.99320 0.00052 -0.00031 -0.00972 -0.00960 7.98360 Y8 -2.90375 0.00025 0.00708 -0.02783 -0.02036 -2.92411 Z8 -1.72728 -0.00010 0.00092 0.00318 0.00582 -1.72146 X9 6.75828 -0.00018 -0.00437 -0.00886 -0.01295 6.74533 Y9 -0.57055 -0.00016 0.00489 -0.02831 -0.02313 -0.59368 Z9 -1.75454 0.00012 0.00409 -0.01112 -0.00572 -1.76026 X10 6.85636 -0.00011 -0.01190 -0.01018 -0.02213 6.83423 Y10 4.06624 0.00029 0.00529 -0.03095 -0.02536 4.04089 Z10 -1.86664 0.00014 0.00757 -0.00479 0.00419 -1.86245 X11 6.66397 -0.00003 0.00420 -0.01225 -0.00746 6.65651 Y11 -5.20888 -0.00059 0.00453 -0.02561 -0.02079 -5.22967 Z11 -1.65310 0.00010 -0.00041 -0.00923 -0.00843 -1.66153 X12 10.63759 -0.00015 0.00861 -0.01536 -0.00599 10.63160 Y12 -7.56972 0.00046 0.01226 -0.02981 -0.01696 -7.58668 Z12 -1.68478 0.00005 -0.00495 0.04089 0.03853 -1.64625 X13 14.01985 -0.00005 0.00413 -0.01244 -0.00769 14.01216 Y13 -5.36262 -0.00002 0.01880 -0.03455 -0.01490 -5.37752 Z13 -1.79133 -0.00001 -0.00542 0.07489 0.07329 -1.71803 X14 10.92615 0.00011 -0.01550 -0.01161 -0.02729 10.89886 Y14 6.25790 -0.00071 0.01124 -0.02767 -0.01581 6.24209 Z14 -1.98350 0.00004 0.00448 0.03386 0.04123 -1.94227 X15 14.21383 0.00007 -0.01216 -0.00937 -0.02155 14.19228 Y15 3.91169 -0.00007 0.01643 -0.02502 -0.00773 3.90397 Z15 -1.97733 -0.00002 0.00009 0.06109 0.06520 -1.91213 X16 4.70538 -0.00012 -0.00426 -0.00923 -0.01323 4.69214 Y16 -0.52537 0.00000 0.00122 -0.02766 -0.02631 -0.55168 Z16 -1.71095 0.00002 0.00603 -0.03340 -0.02679 -1.73774 X17 7.90127 0.00001 0.00864 -0.01530 -0.00591 7.89536 Y17 -7.51337 0.00041 0.00702 -0.02667 -0.01927 -7.53263 Z17 -1.63120 -0.00005 -0.00335 0.00923 0.00750 -1.62370 X18 4.61095 -0.00013 0.00423 -0.01250 -0.00769 4.60326 Y18 -5.16840 0.00010 0.00050 -0.02295 -0.02232 -5.19072 Z18 -1.60644 0.00002 0.00100 -0.03351 -0.03203 -1.63847 X19 11.87418 -0.00004 0.01355 -0.01970 -0.00522 11.86896 Y19 -9.96972 -0.00065 0.01500 -0.03188 -0.01620 -9.98593 Z19 -1.66304 0.00002 -0.00742 0.06106 0.05663 -1.60641 X20 8.19088 0.00018 -0.01539 -0.01193 -0.02751 8.16336 Y20 6.31250 -0.00030 0.00720 -0.02976 -0.02215 6.29035 Z20 -1.94444 -0.00012 0.00728 0.01109 0.02029 -1.92415 X21 12.26002 -0.00012 -0.01874 -0.01575 -0.03484 12.22518 Y21 8.60479 0.00061 0.01282 -0.02520 -0.01166 8.59313 Z21 -2.06057 -0.00002 0.00423 0.04732 0.05494 -2.00563 X22 4.80322 -0.00013 -0.01174 -0.01070 -0.02249 4.78073 Y22 4.11662 -0.00013 0.00210 -0.03303 -0.03079 4.08583 Z22 -1.82601 0.00001 0.00991 -0.02377 -0.01318 -1.83919 X23 6.56604 0.00016 0.01345 -0.01907 -0.00472 6.56132 Y23 -9.86025 -0.00046 0.00437 -0.02374 -0.01909 -9.87934 Z23 -1.55486 0.00006 -0.00496 -0.00130 -0.00515 -1.56001 X24 6.95513 0.00007 -0.01863 -0.01560 -0.03459 6.92054 Y24 8.71346 0.00044 0.00538 -0.03193 -0.02624 8.68722 Z24 -1.99000 0.00003 0.00924 0.00758 0.01834 -1.97166 X25 11.00248 0.00058 -0.02182 -0.01903 -0.04135 10.96113 Y25 10.84483 -0.00052 0.01091 -0.02673 -0.01520 10.82964 Z25 -2.10249 0.00006 0.00618 0.04229 0.05145 -2.05104 X26 10.52255 0.00048 0.01802 -0.02351 -0.00441 10.51814 Y26 -12.15473 0.00061 0.01243 -0.02964 -0.01663 -12.17137 Z26 -1.59354 0.00002 -0.00862 0.05079 0.04465 -1.54888 X27 13.92686 -0.00010 0.01352 -0.02003 -0.00556 13.92130 Y27 -10.00759 -0.00003 0.01942 -0.03671 -0.01645 -10.02404 Z27 -1.70389 -0.00002 -0.00829 0.08495 0.08039 -1.62350 X28 14.31220 0.00007 -0.01876 -0.01539 -0.03448 14.27772 Y28 8.55716 -0.00004 0.01537 -0.02058 -0.00434 8.55282 Z28 -2.08601 -0.00004 0.00237 0.06181 0.06830 -2.01771 X29 8.30827 -0.00056 -0.02175 -0.01946 -0.04171 8.26656 Y29 10.89993 -0.00002 0.00700 -0.02914 -0.02172 10.87820 Z29 -2.06766 0.00004 0.00873 0.02285 0.03360 -2.03406 X30 7.82895 -0.00074 0.01795 -0.02297 -0.00396 7.82500 Y30 -12.09896 0.00015 0.00706 -0.02586 -0.01843 -12.11739 Z30 -1.53696 0.00002 -0.00757 0.01933 0.01328 -1.52368 X31 4.51473 -0.00014 0.01341 -0.01914 -0.00484 4.50989 Y31 -9.81791 0.00011 0.00019 -0.02028 -0.01997 -9.83788 Z31 -1.50508 0.00004 -0.00399 -0.02621 -0.02981 -1.53489 X32 4.90151 -0.00005 -0.01842 -0.01599 -0.03477 4.86673 Y32 8.73759 -0.00014 0.00272 -0.03603 -0.03316 8.70444 Z32 -1.96233 0.00004 0.01119 -0.00787 0.00410 -1.95823 X33 12.03879 0.00008 -0.02466 -0.01900 -0.04426 11.99452 Y33 12.61373 -0.00010 0.01232 -0.02661 -0.01360 12.60013 Z33 -2.16117 -0.00004 0.00592 0.05231 0.06160 -2.09957 X34 11.49045 -0.00005 0.02165 -0.02579 -0.00293 11.48752 Y34 -13.96330 -0.00004 0.01443 -0.03107 -0.01599 -13.97929 Z34 -1.57934 0.00001 -0.01047 0.06635 0.05868 -1.52065 X35 7.35212 -0.00012 -0.02408 -0.02505 -0.04975 7.30237 Y35 12.71562 -0.00011 0.00572 -0.03195 -0.02589 12.68974 Z35 -2.10440 -0.00004 0.01037 0.01916 0.03123 -2.07316 X36 6.78561 0.00011 0.02171 -0.02623 -0.00335 6.78226 Y36 -13.86486 0.00026 0.00498 -0.02322 -0.01795 -13.88281 Z36 -1.47722 0.00004 -0.00883 0.01200 0.00430 -1.47292 X37 1.40685 0.00003 0.01719 -0.02588 -0.00909 1.39777 Y37 13.62030 -0.00008 0.00795 -0.01641 -0.00855 13.61174 Z37 -2.89109 0.00002 -0.00198 -0.01244 -0.01480 -2.90588 X38 3.06057 0.00009 0.01974 -0.02875 -0.00916 3.05142 Y38 12.50186 0.00006 0.01203 -0.02157 -0.00950 12.49236 Z38 -3.37239 0.00020 -0.00197 -0.01250 -0.01427 -3.38666 X39 0.87745 -0.00065 0.01459 -0.01948 -0.00623 0.87122 Y39 14.12983 0.00041 0.00478 -0.01290 -0.00829 14.12153 Z39 -0.35450 -0.00013 -0.00201 -0.01187 -0.01444 -0.36894 X40 -0.11818 -0.00056 0.01613 -0.02742 -0.01106 -0.12924 Y40 14.52441 0.00025 0.00554 -0.01360 -0.00824 14.51617 Z40 -4.84597 0.00036 -0.00209 -0.01070 -0.01369 -4.85966 X41 -1.33262 0.00054 0.01092 -0.01211 -0.00286 -1.33548 Y41 15.63283 -0.00041 -0.00092 -0.00263 -0.00390 15.62894 Z41 0.26446 -0.00030 -0.00212 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0.02849 -1.49973 Y101 6.41393 0.00226 -0.01044 0.04330 0.03255 6.44648 Z101 -2.63716 -0.00074 -0.00048 0.01064 0.00865 -2.62850 X102 -1.90132 -0.00018 -0.00027 -0.01608 -0.01485 -1.91618 Y102 -16.58557 0.00020 -0.00900 0.03437 0.02501 -16.56057 Z102 -1.77419 -0.00061 0.00234 -0.02435 -0.02400 -1.79820 X103 -3.09794 0.00001 0.00010 -0.10311 -0.10055 -3.19849 Y103 -14.46786 0.00014 -0.01001 0.03506 0.02464 -14.44321 Z103 -4.97884 -0.00003 0.00166 0.00215 0.00140 -4.97745 X104 -2.69981 -0.00087 -0.05065 -0.09391 -0.14326 -2.84307 Y104 4.11021 -0.00068 -0.01525 0.03934 0.02372 4.13393 Z104 -5.69981 -0.00217 0.00795 0.03530 0.04124 -5.65857 X105 -0.27004 0.00070 0.03436 0.17875 0.21182 -0.05822 Y105 8.30283 0.00188 -0.00539 0.04673 0.04109 8.34391 Z105 0.76819 0.00136 -0.00933 -0.01710 -0.02741 0.74078 X106 -0.57183 0.00002 -0.00372 0.07787 0.07454 -0.49728 Y106 -18.26762 0.00004 -0.00817 0.03313 0.02466 -18.24296 Z106 1.73003 -0.00004 0.00360 -0.05212 -0.05004 1.67999 X107 -1.84268 0.00013 -0.01083 0.01339 0.00282 -1.83987 Y107 8.17643 -0.00001 -0.01058 0.04373 0.03282 8.20925 Z107 -3.63862 0.00012 -0.00008 0.02060 0.01892 -3.61971 X108 -2.30116 0.00009 0.00539 -0.04041 -0.03309 -2.33425 Y108 -18.40227 0.00039 -0.00901 0.03546 0.02607 -18.37620 Z108 -2.64074 0.00022 0.00184 -0.02145 -0.02178 -2.66251 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.264456 0.001800 NO RMS Displacement 0.043941 0.001200 NO Predicted change in Energy=-5.773057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.704335 4.385377 -1.777417 2 1 0 2.875491 5.394334 -2.144030 3 6 0 1.394255 3.959602 -1.551358 4 6 0 3.801113 3.552654 -1.547844 5 6 0 1.166637 2.612625 -1.061693 6 6 0 0.283253 4.793562 -1.781535 7 6 0 5.125085 3.974580 -1.774349 8 6 0 3.572791 2.206049 -1.057595 9 6 0 2.262520 1.779452 -0.829960 10 6 0 -0.156872 2.187420 -0.835550 11 6 0 4.682527 1.370817 -0.826134 12 6 0 6.206712 3.143407 -1.544038 13 1 0 5.297660 4.983249 -2.141465 14 6 0 -1.011852 4.363219 -1.556613 15 1 0 0.452997 5.803101 -2.147744 16 1 0 2.090705 0.772326 -0.459432 17 6 0 5.978446 1.799795 -1.053994 18 1 0 4.512320 0.363500 -0.455368 19 6 0 7.552915 3.564066 -1.771897 20 6 0 -1.237214 3.018741 -1.068988 21 6 0 -2.145548 5.201229 -1.789050 22 1 0 -0.330221 1.180508 -0.464555 23 6 0 7.109325 0.958385 -0.819983 24 6 0 -2.582879 2.593879 -0.844032 25 6 0 -3.408889 4.753037 -1.561449 26 6 0 8.598044 2.726586 -1.535912 27 1 0 7.722855 4.572019 -2.139517 28 1 0 -1.974248 6.209955 -2.154230 29 6 0 -3.631451 3.428610 -1.081540 30 6 0 8.373084 1.404717 -1.052075 31 1 0 6.938021 -0.047475 -0.448473 32 1 0 -2.742151 1.582853 -0.478260 33 1 0 -4.260133 5.401060 -1.742942 34 1 0 9.615102 3.061534 -1.714969 35 1 0 -4.650446 3.094666 -0.908772 36 1 0 9.221077 0.752873 -0.867769 37 6 0 -5.598674 0.111086 -0.280799 38 1 0 -4.911266 0.753900 -0.824512 39 6 0 -5.803627 0.325979 1.084676 40 6 0 -6.260523 -0.902455 -0.977679 41 6 0 -6.728902 -0.534302 1.799856 42 6 0 -5.148792 1.353700 1.792996 43 6 0 -6.065284 -1.113363 -2.356371 44 6 0 -7.184769 -1.762406 -0.262176 45 6 0 -7.386638 -1.550309 1.103209 46 6 0 -6.934613 -0.312165 3.175197 47 6 0 -7.849515 -2.779777 -0.973279 48 6 0 -6.729454 -2.114027 -3.042956 49 1 0 -5.375963 -0.465489 -2.892865 50 6 0 -5.364582 1.560535 3.144767 51 1 0 -4.461800 2.007764 1.261641 52 1 0 -8.079271 -2.194099 1.640042 53 6 0 -7.648865 -2.975795 -2.328289 54 1 0 -8.541493 -3.426558 -0.439099 55 6 0 -6.541554 -2.330279 -4.442596 56 6 0 -6.284809 0.700136 3.858909 57 6 0 -4.708917 2.605713 3.865206 58 1 0 -7.626688 -0.957048 3.711632 59 6 0 -8.322020 -4.003913 -3.057045 60 6 0 -6.489759 0.933449 5.253410 61 6 0 -4.937931 2.789745 5.193023 62 6 0 -7.206750 -3.321894 -5.093445 63 1 0 -5.853425 -1.681196 -4.977177 64 1 0 -4.023023 3.252340 3.325013 65 6 0 -5.840715 1.940076 5.897553 66 6 0 -8.109820 -4.171992 -4.389769 67 1 0 -9.010436 -4.650925 -2.520464 68 1 0 -7.178565 0.286780 5.789876 69 1 0 -4.433830 3.588843 5.727162 70 1 0 -7.054162 -3.472982 -6.157311 71 1 0 -6.007092 2.104545 6.957442 72 1 0 -8.629014 -4.957971 -4.929130 73 6 0 4.156838 -1.443140 1.945621 74 1 0 4.259989 -0.717009 2.753430 75 6 0 2.886518 -1.700460 1.424123 76 6 0 5.298133 -2.091291 1.459403 77 6 0 2.749257 -2.667718 0.343070 78 6 0 1.731459 -1.048985 1.909078 79 6 0 6.582402 -1.834156 1.978432 80 6 0 5.160455 -3.059723 0.379950 81 6 0 3.890788 -3.316467 -0.141568 82 6 0 1.466360 -2.917555 -0.181404 83 6 0 6.315699 -3.707705 -0.105631 84 6 0 7.708900 -2.478098 1.490135 85 1 0 6.687116 -1.108190 2.785930 86 6 0 0.476053 -1.306266 1.384974 87 1 0 1.832716 -0.324825 2.719191 88 1 0 3.788186 -4.041707 -0.950217 89 6 0 7.570959 -3.445348 0.413938 90 1 0 6.213975 -4.433730 -0.913381 91 6 0 9.014425 -2.222156 2.011678 92 6 0 0.339500 -2.269143 0.303230 93 6 0 -0.700365 -0.650732 1.874037 94 1 0 1.362754 -3.641150 -0.991861 95 6 0 8.747020 -4.097722 -0.074469 96 6 0 -0.964822 -2.513530 -0.226917 97 6 0 -1.922673 -0.918874 1.338607 98 6 0 10.104648 -2.868550 1.513126 99 1 0 9.116549 -1.497334 2.818984 100 1 0 -0.597929 0.066410 2.688761 101 6 0 -2.056126 -1.862945 0.269685 102 6 0 9.968860 -3.820756 0.454360 103 1 0 8.642783 -4.822764 -0.881229 104 1 0 -1.065863 -3.234280 -1.039030 105 1 0 -2.808870 -0.419366 1.725169 106 1 0 11.089467 -2.664432 1.921078 107 1 0 -3.041388 -2.055107 -0.142631 108 1 0 10.852851 -4.324316 0.071942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0485181 0.0164349 0.0153636 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8301.2182705119 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21042841 A.U. after 12 cycles Convg = 0.9476D-08 -V/T = 2.0145 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000161609 0.000142094 -0.000055225 2 1 0.000132825 -0.000011479 -0.000017131 3 6 -0.000504572 -0.000427979 0.000113348 4 6 -0.000542913 0.000124453 0.000121203 5 6 0.000803179 -0.000174605 -0.000140211 6 6 0.000162945 0.000674493 -0.000041197 7 6 0.000123507 -0.000423303 -0.000030433 8 6 0.000722569 0.000241081 -0.000120962 9 6 -0.000406145 -0.000173105 0.000085704 10 6 -0.000328306 0.000398333 0.000060738 11 6 -0.000268352 -0.000720254 0.000090184 12 6 -0.000084081 0.000487249 0.000086899 13 1 0.000131127 0.000039843 -0.000024421 14 6 -0.000042454 -0.000755879 0.000062124 15 1 0.000067103 -0.000058096 -0.000018897 16 1 -0.000094823 -0.000027687 0.000022849 17 6 0.000107505 0.000473262 -0.000091010 18 1 -0.000163981 0.000072465 0.000043547 19 6 -0.000023303 -0.000501157 0.000001570 20 6 0.000255582 -0.000367638 -0.000078628 21 6 0.000013490 0.000726321 -0.000012528 22 1 -0.000028747 -0.000130244 -0.000010145 23 6 0.000025094 -0.000737452 0.000047471 24 6 -0.000087139 0.000421865 -0.000027400 25 6 0.000640739 -0.000495433 0.000027977 26 6 0.000695076 0.000343035 0.000031149 27 1 0.000154723 0.000045521 -0.000035109 28 1 0.000054876 -0.000048134 -0.000019428 29 6 -0.000428943 -0.000079255 -0.000016896 30 6 -0.000882296 0.000360038 0.000011197 31 1 -0.000233519 0.000088954 0.000060754 32 1 -0.000038382 -0.000169235 0.000009298 33 1 0.000080301 0.000072443 -0.000023893 34 1 -0.000104499 0.000029796 0.000011857 35 1 0.000160945 -0.000057634 -0.000051121 36 1 -0.000090624 -0.000046158 0.000038729 37 6 0.000114958 -0.000175777 -0.000133061 38 1 -0.000098137 0.000053141 0.000069979 39 6 -0.000808019 0.000554063 -0.000177570 40 6 -0.000583589 0.000313016 0.000376278 41 6 0.000624866 -0.000424798 -0.000399884 42 6 0.000194798 -0.000123304 0.000714939 43 6 -0.000009666 -0.000038685 -0.000545502 44 6 0.000738104 -0.000439663 0.000122259 45 6 -0.000292712 0.000158597 0.000035490 46 6 -0.000120170 0.000075133 0.000592467 47 6 -0.000304318 0.000153041 -0.000527302 48 6 -0.000225083 0.000040491 0.000611505 49 1 -0.000174100 0.000061920 0.000116077 50 6 -0.000319075 0.000103923 -0.000593384 51 1 -0.000125137 0.000063044 -0.000035903 52 1 0.000115083 -0.000080048 -0.000051689 53 6 0.000344555 -0.000137371 0.000457323 54 1 0.000121737 -0.000083167 0.000042930 55 6 -0.000189404 0.000041859 -0.000684833 56 6 0.000159864 -0.000108268 -0.000517266 57 6 0.000069243 -0.000045148 0.000656132 58 1 0.000100736 -0.000074609 -0.000116266 59 6 -0.000123374 0.000048983 -0.000619016 60 6 0.000110720 -0.000037218 0.000613016 61 6 0.000270665 -0.000227680 -0.000559344 62 6 0.000477787 -0.000296175 0.000341150 63 1 -0.000158316 0.000071814 0.000121235 64 1 -0.000132316 0.000027258 -0.000027953 65 6 -0.000519457 0.000299509 -0.000151558 66 6 -0.000365147 0.000260619 0.000463820 67 1 0.000107543 -0.000054006 0.000060205 68 1 0.000062376 -0.000049597 -0.000148045 69 1 -0.000092348 0.000017940 0.000043139 70 1 -0.000104203 0.000038532 -0.000010349 71 1 0.000087522 -0.000029767 -0.000025935 72 1 0.000122541 -0.000041845 0.000013569 73 6 -0.000170174 -0.001205808 0.000081792 74 1 -0.001076341 -0.000444460 -0.002672279 75 6 -0.000428057 0.000513684 -0.001644808 76 6 -0.000441719 0.001084044 -0.001610758 77 6 0.000567643 -0.000946075 0.001835741 78 6 -0.000260476 -0.000843631 -0.000032978 79 6 -0.000149632 -0.001648097 0.000025946 80 6 0.000624959 -0.000127752 0.001893260 81 6 0.000215534 0.001476170 0.000088186 82 6 0.000306312 0.002509841 0.000272989 83 6 0.000165411 0.000482799 0.000054123 84 6 -0.000350762 0.001448283 -0.001199187 85 1 -0.000979101 -0.000278294 -0.002489455 86 6 -0.000387986 0.000070001 -0.001349290 87 1 -0.001098564 -0.000593453 -0.002746075 88 1 0.001149572 0.000478953 0.002554702 89 6 0.000525968 0.000272578 0.001416439 90 1 0.001039315 0.000470705 0.002346954 91 6 -0.000065601 -0.002078793 -0.000307827 92 6 0.000393199 -0.001747606 0.001231263 93 6 -0.000240055 -0.000891613 -0.000114116 94 1 0.001214970 0.000478351 0.002711035 95 6 0.000050495 0.000070230 0.000054421 96 6 0.000441603 0.003287976 0.000679481 97 6 -0.000864961 0.000187379 -0.002011584 98 6 -0.000379047 0.001503149 -0.000858100 99 1 -0.000917289 -0.000196213 -0.002275295 100 1 -0.000992203 -0.000626150 -0.002603058 101 6 0.000259607 -0.002501402 0.000587331 102 6 0.000712697 0.000035165 0.001502669 103 1 0.000942261 0.000436352 0.002182962 104 1 0.001194213 0.000475800 0.002707424 105 1 -0.000640283 -0.001244327 -0.001374776 106 1 -0.000082246 -0.000165953 -0.000305087 107 1 0.000111894 0.000299418 0.000156072 108 1 0.000390200 0.000706470 0.000973269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287976 RMS 0.000744339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 DE= 1.55D-04 DEPred=-5.77D-04 R=-2.68D-01 Trust test=-2.68D-01 RLast= 7.91D-01 DXMaxT set to 1.50D+00 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56222. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.05015 0.00016 0.00719 0.00000 0.00719 12.05734 Y1 -0.69667 0.00014 0.00817 0.00000 0.00817 -0.68850 Z1 -1.79881 -0.00006 -0.02649 0.00000 -0.02649 -1.82530 X2 14.10395 0.00013 0.00711 0.00000 0.00711 14.11106 Y2 -0.73671 -0.00001 0.00658 0.00000 0.00658 -0.73014 Z2 -1.81333 -0.00002 -0.03804 0.00000 -0.03804 -1.85137 X3 10.81436 -0.00050 0.00909 0.00000 0.00909 10.82346 Y3 1.63358 -0.00043 0.00920 0.00000 0.00920 1.64278 Z3 -1.83989 0.00011 -0.01981 0.00000 -0.01981 -1.85970 X4 10.72527 -0.00054 0.00522 0.00000 0.00522 10.73048 Y4 -2.97739 0.00012 0.00945 0.00000 0.00945 -2.96794 Z4 -1.74254 0.00012 -0.01950 0.00000 -0.01950 -1.76205 X5 8.07259 0.00080 0.00936 0.00000 0.00936 8.08195 Y5 1.68541 -0.00017 0.01209 0.00000 0.01209 1.69749 Z5 -1.81998 -0.00014 -0.00562 0.00000 -0.00562 -1.82560 X6 12.13808 0.00016 0.01231 0.00000 0.01231 12.15039 Y6 3.94118 0.00067 0.00734 0.00000 0.00734 3.94852 Z6 -1.89849 -0.00004 -0.02713 0.00000 -0.02713 -1.92562 X7 11.95819 0.00012 0.00424 0.00000 0.00424 11.96243 Y7 -5.33472 -0.00042 0.00881 0.00000 0.00881 -5.32591 Z7 -1.70264 -0.00003 -0.02835 0.00000 -0.02835 -1.73099 X8 7.98360 0.00072 0.00539 0.00000 0.00539 7.98900 Y8 -2.92411 0.00024 0.01145 0.00000 0.01145 -2.91267 Z8 -1.72146 -0.00012 -0.00327 0.00000 -0.00327 -1.72473 X9 6.74533 -0.00041 0.00728 0.00000 0.00728 6.75261 Y9 -0.59368 -0.00017 0.01300 0.00000 0.01300 -0.58068 Z9 -1.76026 0.00009 0.00321 0.00000 0.00321 -1.75704 X10 6.83423 -0.00033 0.01244 0.00000 0.01244 6.84667 Y10 4.04089 0.00040 0.01426 0.00000 0.01426 4.05514 Z10 -1.86245 0.00006 -0.00236 0.00000 -0.00236 -1.86481 X11 6.65651 -0.00027 0.00419 0.00000 0.00419 6.66070 Y11 -5.22967 -0.00072 0.01169 0.00000 0.01169 -5.21798 Z11 -1.66153 0.00009 0.00474 0.00000 0.00474 -1.65679 X12 10.63160 -0.00008 0.00337 0.00000 0.00337 10.63497 Y12 -7.58668 0.00049 0.00953 0.00000 0.00953 -7.57715 Z12 -1.64625 0.00009 -0.02166 0.00000 -0.02166 -1.66791 X13 14.01216 0.00013 0.00432 0.00000 0.00432 14.01649 Y13 -5.37752 0.00004 0.00838 0.00000 0.00838 -5.36914 Z13 -1.71803 -0.00002 -0.04121 0.00000 -0.04121 -1.75924 X14 10.89886 -0.00004 0.01534 0.00000 0.01534 10.91420 Y14 6.24209 -0.00076 0.00889 0.00000 0.00889 6.25098 Z14 -1.94227 0.00006 -0.02318 0.00000 -0.02318 -1.96545 X15 14.19228 0.00007 0.01211 0.00000 0.01211 14.20439 Y15 3.90397 -0.00006 0.00434 0.00000 0.00434 3.90831 Z15 -1.91213 -0.00002 -0.03666 0.00000 -0.03666 -1.94879 X16 4.69214 -0.00009 0.00744 0.00000 0.00744 4.69958 Y16 -0.55168 -0.00003 0.01479 0.00000 0.01479 -0.53689 Z16 -1.73774 0.00002 0.01506 0.00000 0.01506 -1.72268 X17 7.89536 0.00011 0.00332 0.00000 0.00332 7.89868 Y17 -7.53263 0.00047 0.01083 0.00000 0.01083 -7.52180 Z17 -1.62370 -0.00009 -0.00422 0.00000 -0.00422 -1.62792 X18 4.60326 -0.00016 0.00433 0.00000 0.00433 4.60759 Y18 -5.19072 0.00007 0.01255 0.00000 0.01255 -5.17817 Z18 -1.63847 0.00004 0.01801 0.00000 0.01801 -1.62046 X19 11.86896 -0.00002 0.00294 0.00000 0.00294 11.87190 Y19 -9.98593 -0.00050 0.00911 0.00000 0.00911 -9.97682 Z19 -1.60641 0.00000 -0.03184 0.00000 -0.03184 -1.63825 X20 8.16336 0.00026 0.01547 0.00000 0.01547 8.17883 Y20 6.29035 -0.00037 0.01245 0.00000 0.01245 6.30280 Z20 -1.92415 -0.00008 -0.01141 0.00000 -0.01141 -1.93556 X21 12.22518 0.00001 0.01959 0.00000 0.01959 12.24477 Y21 8.59313 0.00073 0.00656 0.00000 0.00656 8.59969 Z21 -2.00563 -0.00001 -0.03089 0.00000 -0.03089 -2.03652 X22 4.78073 -0.00003 0.01264 0.00000 0.01264 4.79337 Y22 4.08583 -0.00013 0.01731 0.00000 0.01731 4.10314 Z22 -1.83919 -0.00001 0.00741 0.00000 0.00741 -1.83178 X23 6.56132 0.00003 0.00265 0.00000 0.00265 6.56397 Y23 -9.87934 -0.00074 0.01073 0.00000 0.01073 -9.86861 Z23 -1.56001 0.00005 0.00289 0.00000 0.00289 -1.55712 X24 6.92054 -0.00009 0.01945 0.00000 0.01945 6.93999 Y24 8.68722 0.00042 0.01475 0.00000 0.01475 8.70197 Z24 -1.97166 -0.00003 -0.01031 0.00000 -0.01031 -1.98197 X25 10.96113 0.00064 0.02325 0.00000 0.02325 10.98438 Y25 10.82964 -0.00050 0.00854 0.00000 0.00854 10.83818 Z25 -2.05104 0.00003 -0.02893 0.00000 -0.02893 -2.07996 X26 10.51814 0.00070 0.00248 0.00000 0.00248 10.52062 Y26 -12.17137 0.00034 0.00935 0.00000 0.00935 -12.16201 Z26 -1.54888 0.00003 -0.02511 0.00000 -0.02511 -1.57399 X27 13.92130 0.00015 0.00313 0.00000 0.00313 13.92443 Y27 -10.02404 0.00005 0.00925 0.00000 0.00925 -10.01479 Z27 -1.62350 -0.00004 -0.04519 0.00000 -0.04519 -1.66870 X28 14.27772 0.00005 0.01938 0.00000 0.01938 14.29710 Y28 8.55282 -0.00005 0.00244 0.00000 0.00244 8.55526 Z28 -2.01771 -0.00002 -0.03840 0.00000 -0.03840 -2.05611 X29 8.26656 -0.00043 0.02345 0.00000 0.02345 8.29001 Y29 10.87820 -0.00008 0.01221 0.00000 0.01221 10.89042 Z29 -2.03406 -0.00002 -0.01889 0.00000 -0.01889 -2.05295 X30 7.82500 -0.00088 0.00222 0.00000 0.00222 7.82722 Y30 -12.11739 0.00036 0.01036 0.00000 0.01036 -12.10703 Z30 -1.52368 0.00001 -0.00747 0.00000 -0.00747 -1.53115 X31 4.50989 -0.00023 0.00272 0.00000 0.00272 4.51261 Y31 -9.83788 0.00009 0.01123 0.00000 0.01123 -9.82665 Z31 -1.53489 0.00006 0.01676 0.00000 0.01676 -1.51813 X32 4.86673 -0.00004 0.01955 0.00000 0.01955 4.88628 Y32 8.70444 -0.00017 0.01864 0.00000 0.01864 8.72308 Z32 -1.95823 0.00001 -0.00230 0.00000 -0.00230 -1.96053 X33 11.99452 0.00008 0.02489 0.00000 0.02489 12.01941 Y33 12.60013 0.00007 0.00765 0.00000 0.00765 12.60778 Z33 -2.09957 -0.00002 -0.03463 0.00000 -0.03463 -2.13421 X34 11.48752 -0.00010 0.00165 0.00000 0.00165 11.48917 Y34 -13.97929 0.00003 0.00899 0.00000 0.00899 -13.97030 Z34 -1.52065 0.00001 -0.03299 0.00000 -0.03299 -1.55365 X35 7.30237 0.00016 0.02797 0.00000 0.02797 7.33034 Y35 12.68974 -0.00006 0.01455 0.00000 0.01455 12.70429 Z35 -2.07316 -0.00005 -0.01756 0.00000 -0.01756 -2.09072 X36 6.78226 -0.00009 0.00188 0.00000 0.00188 6.78414 Y36 -13.88281 -0.00005 0.01009 0.00000 0.01009 -13.87272 Z36 -1.47292 0.00004 -0.00242 0.00000 -0.00242 -1.47534 X37 1.39777 0.00011 0.00511 0.00000 0.00511 1.40287 Y37 13.61174 -0.00018 0.00481 0.00000 0.00481 13.61655 Z37 -2.90588 -0.00013 0.00832 0.00000 0.00832 -2.89757 X38 3.05142 -0.00010 0.00515 0.00000 0.00515 3.05656 Y38 12.49236 0.00005 0.00534 0.00000 0.00534 12.49770 Z38 -3.38666 0.00007 0.00802 0.00000 0.00802 -3.37863 X39 0.87122 -0.00081 0.00350 0.00000 0.00350 0.87472 Y39 14.12153 0.00055 0.00466 0.00000 0.00466 14.12619 Z39 -0.36894 -0.00018 0.00812 0.00000 0.00812 -0.36082 X40 -0.12924 -0.00058 0.00622 0.00000 0.00622 -0.12302 Y40 14.51617 0.00031 0.00463 0.00000 0.00463 14.52080 Z40 -4.85966 0.00038 0.00770 0.00000 0.00770 -4.85196 X41 -1.33548 0.00062 0.00161 0.00000 0.00161 -1.33387 Y41 15.62894 -0.00042 0.00219 0.00000 0.00219 15.63113 Z41 0.25149 -0.00040 0.00729 0.00000 0.00729 0.25878 X42 2.41426 0.00019 0.00448 0.00000 0.00448 2.41874 Y42 13.23490 -0.00012 0.00757 0.00000 0.00757 13.24247 Z42 1.61289 0.00071 0.00872 0.00000 0.00872 1.62161 X43 0.41004 -0.00001 0.01104 0.00000 0.01104 0.42108 Y43 14.02506 -0.00004 0.00771 0.00000 0.00771 14.03277 Z43 -7.41911 -0.00055 0.00813 0.00000 0.00813 -7.41098 X44 -2.33529 0.00074 0.00317 0.00000 0.00317 -2.33212 Y44 16.02177 -0.00044 0.00044 0.00000 0.00044 16.02221 Z44 -4.23831 0.00012 0.00641 0.00000 0.00641 -4.23190 X45 -2.86591 -0.00029 0.00081 0.00000 0.00081 -2.86510 Y45 16.52498 0.00016 -0.00065 0.00000 -0.00065 16.52433 Z45 -1.70279 0.00004 0.00636 0.00000 0.00636 -1.69644 X46 -1.85561 -0.00012 0.00070 0.00000 0.00070 -1.85491 Y46 16.14273 0.00008 0.00215 0.00000 0.00215 16.14489 Z46 2.81034 0.00059 0.00754 0.00000 0.00754 2.81788 X47 -3.86094 -0.00030 0.00286 0.00000 0.00286 -3.85808 Y47 16.92981 0.00015 -0.00274 0.00000 -0.00274 16.92707 Z47 -6.22019 -0.00053 0.00493 0.00000 0.00493 -6.21526 X48 -1.10127 -0.00023 0.01159 0.00000 0.01159 -1.08969 Y48 14.93809 0.00004 0.00574 0.00000 0.00574 14.94383 Z48 -9.34701 0.00061 0.00699 0.00000 0.00699 -9.34002 X49 2.06862 -0.00017 0.01428 0.00000 0.01428 2.08290 Y49 12.90393 0.00006 0.01180 0.00000 0.01180 12.91573 Z49 -7.88366 0.00012 0.00977 0.00000 0.00977 -7.87389 X50 1.87920 -0.00032 0.00498 0.00000 0.00498 1.88418 Y50 13.76189 0.00010 0.00960 0.00000 0.00960 13.77150 Z50 4.11896 -0.00059 0.00822 0.00000 0.00822 4.12718 X51 4.07994 -0.00013 0.00511 0.00000 0.00511 4.08505 Y51 12.12017 0.00006 0.00832 0.00000 0.00832 12.12849 Z51 1.16096 -0.00004 0.01030 0.00000 0.01030 1.17126 X52 -4.51836 0.00012 -0.00145 0.00000 -0.00145 -4.51981 Y52 17.65350 -0.00008 -0.00350 0.00000 -0.00350 17.65000 Z52 -1.23562 -0.00005 0.00552 0.00000 0.00552 -1.23010 X53 -3.30874 0.00034 0.00663 0.00000 0.00663 -3.30211 Y53 16.43409 -0.00014 -0.00089 0.00000 -0.00089 16.43320 Z53 -8.72758 0.00046 0.00539 0.00000 0.00539 -8.72219 X54 -5.51684 0.00012 -0.00035 0.00000 -0.00035 -5.51718 Y54 18.05611 -0.00008 -0.00688 0.00000 -0.00688 18.04923 Z54 -5.75948 0.00004 0.00363 0.00000 0.00363 -5.75585 X55 -0.56028 -0.00019 0.01665 0.00000 0.01665 -0.54362 Y55 14.45812 0.00004 0.00935 0.00000 0.00935 14.46747 Z55 -11.94811 -0.00068 0.00729 0.00000 0.00729 -11.94081 X56 -0.32573 0.00016 0.00258 0.00000 0.00258 -0.32315 Y56 15.25980 -0.00011 0.00607 0.00000 0.00607 15.26587 Z56 4.73818 -0.00052 0.00790 0.00000 0.00790 4.74608 X57 3.44571 0.00007 0.00863 0.00000 0.00863 3.45433 Y57 12.87941 -0.00005 0.01456 0.00000 0.01456 12.89397 Z57 6.13316 0.00066 0.00759 0.00000 0.00759 6.14076 X58 -3.50959 0.00010 -0.00141 0.00000 -0.00141 -3.51101 Y58 17.26988 -0.00007 -0.00075 0.00000 -0.00075 17.26913 Z58 3.27621 -0.00012 0.00724 0.00000 0.00724 3.28345 X59 -4.84454 -0.00012 0.00582 0.00000 0.00582 -4.83873 Y59 17.35384 0.00005 -0.00527 0.00000 -0.00527 17.34857 Z59 -10.74867 -0.00062 0.00385 0.00000 0.00385 -10.74482 X60 -0.83790 0.00011 0.00286 0.00000 0.00286 -0.83504 Y60 15.77636 -0.00004 0.00619 0.00000 0.00619 15.78255 Z60 7.33811 0.00061 0.00829 0.00000 0.00829 7.34640 X61 2.88189 0.00027 0.00934 0.00000 0.00934 2.89123 Y61 13.42326 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0.00000 -0.01103 18.46251 Z67 -10.28332 0.00006 0.00263 0.00000 0.00263 -10.28069 X68 -2.49419 0.00006 0.00052 0.00000 0.00052 -2.49367 Y68 16.89688 -0.00005 0.00249 0.00000 0.00249 16.89937 Z68 7.80342 -0.00015 0.00885 0.00000 0.00885 7.81227 X69 4.09071 -0.00009 0.01197 0.00000 0.01197 4.10268 Y69 12.74253 0.00002 0.02005 0.00000 0.02005 12.76258 Z69 10.09138 0.00004 0.00747 0.00000 0.00747 10.09885 X70 -1.64098 -0.00010 0.01944 0.00000 0.01944 -1.62154 Y70 14.99826 0.00004 0.00820 0.00000 0.00820 15.00646 Z70 -15.77453 -0.00001 0.00630 0.00000 0.00630 -15.76823 X71 0.29172 0.00009 0.00612 0.00000 0.00612 0.29784 Y71 15.29994 -0.00003 0.01054 0.00000 0.01054 15.31048 Z71 11.15857 -0.00003 0.00801 0.00000 0.00801 11.16658 X72 -5.44030 0.00012 0.00947 0.00000 0.00947 -5.43084 Y72 17.55834 -0.00004 -0.00623 0.00000 -0.00623 17.55211 Z72 -14.71172 0.00001 0.00321 0.00000 0.00321 -14.70851 X73 -0.17560 -0.00017 -0.05282 0.00000 -0.05282 -0.22842 Y73 -4.94560 -0.00121 -0.01516 0.00000 -0.01516 -4.96076 Z73 1.49135 0.00008 0.01850 0.00000 0.01850 1.50986 X74 0.62860 -0.00108 -0.09088 0.00000 -0.09088 0.53772 Y74 -4.88670 -0.00044 -0.01617 0.00000 -0.01617 -4.90287 Z74 3.38898 -0.00267 0.02791 0.00000 0.02791 3.41689 X75 -0.63732 -0.00043 -0.03522 0.00000 -0.03522 -0.67253 Y75 -2.67516 0.00051 -0.01571 0.00000 -0.01571 -2.69087 Z75 0.22557 -0.00164 0.01168 0.00000 0.01168 0.23726 X76 -0.71655 -0.00044 -0.02503 0.00000 -0.02503 -0.74158 Y76 -7.28878 0.00108 -0.01420 0.00000 -0.01420 -7.30298 Z76 0.39006 -0.00161 0.01409 0.00000 0.01409 0.40416 X77 -1.70541 0.00057 0.01734 0.00000 0.01734 -1.68807 Y77 -2.75412 -0.00095 -0.01388 0.00000 -0.01388 -2.76800 Z77 -2.31110 0.00184 -0.00053 0.00000 -0.00053 -2.31163 X78 -0.09332 -0.00026 -0.07205 0.00000 -0.07205 -0.16537 Y78 -0.30538 -0.00084 -0.01737 0.00000 -0.01737 -0.32275 Z78 1.32470 -0.00003 0.01757 0.00000 0.01757 1.34227 X79 -0.24996 -0.00015 -0.04306 0.00000 -0.04306 -0.29301 Y79 -9.58542 -0.00165 -0.01383 0.00000 -0.01383 -9.59926 Z79 1.65329 0.00003 0.02100 0.00000 0.02100 1.67429 X80 -1.78782 0.00062 0.01925 0.00000 0.01925 -1.76857 Y80 -7.36723 -0.00013 -0.01326 0.00000 -0.01326 -7.38049 Z80 -2.14453 0.00189 0.00346 0.00000 0.00346 -2.14106 X81 -2.24835 0.00022 0.04281 0.00000 0.04281 -2.20553 Y81 -5.09784 0.00148 -0.01290 0.00000 -0.01290 -5.11074 Z81 -3.40990 0.00009 -0.00432 0.00000 -0.00432 -3.41422 X82 -2.15537 0.00031 0.04108 0.00000 0.04108 -2.11429 Y82 -0.45814 0.00251 -0.01352 0.00000 -0.01352 -0.47167 Z82 -3.57939 0.00027 -0.00850 0.00000 -0.00850 -3.58789 X83 -2.32522 0.00017 0.03734 0.00000 0.03734 -2.28788 Y83 -9.73636 0.00048 -0.01314 0.00000 -0.01314 -9.74950 Z83 -3.24261 0.00005 0.00099 0.00000 0.00099 -3.24162 X84 -0.78607 -0.00035 -0.02328 0.00000 -0.02328 -0.80935 Y84 -11.89985 0.00145 -0.01355 0.00000 -0.01355 -11.91339 Z84 0.54877 -0.00120 0.01810 0.00000 0.01810 0.56688 X85 0.55456 -0.00098 -0.07482 0.00000 -0.07482 0.47974 Y85 -9.52950 -0.00028 -0.01400 0.00000 -0.01400 -9.54350 Z85 3.55049 -0.00249 0.02927 0.00000 0.02927 3.57976 X86 -0.54944 -0.00039 -0.05487 0.00000 -0.05487 -0.60431 Y86 1.93713 0.00007 -0.01807 0.00000 -0.01807 1.91906 Z86 0.05640 -0.00135 0.01068 0.00000 0.01068 0.06708 X87 0.70547 -0.00110 -0.11674 0.00000 -0.11674 0.58873 Y87 -0.24341 -0.00059 -0.01922 0.00000 -0.01922 -0.26263 Z87 3.22497 -0.00275 0.02814 0.00000 0.02814 3.25311 X88 -3.05030 0.00115 0.07991 0.00000 0.07991 -2.97039 Y88 -5.15754 0.00048 -0.01165 0.00000 -0.01165 -5.16919 Z88 -5.30841 0.00255 -0.01339 0.00000 -0.01339 -5.32180 X89 -1.85735 0.00053 0.01501 0.00000 0.01501 -1.84234 Y89 -11.97731 0.00027 -0.01339 0.00000 -0.01339 -11.99070 Z89 -1.97933 0.00142 0.00842 0.00000 0.00842 -1.97091 X90 -3.12889 0.00104 0.06827 0.00000 0.06827 -3.06062 Y90 -9.79789 0.00047 -0.01249 0.00000 -0.01249 -9.81038 Z90 -5.13988 0.00235 -0.00692 0.00000 -0.00692 -5.14680 X91 -0.31757 -0.00007 -0.04207 0.00000 -0.04207 -0.35964 Y91 -14.23639 -0.00208 -0.01342 0.00000 -0.01342 -14.24981 Z91 1.81876 -0.00031 0.02517 0.00000 0.02517 1.84392 X92 -1.60918 0.00039 0.00627 0.00000 0.00627 -1.60292 Y92 1.85809 -0.00175 -0.01542 0.00000 -0.01542 1.84268 Z92 -2.47873 0.00123 -0.00324 0.00000 -0.00324 -2.48197 X93 -0.00644 -0.00024 -0.09958 0.00000 -0.09958 -0.10602 Y93 4.34815 -0.00089 -0.02051 0.00000 -0.02051 4.32764 Z93 1.16231 -0.00011 0.01756 0.00000 0.01756 1.17988 X94 -2.95356 0.00121 0.08583 0.00000 0.08583 -2.86773 Y94 -0.51558 0.00048 -0.01177 0.00000 -0.01177 -0.52735 Z94 -5.48027 0.00271 -0.01899 0.00000 -0.01899 -5.49926 X95 -2.39528 0.00005 0.02907 0.00000 0.02907 -2.36620 Y95 -14.38671 0.00007 -0.01393 0.00000 -0.01393 -14.40064 Z95 -3.08219 0.00005 0.00654 0.00000 0.00654 -3.07566 X96 -2.05161 0.00044 0.02850 0.00000 0.02850 -2.02311 Y96 4.19539 0.00329 -0.01544 0.00000 -0.01544 4.17995 Z96 -3.75684 0.00068 -0.01138 0.00000 -0.01138 -3.76822 X97 -0.46598 -0.00086 -0.08260 0.00000 -0.08260 -0.54857 Y97 6.52516 0.00019 -0.02120 0.00000 -0.02120 6.50397 Z97 -0.12814 -0.00201 0.01035 0.00000 0.01035 -0.11780 X98 -0.86112 -0.00038 -0.02708 0.00000 -0.02708 -0.88820 Y98 -16.48432 0.00150 -0.01372 0.00000 -0.01372 -16.49805 Z98 0.68934 -0.00086 0.02303 0.00000 0.02303 0.71238 X99 0.48436 -0.00092 -0.06940 0.00000 -0.06940 0.41496 Y99 -14.17598 -0.00020 -0.01301 0.00000 -0.01301 -14.18899 Z99 3.71455 -0.00228 0.03253 0.00000 0.03253 3.74708 X100 0.77739 -0.00099 -0.14868 0.00000 -0.14868 0.62871 Y100 4.40607 -0.00063 -0.02277 0.00000 -0.02277 4.38329 Z100 3.06670 -0.00260 0.02899 0.00000 0.02899 3.09569 X101 -1.49973 0.00026 -0.01602 0.00000 -0.01602 -1.51575 Y101 6.44648 -0.00250 -0.01830 0.00000 -0.01830 6.42818 Z101 -2.62850 0.00059 -0.00487 0.00000 -0.00487 -2.63337 X102 -1.91618 0.00071 0.00835 0.00000 0.00835 -1.90783 Y102 -16.56057 0.00004 -0.01406 0.00000 -0.01406 -16.57463 Z102 -1.79820 0.00150 0.01350 0.00000 0.01350 -1.78470 X103 -3.19849 0.00094 0.05653 0.00000 0.05653 -3.14196 Y103 -14.44321 0.00044 -0.01385 0.00000 -0.01385 -14.45707 Z103 -4.97745 0.00218 -0.00079 0.00000 -0.00079 -4.97823 X104 -2.84307 0.00119 0.08055 0.00000 0.08055 -2.76253 Y104 4.13393 0.00048 -0.01333 0.00000 -0.01333 4.12059 Z104 -5.65857 0.00271 -0.02318 0.00000 -0.02318 -5.68176 X105 -0.05822 -0.00064 -0.11909 0.00000 -0.11909 -0.17731 Y105 8.34391 -0.00124 -0.02310 0.00000 -0.02310 8.32081 Z105 0.74078 -0.00137 0.01541 0.00000 0.01541 0.75619 X106 -0.49728 -0.00008 -0.04191 0.00000 -0.04191 -0.53919 Y106 -18.24296 -0.00017 -0.01386 0.00000 -0.01386 -18.25682 Z106 1.67999 -0.00031 0.02813 0.00000 0.02813 1.70812 X107 -1.83987 0.00011 -0.00158 0.00000 -0.00158 -1.84145 Y107 8.20925 0.00030 -0.01845 0.00000 -0.01845 8.19080 Z107 -3.61971 0.00016 -0.01064 0.00000 -0.01064 -3.63034 X108 -2.33425 0.00039 0.01860 0.00000 0.01860 -2.31565 Y108 -18.37620 0.00071 -0.01466 0.00000 -0.01466 -18.39085 Z108 -2.66251 0.00097 0.01224 0.00000 0.01224 -2.65027 Item Value Threshold Converged? Maximum Force 0.003288 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.148682 0.001800 NO RMS Displacement 0.024704 0.001200 NO Predicted change in Energy=-4.653146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.694768 4.404585 -1.750293 2 1 0 2.865203 5.415067 -2.113124 3 6 0 1.385014 3.977440 -1.525162 4 6 0 3.791899 3.571169 -1.524842 5 6 0 1.157924 2.628361 -1.041178 6 6 0 0.274035 4.812597 -1.751592 7 6 0 5.115327 3.994618 -1.751689 8 6 0 3.564643 2.222681 -1.039242 9 6 0 2.254420 1.794698 -0.812631 10 6 0 -0.165900 2.201880 -0.817853 11 6 0 4.675378 1.387219 -0.811560 12 6 0 6.197667 3.163177 -1.525831 13 1 0 5.286535 5.004776 -2.115695 14 6 0 -1.021031 4.381057 -1.529197 15 1 0 0.443863 5.823819 -2.113003 16 1 0 2.083237 0.786115 -0.445729 17 6 0 5.970859 1.817719 -1.039772 18 1 0 4.506343 0.378590 -0.443717 19 6 0 7.543199 3.585464 -1.754803 20 6 0 -1.246330 3.034087 -1.048404 21 6 0 -2.154404 5.220670 -1.758223 22 1 0 -0.339356 1.193284 -0.451513 23 6 0 7.102926 0.976163 -0.810146 24 6 0 -2.592398 2.608032 -0.827499 25 6 0 -3.417948 4.771307 -1.534415 26 6 0 8.589334 2.747800 -1.523381 27 1 0 7.711463 4.594925 -2.119579 28 1 0 -1.982354 6.231311 -2.117616 29 6 0 -3.640586 3.444221 -1.062031 30 6 0 8.365952 1.424048 -1.043194 31 1 0 6.933002 -0.030979 -0.441240 32 1 0 -2.752286 1.595112 -0.467275 33 1 0 -4.269525 5.419914 -1.712853 34 1 0 9.605844 3.083754 -1.703132 35 1 0 -4.660056 3.110231 -0.892443 36 1 0 9.214961 0.772029 -0.862547 37 6 0 -5.600644 0.111994 -0.276019 38 1 0 -4.914242 0.760675 -0.813802 39 6 0 -5.805774 0.312872 1.091614 40 6 0 -6.261322 -0.895159 -0.982940 41 6 0 -6.728967 -0.556408 1.798534 42 6 0 -5.153401 1.335341 1.809787 43 6 0 -6.067199 -1.090061 -2.364142 44 6 0 -7.182691 -1.764898 -0.275755 45 6 0 -7.384291 -1.567242 1.091954 46 6 0 -6.934850 -0.347952 3.176212 47 6 0 -7.844829 -2.776843 -0.997166 48 6 0 -6.729336 -2.084951 -3.060838 49 1 0 -5.380437 -0.434190 -2.894186 50 6 0 -5.370355 1.529451 3.163163 51 1 0 -4.467419 1.995778 1.285311 52 1 0 -8.074912 -2.218316 1.622626 53 6 0 -7.644744 -2.957694 -2.354372 54 1 0 -8.534210 -3.431533 -0.469263 55 6 0 -6.542816 -2.284865 -4.463136 56 6 0 -6.287964 0.659817 3.869366 57 6 0 -4.718091 2.570551 3.892576 58 1 0 -7.624857 -0.999960 3.706716 59 6 0 -8.314699 -3.980582 -3.093497 60 6 0 -6.493088 0.879889 5.266181 61 6 0 -4.947644 2.742170 5.221982 62 6 0 -7.205020 -3.271838 -5.123860 63 1 0 -5.858067 -1.627149 -4.991416 64 1 0 -4.034622 3.224118 3.357632 65 6 0 -5.847229 1.882856 5.919084 66 6 0 -8.103538 -4.133343 -4.428173 67 1 0 -8.999734 -4.636118 -2.563018 68 1 0 -7.179384 0.226068 5.797160 69 1 0 -4.446543 3.538353 5.763201 70 1 0 -7.053576 -3.410672 -6.189566 71 1 0 -6.013581 2.037207 6.980580 72 1 0 -8.620076 -4.915542 -4.975479 73 6 0 4.163276 -1.481625 1.949632 74 1 0 4.263845 -0.780470 2.775451 75 6 0 2.894497 -1.727778 1.419378 76 6 0 5.306573 -2.110805 1.450299 77 6 0 2.760572 -2.660708 0.314180 78 6 0 1.737200 -1.099573 1.919752 79 6 0 6.589374 -1.865007 1.978193 80 6 0 5.172159 -3.048836 0.348877 81 6 0 3.903952 -3.291545 -0.182874 82 6 0 1.479134 -2.896438 -0.220584 83 6 0 6.329211 -3.682396 -0.147208 84 6 0 7.717694 -2.493753 1.478933 85 1 0 6.691477 -1.161007 2.802073 86 6 0 0.483374 -1.345882 1.386925 87 1 0 1.835872 -0.403574 2.749554 88 1 0 3.803749 -3.992202 -1.009193 89 6 0 7.583024 -3.433509 0.382260 90 1 0 6.229799 -4.386758 -0.971019 91 6 0 9.021824 -2.249521 2.009533 92 6 0 0.350283 -2.270386 0.278774 93 6 0 -0.695413 -0.717483 1.893272 94 1 0 1.378168 -3.591836 -1.050701 95 6 0 8.760975 -4.073362 -0.115727 96 6 0 -0.952504 -2.501445 -0.261444 97 6 0 -1.916163 -0.974661 1.348883 98 6 0 10.113864 -2.882950 1.501183 99 1 0 9.121326 -1.544574 2.832013 100 1 0 -0.595622 -0.030623 2.728795 101 6 0 -2.045954 -1.877971 0.252166 102 6 0 9.981389 -3.809262 0.422638 103 1 0 8.659117 -4.778427 -0.937654 104 1 0 -1.050613 -3.190548 -1.095082 105 1 0 -2.804325 -0.497185 1.748935 106 1 0 11.097688 -2.688188 1.916066 107 1 0 -3.030137 -2.061071 -0.167239 108 1 0 10.866893 -4.303413 0.033028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0484172 0.0164178 0.0153559 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8297.4543300683 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21073837 A.U. after 11 cycles Convg = 0.8285D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000077730 0.000118866 -0.000050440 2 1 0.000100923 -0.000035600 -0.000012636 3 6 -0.000385166 -0.000406551 0.000103151 4 6 -0.000479093 0.000118099 0.000107597 5 6 0.000663226 -0.000153424 -0.000144971 6 6 0.000037844 0.000602110 -0.000043417 7 6 0.000121088 -0.000413631 -0.000026631 8 6 0.000603214 0.000248395 -0.000107146 9 6 -0.000282329 -0.000167960 0.000104477 10 6 -0.000204723 0.000334436 0.000105230 11 6 -0.000137195 -0.000645539 0.000097010 12 6 -0.000115726 0.000471259 0.000068547 13 1 0.000042088 0.000004241 -0.000019133 14 6 0.000045211 -0.000731746 0.000052119 15 1 0.000077797 -0.000067214 -0.000018345 16 1 -0.000120170 -0.000015043 0.000020598 17 6 0.000048207 0.000435107 -0.000068654 18 1 -0.000161347 0.000087353 0.000034190 19 6 -0.000033836 -0.000584845 0.000013055 20 6 0.000210484 -0.000327053 -0.000101697 21 6 -0.000059881 0.000665430 -0.000017807 22 1 -0.000097826 -0.000132966 0.000006399 23 6 0.000100154 -0.000578780 0.000053045 24 6 -0.000002252 0.000429654 0.000004642 25 6 0.000611747 -0.000507706 0.000043986 26 6 0.000583252 0.000494954 0.000022724 27 1 0.000024627 0.000003988 -0.000030197 28 1 0.000071237 -0.000043518 -0.000028630 29 6 -0.000502909 -0.000039935 0.000015489 30 6 -0.000813160 0.000235881 0.000018274 31 1 -0.000196072 0.000100105 0.000049266 32 1 -0.000058117 -0.000153147 0.000030569 33 1 0.000084340 -0.000023246 -0.000031202 34 1 -0.000071435 -0.000014534 0.000009979 35 1 0.000002085 -0.000085511 -0.000042506 36 1 0.000018550 0.000125933 0.000038956 37 6 0.000069572 -0.000121989 -0.000049363 38 1 0.000006445 0.000059098 0.000142215 39 6 -0.000719067 0.000473129 -0.000151390 40 6 -0.000573566 0.000276102 0.000367400 41 6 0.000580305 -0.000417376 -0.000342045 42 6 0.000139464 -0.000101678 0.000684634 43 6 -0.000046588 -0.000033825 -0.000527849 44 6 0.000690604 -0.000407879 0.000123992 45 6 -0.000287170 0.000142515 0.000023142 46 6 -0.000146497 0.000078105 0.000506787 47 6 -0.000291936 0.000141865 -0.000457081 48 6 -0.000225164 0.000035407 0.000570644 49 1 -0.000182878 0.000064800 0.000110374 50 6 -0.000291926 0.000077752 -0.000605787 51 1 -0.000045430 0.000022778 -0.000142473 52 1 0.000134106 -0.000087125 -0.000057859 53 6 0.000333010 -0.000135820 0.000407593 54 1 0.000130810 -0.000084411 0.000031697 55 6 -0.000192717 0.000032449 -0.000626908 56 6 0.000154796 -0.000113999 -0.000453530 57 6 0.000030196 -0.000018983 0.000705760 58 1 0.000117940 -0.000071338 -0.000127584 59 6 -0.000114462 0.000051781 -0.000545178 60 6 0.000073245 -0.000028979 0.000484100 61 6 0.000233739 -0.000214338 -0.000598665 62 6 0.000424626 -0.000260596 0.000310144 63 1 -0.000147848 0.000056445 0.000109765 64 1 -0.000153455 0.000029582 0.000011481 65 6 -0.000448019 0.000253376 -0.000103405 66 6 -0.000330610 0.000240621 0.000420918 67 1 0.000095474 -0.000038976 0.000052940 68 1 0.000062261 -0.000036985 -0.000155113 69 1 -0.000082904 0.000003135 0.000046435 70 1 -0.000098467 0.000033606 -0.000002352 71 1 0.000088770 -0.000023218 -0.000081716 72 1 0.000105490 -0.000027041 0.000015723 73 6 0.000013019 -0.000374585 0.000243254 74 1 -0.000204260 -0.000049964 -0.000699527 75 6 -0.000269617 -0.000204191 -0.000826798 76 6 -0.000287101 0.000459212 -0.000885088 77 6 0.000247532 -0.000409759 0.000698193 78 6 -0.000033496 0.000365538 0.000109967 79 6 -0.000020067 -0.001042466 0.000198617 80 6 0.000279097 0.000052800 0.000810480 81 6 -0.000008736 0.000268738 -0.000288846 82 6 -0.000051981 0.000472581 -0.000311943 83 6 0.000046145 -0.000146305 -0.000173241 84 6 -0.000149858 0.000883559 -0.000525383 85 1 -0.000300792 -0.000027201 -0.000959801 86 6 -0.000092803 -0.000739765 -0.000313391 87 1 -0.000054020 -0.000036575 -0.000339020 88 1 0.000290293 0.000106002 0.000601106 89 6 0.000182498 0.000247818 0.000447393 90 1 0.000365766 0.000220932 0.000803675 91 6 -0.000033205 -0.001469011 -0.000149113 92 6 0.000153746 -0.000645942 0.000156934 93 6 -0.000011931 0.000916192 -0.000026724 94 1 0.000139749 -0.000041447 0.000274896 95 6 0.000058479 -0.000125533 0.000007193 96 6 -0.000140370 -0.000095758 -0.000291113 97 6 0.000263581 -0.000398928 0.000634111 98 6 0.000005949 0.001039959 0.000016313 99 1 -0.000377136 -0.000044450 -0.001033432 100 1 0.000092700 0.000052858 -0.000025438 101 6 0.000026204 0.000215991 -0.000239472 102 6 0.000183845 0.000112637 0.000290721 103 1 0.000384487 0.000270981 0.000899667 104 1 -0.000085027 -0.000186992 -0.000171356 105 1 0.000186774 0.000558978 0.000203481 106 1 -0.000018380 -0.000057701 -0.000141001 107 1 0.000113393 0.000127305 0.000107996 108 1 0.000210808 0.000528638 0.000543353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469011 RMS 0.000332306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 Eigenvalues --- -0.00012 -0.00002 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00005 Eigenvalues --- 0.00042 0.00047 0.00048 0.00082 0.00090 Eigenvalues --- 0.00100 0.00123 0.00167 0.00298 0.00298 Eigenvalues --- 0.00299 0.00324 0.00326 0.00335 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01435 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02468 0.02508 Eigenvalues --- 0.02523 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02826 0.02887 0.02905 0.03756 0.03762 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04070 0.04592 0.04598 0.04608 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05874 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06046 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07634 0.07661 0.07669 0.07671 Eigenvalues --- 0.08553 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09476 0.09792 0.09871 0.10077 0.10174 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11236 0.11291 0.11316 0.11377 Eigenvalues --- 0.11381 0.11383 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12175 0.12199 Eigenvalues --- 0.12285 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14686 0.14745 0.14944 Eigenvalues --- 0.14945 0.14947 0.14973 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22193 Eigenvalues --- 0.22288 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28431 0.28452 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33152 0.33169 0.33814 0.33838 Eigenvalues --- 0.33843 0.33961 0.34023 0.34328 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36003 0.37359 0.37694 Eigenvalues --- 0.37695 0.37697 0.37735 0.39071 0.40052 Eigenvalues --- 0.40694 0.40830 0.43045 0.43047 0.43048 Eigenvalues --- 0.45321 0.45369 0.45548 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54783 0.54884 0.54917 Eigenvalues --- 0.58209 0.58297 0.58575 0.63049 0.63052 Eigenvalues --- 0.63068 0.67308 0.67327 0.67390 0.71255 Eigenvalues --- 0.71302 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06029 1.12897 1.12916 1.12926 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21650 1.27468 1.27593 Eigenvalues --- 1.28024 1.29549 1.29558 1.29572 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47337 1.49830 Eigenvalues --- 1.49845 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72676 1.72686 Eigenvalues --- 1.78182 1.78195 1.78211 RFO step: Lambda=-4.16334070D-04 EMin=-1.22656025D-04 Quartic linear search produced a step of -0.00710. TrRot= 0.000222 0.000005 0.000664 0.363006 0.000233 -0.362949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.05734 0.00008 0.00004 -0.02575 -0.02583 12.03151 Y1 -0.68850 0.00012 0.00005 -0.06940 -0.06881 -0.75731 Z1 -1.82530 -0.00005 -0.00015 0.04699 0.04495 -1.78035 X2 14.11106 0.00010 0.00004 -0.02537 -0.02545 14.08561 Y2 -0.73014 -0.00004 0.00004 -0.07195 -0.07125 -0.80138 Z2 -1.85137 -0.00001 -0.00021 0.07237 0.06983 -1.78154 X3 10.82346 -0.00039 0.00005 -0.02273 -0.02295 10.80051 Y3 1.64278 -0.00041 0.00005 -0.06740 -0.06687 1.57591 Z3 -1.85970 0.00010 -0.00011 0.02951 0.02759 -1.83211 X4 10.73048 -0.00048 0.00003 -0.02845 -0.02840 10.70208 Y4 -2.96794 0.00012 0.00005 -0.06869 -0.06816 -3.03610 Z4 -1.76205 0.00011 -0.00011 0.03511 0.03359 -1.72846 X5 8.08195 0.00066 0.00005 -0.02360 -0.02382 8.05813 Y5 1.69749 -0.00015 0.00007 -0.06559 -0.06521 1.63229 Z5 -1.82560 -0.00014 -0.00003 -0.00285 -0.00410 -1.82970 X6 12.15039 0.00004 0.00007 -0.02268 -0.02302 12.12737 Y6 3.94852 0.00060 0.00004 -0.06697 -0.06638 3.88214 Z6 -1.92562 -0.00004 -0.00015 0.04451 0.04206 -1.88355 X7 11.96243 0.00012 0.00002 -0.03372 -0.03353 11.92890 Y7 -5.32591 -0.00041 0.00005 -0.07141 -0.07081 -5.39672 Z7 -1.73099 -0.00003 -0.00016 0.05748 0.05584 -1.67515 X8 7.98900 0.00060 0.00003 -0.02925 -0.02920 7.95980 Y8 -2.91267 0.00025 0.00006 -0.06500 -0.06462 -2.97729 Z8 -1.72473 -0.00011 -0.00002 0.00069 -0.00015 -1.72488 X9 6.75261 -0.00028 0.00004 -0.02611 -0.02620 6.72641 Y9 -0.58068 -0.00017 0.00007 -0.06402 -0.06371 -0.64438 Z9 -1.75704 0.00010 0.00002 -0.01797 -0.01869 -1.77574 X10 6.84667 -0.00020 0.00007 -0.02304 -0.02338 6.82329 Y10 4.05514 0.00033 0.00008 -0.06612 -0.06580 3.98935 Z10 -1.86481 0.00011 -0.00001 -0.01504 -0.01620 -1.88101 X11 6.66070 -0.00014 0.00002 -0.03400 -0.03382 6.62688 Y11 -5.21798 -0.00065 0.00006 -0.06178 -0.06147 -5.27945 Z11 -1.65679 0.00010 0.00003 -0.01056 -0.01087 -1.66766 X12 10.63497 -0.00012 0.00002 -0.03884 -0.03851 10.59646 Y12 -7.57715 0.00047 0.00005 -0.06945 -0.06892 -7.64606 Z12 -1.66791 0.00007 -0.00012 0.04827 0.04714 -1.62077 X13 14.01649 0.00004 0.00002 -0.03350 -0.03331 13.98318 Y13 -5.36914 0.00000 0.00005 -0.07682 -0.07610 -5.44524 Z13 -1.75924 -0.00002 -0.00023 0.08409 0.08194 -1.67730 X14 10.91420 0.00005 0.00008 -0.02239 -0.02285 10.89135 Y14 6.25098 -0.00073 0.00005 -0.06612 -0.06560 6.18538 Z14 -1.96545 0.00005 -0.00013 0.03281 0.03047 -1.93498 X15 14.20439 0.00008 0.00007 -0.02222 -0.02256 14.18184 Y15 3.90831 -0.00007 0.00002 -0.06619 -0.06551 3.84280 Z15 -1.94879 -0.00002 -0.00020 0.06761 0.06467 -1.88412 X16 4.69958 -0.00012 0.00004 -0.02648 -0.02657 4.67302 Y16 -0.53689 -0.00002 0.00008 -0.06166 -0.06145 -0.59835 Z16 -1.72268 0.00002 0.00008 -0.04340 -0.04362 -1.76630 X17 7.89868 0.00005 0.00002 -0.03914 -0.03881 7.85987 Y17 -7.52180 0.00044 0.00006 -0.06425 -0.06387 -7.58567 Z17 -1.62792 -0.00007 -0.00002 0.01291 0.01247 -1.61545 X18 4.60759 -0.00016 0.00002 -0.03436 -0.03418 4.57341 Y18 -5.17817 0.00009 0.00007 -0.05764 -0.05744 -5.23561 Z18 -1.62046 0.00003 0.00010 -0.03722 -0.03702 -1.65749 X19 11.87190 -0.00003 0.00002 -0.04537 -0.04490 11.82700 Y19 -9.97682 -0.00058 0.00005 -0.07253 -0.07193 -10.04874 Z19 -1.63825 0.00001 -0.00018 0.07399 0.07274 -1.56551 X20 8.17883 0.00021 0.00009 -0.02279 -0.02326 8.15557 Y20 6.30280 -0.00033 0.00007 -0.06579 -0.06541 6.23740 Z20 -1.93556 -0.00010 -0.00006 0.00334 0.00165 -1.93391 X21 12.24477 -0.00006 0.00011 -0.02425 -0.02485 12.21992 Y21 8.59969 0.00067 0.00004 -0.06484 -0.06426 8.53542 Z21 -2.03652 -0.00002 -0.00017 0.05040 0.04754 -1.98898 X22 4.79337 -0.00010 0.00007 -0.02343 -0.02378 4.76959 Y22 4.10314 -0.00013 0.00010 -0.06613 -0.06591 4.03723 Z22 -1.83178 0.00001 0.00004 -0.03848 -0.03915 -1.87093 X23 6.56397 0.00010 0.00001 -0.04541 -0.04494 6.51903 Y23 -9.86861 -0.00058 0.00006 -0.06022 -0.05991 -9.92852 Z23 -1.55712 0.00005 0.00002 0.00490 0.00499 -1.55213 X24 6.93999 0.00000 0.00011 -0.02408 -0.02468 6.91531 Y24 8.70197 0.00043 0.00008 -0.06682 -0.06650 8.63548 Z24 -1.98197 0.00000 -0.00006 -0.00399 -0.00560 -1.98757 X25 10.98438 0.00061 0.00013 -0.02551 -0.02622 10.95816 Y25 10.83818 -0.00051 0.00005 -0.06497 -0.06446 10.77372 Z25 -2.07996 0.00004 -0.00016 0.04240 0.03964 -2.04033 X26 10.52062 0.00058 0.00001 -0.05153 -0.05092 10.46970 Y26 -12.16201 0.00049 0.00005 -0.06946 -0.06893 -12.23094 Z26 -1.57399 0.00002 -0.00014 0.06618 0.06544 -1.50855 X27 13.92443 0.00002 0.00002 -0.04528 -0.04480 13.87962 Y27 -10.01479 0.00000 0.00005 -0.07926 -0.07854 -10.09333 Z27 -1.66870 -0.00003 -0.00025 0.10060 0.09883 -1.56987 X28 14.29710 0.00007 0.00011 -0.02386 -0.02445 14.27266 Y28 8.55526 -0.00004 0.00001 -0.06177 -0.06110 8.49416 Z28 -2.05611 -0.00003 -0.00021 0.07099 0.06764 -1.98847 X29 8.29001 -0.00050 0.00013 -0.02568 -0.02639 8.26362 Y29 10.89042 -0.00004 0.00007 -0.06512 -0.06474 10.82568 Z29 -2.05295 0.00002 -0.00010 0.01533 0.01320 -2.03975 X30 7.82722 -0.00081 0.00001 -0.05130 -0.05069 7.77653 Y30 -12.10703 0.00024 0.00006 -0.06363 -0.06325 -12.17028 Z30 -1.53115 0.00002 -0.00004 0.03126 0.03120 -1.49995 X31 4.51261 -0.00020 0.00002 -0.04570 -0.04523 4.46739 Y31 -9.82665 0.00010 0.00006 -0.05526 -0.05507 -9.88172 Z31 -1.51813 0.00005 0.00009 -0.02223 -0.02163 -1.53976 X32 4.88628 -0.00006 0.00011 -0.02443 -0.02503 4.86125 Y32 8.72308 -0.00015 0.00010 -0.06882 -0.06860 8.65448 Z32 -1.96053 0.00003 -0.00001 -0.02518 -0.02630 -1.98683 X33 12.01941 0.00008 0.00014 -0.02401 -0.02482 11.99459 Y33 12.60778 -0.00002 0.00004 -0.06548 -0.06492 12.54286 Z33 -2.13421 -0.00003 -0.00019 0.05621 0.05304 -2.08117 X34 11.48917 -0.00007 0.00001 -0.05516 -0.05444 11.43472 Y34 -13.97030 -0.00001 0.00005 -0.07152 -0.07093 -14.04123 Z34 -1.55365 0.00001 -0.00018 0.08658 0.08574 -1.46791 X35 7.33034 0.00000 0.00015 -0.02910 -0.02990 7.30044 Y35 12.70429 -0.00009 0.00008 -0.06677 -0.06644 12.63785 Z35 -2.09072 -0.00004 -0.00010 0.00951 0.00744 -2.08328 X36 6.78414 0.00002 0.00001 -0.05696 -0.05624 6.72790 Y36 -13.87272 0.00013 0.00006 -0.06023 -0.05991 -13.93262 Z36 -1.47534 0.00004 -0.00001 0.02629 0.02663 -1.44871 X37 1.40287 0.00007 0.00003 -0.05385 -0.05502 1.34786 Y37 13.61655 -0.00012 0.00003 -0.03910 -0.03923 13.57732 Z37 -2.89757 -0.00005 0.00005 -0.02751 -0.02822 -2.92578 X38 3.05656 0.00001 0.00003 -0.06812 -0.06933 2.98724 Y38 12.49770 0.00006 0.00003 -0.05767 -0.05775 12.43995 Z38 -3.37863 0.00014 0.00004 -0.03717 -0.03813 -3.41677 X39 0.87472 -0.00072 0.00002 -0.02894 -0.02959 0.84513 Y39 14.12619 0.00047 0.00003 -0.02935 -0.02930 14.09689 Z39 -0.36082 -0.00015 0.00004 -0.02380 -0.02443 -0.38526 X40 -0.12302 -0.00057 0.00003 -0.05967 -0.06130 -0.18432 Y40 14.52080 0.00028 0.00003 -0.02606 -0.02644 14.49436 Z40 -4.85196 0.00037 0.00004 -0.01762 -0.01807 -4.87003 X41 -1.33387 0.00058 0.00001 -0.00798 -0.00859 -1.34247 Y41 15.63113 -0.00042 0.00001 -0.00292 -0.00296 15.62816 Z41 0.25878 -0.00034 0.00004 -0.00954 -0.00984 0.24894 X42 2.41874 0.00014 0.00002 -0.02651 -0.02668 2.39206 Y42 13.24247 -0.00010 0.00004 -0.04642 -0.04611 13.19636 Z42 1.62161 0.00068 0.00005 -0.03342 -0.03431 1.58730 X43 0.42108 -0.00005 0.00006 -0.09037 -0.09251 0.32858 Y43 14.03277 -0.00003 0.00004 -0.04067 -0.04122 13.99155 Z43 -7.41098 -0.00053 0.00004 -0.02142 -0.02194 -7.43292 X44 -2.33212 0.00069 0.00002 -0.03593 -0.03753 -2.36965 Y44 16.02221 -0.00041 0.00000 0.00457 0.00409 16.02630 Z44 -4.23190 0.00012 0.00004 -0.00255 -0.00266 -4.23456 X45 -2.86510 -0.00029 0.00000 -0.01036 -0.01145 -2.87655 Y45 16.52433 0.00014 0.00000 0.01482 0.01452 16.53885 Z45 -1.69644 0.00002 0.00004 0.00083 0.00078 -1.69565 X46 -1.85491 -0.00015 0.00000 0.01472 0.01463 -1.84028 Y46 16.14489 0.00008 0.00001 0.00494 0.00509 16.14997 Z46 2.81788 0.00051 0.00004 -0.00685 -0.00707 2.81081 X47 -3.85808 -0.00029 0.00002 -0.03879 -0.04087 -3.89895 Y47 16.92707 0.00014 -0.00002 0.02395 0.02321 16.95027 Z47 -6.21526 -0.00046 0.00003 0.00903 0.00917 -6.20609 X48 -1.08969 -0.00023 0.00006 -0.09451 -0.09711 -1.18680 Y48 14.94383 0.00004 0.00003 -0.02350 -0.02430 14.91952 Z48 -9.34002 0.00057 0.00004 -0.01076 -0.01103 -9.35105 X49 2.08290 -0.00018 0.00008 -0.11047 -0.11263 1.97027 Y49 12.91573 0.00006 0.00007 -0.06602 -0.06649 12.84924 Z49 -7.87389 0.00011 0.00005 -0.03440 -0.03517 -7.90906 X50 1.88418 -0.00029 0.00003 -0.00687 -0.00652 1.87766 Y50 13.77150 0.00008 0.00005 -0.04223 -0.04172 13.72977 Z50 4.12718 -0.00061 0.00005 -0.02908 -0.02991 4.09727 X51 4.08505 -0.00005 0.00003 -0.04063 -0.04083 4.04422 Y51 12.12849 0.00002 0.00005 -0.06382 -0.06344 12.06505 Z51 1.17126 -0.00014 0.00006 -0.04488 -0.04604 1.12522 X52 -4.51981 0.00013 -0.00001 0.00724 0.00618 -4.51363 Y52 17.65000 -0.00009 -0.00002 0.03676 0.03639 17.68639 Z52 -1.23010 -0.00006 0.00003 0.01196 0.01218 -1.21792 X53 -3.30211 0.00033 0.00004 -0.06658 -0.06916 -3.37127 Y53 16.43320 -0.00014 0.00000 0.01234 0.01143 16.44463 Z53 -8.72219 0.00041 0.00003 0.00481 0.00488 -8.71731 X54 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-0.83504 0.00007 0.00002 0.03513 0.03606 -0.79898 Y60 15.78255 -0.00003 0.00003 -0.00748 -0.00688 15.77567 Z60 7.34640 0.00048 0.00005 -0.01356 -0.01398 7.33242 X61 2.89123 0.00023 0.00005 0.00911 0.01048 2.90171 Y61 13.43876 -0.00021 0.00009 -0.05815 -0.05718 13.38157 Z61 8.58834 -0.00060 0.00004 -0.03332 -0.03435 8.55399 X62 -2.06224 0.00042 0.00009 -0.12627 -0.12984 -2.19207 Y62 15.38276 -0.00026 0.00003 -0.01668 -0.01791 15.36485 Z62 -13.80082 0.00031 0.00003 -0.00349 -0.00359 -13.80441 X63 1.11986 -0.00015 0.00012 -0.14760 -0.15073 0.96913 Y63 13.35481 0.00006 0.00008 -0.06724 -0.06812 13.28670 Z63 -12.39976 0.00011 0.00005 -0.02724 -0.02784 -12.42759 X64 5.11419 -0.00015 0.00006 -0.02649 -0.02566 5.08853 Y64 11.78216 0.00003 0.00010 -0.08681 -0.08595 11.69621 Z64 5.66725 0.00001 0.00004 -0.04405 -0.04542 5.62183 X65 0.71239 -0.00045 0.00003 0.03268 0.03408 0.74647 Y65 14.90205 0.00025 0.00006 -0.02849 -0.02762 14.87442 Z65 9.19960 -0.00010 0.00004 -0.02111 -0.02180 9.17781 X66 -4.24382 -0.00033 0.00006 -0.09635 -0.09991 -4.34373 Y66 16.84334 0.00024 -0.00001 0.02149 0.02014 16.86349 Z66 -13.19324 0.00042 0.00002 0.01200 0.01224 -13.18100 X67 -6.49976 0.00010 0.00001 -0.04594 -0.04900 -6.54876 Y67 18.46251 -0.00004 -0.00006 0.06372 0.06244 18.52495 Z67 -10.28069 0.00005 0.00001 0.02786 0.02843 -10.25226 X68 -2.49367 0.00006 0.00000 0.05220 0.05315 -2.44052 Y68 16.89937 -0.00004 0.00001 0.01505 0.01558 16.91494 Z68 7.81227 -0.00016 0.00005 -0.00475 -0.00491 7.80736 X69 4.10268 -0.00008 0.00007 0.00749 0.00924 4.11192 Y69 12.76258 0.00000 0.00011 -0.07663 -0.07544 12.68714 Z69 10.09885 0.00005 0.00004 -0.03995 -0.04119 10.05766 X70 -1.62154 -0.00010 0.00011 -0.14861 -0.15257 -1.77410 Y70 15.00646 0.00003 0.00005 -0.02825 -0.02960 14.97686 Z70 -15.76823 0.00000 0.00003 -0.00618 -0.00633 -15.77456 X71 0.29784 0.00009 0.00003 0.04767 0.04947 0.34730 Y71 15.31048 -0.00002 0.00006 -0.02261 -0.02161 15.28887 Z71 11.16658 -0.00008 0.00004 -0.01925 -0.01988 11.14671 X72 -5.43084 0.00011 0.00005 -0.09741 -0.10134 -5.53217 Y72 17.55211 -0.00003 -0.00003 0.03998 0.03842 17.59053 Z72 -14.70851 0.00002 0.00002 0.02103 0.02146 -14.68705 X73 -0.22842 0.00001 -0.00029 -0.00376 -0.00322 -0.23164 Y73 -4.96076 -0.00037 -0.00008 0.07089 0.07093 -4.88983 Z73 1.50986 0.00024 0.00010 0.00322 0.00444 1.51430 X74 0.53772 -0.00020 -0.00050 -0.04343 -0.04268 0.49504 Y74 -4.90287 -0.00005 -0.00009 0.06237 0.06260 -4.84027 Z74 3.41689 -0.00070 0.00015 0.01140 0.01251 3.42940 X75 -0.67253 -0.00027 -0.00019 0.02937 0.02960 -0.64293 Y75 -2.69087 -0.00020 -0.00009 0.07720 0.07710 -2.61377 Z75 0.23726 -0.00083 0.00006 0.00197 0.00306 0.24032 X76 -0.74158 -0.00029 -0.00014 0.01929 0.01988 -0.72170 Y76 -7.30298 0.00046 -0.00008 0.07554 0.07546 -7.22751 Z76 0.40416 -0.00089 0.00008 -0.00643 -0.00493 0.39922 X77 -1.68807 0.00025 0.00010 0.07358 0.07355 -1.61452 Y77 -2.76800 -0.00041 -0.00008 0.08759 0.08724 -2.68076 Z77 -2.31163 0.00070 0.00000 -0.00825 -0.00702 -2.31864 X78 -0.16537 -0.00003 -0.00040 0.02525 0.02538 -0.13999 Y78 -0.32275 0.00037 -0.00010 0.07339 0.07340 -0.24935 Z78 1.34227 0.00011 0.00010 0.00714 0.00795 1.35023 X79 -0.29301 -0.00002 -0.00024 -0.01088 -0.00998 -0.30299 Y79 -9.59926 -0.00104 -0.00008 0.06971 0.06976 -9.52950 Z79 1.67429 0.00020 0.00012 -0.00627 -0.00464 1.66965 X80 -1.76857 0.00028 0.00011 0.07940 0.07968 -1.68890 Y80 -7.38049 0.00005 -0.00007 0.08701 0.08666 -7.29383 Z80 -2.14106 0.00081 0.00002 -0.02031 -0.01866 -2.15972 X81 -2.20553 -0.00001 0.00024 0.10090 0.10090 -2.10463 Y81 -5.11074 0.00027 -0.00007 0.09229 0.09182 -5.01892 Z81 -3.41422 -0.00029 -0.00002 -0.01890 -0.01739 -3.43161 X82 -2.11429 -0.00005 0.00023 0.09384 0.09353 -2.02076 Y82 -0.47167 0.00047 -0.00007 0.09225 0.09177 -0.37990 Z82 -3.58789 -0.00031 -0.00005 -0.00682 -0.00573 -3.59362 X83 -2.28788 0.00005 0.00021 0.11999 0.12026 -2.16762 Y83 -9.74950 -0.00015 -0.00007 0.09265 0.09219 -9.65731 Z83 -3.24162 -0.00017 0.00001 -0.03420 -0.03226 -3.27388 X84 -0.80935 -0.00015 -0.00013 0.02875 0.02964 -0.77971 Y84 -11.91339 0.00088 -0.00007 0.07493 0.07486 -11.83854 Z84 0.56688 -0.00053 0.00010 -0.02003 -0.01812 0.54876 X85 0.47974 -0.00030 -0.00041 -0.06181 -0.06068 0.41906 Y85 -9.54350 -0.00003 -0.00008 0.06018 0.06042 -9.48308 Z85 3.57976 -0.00096 0.00016 0.00451 0.00602 3.58578 X86 -0.60431 -0.00009 -0.00030 0.05704 0.05686 -0.54745 Y86 1.91906 -0.00074 -0.00010 0.07985 0.07973 1.99879 Z86 0.06708 -0.00031 0.00006 0.00577 0.00644 0.07352 X87 0.58873 -0.00005 -0.00065 0.00101 0.00131 0.59004 Y87 -0.26263 -0.00004 -0.00011 0.06644 0.06664 -0.19599 Z87 3.25311 -0.00034 0.00016 0.01191 0.01262 3.26573 X88 -2.97039 0.00029 0.00044 0.14291 0.14270 -2.82769 Y88 -5.16919 0.00011 -0.00006 0.10060 0.09993 -5.06926 Z88 -5.32180 0.00060 -0.00007 -0.02809 -0.02647 -5.34827 X89 -1.84234 0.00018 0.00008 0.09875 0.09930 -1.74304 Y89 -11.99070 0.00025 -0.00007 0.08704 0.08671 -11.90399 Z89 -1.97091 0.00045 0.00005 -0.03553 -0.03346 -2.00437 X90 -3.06062 0.00037 0.00038 0.17192 0.17195 -2.88867 Y90 -9.81038 0.00022 -0.00007 0.10116 0.10051 -9.70988 Z90 -5.14680 0.00080 -0.00004 -0.04563 -0.04358 -5.19038 X91 -0.35964 -0.00003 -0.00023 0.00426 0.00546 -0.35418 Y91 -14.24981 -0.00147 -0.00007 0.06956 0.06962 -14.18019 Z91 1.84392 -0.00015 0.00014 -0.02124 -0.01918 1.82474 X92 -1.60292 0.00015 0.00003 0.08315 0.08276 -1.52016 Y92 1.84268 -0.00065 -0.00009 0.08884 0.08846 1.93114 Z92 -2.48197 0.00016 -0.00002 0.00013 0.00094 -2.48103 X93 -0.10602 -0.00001 -0.00055 0.06839 0.06806 -0.03796 Y93 4.32764 0.00092 -0.00011 0.07746 0.07745 4.40508 Z93 1.17988 -0.00003 0.00010 0.00775 0.00816 1.18804 X94 -2.86773 0.00014 0.00047 0.12056 0.12008 -2.74765 Y94 -0.52735 -0.00004 -0.00007 0.09992 0.09924 -0.42810 Z94 -5.49926 0.00027 -0.00011 -0.01259 -0.01140 -5.51066 X95 -2.36620 0.00006 0.00016 0.14739 0.14792 -2.21828 Y95 -14.40064 -0.00013 -0.00008 0.09327 0.09281 -14.30783 Z95 -3.07566 0.00001 0.00004 -0.05122 -0.04886 -3.12452 X96 -2.02311 -0.00014 0.00016 0.10241 0.10173 -1.92139 Y96 4.17995 -0.00010 -0.00009 0.09346 0.09296 4.27291 Z96 -3.76822 -0.00029 -0.00006 0.00163 0.00230 -3.76593 X97 -0.54857 0.00026 -0.00046 0.09458 0.09395 -0.45463 Y97 6.50397 -0.00040 -0.00012 0.08366 0.08351 6.58748 Z97 -0.11780 0.00063 0.00006 0.00746 0.00774 -0.11006 X98 -0.88820 0.00001 -0.00015 0.05389 0.05505 -0.83315 Y98 -16.49805 0.00104 -0.00008 0.07552 0.07546 -16.42259 Z98 0.71238 0.00002 0.00013 -0.03692 -0.03459 0.67778 X99 0.41496 -0.00038 -0.00038 -0.05346 -0.05200 0.36295 Y99 -14.18899 -0.00004 -0.00007 0.05986 0.06012 -14.12887 Z99 3.74708 -0.00103 0.00018 -0.00873 -0.00680 3.74028 X100 0.62871 0.00009 -0.00082 0.05806 0.05788 0.68659 Y100 4.38329 0.00005 -0.00013 0.07187 0.07205 4.45534 Z100 3.09569 -0.00003 0.00016 0.00949 0.00980 3.10548 X101 -1.51575 0.00003 -0.00009 0.10793 0.10711 -1.40863 Y101 6.42818 0.00022 -0.00010 0.09150 0.09110 6.51928 Z101 -2.63337 -0.00024 -0.00003 0.00524 0.00564 -2.62773 X102 -1.90783 0.00018 0.00005 0.12732 0.12813 -1.77969 Y102 -16.57463 0.00011 -0.00008 0.08775 0.08742 -16.48720 Z102 -1.78470 0.00029 0.00007 -0.05232 -0.04983 -1.83453 X103 -3.14196 0.00038 0.00031 0.20311 0.20337 -2.93859 Y103 -14.45707 0.00027 -0.00008 0.10193 0.10127 -14.35580 Z103 -4.97823 0.00090 0.00000 -0.06338 -0.06090 -5.03913 X104 -2.76253 -0.00009 0.00045 0.11331 0.11250 -2.65002 Y104 4.12059 -0.00019 -0.00007 0.09974 0.09905 4.21965 Z104 -5.68176 -0.00017 -0.00013 -0.00086 -0.00010 -5.68185 X105 -0.17731 0.00019 -0.00066 0.10607 0.10532 -0.07198 Y105 8.32081 0.00056 -0.00013 0.08203 0.08196 8.40278 Z105 0.75619 0.00020 0.00009 0.00943 0.00950 0.76569 X106 -0.53919 -0.00002 -0.00023 0.03863 0.04003 -0.49916 Y106 -18.25682 -0.00006 -0.00008 0.07178 0.07182 -18.18501 Z106 1.70812 -0.00014 0.00016 -0.03765 -0.03522 1.67290 X107 -1.84145 0.00011 -0.00001 0.12414 0.12309 -1.71836 Y107 8.19080 0.00013 -0.00010 0.09544 0.09495 8.28574 Z107 -3.63034 0.00011 -0.00006 0.00564 0.00593 -3.62441 X108 -2.31565 0.00021 0.00010 0.16611 0.16689 -2.14876 Y108 -18.39085 0.00053 -0.00008 0.09292 0.09250 -18.29836 Z108 -2.65027 0.00054 0.00007 -0.06515 -0.06244 -2.71271 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.203368 0.001800 NO RMS Displacement 0.059089 0.001200 NO Predicted change in Energy=-4.418133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.759975 4.332446 -1.829973 2 1 0 2.939415 5.336892 -2.205422 3 6 0 1.445849 3.917694 -1.605023 4 6 0 3.850640 3.494871 -1.587596 5 6 0 1.207600 2.576618 -1.103383 6 6 0 0.340677 4.756425 -1.846399 7 6 0 5.178818 3.905507 -1.811318 8 6 0 3.611175 2.154259 -1.085363 9 6 0 2.297066 1.738469 -0.859536 10 6 0 -0.119248 2.162097 -0.877243 11 6 0 4.713989 1.313931 -0.839970 12 6 0 6.253975 3.069406 -1.566828 13 1 0 5.360555 4.909491 -2.187334 14 6 0 -0.958161 4.336718 -1.620711 15 1 0 0.517698 5.761568 -2.221557 16 1 0 2.116982 0.736010 -0.480093 17 6 0 6.014189 1.732036 -1.064753 18 1 0 4.535078 0.311373 -0.460170 19 6 0 7.604474 3.478636 -1.790735 20 6 0 -1.193685 2.998273 -1.120985 21 6 0 -2.086183 5.179569 -1.863174 22 1 0 -0.300292 1.159760 -0.497403 23 6 0 7.137887 0.885441 -0.815342 24 6 0 -2.542459 2.584166 -0.894563 25 6 0 -3.353073 4.741703 -1.633485 26 6 0 8.642784 2.636512 -1.539675 27 1 0 7.783946 4.481749 -2.167498 28 1 0 -1.908245 6.183885 -2.237502 29 6 0 -3.585441 3.423409 -1.141524 30 6 0 8.406293 1.321065 -1.043878 31 1 0 6.957655 -0.115578 -0.434753 32 1 0 -2.708823 1.577523 -0.519626 33 1 0 -4.199500 5.393978 -1.822716 34 1 0 9.663157 2.963262 -1.715774 35 1 0 -4.606774 3.097209 -0.967172 36 1 0 9.248660 0.665233 -0.847180 37 6 0 -5.584303 0.104834 -0.290156 38 1 0 -4.885086 0.725240 -0.845618 39 6 0 -5.792771 0.355049 1.069139 40 6 0 -6.257240 -0.915703 -0.966233 41 6 0 -6.733725 -0.475406 1.800088 42 6 0 -5.126200 1.389280 1.756773 43 6 0 -6.057643 -1.163480 -2.338296 44 6 0 -7.198322 -1.744757 -0.235057 45 6 0 -7.403504 -1.497476 1.124115 46 6 0 -6.942136 -0.218782 3.169109 47 6 0 -7.875749 -2.768152 -0.925132 48 6 0 -6.733970 -2.170181 -3.004338 49 1 0 -5.355077 -0.539714 -2.886868 50 6 0 -5.344000 1.629498 3.103174 51 1 0 -4.428023 2.021627 1.213406 52 1 0 -8.108387 -2.118251 1.672690 53 6 0 -7.671485 -2.999708 -2.274258 54 1 0 -8.580888 -3.391113 -0.379344 55 6 0 -6.541792 -2.423511 -4.397202 56 6 0 -6.280007 0.798954 3.832791 57 6 0 -4.675230 2.680113 3.803317 58 1 0 -7.646101 -0.841114 3.717302 59 6 0 -8.358334 -4.033496 -2.981919 60 6 0 -6.487394 1.066324 5.220880 61 6 0 -4.906782 2.896796 5.126153 62 6 0 -7.220339 -3.419386 -5.027975 63 1 0 -5.839615 -1.799174 -4.943714 64 1 0 -3.976895 3.304217 3.252268 65 6 0 -5.825625 2.077099 5.845614 66 6 0 -8.141946 -4.236901 -4.309305 67 1 0 -9.060874 -4.655912 -2.434072 68 1 0 -7.188407 0.442162 5.768787 69 1 0 -4.392139 3.699716 5.644594 70 1 0 -7.064331 -3.598352 -6.087047 71 1 0 -5.994062 2.267331 6.900936 72 1 0 -8.672050 -5.026782 -4.832527 73 6 0 4.114743 -1.452849 1.994804 74 1 0 4.220450 -0.750589 2.814109 75 6 0 2.844255 -1.687863 1.462668 76 6 0 5.253650 -2.091338 1.503939 77 6 0 2.703365 -2.626584 0.368020 78 6 0 1.692164 -1.041691 1.948925 79 6 0 6.538098 -1.855524 2.032668 80 6 0 5.112742 -3.027840 0.408502 81 6 0 3.842601 -3.264761 -0.121797 82 6 0 1.420272 -2.857180 -0.165253 83 6 0 6.266017 -3.662797 -0.084264 84 6 0 7.662830 -2.486059 1.536800 85 1 0 6.645133 -1.155620 2.853288 86 6 0 0.436440 -1.277691 1.414422 87 1 0 1.796158 -0.337394 2.767857 88 1 0 3.737512 -3.965586 -0.942540 89 6 0 7.522000 -3.419555 0.443561 90 1 0 6.162253 -4.362799 -0.905321 91 6 0 8.968729 -2.249287 2.066595 92 6 0 0.295982 -2.216232 0.322158 93 6 0 -0.736834 -0.623917 1.902244 94 1 0 1.313765 -3.559772 -0.985465 95 6 0 8.696378 -4.057309 -0.053273 96 6 0 -1.008481 -2.442651 -0.216493 97 6 0 -1.959783 -0.873849 1.358053 98 6 0 10.057462 -2.879892 1.558947 99 1 0 9.072810 -1.551484 2.887874 100 1 0 -0.631559 0.077776 2.723105 101 6 0 -2.097061 -1.796680 0.280694 102 6 0 9.919093 -3.797801 0.482927 103 1 0 8.590342 -4.756219 -0.873473 104 1 0 -1.112438 -3.146334 -1.035887 105 1 0 -2.843636 -0.375255 1.743741 106 1 0 11.042760 -2.688762 1.972457 107 1 0 -3.082686 -1.975837 -0.137972 108 1 0 10.801719 -4.289810 0.093605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0488835 0.0164660 0.0154072 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8315.6211859985 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21079178 A.U. after 13 cycles Convg = 0.2884D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000201888 0.000148598 -0.000068117 2 1 0.000021815 -0.000002975 -0.000016179 3 6 -0.000709531 -0.000513908 0.000122362 4 6 -0.000733729 0.000157020 0.000125361 5 6 0.000909306 -0.000219599 -0.000137157 6 6 0.000194810 0.000798822 -0.000049809 7 6 0.000152465 -0.000536524 -0.000042105 8 6 0.000834669 0.000324843 -0.000125092 9 6 -0.000410805 -0.000186031 0.000107189 10 6 -0.000333005 0.000499849 0.000079592 11 6 -0.000252124 -0.000861608 0.000116644 12 6 -0.000152473 0.000588010 0.000088437 13 1 0.000002612 0.000072865 -0.000023417 14 6 -0.000136526 -0.000885268 0.000074315 15 1 -0.000020942 -0.000076198 -0.000018503 16 1 -0.000026301 -0.000029212 0.000018206 17 6 0.000128876 0.000629727 -0.000099855 18 1 -0.000076419 0.000090419 0.000024819 19 6 -0.000065109 -0.000650063 -0.000003444 20 6 0.000276782 -0.000473556 -0.000075529 21 6 0.000001979 0.000863551 -0.000016261 22 1 0.000012654 -0.000153133 -0.000002405 23 6 0.000099009 -0.000904818 0.000078446 24 6 -0.000072725 0.000547804 -0.000052115 25 6 0.000758255 -0.000611194 0.000036693 26 6 0.000786729 0.000505380 0.000028877 27 1 0.000028621 0.000081920 -0.000032599 28 1 -0.000007779 -0.000081751 -0.000020273 29 6 -0.000528847 -0.000219676 -0.000031507 30 6 -0.000998079 0.000510973 -0.000005480 31 1 -0.000127405 0.000115523 0.000026047 32 1 0.000043821 -0.000185423 0.000027267 33 1 0.000025813 0.000027901 -0.000020946 34 1 -0.000151921 0.000103283 0.000008460 35 1 0.000195801 -0.000097409 -0.000076299 36 1 0.000011243 0.000056481 0.000032936 37 6 0.000221436 -0.000181044 0.000023714 38 1 -0.000253642 0.000194280 0.000164158 39 6 -0.001018994 0.000654605 -0.000267718 40 6 -0.000828647 0.000439819 0.000414703 41 6 0.000838011 -0.000497947 -0.000409882 42 6 0.000192561 -0.000036208 0.000936771 43 6 0.000040770 -0.000066595 -0.000628951 44 6 0.000954950 -0.000508692 0.000238790 45 6 -0.000343091 0.000172219 -0.000070750 46 6 -0.000186941 0.000107639 0.000613655 47 6 -0.000321995 0.000145290 -0.000721855 48 6 -0.000353732 0.000097072 0.000726343 49 1 -0.000368391 0.000239777 0.000212796 50 6 -0.000447040 0.000156970 -0.000772894 51 1 -0.000244090 0.000130925 0.000046433 52 1 0.000302216 -0.000221075 -0.000134903 53 6 0.000482988 -0.000177136 0.000602501 54 1 0.000298145 -0.000216561 -0.000002526 55 6 -0.000183243 0.000047701 -0.000840342 56 6 0.000260802 -0.000136837 -0.000598286 57 6 0.000068359 -0.000019382 0.000905671 58 1 0.000287796 -0.000211039 -0.000217540 59 6 -0.000096649 0.000016631 -0.000805209 60 6 0.000089432 -0.000022170 0.000703179 61 6 0.000306326 -0.000260185 -0.000720767 62 6 0.000461579 -0.000278447 0.000530838 63 1 -0.000378394 0.000246827 0.000223187 64 1 -0.000239180 0.000120804 -0.000000594 65 6 -0.000511961 0.000285860 -0.000315750 66 6 -0.000336963 0.000239341 0.000536189 67 1 0.000270916 -0.000185217 0.000029016 68 1 0.000249850 -0.000190011 -0.000244792 69 1 -0.000160832 0.000060790 -0.000025347 70 1 -0.000151301 0.000065315 0.000006976 71 1 0.000145558 -0.000072018 -0.000072617 72 1 0.000234649 -0.000115964 0.000085488 73 6 0.000215929 0.001220003 0.000515619 74 1 0.000790630 0.000345055 0.001776167 75 6 0.000043683 -0.000443198 0.000299146 76 6 -0.000064200 -0.000179116 0.000238323 77 6 0.000242432 0.000343977 0.000247709 78 6 0.000044626 0.001369481 0.000246871 79 6 0.000321812 0.001093756 0.000701028 80 6 0.000163707 0.000989557 0.000049973 81 6 -0.000174152 -0.000841129 -0.000532111 82 6 -0.000161866 0.000085570 -0.000470715 83 6 -0.000122986 -0.001760001 -0.000424925 84 6 0.000065595 -0.000221375 0.000737893 85 1 0.000939456 0.000537588 0.002112980 86 6 0.000352219 -0.000634693 0.000848820 87 1 0.000567055 0.000138126 0.001267820 88 1 -0.000690617 -0.000330289 -0.001813773 89 6 -0.000162837 0.001247766 -0.000841698 90 1 -0.000834705 -0.000331112 -0.002162586 91 6 0.000468010 0.001762525 0.000768779 92 6 0.000075480 -0.000123477 -0.000246664 93 6 -0.000182515 0.000955969 -0.000104489 94 1 -0.000475520 -0.000310817 -0.001298739 95 6 0.000012898 -0.002058253 -0.000034236 96 6 -0.000015554 0.000267628 -0.000229017 97 6 0.000608562 -0.000743645 0.001866348 98 6 0.000548343 -0.001371833 0.001623455 99 1 0.001005248 0.000625380 0.002335349 100 1 0.000341746 0.000028440 0.000794425 101 6 -0.000359034 -0.000190777 -0.001363223 102 6 -0.001074864 0.001027391 -0.003020051 103 1 -0.000910405 -0.000366782 -0.002326237 104 1 -0.000271866 -0.000240022 -0.000837287 105 1 0.000013822 -0.000075089 0.000169381 106 1 -0.000010264 0.000181204 0.000002362 107 1 0.000024267 -0.000209712 0.000077862 108 1 -0.000498818 -0.001248061 -0.001202804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020051 RMS 0.000605716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 DE= -5.34D-05 DEPred=-4.42D-04 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.06D+00 DXMaxT set to 1.50D+00 Eigenvalues --- -0.00012 -0.00002 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00005 Eigenvalues --- 0.00042 0.00047 0.00048 0.00082 0.00090 Eigenvalues --- 0.00100 0.00123 0.00167 0.00298 0.00298 Eigenvalues --- 0.00299 0.00324 0.00326 0.00336 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01435 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02468 0.02508 Eigenvalues --- 0.02524 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02825 0.02886 0.02905 0.03756 0.03761 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04069 0.04592 0.04598 0.04608 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05873 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06046 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07634 0.07661 0.07670 0.07671 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09791 0.09871 0.10078 0.10173 Eigenvalues --- 0.10278 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11235 0.11291 0.11316 0.11377 Eigenvalues --- 0.11381 0.11383 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12175 0.12199 Eigenvalues --- 0.12286 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14686 0.14745 0.14944 Eigenvalues --- 0.14945 0.14947 0.14972 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22194 Eigenvalues --- 0.22288 0.22328 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33152 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33961 0.34023 0.34331 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37368 0.37694 Eigenvalues --- 0.37695 0.37697 0.37744 0.39064 0.40052 Eigenvalues --- 0.40691 0.40828 0.43045 0.43047 0.43048 Eigenvalues --- 0.45322 0.45371 0.45547 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54782 0.54883 0.54916 Eigenvalues --- 0.58209 0.58297 0.58577 0.63049 0.63052 Eigenvalues --- 0.63068 0.67309 0.67328 0.67390 0.71256 Eigenvalues --- 0.71302 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06030 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21649 1.27470 1.27596 Eigenvalues --- 1.28022 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49845 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72676 1.72686 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-2.72366988D-04 EMin=-1.22652042D-04 Quartic linear search produced a step of -0.43626. TrRot= 0.001087 -0.000049 -0.000099 -1.190292 -0.000067 1.190411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.03151 0.00020 0.01127 -0.02551 -0.01301 12.01850 Y1 -0.75731 0.00015 0.03002 -0.09337 -0.06208 -0.81939 Z1 -1.78035 -0.00007 -0.01961 0.05951 0.04015 -1.74020 X2 14.08561 0.00002 0.01110 -0.02519 -0.01286 14.07275 Y2 -0.80138 0.00000 0.03108 -0.10037 -0.06777 -0.86915 Z2 -1.78154 -0.00002 -0.03046 0.08270 0.05254 -1.72899 X3 10.80051 -0.00071 0.01001 -0.01731 -0.00635 10.79416 Y3 1.57591 -0.00051 0.02917 -0.08875 -0.05845 1.51746 Z3 -1.83211 0.00012 -0.01204 0.04102 0.02906 -1.80305 X4 10.70208 -0.00073 0.01239 -0.03353 -0.01964 10.68244 Y4 -3.03610 0.00016 0.02973 -0.08953 -0.05868 -3.09478 Z4 -1.72846 0.00013 -0.01465 0.05026 0.03597 -1.69249 X5 8.05813 0.00091 0.01039 -0.01791 -0.00657 8.05155 Y5 1.63229 -0.00022 0.02845 -0.08046 -0.05122 1.58107 Z5 -1.82970 -0.00014 0.00179 0.00956 0.01135 -1.81835 X6 12.12737 0.00019 0.01004 -0.01077 -0.00005 12.12732 Y6 3.88214 0.00080 0.02896 -0.09183 -0.06159 3.82055 Z6 -1.88355 -0.00005 -0.01835 0.05270 0.03431 -1.84924 X7 11.92890 0.00015 0.01463 -0.04316 -0.02675 11.90215 Y7 -5.39672 -0.00054 0.03089 -0.09455 -0.06239 -5.45911 Z7 -1.67515 -0.00004 -0.02436 0.07088 0.04706 -1.62809 X8 7.95980 0.00083 0.01274 -0.03410 -0.01987 7.93992 Y8 -2.97729 0.00032 0.02819 -0.08023 -0.05125 -3.02854 Z8 -1.72488 -0.00013 0.00006 0.01930 0.01965 -1.70523 X9 6.72641 -0.00041 0.01143 -0.02596 -0.01331 6.71309 Y9 -0.64438 -0.00019 0.02779 -0.07615 -0.04772 -0.69210 Z9 -1.77574 0.00011 0.00816 -0.00071 0.00755 -1.76818 X10 6.82329 -0.00033 0.01020 -0.01124 -0.00038 6.82291 Y10 3.98935 0.00050 0.02870 -0.07722 -0.04787 3.94148 Z10 -1.88101 0.00008 0.00707 -0.00809 -0.00119 -1.88220 X11 6.62688 -0.00025 0.01475 -0.04364 -0.02712 6.59976 Y11 -5.27945 -0.00086 0.02682 -0.07484 -0.04739 -5.32684 Z11 -1.66766 0.00012 0.00474 0.01173 0.01687 -1.65079 X12 10.59646 -0.00015 0.01680 -0.05259 -0.03375 10.56271 Y12 -7.64606 0.00059 0.03007 -0.08987 -0.05869 -7.70475 Z12 -1.62077 0.00009 -0.02057 0.06394 0.04402 -1.57676 X13 13.98318 0.00000 0.01453 -0.04289 -0.02658 13.95660 Y13 -5.44524 0.00007 0.03320 -0.10336 -0.06865 -5.51389 Z13 -1.67730 -0.00002 -0.03575 0.09360 0.05845 -1.61886 X14 10.89135 -0.00014 0.00997 -0.00435 0.00602 10.89737 Y14 6.18538 -0.00089 0.02862 -0.08790 -0.05815 6.12723 Z14 -1.93498 0.00007 -0.01329 0.03629 0.02279 -1.91219 X15 14.18184 -0.00002 0.00984 -0.01049 0.00004 14.18188 Y15 3.84280 -0.00008 0.02858 -0.09673 -0.06662 3.77618 Z15 -1.88412 -0.00002 -0.02821 0.07605 0.04785 -1.83627 X16 4.67302 -0.00003 0.01159 -0.02624 -0.01344 4.65958 Y16 -0.59835 -0.00003 0.02681 -0.06921 -0.04201 -0.64035 Z16 -1.76630 0.00002 0.01903 -0.02438 -0.00529 -1.77159 X17 7.85987 0.00013 0.01693 -0.05290 -0.03393 7.82594 Y17 -7.58567 0.00063 0.02786 -0.07969 -0.05104 -7.63672 Z17 -1.61545 -0.00010 -0.00544 0.03357 0.02870 -1.58675 X18 4.57341 -0.00008 0.01491 -0.04391 -0.02724 4.54617 Y18 -5.23561 0.00009 0.02506 -0.06674 -0.04129 -5.27690 Z18 -1.65749 0.00002 0.01615 -0.01152 0.00498 -1.65251 X19 11.82700 -0.00007 0.01959 -0.06314 -0.04122 11.78577 Y19 -10.04874 -0.00065 0.03138 -0.09507 -0.06243 -10.11117 Z19 -1.56551 0.00000 -0.03173 0.08643 0.05552 -1.50999 X20 8.15557 0.00028 0.01015 -0.00467 0.00588 8.16145 Y20 6.23740 -0.00047 0.02853 -0.08036 -0.05103 6.18637 Z20 -1.93391 -0.00008 -0.00072 0.00476 0.00376 -1.93015 X21 12.21992 0.00000 0.01084 0.00121 0.01217 12.23210 Y21 8.53542 0.00086 0.02803 -0.09043 -0.06111 8.47431 Z21 -1.98898 -0.00002 -0.02074 0.04961 0.02855 -1.96043 X22 4.76959 0.00001 0.01037 -0.01156 -0.00053 4.76907 Y22 4.03723 -0.00015 0.02875 -0.07185 -0.04269 3.99453 Z22 -1.87093 0.00000 0.01708 -0.03229 -0.01544 -1.88636 X23 6.51903 0.00010 0.01960 -0.06350 -0.04158 6.47745 Y23 -9.92852 -0.00090 0.02614 -0.07368 -0.04692 -9.97544 Z23 -1.55213 0.00008 -0.00218 0.02826 0.02677 -1.52536 X24 6.91531 -0.00007 0.01077 0.00121 0.01209 6.92740 Y24 8.63548 0.00055 0.02901 -0.07740 -0.04774 8.58773 Z24 -1.98757 -0.00005 0.00244 -0.01157 -0.00959 -1.99716 X25 10.95816 0.00076 0.01144 0.00666 0.01796 10.97613 Y25 10.77372 -0.00061 0.02812 -0.08698 -0.05773 10.71599 Z25 -2.04033 0.00004 -0.01729 0.03370 0.01591 -2.02442 X26 10.46970 0.00079 0.02221 -0.07316 -0.04836 10.42134 Y26 -12.23094 0.00051 0.03007 -0.08960 -0.05843 -12.28937 Z26 -1.50855 0.00003 -0.02855 0.08094 0.05333 -1.45523 X27 13.87962 0.00003 0.01955 -0.06290 -0.04102 13.83861 Y27 -10.09333 0.00008 0.03426 -0.10480 -0.06903 -10.16236 Z27 -1.56987 -0.00003 -0.04312 0.10834 0.06610 -1.50376 X28 14.27266 -0.00001 0.01067 0.00141 0.01221 14.28486 Y28 8.49416 -0.00008 0.02665 -0.09389 -0.06571 8.42845 Z28 -1.98847 -0.00002 -0.02951 0.07293 0.04315 -1.94532 X29 8.26362 -0.00053 0.01151 0.00655 0.01792 8.28153 Y29 10.82568 -0.00022 0.02824 -0.07976 -0.05071 10.77497 Z29 -2.03975 -0.00003 -0.00576 0.00228 -0.00404 -2.04379 X30 7.77653 -0.00100 0.02211 -0.07323 -0.04854 7.72799 Y30 -12.17028 0.00051 0.02759 -0.07911 -0.05074 -12.22102 Z30 -1.49995 -0.00001 -0.01361 0.05165 0.03890 -1.46105 X31 4.46739 -0.00013 0.01973 -0.06372 -0.04168 4.42570 Y31 -9.88172 0.00012 0.02402 -0.06503 -0.04062 -9.92234 Z31 -1.53976 0.00003 0.00944 0.00516 0.01523 -1.52454 X32 4.86125 0.00004 0.01092 0.00088 0.01191 4.87316 Y32 8.65448 -0.00019 0.02993 -0.07344 -0.04310 8.61137 Z32 -1.98683 0.00003 0.01147 -0.03536 -0.02440 -2.01123 X33 11.99459 0.00003 0.01083 0.01283 0.02331 12.01790 Y33 12.54286 0.00003 0.02832 -0.08992 -0.06034 12.48252 Z33 -2.08117 -0.00002 -0.02314 0.04397 0.02025 -2.06092 X34 11.43472 -0.00015 0.02375 -0.08025 -0.05370 11.38102 Y34 -14.04123 0.00010 0.03095 -0.09328 -0.06112 -14.10235 Z34 -1.46791 0.00001 -0.03740 0.09873 0.06239 -1.40552 X35 7.30044 0.00020 0.01305 0.00974 0.02243 7.32286 Y35 12.63785 -0.00010 0.02898 -0.07808 -0.04840 12.58945 Z35 -2.08328 -0.00008 -0.00325 -0.01112 -0.01507 -2.09835 X36 6.72790 0.00001 0.02454 -0.08192 -0.05460 6.67330 Y36 -13.93262 0.00006 0.02613 -0.07428 -0.04749 -13.98012 Z36 -1.44871 0.00003 -0.01162 0.04842 0.03774 -1.41097 X37 1.34786 0.00022 0.02400 -0.06059 -0.03704 1.31081 Y37 13.57732 -0.00018 0.01711 -0.03110 -0.01406 13.56326 Z37 -2.92578 0.00002 0.01231 -0.03202 -0.02062 -2.94640 X38 2.98724 -0.00025 0.03024 -0.07507 -0.04513 2.94210 Y38 12.43995 0.00019 0.02519 -0.04906 -0.02378 12.41617 Z38 -3.41677 0.00016 0.01664 -0.04160 -0.02576 -3.44253 X39 0.84513 -0.00102 0.01291 -0.03666 -0.02434 0.82079 Y39 14.09689 0.00065 0.01278 -0.02234 -0.00954 14.08736 Z39 -0.38526 -0.00027 0.01066 -0.02855 -0.01885 -0.40410 X40 -0.18432 -0.00083 0.02674 -0.06586 -0.03964 -0.22396 Y40 14.49436 0.00044 0.01154 -0.01809 -0.00693 14.48743 Z40 -4.87003 0.00041 0.00789 -0.02235 -0.01547 -4.88550 X41 -1.34247 0.00084 0.00375 -0.01600 -0.01303 -1.35550 Y41 15.62816 -0.00050 0.00129 0.00244 0.00354 15.63170 Z41 0.24894 -0.00041 0.00429 -0.01445 -0.01126 0.23768 X42 2.39206 0.00019 0.01164 -0.03451 -0.02340 2.36867 Y42 13.19636 -0.00004 0.02012 -0.03955 -0.01910 13.17726 Z42 1.58730 0.00094 0.01497 -0.03795 -0.02384 1.56346 X43 0.32858 0.00004 0.04036 -0.09475 -0.05478 0.27379 Y43 13.99155 -0.00007 0.01798 -0.03118 -0.01368 13.97787 Z43 -7.43292 -0.00063 0.00957 -0.02592 -0.01731 -7.45023 X44 -2.36965 0.00095 0.01637 -0.04292 -0.02726 -2.39691 Y44 16.02630 -0.00051 -0.00178 0.01023 0.00784 16.03414 Z44 -4.23456 0.00024 0.00116 -0.00782 -0.00782 -4.24238 X45 -2.87655 -0.00034 0.00499 -0.01841 -0.01426 -2.89080 Y45 16.53885 0.00017 -0.00633 0.01941 0.01258 16.55143 Z45 -1.69565 -0.00007 -0.00034 -0.00455 -0.00610 -1.70175 X46 -1.84028 -0.00019 -0.00638 0.00586 -0.00142 -1.84170 Y46 16.14997 0.00011 -0.00222 0.00834 0.00603 16.15600 Z46 2.81081 0.00061 0.00309 -0.01136 -0.00943 2.80138 X47 -3.89895 -0.00032 0.01783 -0.04617 -0.02912 -3.92807 Y47 16.95027 0.00015 -0.01012 0.02760 0.01657 16.96685 Z47 -6.20609 -0.00072 -0.00400 0.00297 -0.00229 -6.20838 X48 -1.18680 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0.03463 0.03162 -2.59610 X102 -1.77969 -0.00107 -0.05590 0.07141 0.01860 -1.76109 Y102 -16.48720 0.00103 -0.03814 0.09869 0.06018 -16.42703 Z102 -1.83453 -0.00302 0.02174 -0.06261 -0.03999 -1.87452 X103 -2.93859 -0.00091 -0.08872 0.06067 -0.02513 -2.96372 Y103 -14.35580 -0.00037 -0.04418 0.10943 0.06453 -14.29127 Z103 -5.03913 -0.00233 0.02657 -0.05338 -0.02610 -5.06523 X104 -2.65002 -0.00027 -0.04908 0.10245 0.05409 -2.59594 Y104 4.21965 -0.00024 -0.04321 0.11404 0.07011 4.28976 Z104 -5.68185 -0.00084 0.00004 0.00743 0.00704 -5.67481 X105 -0.07198 0.00001 -0.04595 -0.04583 -0.09172 -0.16370 Y105 8.40278 -0.00008 -0.03576 0.08053 0.04475 8.44753 Z105 0.76569 0.00017 -0.00414 0.06107 0.05630 0.82199 X106 -0.49916 -0.00001 -0.01746 0.09218 0.07792 -0.42124 Y106 -18.18501 0.00018 -0.03133 0.08775 0.05642 -18.12858 Z106 1.67290 0.00000 0.01537 -0.07240 -0.05601 1.61689 X107 -1.71836 0.00002 -0.05370 0.02573 -0.02779 -1.74614 Y107 8.28574 -0.00021 -0.04142 0.10113 0.05923 8.34497 Z107 -3.62441 0.00008 -0.00259 0.04173 0.03848 -3.58593 X108 -2.14876 -0.00050 -0.07281 0.05349 -0.01599 -2.16475 Y108 -18.29836 -0.00125 -0.04035 0.10081 0.05998 -18.23837 Z108 -2.71271 -0.00120 0.02724 -0.06735 -0.03913 -2.75184 Item Value Threshold Converged? Maximum Force 0.003020 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.150097 0.001800 NO RMS Displacement 0.043226 0.001200 NO Predicted change in Energy=-3.838551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.816795 4.279320 -1.883568 2 1 0 3.005188 5.277693 -2.271117 3 6 0 1.498531 3.876841 -1.659371 4 6 0 3.900491 3.437164 -1.625314 5 6 0 1.248470 2.543614 -1.142153 6 6 0 0.400215 4.720308 -1.916071 7 6 0 5.232792 3.835252 -1.848110 8 6 0 3.649166 2.104689 -1.106825 9 6 0 2.330920 1.700945 -0.882207 10 6 0 -0.082465 2.140930 -0.917414 11 6 0 4.744765 1.259777 -0.844674 12 6 0 6.300846 2.994746 -1.587151 13 1 0 5.423741 4.832913 -2.236715 14 6 0 -0.902754 4.312430 -1.691126 15 1 0 0.585890 5.719638 -2.302755 16 1 0 2.141860 0.704564 -0.490936 17 6 0 6.049149 1.665742 -1.068391 18 1 0 4.556712 0.263513 -0.452570 19 6 0 7.655462 3.391210 -1.809803 20 6 0 -1.150065 2.981568 -1.176535 21 6 0 -2.023982 5.160146 -1.948737 22 1 0 -0.272262 1.144364 -0.526437 23 6 0 7.165456 0.814519 -0.801587 24 6 0 -2.502919 2.579260 -0.951948 25 6 0 -3.295134 4.733675 -1.719915 26 6 0 8.686500 2.545103 -1.541765 27 1 0 7.844290 4.387835 -2.199550 28 1 0 -1.837585 6.158871 -2.334035 29 6 0 -3.539157 3.422666 -1.213928 30 6 0 8.438228 1.238063 -1.029244 31 1 0 6.976003 -0.180093 -0.408552 32 1 0 -2.677800 1.578059 -0.566055 33 1 0 -4.136097 5.389789 -1.921009 34 1 0 9.710047 2.862311 -1.717112 35 1 0 -4.563605 3.105176 -1.041156 36 1 0 9.274843 0.578849 -0.818912 37 6 0 -5.579772 0.103670 -0.301655 38 1 0 -4.872587 0.704516 -0.868621 39 6 0 -5.789799 0.386729 1.051057 40 6 0 -6.260791 -0.925380 -0.956630 41 6 0 -6.741370 -0.417382 1.797656 42 6 0 -5.113944 1.428723 1.717701 43 6 0 -6.058642 -1.207587 -2.321753 44 6 0 -7.213282 -1.727401 -0.209989 45 6 0 -7.420128 -1.447142 1.142580 46 6 0 -6.950342 -0.128441 3.160197 47 6 0 -7.899551 -2.758972 -0.878849 48 6 0 -6.743264 -2.222380 -2.966868 49 1 0 -5.347296 -0.604473 -2.882041 50 6 0 -5.331460 1.700096 3.058245 51 1 0 -4.408112 2.041971 1.162427 52 1 0 -8.133200 -2.047967 1.702702 53 6 0 -7.693036 -3.024035 -2.221535 54 1 0 -8.613411 -3.361433 -0.321438 55 6 0 -6.548299 -2.510661 -4.352606 56 6 0 -6.278324 0.896038 3.803432 57 6 0 -4.651787 2.757506 3.737373 58 1 0 -7.662374 -0.730982 3.719994 59 6 0 -8.389041 -4.066085 -2.907793 60 6 0 -6.485588 1.195541 5.184955 61 6 0 -4.883307 3.004886 5.054835 62 6 0 -7.235725 -3.513238 -4.962868 63 1 0 -5.836777 -1.907438 -4.910672 64 1 0 -3.944959 3.361638 3.174893 65 6 0 -5.813345 2.211732 5.789568 66 6 0 -8.169836 -4.302886 -4.229257 67 1 0 -9.100928 -4.667484 -2.348533 68 1 0 -7.194989 0.591352 5.744387 69 1 0 -4.359982 3.812535 5.557125 70 1 0 -7.077384 -3.718870 -6.016806 71 1 0 -5.981783 2.426589 6.840138 72 1 0 -8.707149 -5.098543 -4.736119 73 6 0 4.080766 -1.392265 2.000896 74 1 0 4.191327 -0.671363 2.805334 75 6 0 2.808017 -1.639324 1.480547 76 6 0 5.215667 -2.044870 1.518251 77 6 0 2.661039 -2.596767 0.401543 78 6 0 1.659318 -0.990158 1.965671 79 6 0 6.502539 -1.798044 2.035502 80 6 0 5.068029 -3.010059 0.445119 81 6 0 3.795894 -3.250937 -0.078788 82 6 0 1.376047 -2.832121 -0.124941 83 6 0 6.216092 -3.671468 -0.031498 84 6 0 7.622528 -2.453298 1.554586 85 1 0 6.615231 -1.071321 2.835746 86 6 0 0.401444 -1.238481 1.442972 87 1 0 1.767563 -0.275565 2.775168 88 1 0 3.685742 -3.970221 -0.884858 89 6 0 7.474241 -3.424219 0.489574 90 1 0 6.106697 -4.397754 -0.832547 91 6 0 8.930995 -2.207578 2.073746 92 6 0 0.255313 -2.186455 0.360259 93 6 0 -0.768810 -0.590572 1.935341 94 1 0 1.265001 -3.544527 -0.936174 95 6 0 8.642733 -4.096200 0.013817 96 6 0 -1.051056 -2.419617 -0.170232 97 6 0 -1.993981 -0.851984 1.402434 98 6 0 10.014238 -2.871581 1.586574 99 1 0 9.041512 -1.477082 2.870613 100 1 0 -0.659553 0.115160 2.750830 101 6 0 -2.136628 -1.778189 0.330635 102 6 0 9.867784 -3.831757 0.542236 103 1 0 8.530594 -4.826533 -0.782738 104 1 0 -1.159106 -3.126019 -0.985216 105 1 0 -2.875760 -0.359838 1.792977 106 1 0 11.001330 -2.675667 1.993282 107 1 0 -3.123965 -1.964353 -0.080248 108 1 0 10.745770 -4.351942 0.170108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0491779 0.0164929 0.0154296 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8324.8156886594 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21102838 A.U. after 12 cycles Convg = 0.9604D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000189103 0.000152633 -0.000072171 2 1 -0.000088783 0.000003072 -0.000011282 3 6 -0.000784802 -0.000517390 0.000107567 4 6 -0.000815583 0.000156410 0.000110064 5 6 0.000884737 -0.000192444 -0.000121166 6 6 0.000128131 0.000837025 -0.000058721 7 6 0.000157211 -0.000564141 -0.000043010 8 6 0.000880193 0.000395526 -0.000114970 9 6 -0.000334587 -0.000169669 0.000101382 10 6 -0.000201433 0.000533839 0.000097782 11 6 -0.000209079 -0.000858996 0.000092712 12 6 -0.000214130 0.000605009 0.000075896 13 1 -0.000119229 0.000088334 -0.000017664 14 6 -0.000169701 -0.000902624 0.000064043 15 1 -0.000104072 -0.000083027 -0.000014331 16 1 0.000104411 -0.000033780 0.000001900 17 6 0.000220604 0.000716479 -0.000095800 18 1 0.000098765 0.000088597 -0.000008236 19 6 -0.000080323 -0.000713690 -0.000005395 20 6 0.000247502 -0.000473458 -0.000061338 21 6 -0.000084080 0.000900514 -0.000029486 22 1 0.000089996 -0.000159291 0.000013044 23 6 0.000118179 -0.000911595 0.000038118 24 6 -0.000009891 0.000618674 -0.000051048 25 6 0.000785442 -0.000668383 0.000023822 26 6 0.000722125 0.000585175 0.000031748 27 1 -0.000101411 0.000097135 -0.000025466 28 1 -0.000076744 -0.000100238 -0.000018876 29 6 -0.000593838 -0.000392988 -0.000016867 30 6 -0.000931821 0.000553065 -0.000000977 31 1 0.000073982 0.000112651 -0.000011153 32 1 0.000092772 -0.000146166 0.000051234 33 1 -0.000056913 -0.000079015 -0.000013330 34 1 -0.000166146 0.000114541 0.000007044 35 1 0.000188503 -0.000164182 -0.000072503 36 1 0.000050361 0.000140302 0.000036251 37 6 0.000263353 -0.000138499 0.000082697 38 1 -0.000251058 0.000179501 0.000204435 39 6 -0.000967131 0.000619131 -0.000282092 40 6 -0.000801359 0.000442831 0.000418107 41 6 0.000815234 -0.000475381 -0.000418934 42 6 0.000232879 -0.000010992 0.000882315 43 6 0.000048272 -0.000050739 -0.000604825 44 6 0.000944221 -0.000499656 0.000262212 45 6 -0.000332562 0.000151294 -0.000095285 46 6 -0.000160816 0.000084464 0.000629929 47 6 -0.000319323 0.000129609 -0.000780338 48 6 -0.000308958 0.000095259 0.000744974 49 1 -0.000382906 0.000258165 0.000227169 50 6 -0.000422625 0.000156745 -0.000799423 51 1 -0.000265392 0.000096408 0.000017390 52 1 0.000316618 -0.000230570 -0.000139886 53 6 0.000466008 -0.000174428 0.000654153 54 1 0.000323369 -0.000232085 -0.000011186 55 6 -0.000178362 0.000057766 -0.000814233 56 6 0.000188152 -0.000095803 -0.000676123 57 6 0.000099717 -0.000027116 0.000924089 58 1 0.000301840 -0.000220241 -0.000218283 59 6 -0.000105492 0.000012342 -0.000872361 60 6 0.000113868 -0.000039168 0.000755343 61 6 0.000335982 -0.000260124 -0.000699571 62 6 0.000481630 -0.000293082 0.000546348 63 1 -0.000386219 0.000262041 0.000243297 64 1 -0.000273992 0.000150811 -0.000013504 65 6 -0.000556588 0.000313200 -0.000407440 66 6 -0.000343612 0.000229112 0.000604491 67 1 0.000305790 -0.000212659 0.000018956 68 1 0.000266102 -0.000204849 -0.000242705 69 1 -0.000193393 0.000086850 -0.000046327 70 1 -0.000157002 0.000080591 0.000053580 71 1 0.000134160 -0.000073325 -0.000070567 72 1 0.000234743 -0.000121062 0.000084186 73 6 0.000096034 0.000469381 0.000436175 74 1 0.000344862 0.000237226 0.000696807 75 6 -0.000347475 -0.001090807 -0.000617099 76 6 -0.000386086 -0.000226728 -0.000718006 77 6 0.000227431 0.000070633 0.000283916 78 6 0.000113050 0.001722595 0.000335328 79 6 -0.000000313 -0.000666561 0.000353097 80 6 0.000127142 0.000385029 0.000271091 81 6 -0.000211287 -0.001017500 -0.000624762 82 6 -0.000375299 -0.001105523 -0.000848259 83 6 -0.000024904 -0.001055231 -0.000295524 84 6 -0.000142474 0.000464908 -0.000233624 85 1 0.000119015 0.000174404 0.000114291 86 6 0.000003616 -0.001559234 0.000188027 87 1 0.000520772 0.000315572 0.001194917 88 1 -0.000274598 -0.000190525 -0.000766641 89 6 -0.000092046 0.000534006 -0.000202994 90 1 -0.000071407 0.000077342 -0.000265105 91 6 -0.000017212 -0.001352580 -0.000138162 92 6 0.000201534 0.000186977 -0.000191313 93 6 0.000076806 0.002501164 0.000092210 94 1 -0.000465128 -0.000467659 -0.001224707 95 6 0.000113239 -0.000574219 0.000081537 96 6 -0.000497188 -0.002051869 -0.001082976 97 6 0.000739378 -0.000976580 0.002309201 98 6 0.000311679 0.000956570 0.000796262 99 1 -0.000096017 0.000082541 -0.000285270 100 1 0.000593377 0.000424635 0.001468032 101 6 -0.000049213 0.001875322 -0.000659923 102 6 -0.000219850 0.000371837 -0.000755743 103 1 0.000078126 0.000226356 0.000112023 104 1 -0.000619051 -0.000640471 -0.001589735 105 1 0.000547235 0.001653410 0.001110755 106 1 0.000016087 0.000051764 -0.000076942 107 1 0.000111785 0.000030953 0.000186019 108 1 0.000193781 0.000548617 0.000397686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501164 RMS 0.000526817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 DE= -2.37D-04 DEPred=-3.84D-04 R= 6.16D-01 SS= 1.41D+00 RLast= 7.78D-01 DXNew= 2.5227D+00 2.3342D+00 Trust test= 6.16D-01 RLast= 7.78D-01 DXMaxT set to 2.33D+00 Eigenvalues --- -0.00012 -0.00002 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00005 Eigenvalues --- 0.00042 0.00047 0.00048 0.00082 0.00090 Eigenvalues --- 0.00100 0.00123 0.00167 0.00298 0.00298 Eigenvalues --- 0.00299 0.00324 0.00326 0.00336 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00913 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01435 Eigenvalues --- 0.01436 0.01500 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02468 0.02508 Eigenvalues --- 0.02524 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02662 0.02663 0.02665 Eigenvalues --- 0.02824 0.02886 0.02905 0.03756 0.03761 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04070 0.04591 0.04598 0.04608 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05872 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06046 0.06691 0.06807 0.06810 Eigenvalues --- 0.06812 0.06816 0.06817 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07634 0.07661 0.07670 0.07671 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09791 0.09871 0.10078 0.10172 Eigenvalues --- 0.10278 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11008 0.11235 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11383 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12175 0.12199 Eigenvalues --- 0.12286 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14686 0.14745 0.14944 Eigenvalues --- 0.14945 0.14947 0.14974 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22194 Eigenvalues --- 0.22288 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33961 0.34023 0.34331 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37377 0.37694 Eigenvalues --- 0.37695 0.37697 0.37752 0.39058 0.40051 Eigenvalues --- 0.40690 0.40828 0.43045 0.43047 0.43048 Eigenvalues --- 0.45322 0.45371 0.45546 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54782 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58577 0.63048 0.63052 Eigenvalues --- 0.63068 0.67308 0.67328 0.67390 0.71256 Eigenvalues --- 0.71302 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06030 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21487 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21649 1.27471 1.27600 Eigenvalues --- 1.28021 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39019 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49845 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56438 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67162 1.67175 1.72667 1.72676 1.72686 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-4.00849335D-04 EMin=-1.22638695D-04 Quartic linear search produced a step of -0.02463. TrRot= -0.001136 0.000220 0.000163 -0.940015 0.000108 0.939906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.01850 0.00019 0.00032 0.05768 0.05667 12.07517 Y1 -0.81939 0.00015 0.00153 0.03213 0.03271 -0.78668 Z1 -1.74020 -0.00007 -0.00099 -0.05249 -0.05416 -1.79435 X2 14.07275 -0.00009 0.00032 0.05733 0.05630 14.12905 Y2 -0.86915 0.00000 0.00167 0.02533 0.02584 -0.84331 Z2 -1.72899 -0.00001 -0.00129 -0.06417 -0.06627 -1.79527 X3 10.79416 -0.00078 0.00016 0.06452 0.06359 10.85774 Y3 1.51746 -0.00052 0.00144 0.03458 0.03522 1.55268 Z3 -1.80305 0.00011 -0.00072 -0.04798 -0.04909 -1.85214 X4 10.68244 -0.00082 0.00048 0.04865 0.04756 10.73000 Y4 -3.09478 0.00016 0.00145 0.03817 0.03881 -3.05596 Z4 -1.69249 0.00011 -0.00089 -0.04282 -0.04449 -1.73698 X5 8.05155 0.00088 0.00016 0.06666 0.06574 8.11729 Y5 1.58107 -0.00019 0.00126 0.04444 0.04519 1.62626 Z5 -1.81835 -0.00012 -0.00028 -0.03310 -0.03359 -1.85194 X6 12.12732 0.00013 0.00000 0.07450 0.07367 12.20098 Y6 3.82055 0.00084 0.00152 0.02925 0.02982 3.85036 Z6 -1.84924 -0.00006 -0.00085 -0.06074 -0.06187 -1.91111 X7 11.90215 0.00016 0.00066 0.04208 0.04090 11.94305 Y7 -5.45911 -0.00056 0.00154 0.03458 0.03517 -5.42394 Z7 -1.62809 -0.00004 -0.00116 -0.04805 -0.05028 -1.67837 X8 7.93992 0.00088 0.00049 0.05082 0.04974 7.98966 Y8 -3.02854 0.00040 0.00126 0.04740 0.04816 -2.98037 Z8 -1.70523 -0.00011 -0.00048 -0.02960 -0.03069 -1.73592 X9 6.71309 -0.00033 0.00033 0.05732 0.05632 6.76942 Y9 -0.69210 -0.00017 0.00118 0.05016 0.05098 -0.64113 Z9 -1.76818 0.00010 -0.00019 -0.02340 -0.02391 -1.79210 X10 6.82291 -0.00020 0.00001 0.07413 0.07331 6.89622 Y10 3.94148 0.00053 0.00118 0.04899 0.04981 3.99128 Z10 -1.88220 0.00010 0.00003 -0.02886 -0.02876 -1.91096 X11 6.59976 -0.00021 0.00067 0.04160 0.04045 6.64022 Y11 -5.32684 -0.00086 0.00117 0.05205 0.05285 -5.27398 Z11 -1.65079 0.00009 -0.00042 -0.02227 -0.02341 -1.67419 X12 10.56271 -0.00021 0.00083 0.03389 0.03264 10.59535 Y12 -7.70475 0.00061 0.00145 0.04117 0.04182 -7.66293 Z12 -1.57676 0.00008 -0.00108 -0.03960 -0.04186 -1.61862 X13 13.95660 -0.00012 0.00065 0.04169 0.04051 13.99711 Y13 -5.51389 0.00009 0.00169 0.02975 0.03028 -5.48361 Z13 -1.61886 -0.00002 -0.00144 -0.05896 -0.06161 -1.68047 X14 10.89737 -0.00017 -0.00015 0.08276 0.08203 10.97940 Y14 6.12723 -0.00090 0.00143 0.03151 0.03213 6.15936 Z14 -1.91219 0.00006 -0.00056 -0.05917 -0.05973 -1.97193 X15 14.18188 -0.00010 0.00000 0.07400 0.07315 14.25503 Y15 3.77618 -0.00008 0.00164 0.01984 0.02031 3.79650 Z15 -1.83627 -0.00001 -0.00118 -0.07327 -0.07486 -1.91112 X16 4.65958 0.00010 0.00033 0.05771 0.05673 4.71631 Y16 -0.64035 -0.00003 0.00103 0.05681 0.05771 -0.58265 Z16 -1.77159 0.00000 0.00013 -0.01266 -0.01272 -1.78432 X17 7.82594 0.00022 0.00084 0.03463 0.03339 7.85933 Y17 -7.63672 0.00072 0.00126 0.05022 0.05098 -7.58574 Z17 -1.58675 -0.00010 -0.00071 -0.02754 -0.02924 -1.61599 X18 4.54617 0.00010 0.00067 0.04208 0.04094 4.58711 Y18 -5.27690 0.00009 0.00102 0.06080 0.06169 -5.21522 Z18 -1.65251 -0.00001 -0.00012 -0.01329 -0.01399 -1.66651 X19 11.78577 -0.00008 0.00102 0.02623 0.02491 11.81069 Y19 -10.11117 -0.00071 0.00154 0.03671 0.03731 -10.07386 Z19 -1.50999 -0.00001 -0.00137 -0.04385 -0.04668 -1.55667 X20 8.16145 0.00025 -0.00014 0.08336 0.08263 8.24408 Y20 6.18637 -0.00047 0.00126 0.04233 0.04308 6.22945 Z20 -1.93015 -0.00006 -0.00009 -0.04339 -0.04330 -1.97345 X21 12.23210 -0.00008 -0.00030 0.09380 0.09316 12.32526 Y21 8.47431 0.00090 0.00151 0.02614 0.02670 8.50101 Z21 -1.96043 -0.00003 -0.00070 -0.07521 -0.07579 -2.03623 X22 4.76907 0.00009 0.00001 0.07437 0.07356 4.84263 Y22 3.99453 -0.00016 0.00105 0.05411 0.05502 4.04955 Z22 -1.88636 0.00001 0.00038 -0.01636 -0.01577 -1.90213 X23 6.47745 0.00012 0.00102 0.02538 0.02409 6.50154 Y23 -9.97544 -0.00091 0.00116 0.05468 0.05548 -9.91995 Z23 -1.52536 0.00004 -0.00066 -0.01979 -0.02156 -1.54692 X24 6.92740 -0.00001 -0.00030 0.09270 0.09208 7.01948 Y24 8.58773 0.00062 0.00118 0.04792 0.04873 8.63646 Z24 -1.99716 -0.00005 0.00024 -0.04446 -0.04375 -2.04091 X25 10.97613 0.00079 -0.00044 0.10359 0.10305 11.07918 Y25 10.71599 -0.00067 0.00142 0.02955 0.03016 10.74616 Z25 -2.02442 0.00002 -0.00039 -0.07686 -0.07686 -2.10127 X26 10.42134 0.00072 0.00119 0.01854 0.01716 10.43850 Y26 -12.28937 0.00059 0.00144 0.04319 0.04384 -12.24553 Z26 -1.45523 0.00003 -0.00131 -0.03481 -0.03769 -1.49292 X27 13.83861 -0.00010 0.00101 0.02599 0.02466 13.86327 Y27 -10.16236 0.00010 0.00170 0.03183 0.03237 -10.12999 Z27 -1.50376 -0.00003 -0.00163 -0.05460 -0.05783 -1.56159 X28 14.28486 -0.00008 -0.00030 0.09333 0.09269 14.37755 Y28 8.42845 -0.00010 0.00162 0.01511 0.01555 8.44400 Z28 -1.94532 -0.00002 -0.00106 -0.08712 -0.08820 -2.03352 X29 8.28153 -0.00059 -0.00044 0.10238 0.10185 8.38338 Y29 10.77497 -0.00039 0.00125 0.04066 0.04140 10.81637 Z29 -2.04379 -0.00002 0.00010 -0.06233 -0.06166 -2.10545 X30 7.72799 -0.00093 0.00120 0.01705 0.01568 7.74368 Y30 -12.22102 0.00055 0.00125 0.05213 0.05289 -12.16813 Z30 -1.46105 0.00000 -0.00096 -0.02261 -0.02496 -1.48601 X31 4.42570 0.00007 0.00103 0.02586 0.02458 4.45028 Y31 -9.92234 0.00011 0.00100 0.06459 0.06546 -9.85688 Z31 -1.52454 -0.00001 -0.00038 -0.01180 -0.01315 -1.53769 X32 4.87316 0.00009 -0.00029 0.09287 0.09225 4.96541 Y32 8.61137 -0.00015 0.00106 0.05458 0.05550 8.66687 Z32 -2.01123 0.00005 0.00060 -0.03059 -0.02939 -2.04062 X33 12.01790 -0.00006 -0.00057 0.10939 0.10891 12.12680 Y33 12.48252 -0.00008 0.00149 0.02606 0.02663 12.50915 Z33 -2.06092 -0.00001 -0.00050 -0.09005 -0.09006 -2.15098 X34 11.38102 -0.00017 0.00132 0.01006 0.00862 11.38964 Y34 -14.10235 0.00011 0.00151 0.03922 0.03982 -14.06252 Z34 -1.40552 0.00001 -0.00154 -0.03742 -0.04075 -1.44627 X35 7.32286 0.00019 -0.00055 0.11269 0.11225 7.43511 Y35 12.58945 -0.00016 0.00119 0.04543 0.04622 12.63567 Z35 -2.09835 -0.00007 0.00037 -0.06603 -0.06486 -2.16322 X36 6.67330 0.00005 0.00134 0.01240 0.01099 6.68430 Y36 -13.98012 0.00014 0.00117 0.05522 0.05600 -13.92411 Z36 -1.41097 0.00004 -0.00093 -0.01580 -0.01820 -1.42917 X37 1.31081 0.00026 0.00091 0.04000 0.04108 1.35189 Y37 13.56326 -0.00014 0.00035 0.07036 0.07103 13.63429 Z37 -2.94640 0.00008 0.00051 0.04699 0.04876 -2.89764 X38 2.94210 -0.00025 0.00111 0.06012 0.06124 3.00335 Y38 12.41617 0.00018 0.00059 0.09554 0.09631 12.51248 Z38 -3.44253 0.00020 0.00063 0.06548 0.06718 -3.37535 X39 0.82079 -0.00097 0.00060 0.00803 0.00901 0.82981 Y39 14.08736 0.00062 0.00023 0.06328 0.06368 14.15104 Z39 -0.40410 -0.00028 0.00046 0.03999 0.04180 -0.36230 X40 -0.22396 -0.00080 0.00098 0.04320 0.04432 -0.17965 Y40 14.48743 0.00044 0.00017 0.04495 0.04579 14.53321 Z40 -4.88550 0.00042 0.00038 0.03348 0.03530 -4.85020 X41 -1.35550 0.00082 0.00032 -0.01591 -0.01500 -1.37050 Y41 15.63170 -0.00048 -0.00009 0.02964 0.02990 15.66160 Z41 0.23768 -0.00042 0.00028 0.01850 0.02039 0.25807 X42 2.36867 0.00023 0.00058 0.00195 0.00294 2.37161 Y42 13.17726 -0.00001 0.00047 0.08290 0.08319 13.26045 Z42 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0.00037 -0.00148 -0.06722 -0.06813 -16.49515 Z102 -1.87452 -0.00076 0.00099 0.02292 0.02274 -1.85178 X103 -2.96372 0.00008 0.00062 -0.03402 -0.03643 -3.00015 Y103 -14.29127 0.00023 -0.00159 -0.07830 -0.07890 -14.37017 Z103 -5.06523 0.00011 0.00064 0.02358 0.02333 -5.04190 X104 -2.59594 -0.00062 -0.00133 -0.19781 -0.20018 -2.79612 Y104 4.28976 -0.00064 -0.00173 -0.09899 -0.09969 4.19007 Z104 -5.67481 -0.00159 -0.00017 0.02394 0.02447 -5.65034 X105 -0.16370 0.00055 0.00226 0.03735 0.03944 -0.12426 Y105 8.44753 0.00165 -0.00110 -0.05138 -0.05232 8.39521 Z105 0.82199 0.00111 -0.00139 -0.01780 -0.01829 0.80370 X106 -0.42124 0.00002 -0.00192 0.01905 0.01411 -0.40714 Y106 -18.12858 0.00005 -0.00139 -0.05694 -0.05821 -18.18680 Z106 1.61689 -0.00008 0.00138 0.02247 0.02245 1.63934 X107 -1.74614 0.00011 0.00068 -0.09013 -0.08991 -1.83605 Y107 8.34497 0.00003 -0.00146 -0.07670 -0.07742 8.26755 Z107 -3.58593 0.00019 -0.00095 0.00482 0.00488 -3.58105 X108 -2.16475 0.00019 0.00039 0.02374 0.02082 -2.14392 Y108 -18.23837 0.00055 -0.00148 -0.06858 -0.06936 -18.30774 Z108 -2.75184 0.00040 0.00096 0.02415 0.02382 -2.72802 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.200505 0.001800 NO RMS Displacement 0.059848 0.001200 NO Predicted change in Energy=-3.603442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.781523 4.380637 -1.763369 2 1 0 2.968203 5.390481 -2.120510 3 6 0 1.464622 3.968394 -1.552963 4 6 0 3.865762 3.532605 -1.528959 5 6 0 1.216535 2.620641 -1.076973 6 6 0 0.365342 4.817617 -1.787495 7 6 0 5.197308 3.940392 -1.738539 8 6 0 3.616673 2.185227 -1.052529 9 6 0 2.299674 1.771852 -0.840835 10 6 0 -0.114097 2.208570 -0.866243 11 6 0 4.713456 1.333749 -0.815497 12 6 0 6.265627 3.094093 -1.502133 13 1 0 5.385539 4.949863 -2.096336 14 6 0 -0.936145 4.400222 -1.578253 15 1 0 0.550623 5.827929 -2.144182 16 1 0 2.112361 0.763709 -0.480372 17 6 0 6.016095 1.749247 -1.025654 18 1 0 4.525990 0.325618 -0.455078 19 6 0 7.619907 3.499919 -1.710960 20 6 0 -1.182082 3.054418 -1.104055 21 6 0 -2.058387 5.253580 -1.815372 22 1 0 -0.301295 1.200350 -0.505175 23 6 0 7.133726 0.891436 -0.783993 24 6 0 -2.535240 2.642746 -0.896422 25 6 0 -3.328577 4.817932 -1.604767 26 6 0 8.651359 2.647922 -1.467500 27 1 0 7.806064 4.508483 -2.069874 28 1 0 -1.871496 6.263219 -2.170431 29 6 0 -3.571656 3.491214 -1.138744 30 6 0 8.405035 1.324176 -0.996018 31 1 0 6.944214 -0.115156 -0.423069 32 1 0 -2.708263 1.630476 -0.539879 33 1 0 -4.170919 5.477163 -1.789892 34 1 0 9.674700 2.971163 -1.631001 35 1 0 -4.596419 3.167708 -0.981266 36 1 0 9.243096 0.660940 -0.805204 37 6 0 -5.612029 0.122662 -0.281887 38 1 0 -4.918631 0.762316 -0.820467 39 6 0 -5.822520 0.337859 1.082114 40 6 0 -6.275035 -0.888106 -0.981526 41 6 0 -6.755316 -0.515750 1.791835 42 6 0 -5.161938 1.359368 1.794721 43 6 0 -6.071397 -1.103871 -2.358235 44 6 0 -7.208589 -1.739919 -0.271731 45 6 0 -7.416652 -1.526740 1.091887 46 6 0 -6.963804 -0.294770 3.166820 47 6 0 -7.876120 -2.753596 -0.985705 48 6 0 -6.736844 -2.101398 -3.046838 49 1 0 -5.374399 -0.462147 -2.890140 50 6 0 -5.377784 1.563079 3.145732 51 1 0 -4.468715 2.008732 1.266582 52 1 0 -8.115470 -2.166005 1.624264 53 6 0 -7.668112 -2.953196 -2.338114 54 1 0 -8.575402 -3.393797 -0.454739 55 6 0 -6.539872 -2.322923 -4.444602 56 6 0 -6.307164 0.709748 3.854447 57 6 0 -4.712257 2.598454 3.871852 58 1 0 -7.662144 -0.935409 3.698329 59 6 0 -8.344636 -3.976863 -3.070196 60 6 0 -6.512896 0.940352 5.249225 61 6 0 -4.941261 2.779240 5.199025 62 6 0 -7.208040 -3.309424 -5.098241 63 1 0 -5.842624 -1.681050 -4.973939 64 1 0 -4.018574 3.239171 3.335594 65 6 0 -5.855007 1.937178 5.898314 66 6 0 -8.124318 -4.149381 -4.400202 67 1 0 -9.042052 -4.615931 -2.537091 68 1 0 -7.209183 0.298420 5.779974 69 1 0 -4.429301 3.569624 5.738170 70 1 0 -7.049044 -3.465517 -6.160441 71 1 0 -6.021195 2.100895 6.958072 72 1 0 -8.646027 -4.930521 -4.943103 73 6 0 4.116860 -1.482935 1.971594 74 1 0 4.221412 -0.776481 2.794055 75 6 0 2.846696 -1.724855 1.442793 76 6 0 5.256066 -2.119171 1.470743 77 6 0 2.708249 -2.663765 0.340947 78 6 0 1.693355 -1.080597 1.939863 79 6 0 6.540918 -1.874915 1.995132 80 6 0 5.117062 -3.056389 0.369125 81 6 0 3.847870 -3.299713 -0.159028 82 6 0 1.425249 -2.899882 -0.190173 83 6 0 6.270923 -3.688166 -0.133517 84 6 0 7.665392 -2.501611 1.489410 85 1 0 6.646375 -1.170552 2.817953 86 6 0 0.438349 -1.321788 1.408612 87 1 0 1.796656 -0.373598 2.763332 88 1 0 3.744300 -4.002316 -0.984605 89 6 0 7.525686 -3.437756 0.391107 90 1 0 6.167160 -4.390227 -0.958467 91 6 0 8.972182 -2.255200 2.013400 92 6 0 0.300522 -2.260464 0.307668 93 6 0 -0.736716 -0.670736 1.908685 94 1 0 1.321443 -3.604163 -1.015716 95 6 0 8.700524 -4.071924 -0.114850 96 6 0 -1.004627 -2.491160 -0.228003 97 6 0 -1.958941 -0.922548 1.366957 98 6 0 10.060463 -2.882448 1.497324 99 1 0 9.074837 -1.553279 2.836462 100 1 0 -0.632064 0.030702 2.735941 101 6 0 -2.094117 -1.845463 0.279839 102 6 0 9.922374 -3.805402 0.417448 103 1 0 8.593593 -4.773636 -0.937770 104 1 0 -1.105866 -3.196476 -1.052951 105 1 0 -2.844448 -0.425943 1.760737 106 1 0 11.046449 -2.686195 1.906202 107 1 0 -3.080449 -2.024852 -0.135772 108 1 0 10.805709 -4.293940 0.022802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0485311 0.0164181 0.0153575 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8298.6168764766 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21078874 A.U. after 12 cycles Convg = 0.8265D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000018814 -0.000040651 -0.000007605 2 1 -0.000045360 -0.000038053 0.000002929 3 6 -0.000057583 -0.000066928 -0.000035054 4 6 -0.000091539 -0.000016316 -0.000014971 5 6 0.000025922 0.000025108 0.000031492 6 6 -0.000091856 0.000081944 0.000001539 7 6 -0.000048463 -0.000167297 -0.000009469 8 6 0.000015968 0.000072927 0.000028732 9 6 0.000060166 0.000026931 0.000016356 10 6 0.000107027 0.000151911 -0.000000687 11 6 0.000094776 -0.000110013 0.000020327 12 6 -0.000018245 0.000067743 -0.000010828 13 1 -0.000052336 -0.000039391 0.000007095 14 6 0.000060696 -0.000047884 -0.000055184 15 1 -0.000014396 -0.000038257 0.000001501 16 1 -0.000026767 0.000006355 0.000052261 17 6 -0.000095423 0.000043451 0.000022003 18 1 -0.000068619 0.000015278 0.000058401 19 6 -0.000124287 -0.000281818 0.000003731 20 6 -0.000062471 -0.000022591 0.000043935 21 6 -0.000122891 0.000078232 0.000009492 22 1 0.000019101 -0.000007777 0.000034084 23 6 0.000108149 -0.000108282 0.000024025 24 6 0.000140402 0.000320744 0.000039518 25 6 0.000071263 0.000013465 -0.000049441 26 6 0.000084591 0.000164541 0.000014999 27 1 -0.000073759 -0.000045614 0.000004873 28 1 0.000002151 -0.000034791 -0.000004019 29 6 -0.000261372 -0.000238030 0.000086105 30 6 -0.000150000 -0.000076581 0.000022252 31 1 -0.000082156 0.000017113 0.000055041 32 1 0.000025505 0.000075908 -0.000016564 33 1 -0.000068194 -0.000161918 -0.000014717 34 1 -0.000015167 -0.000020073 0.000005021 35 1 -0.000064195 -0.000055605 0.000027179 36 1 0.000055681 0.000109571 0.000024529 37 6 -0.000023186 -0.000063460 -0.000181779 38 1 0.000342209 -0.000294732 -0.000106969 39 6 0.000100980 -0.000051256 0.000022812 40 6 0.000140459 -0.000050209 0.000053534 41 6 -0.000056364 -0.000058938 -0.000104494 42 6 0.000157322 -0.000201614 -0.000266173 43 6 -0.000023409 0.000003938 -0.000091236 44 6 -0.000015793 -0.000087503 -0.000067019 45 6 -0.000058350 0.000058804 0.000187543 46 6 0.000089043 -0.000046382 0.000288476 47 6 -0.000146476 0.000104769 0.000025745 48 6 0.000138911 -0.000039033 -0.000000148 49 1 0.000363119 -0.000329919 -0.000128641 50 6 0.000127267 -0.000033499 0.000047855 51 1 0.000279986 -0.000232740 -0.000283224 52 1 -0.000350659 0.000271603 0.000139589 53 6 -0.000094410 -0.000021089 0.000016324 54 1 -0.000315933 0.000246603 0.000113987 55 6 -0.000026357 -0.000008865 0.000014974 56 6 -0.000193931 0.000050299 -0.000155849 57 6 0.000092119 -0.000090240 -0.000148235 58 1 -0.000364059 0.000269898 0.000152768 59 6 -0.000148185 0.000095843 -0.000055193 60 6 0.000102696 -0.000054954 0.000244305 61 6 0.000157623 -0.000065202 0.000124771 62 6 0.000255161 -0.000154139 -0.000300366 63 1 0.000404600 -0.000335959 -0.000119326 64 1 0.000165290 -0.000169131 -0.000093325 65 6 -0.000337234 0.000185356 0.000147894 66 6 -0.000277548 0.000150505 0.000131879 67 1 -0.000286587 0.000230331 0.000088540 68 1 -0.000365221 0.000273935 0.000154361 69 1 0.000069734 -0.000046009 0.000106790 70 1 0.000036555 -0.000027731 0.000022441 71 1 -0.000098629 0.000070251 0.000111183 72 1 -0.000205055 0.000128085 -0.000142327 73 6 0.000013420 -0.000096305 0.000084850 74 1 -0.000637042 -0.000236430 -0.001501874 75 6 0.000202553 0.000596876 -0.000384879 76 6 0.000101002 0.000380663 -0.000324351 77 6 0.000203899 -0.000055770 0.000969495 78 6 -0.000117296 -0.000730764 -0.000080805 79 6 0.000105032 0.000443419 0.000177944 80 6 0.000272688 0.000365705 0.000975443 81 6 0.000200073 0.000877282 0.000275427 82 6 0.000407980 0.001959559 0.000640769 83 6 0.000065273 -0.000055355 0.000043607 84 6 -0.000098628 -0.000015937 -0.000383522 85 1 -0.000299072 0.000002402 -0.000809247 86 6 0.000053789 0.000621989 -0.000640503 87 1 -0.000876794 -0.000483560 -0.002056533 88 1 0.000566667 0.000227627 0.001312276 89 6 0.000315233 0.000513546 0.000779050 90 1 0.000304734 0.000017706 0.000719884 91 6 0.000223275 0.000876339 0.000334092 92 6 0.000076712 -0.000709383 0.000785894 93 6 -0.000110021 -0.001493407 -0.000172729 94 1 0.000841060 0.000453149 0.001929291 95 6 -0.000054255 -0.000845862 -0.000107649 96 6 0.000783834 0.003499572 0.001228299 97 6 -0.000686097 0.000650545 -0.002151641 98 6 -0.000383354 -0.001007166 -0.000812075 99 1 -0.000039035 0.000164759 -0.000261618 100 1 -0.000887354 -0.000649028 -0.002214193 101 6 0.000010214 -0.002634248 0.000302619 102 6 0.000264654 0.000188835 0.000420714 103 1 0.000125284 -0.000128375 0.000330709 104 1 0.001098983 0.000650778 0.002435873 105 1 -0.000655042 -0.001726525 -0.001583312 106 1 -0.000062909 -0.000159948 -0.000220829 107 1 0.000003975 0.000167309 -0.000041290 108 1 -0.000186628 -0.000960966 -0.000369532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499572 RMS 0.000515939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 DE= 2.40D-04 DEPred=-3.60D-04 R=-6.65D-01 Trust test=-6.65D-01 RLast= 1.08D+00 DXMaxT set to 1.17D+00 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.66921. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.07517 -0.00002 -0.03792 0.00000 -0.03792 12.03724 Y1 -0.78668 -0.00004 -0.02189 0.00000 -0.02189 -0.80857 Z1 -1.79435 -0.00001 0.03624 0.00000 0.03624 -1.75811 X2 14.12905 -0.00005 -0.03768 0.00000 -0.03768 14.09138 Y2 -0.84331 -0.00004 -0.01729 0.00000 -0.01729 -0.86060 Z2 -1.79527 0.00000 0.04435 0.00000 0.04435 -1.75092 X3 10.85774 -0.00006 -0.04255 0.00000 -0.04255 10.81519 Y3 1.55268 -0.00007 -0.02357 0.00000 -0.02357 1.52911 Z3 -1.85214 -0.00004 0.03285 0.00000 0.03285 -1.81929 X4 10.73000 -0.00009 -0.03182 0.00000 -0.03182 10.69817 Y4 -3.05596 -0.00002 -0.02597 0.00000 -0.02597 -3.08194 Z4 -1.73698 -0.00001 0.02978 0.00000 0.02978 -1.70721 X5 8.11729 0.00003 -0.04400 0.00000 -0.04400 8.07330 Y5 1.62626 0.00003 -0.03024 0.00000 -0.03024 1.59602 Z5 -1.85194 0.00003 0.02248 0.00000 0.02248 -1.82946 X6 12.20098 -0.00009 -0.04930 0.00000 -0.04930 12.15168 Y6 3.85036 0.00008 -0.01995 0.00000 -0.01995 3.83041 Z6 -1.91111 0.00000 0.04140 0.00000 0.04140 -1.86971 X7 11.94305 -0.00005 -0.02737 0.00000 -0.02737 11.91568 Y7 -5.42394 -0.00017 -0.02354 0.00000 -0.02354 -5.44748 Z7 -1.67837 -0.00001 0.03365 0.00000 0.03365 -1.64472 X8 7.98966 0.00002 -0.03329 0.00000 -0.03329 7.95638 Y8 -2.98037 0.00007 -0.03223 0.00000 -0.03223 -3.01260 Z8 -1.73592 0.00003 0.02054 0.00000 0.02054 -1.71538 X9 6.76942 0.00006 -0.03769 0.00000 -0.03769 6.73173 Y9 -0.64113 0.00003 -0.03411 0.00000 -0.03411 -0.67524 Z9 -1.79210 0.00002 0.01600 0.00000 0.01600 -1.77609 X10 6.89622 0.00011 -0.04906 0.00000 -0.04906 6.84716 Y10 3.99128 0.00015 -0.03333 0.00000 -0.03333 3.95795 Z10 -1.91096 0.00000 0.01925 0.00000 0.01925 -1.89172 X11 6.64022 0.00009 -0.02707 0.00000 -0.02707 6.61314 Y11 -5.27398 -0.00011 -0.03537 0.00000 -0.03537 -5.30936 Z11 -1.67419 0.00002 0.01566 0.00000 0.01566 -1.65853 X12 10.59535 -0.00002 -0.02184 0.00000 -0.02184 10.57351 Y12 -7.66293 0.00007 -0.02799 0.00000 -0.02799 -7.69092 Z12 -1.61862 -0.00001 0.02801 0.00000 0.02801 -1.59060 X13 13.99711 -0.00005 -0.02711 0.00000 -0.02711 13.97000 Y13 -5.48361 -0.00004 -0.02026 0.00000 -0.02026 -5.50388 Z13 -1.68047 0.00001 0.04123 0.00000 0.04123 -1.63924 X14 10.97940 0.00006 -0.05489 0.00000 -0.05489 10.92451 Y14 6.15936 -0.00005 -0.02150 0.00000 -0.02150 6.13786 Z14 -1.97193 -0.00006 0.03997 0.00000 0.03997 -1.93195 X15 14.25503 -0.00001 -0.04896 0.00000 -0.04896 14.20607 Y15 3.79650 -0.00004 -0.01359 0.00000 -0.01359 3.78290 Z15 -1.91112 0.00000 0.05010 0.00000 0.05010 -1.86103 X16 4.71631 -0.00003 -0.03796 0.00000 -0.03796 4.67834 Y16 -0.58265 0.00001 -0.03862 0.00000 -0.03862 -0.62127 Z16 -1.78432 0.00005 0.00851 0.00000 0.00851 -1.77580 X17 7.85933 -0.00010 -0.02235 0.00000 -0.02235 7.83698 Y17 -7.58574 0.00004 -0.03411 0.00000 -0.03411 -7.61986 Z17 -1.61599 0.00002 0.01957 0.00000 0.01957 -1.59642 X18 4.58711 -0.00007 -0.02740 0.00000 -0.02740 4.55971 Y18 -5.21522 0.00002 -0.04128 0.00000 -0.04128 -5.25650 Z18 -1.66651 0.00006 0.00937 0.00000 0.00937 -1.65714 X19 11.81069 -0.00012 -0.01667 0.00000 -0.01667 11.79401 Y19 -10.07386 -0.00028 -0.02497 0.00000 -0.02497 -10.09883 Z19 -1.55667 0.00000 0.03124 0.00000 0.03124 -1.52543 X20 8.24408 -0.00006 -0.05530 0.00000 -0.05530 8.18879 Y20 6.22945 -0.00002 -0.02883 0.00000 -0.02883 6.20062 Z20 -1.97345 0.00004 0.02898 0.00000 0.02898 -1.94447 X21 12.32526 -0.00012 -0.06235 0.00000 -0.06235 12.26291 Y21 8.50101 0.00008 -0.01787 0.00000 -0.01787 8.48314 Z21 -2.03623 0.00001 0.05072 0.00000 0.05072 -1.98551 X22 4.84263 0.00002 -0.04923 0.00000 -0.04923 4.79340 Y22 4.04955 -0.00001 -0.03682 0.00000 -0.03682 4.01273 Z22 -1.90213 0.00003 0.01055 0.00000 0.01055 -1.89158 X23 6.50154 0.00011 -0.01612 0.00000 -0.01612 6.48542 Y23 -9.91995 -0.00011 -0.03713 0.00000 -0.03713 -9.95708 Z23 -1.54692 0.00002 0.01443 0.00000 0.01443 -1.53249 X24 7.01948 0.00014 -0.06162 0.00000 -0.06162 6.95786 Y24 8.63646 0.00032 -0.03261 0.00000 -0.03261 8.60385 Z24 -2.04091 0.00004 0.02928 0.00000 0.02928 -2.01163 X25 11.07918 0.00007 -0.06896 0.00000 -0.06896 11.01022 Y25 10.74616 0.00001 -0.02019 0.00000 -0.02019 10.72597 Z25 -2.10127 -0.00005 0.05143 0.00000 0.05143 -2.04984 X26 10.43850 0.00008 -0.01148 0.00000 -0.01148 10.42701 Y26 -12.24553 0.00016 -0.02934 0.00000 -0.02934 -12.27487 Z26 -1.49292 0.00001 0.02523 0.00000 0.02523 -1.46770 X27 13.86327 -0.00007 -0.01650 0.00000 -0.01650 13.84676 Y27 -10.12999 -0.00005 -0.02166 0.00000 -0.02166 -10.15165 Z27 -1.56159 0.00000 0.03870 0.00000 0.03870 -1.52289 X28 14.37755 0.00000 -0.06203 0.00000 -0.06203 14.31552 Y28 8.44400 -0.00003 -0.01041 0.00000 -0.01041 8.43360 Z28 -2.03352 0.00000 0.05903 0.00000 0.05903 -1.97449 X29 8.38338 -0.00026 -0.06816 0.00000 -0.06816 8.31522 Y29 10.81637 -0.00024 -0.02770 0.00000 -0.02770 10.78867 Z29 -2.10545 0.00009 0.04126 0.00000 0.04126 -2.06419 X30 7.74368 -0.00015 -0.01050 0.00000 -0.01050 7.73318 Y30 -12.16813 -0.00008 -0.03539 0.00000 -0.03539 -12.20352 Z30 -1.48601 0.00002 0.01671 0.00000 0.01671 -1.46931 X31 4.45028 -0.00008 -0.01645 0.00000 -0.01645 4.43383 Y31 -9.85688 0.00002 -0.04381 0.00000 -0.04381 -9.90069 Z31 -1.53769 0.00006 0.00880 0.00000 0.00880 -1.52889 X32 4.96541 0.00003 -0.06174 0.00000 -0.06174 4.90368 Y32 8.66687 0.00008 -0.03714 0.00000 -0.03714 8.62973 Z32 -2.04062 -0.00002 0.01967 0.00000 0.01967 -2.02095 X33 12.12680 -0.00007 -0.07288 0.00000 -0.07288 12.05392 Y33 12.50915 -0.00016 -0.01782 0.00000 -0.01782 12.49133 Z33 -2.15098 -0.00001 0.06027 0.00000 0.06027 -2.09071 X34 11.38964 -0.00002 -0.00577 0.00000 -0.00577 11.38387 Y34 -14.06252 -0.00002 -0.02665 0.00000 -0.02665 -14.08917 Z34 -1.44627 0.00001 0.02727 0.00000 0.02727 -1.41900 X35 7.43511 -0.00006 -0.07512 0.00000 -0.07512 7.35999 Y35 12.63567 -0.00006 -0.03093 0.00000 -0.03093 12.60474 Z35 -2.16322 0.00003 0.04341 0.00000 0.04341 -2.11981 X36 6.68430 0.00006 -0.00736 0.00000 -0.00736 6.67694 Y36 -13.92411 0.00011 -0.03748 0.00000 -0.03748 -13.96159 Z36 -1.42917 0.00002 0.01218 0.00000 0.01218 -1.41699 X37 1.35189 -0.00002 -0.02749 0.00000 -0.02749 1.32440 Y37 13.63429 -0.00006 -0.04753 0.00000 -0.04753 13.58676 Z37 -2.89764 -0.00018 -0.03263 0.00000 -0.03263 -2.93027 X38 3.00335 0.00034 -0.04099 0.00000 -0.04099 2.96236 Y38 12.51248 -0.00029 -0.06445 0.00000 -0.06445 12.44803 Z38 -3.37535 -0.00011 -0.04496 0.00000 -0.04496 -3.42031 X39 0.82981 0.00010 -0.00603 0.00000 -0.00603 0.82378 Y39 14.15104 -0.00005 -0.04261 0.00000 -0.04261 14.10842 Z39 -0.36230 0.00002 -0.02797 0.00000 -0.02797 -0.39028 X40 -0.17965 0.00014 -0.02966 0.00000 -0.02966 -0.20930 Y40 14.53321 -0.00005 -0.03064 0.00000 -0.03064 14.50257 Z40 -4.85020 0.00005 -0.02363 0.00000 -0.02363 -4.87383 X41 -1.37050 -0.00006 0.01004 0.00000 0.01004 -1.36046 Y41 15.66160 -0.00006 -0.02001 0.00000 -0.02001 15.64159 Z41 0.25807 -0.00010 -0.01365 0.00000 -0.01365 0.24442 X42 2.37161 0.00016 -0.00197 0.00000 -0.00197 2.36964 Y42 13.26045 -0.00020 -0.05567 0.00000 -0.05567 13.20478 Z42 1.61956 -0.00027 -0.03754 0.00000 -0.03754 1.58202 X43 0.34743 -0.00002 -0.04928 0.00000 -0.04928 0.29815 Y43 14.02852 0.00000 -0.03390 0.00000 -0.03390 13.99463 Z43 -7.40953 -0.00009 -0.02724 0.00000 -0.02724 -7.43677 X44 -2.37704 -0.00002 -0.01330 0.00000 -0.01330 -2.39033 Y44 16.04574 -0.00009 -0.00776 0.00000 -0.00776 16.03798 Z44 -4.22872 -0.00007 -0.00914 0.00000 -0.00914 -4.23786 X45 -2.90179 -0.00006 0.00735 0.00000 0.00735 -2.89444 Y45 16.55733 0.00006 -0.00395 0.00000 -0.00395 16.55338 Z45 -1.69494 0.00019 -0.00456 0.00000 -0.00456 -1.69950 X46 -1.88864 0.00009 0.03141 0.00000 0.03141 -1.85723 Y46 16.17685 -0.00005 -0.01395 0.00000 -0.01395 16.16290 Z46 2.81679 0.00029 -0.01032 0.00000 -0.01032 2.80648 X47 -3.90607 -0.00015 -0.01472 0.00000 -0.01472 -3.92079 Y47 16.95160 0.00010 0.01020 0.00000 0.01020 16.96180 Z47 -6.20926 0.00003 0.00058 0.00000 0.00058 -6.20867 X48 -1.16824 0.00014 -0.05065 0.00000 -0.05065 -1.21889 Y48 14.93650 -0.00004 -0.01536 0.00000 -0.01536 14.92114 Z48 -9.33472 0.00000 -0.01889 0.00000 -0.01889 -9.35361 X49 1.99939 0.00036 -0.06274 0.00000 -0.06274 1.93665 Y49 12.90092 -0.00033 -0.05151 0.00000 -0.05151 12.84942 Z49 -7.87356 -0.00013 -0.03943 0.00000 -0.03943 -7.91299 X50 1.83583 0.00013 0.01919 0.00000 0.01919 1.85503 Y50 13.78314 -0.00003 -0.04811 0.00000 -0.04811 13.73502 Z50 4.12402 0.00005 -0.03251 0.00000 -0.03251 4.09151 X51 4.03369 0.00028 -0.01373 0.00000 -0.01373 4.01996 Y51 12.14238 -0.00023 -0.07054 0.00000 -0.07054 12.07184 Z51 1.16634 -0.00028 -0.04705 0.00000 -0.04705 1.11929 X52 -4.55020 -0.00035 0.02085 0.00000 0.02085 -4.52935 Y52 17.68909 0.00027 0.01350 0.00000 0.01350 17.70260 Z52 -1.22883 0.00014 0.00691 0.00000 0.00691 -1.22193 X53 -3.36432 -0.00009 -0.03363 0.00000 -0.03363 -3.39795 Y53 16.44472 -0.00002 0.00706 0.00000 0.00706 16.45178 Z53 -8.71482 0.00002 -0.00447 0.00000 -0.00447 -8.71929 X54 -5.55539 -0.00032 -0.00143 0.00000 -0.00143 -5.55682 Y54 18.08388 0.00025 0.02789 0.00000 0.02789 18.11177 Z54 -5.74629 0.00011 0.01015 0.00000 0.01015 -5.73614 X55 -0.64012 -0.00003 -0.06998 0.00000 -0.06998 -0.71010 Y55 14.44158 -0.00001 -0.01792 0.00000 -0.01792 14.42366 Z55 -11.93605 0.00001 -0.02211 0.00000 -0.02211 -11.95815 X56 -0.36243 -0.00019 0.03549 0.00000 0.03549 -0.32694 Y56 15.28737 0.00005 -0.02716 0.00000 -0.02716 15.26021 Z56 4.74324 -0.00016 -0.01860 0.00000 -0.01860 4.72464 X57 3.39509 0.00009 0.02454 0.00000 0.02454 3.41963 Y57 12.88813 -0.00009 -0.05946 0.00000 -0.05946 12.82867 Z57 6.13907 -0.00015 -0.04231 0.00000 -0.04231 6.09676 X58 -3.53880 -0.00036 0.04443 0.00000 0.04443 -3.49437 Y58 17.30726 0.00027 0.00274 0.00000 0.00274 17.31000 Z58 3.28059 0.00015 0.00164 0.00000 0.00164 3.28223 X59 -4.90223 -0.00015 -0.03520 0.00000 -0.03520 -4.93743 Y59 17.36353 0.00010 0.02592 0.00000 0.02592 17.38945 Z59 -10.73498 -0.00006 0.00564 0.00000 0.00564 -10.72934 X60 -0.87508 0.00010 0.05714 0.00000 0.05714 -0.81794 Y60 15.80126 -0.00005 -0.01969 0.00000 -0.01969 15.78157 Z60 7.34350 0.00024 -0.01580 0.00000 -0.01580 7.32770 X61 2.83002 0.00016 0.04528 0.00000 0.04528 2.87530 Y61 13.42735 -0.00007 -0.05105 0.00000 -0.05105 13.37630 Z61 8.58529 0.00012 -0.03758 0.00000 -0.03758 8.54770 X62 -2.15872 0.00026 -0.07162 0.00000 -0.07162 -2.23034 Y62 15.35949 -0.00015 0.00080 0.00000 0.00080 15.36028 Z62 -13.79255 -0.00030 -0.01344 0.00000 -0.01344 -13.80599 X63 1.01059 0.00040 -0.08345 0.00000 -0.08345 0.92713 Y63 13.31367 -0.00034 -0.03547 0.00000 -0.03547 13.27820 Z63 -12.39537 -0.00012 -0.03476 0.00000 -0.03476 -12.43014 X64 5.04706 0.00017 0.01241 0.00000 0.01241 5.05947 Y64 11.76622 -0.00017 -0.07507 0.00000 -0.07507 11.69114 Z64 5.66620 -0.00009 -0.05114 0.00000 -0.05114 5.61505 X65 0.66175 -0.00034 0.06214 0.00000 0.06214 0.72389 Y65 14.90546 0.00019 -0.03152 0.00000 -0.03152 14.87393 Z65 9.19668 0.00015 -0.02427 0.00000 -0.02427 9.17241 X66 -4.32320 -0.00028 -0.05346 0.00000 -0.05346 -4.37666 Y66 16.84290 0.00015 0.02256 0.00000 0.02256 16.86546 Z66 -13.18247 0.00013 0.00060 0.00000 0.00060 -13.18187 X67 -6.55036 -0.00029 -0.02194 0.00000 -0.02194 -6.57230 Y67 18.49277 0.00023 0.04344 0.00000 0.04344 18.53622 Z67 -10.26725 0.00009 0.01486 0.00000 0.01486 -10.25239 X68 -2.52650 -0.00037 0.06974 0.00000 0.06974 -2.45676 Y68 16.92742 0.00027 -0.00378 0.00000 -0.00378 16.92363 Z68 7.80544 0.00015 -0.00352 0.00000 -0.00352 7.80193 X69 4.03078 0.00007 0.05110 0.00000 0.05110 4.08188 Y69 12.73618 -0.00005 -0.06023 0.00000 -0.06023 12.67594 Z69 10.09703 0.00011 -0.04573 0.00000 -0.04573 10.05130 X70 -1.73322 0.00004 -0.08451 0.00000 -0.08451 -1.81773 Y70 14.96975 -0.00003 -0.00191 0.00000 -0.00191 14.96784 Z70 -15.76066 0.00002 -0.01577 0.00000 -0.01577 -15.77642 X71 0.24925 -0.00010 0.07671 0.00000 0.07671 0.32596 Y71 15.31082 0.00007 -0.02482 0.00000 -0.02482 15.28600 Z71 11.16404 0.00011 -0.02226 0.00000 -0.02226 11.14178 X72 -5.50798 -0.00021 -0.05656 0.00000 -0.05656 -5.56454 Y72 17.55490 0.00013 0.03768 0.00000 0.03768 17.59257 Z72 -14.69668 -0.00014 0.00903 0.00000 0.00903 -14.68765 X73 -0.21782 0.00001 0.05029 0.00000 0.05029 -0.16753 Y73 -4.89718 -0.00010 0.04423 0.00000 0.04423 -4.85296 Z73 1.51450 0.00008 -0.01256 0.00000 -0.01256 1.50193 X74 0.54817 -0.00064 0.03029 0.00000 0.03029 0.57845 Y74 -4.84197 -0.00024 0.03850 0.00000 0.03850 -4.80347 Z74 3.42424 -0.00150 -0.00918 0.00000 -0.00918 3.41505 X75 -0.66440 0.00020 0.05937 0.00000 0.05937 -0.60502 Y75 -2.62512 0.00060 0.04739 0.00000 0.04739 -2.57774 Z75 0.24676 -0.00038 -0.01025 0.00000 -0.01025 0.23651 X76 -0.71916 0.00010 0.06040 0.00000 0.06040 -0.65876 Y76 -7.23634 0.00038 0.04686 0.00000 0.04686 -7.18947 Z76 0.39518 -0.00032 -0.01548 0.00000 -0.01548 0.37970 X77 -1.67687 0.00020 0.08751 0.00000 0.08751 -1.58936 Y77 -2.69983 -0.00006 0.05586 0.00000 0.05586 -2.64398 Z77 -2.30694 0.00097 -0.01567 0.00000 -0.01567 -2.32260 X78 -0.15042 -0.00012 0.03307 0.00000 0.03307 -0.11736 Y78 -0.25734 -0.00073 0.04212 0.00000 0.04212 -0.21522 Z78 1.36220 -0.00008 -0.00468 0.00000 -0.00468 1.35752 X79 -0.26172 0.00011 0.04785 0.00000 0.04785 -0.21387 Y79 -9.53526 0.00044 0.04396 0.00000 0.04396 -9.49130 Z79 1.65850 0.00018 -0.01724 0.00000 -0.01724 1.64126 X80 -1.72894 0.00027 0.07492 0.00000 0.07492 -1.65403 Y80 -7.30948 0.00037 0.05361 0.00000 0.05361 -7.25587 Z80 -2.15716 0.00098 -0.01841 0.00000 -0.01841 -2.17557 X81 -2.17813 0.00020 0.09469 0.00000 0.09469 -2.08344 Y81 -5.03963 0.00088 0.05871 0.00000 0.05871 -4.98093 Z81 -3.42446 0.00028 -0.01776 0.00000 -0.01776 -3.44222 X82 -2.11528 0.00041 0.10526 0.00000 0.10526 -2.01002 Y82 -0.40218 0.00196 0.05948 0.00000 0.05948 -0.34270 Z82 -3.57710 0.00064 -0.01491 0.00000 -0.01491 -3.59201 X83 -2.21730 0.00007 0.06582 0.00000 0.06582 -2.15148 Y83 -9.67468 -0.00006 0.05555 0.00000 0.05555 -9.61914 Z83 -3.27494 0.00004 -0.01792 0.00000 -0.01792 -3.29286 X84 -0.74724 -0.00010 0.04069 0.00000 0.04069 -0.70654 Y84 -11.84426 -0.00002 0.04449 0.00000 0.04449 -11.79977 Z84 0.53420 -0.00038 -0.01740 0.00000 -0.01740 0.51680 X85 0.50060 -0.00030 0.03940 0.00000 0.03940 0.54000 Y85 -9.48235 0.00000 0.03825 0.00000 0.03825 -9.44410 Z85 3.56775 -0.00081 -0.01567 0.00000 -0.01567 3.55208 X86 -0.59006 0.00005 0.03991 0.00000 0.03991 -0.55014 Y86 1.98657 0.00062 0.04525 0.00000 0.04525 2.03183 Z86 0.09265 -0.00064 -0.00306 0.00000 -0.00306 0.08959 X87 0.61556 -0.00088 0.00298 0.00000 0.00298 0.61854 Y87 -0.19958 -0.00048 0.03636 0.00000 0.03636 -0.16322 Z87 3.27389 -0.00206 0.00032 0.00000 0.00032 3.27421 X88 -2.93513 0.00057 0.11138 0.00000 0.11138 -2.82375 Y88 -5.09565 0.00023 0.06476 0.00000 0.06476 -5.03089 Z88 -5.33729 0.00131 -0.02023 0.00000 -0.02023 -5.35753 X89 -1.75737 0.00032 0.04494 0.00000 0.04494 -1.71243 Y89 -11.91563 0.00051 0.04982 0.00000 0.04982 -11.86580 Z89 -2.01167 0.00078 -0.01770 0.00000 -0.01770 -2.02938 X90 -2.97378 0.00030 0.07187 0.00000 0.07187 -2.90192 Y90 -9.73014 0.00002 0.05892 0.00000 0.05892 -9.67122 Z90 -5.18635 0.00072 -0.01848 0.00000 -0.01848 -5.20483 X91 -0.27975 0.00022 0.02333 0.00000 0.02333 -0.25642 Y91 -14.18345 0.00088 0.04142 0.00000 0.04142 -14.14204 Z91 1.80118 0.00033 -0.01778 0.00000 -0.01778 1.78340 X92 -1.60251 0.00008 0.08092 0.00000 0.08092 -1.52159 Y92 1.91081 -0.00071 0.05528 0.00000 0.05528 1.96610 Z92 -2.45920 0.00079 -0.00977 0.00000 -0.00977 -2.46897 X93 -0.07189 -0.00011 0.00197 0.00000 0.00197 -0.06992 Y93 4.39706 -0.00149 0.03818 0.00000 0.03818 4.43524 Z93 1.21452 -0.00017 0.00412 0.00000 0.00412 1.21864 X94 -2.87532 0.00084 0.13418 0.00000 0.13418 -2.74114 Y94 -0.45826 0.00045 0.06803 0.00000 0.06803 -0.39023 Z94 -5.49092 0.00193 -0.01982 0.00000 -0.01982 -5.51074 X95 -2.24216 -0.00005 0.02461 0.00000 0.02461 -2.21755 Y95 -14.32081 -0.00085 0.05084 0.00000 0.05084 -14.26997 Z95 -3.13388 -0.00011 -0.01601 0.00000 -0.01601 -3.14989 X96 -2.03458 0.00078 0.09477 0.00000 0.09477 -1.93981 Y96 4.25122 0.00350 0.05732 0.00000 0.05732 4.30854 Z96 -3.73731 0.00123 -0.00949 0.00000 -0.00949 -3.74680 X97 -0.51482 -0.00069 0.00661 0.00000 0.00661 -0.50821 Y97 6.57616 0.00065 0.04094 0.00000 0.04094 6.61710 Z97 -0.07556 -0.00215 0.00473 0.00000 0.00473 -0.07084 X98 -0.76972 -0.00038 0.00490 0.00000 0.00490 -0.76482 Y98 -16.42557 -0.00101 0.04103 0.00000 0.04103 -16.38454 Z98 0.65300 -0.00081 -0.01677 0.00000 -0.01677 0.63623 X99 0.47735 -0.00004 0.02389 0.00000 0.02389 0.50124 Y99 -14.12605 0.00016 0.03613 0.00000 0.03613 -14.08992 Z99 3.70899 -0.00026 -0.01775 0.00000 -0.01775 3.69124 X100 0.68231 -0.00089 -0.03309 0.00000 -0.03309 0.64921 Y100 4.45077 -0.00065 0.03214 0.00000 0.03214 4.48291 Z100 3.12980 -0.00221 0.00991 0.00000 0.00991 3.13972 X101 -1.50730 0.00001 0.05525 0.00000 0.05525 -1.45204 Y101 6.50085 -0.00263 0.05114 0.00000 0.05114 6.55199 Z101 -2.59284 0.00030 -0.00218 0.00000 -0.00218 -2.59502 X102 -1.76754 0.00026 0.00432 0.00000 0.00432 -1.76323 Y102 -16.49515 0.00019 0.04559 0.00000 0.04559 -16.44956 Z102 -1.85178 0.00042 -0.01522 0.00000 -0.01522 -1.86700 X103 -3.00015 0.00013 0.02438 0.00000 0.02438 -2.97577 Y103 -14.37017 -0.00013 0.05280 0.00000 0.05280 -14.31737 Z103 -5.04190 0.00033 -0.01561 0.00000 -0.01561 -5.05751 X104 -2.79612 0.00110 0.13396 0.00000 0.13396 -2.66216 Y104 4.19007 0.00065 0.06672 0.00000 0.06672 4.25678 Z104 -5.65034 0.00244 -0.01638 0.00000 -0.01638 -5.66672 X105 -0.12426 -0.00066 -0.02639 0.00000 -0.02639 -0.15066 Y105 8.39521 -0.00173 0.03501 0.00000 0.03501 8.43022 Z105 0.80370 -0.00158 0.01224 0.00000 0.01224 0.81594 X106 -0.40714 -0.00006 -0.00944 0.00000 -0.00944 -0.41658 Y106 -18.18680 -0.00016 0.03896 0.00000 0.03896 -18.14784 Z106 1.63934 -0.00022 -0.01502 0.00000 -0.01502 1.62432 X107 -1.83605 0.00000 0.06017 0.00000 0.06017 -1.77589 Y107 8.26755 0.00017 0.05181 0.00000 0.05181 8.31936 Z107 -3.58105 -0.00004 -0.00326 0.00000 -0.00326 -3.58431 X108 -2.14392 -0.00019 -0.01393 0.00000 -0.01393 -2.15786 Y108 -18.30774 -0.00096 0.04642 0.00000 0.04642 -18.26132 Z108 -2.72802 -0.00037 -0.01594 0.00000 -0.01594 -2.74396 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.134180 0.001800 NO RMS Displacement 0.040051 0.001200 NO Predicted change in Energy=-3.500993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.805187 4.313121 -1.844480 2 1 0 2.993018 5.315372 -2.222040 3 6 0 1.487372 3.907374 -1.624793 4 6 0 3.889058 3.468958 -1.594068 5 6 0 1.237959 2.569225 -1.121125 6 6 0 0.388742 4.752795 -1.874204 7 6 0 5.221111 3.870287 -1.812544 8 6 0 3.638468 2.131429 -1.089402 9 6 0 2.320633 1.724468 -0.869008 10 6 0 -0.092876 2.163397 -0.900970 11 6 0 4.734453 1.284271 -0.835509 12 6 0 6.289248 3.027796 -1.559663 13 1 0 5.411165 4.871943 -2.191031 14 6 0 -0.913738 4.341716 -1.654403 15 1 0 0.574290 5.755837 -2.251032 16 1 0 2.132146 0.724109 -0.487855 17 6 0 6.038262 1.693426 -1.054792 18 1 0 4.546590 0.283989 -0.453814 19 6 0 7.643754 3.427395 -1.777791 20 6 0 -1.160600 3.005802 -1.153083 21 6 0 -2.035298 5.191336 -1.905279 22 1 0 -0.281818 1.162895 -0.519816 23 6 0 7.155001 0.839950 -0.796254 24 6 0 -2.513556 2.600335 -0.934054 25 6 0 -3.306133 4.761759 -1.682434 26 6 0 8.674925 2.579271 -1.517839 27 1 0 7.831703 4.428057 -2.157412 28 1 0 -1.848734 6.193751 -2.280640 29 6 0 -3.549849 3.445444 -1.189569 30 6 0 8.427290 1.266586 -1.018789 31 1 0 6.965525 -0.158721 -0.413767 32 1 0 -2.687825 1.595397 -0.557803 33 1 0 -4.147550 5.418934 -1.878269 34 1 0 9.698404 2.898512 -1.689296 35 1 0 -4.574402 3.125900 -1.021827 36 1 0 9.264381 0.605984 -0.814883 37 6 0 -5.590415 0.110145 -0.295261 38 1 0 -4.887766 0.723957 -0.853084 39 6 0 -5.800622 0.370857 1.061523 40 6 0 -6.265482 -0.913103 -0.965028 41 6 0 -6.746013 -0.449792 1.796235 42 6 0 -5.129814 1.406327 1.743405 43 6 0 -6.062817 -1.173436 -2.334308 44 6 0 -7.211741 -1.731759 -0.230261 45 6 0 -7.419014 -1.473589 1.126294 46 6 0 -6.954851 -0.183223 3.163228 47 6 0 -7.891818 -2.757660 -0.914058 48 6 0 -6.741103 -2.182756 -2.993821 49 1 0 -5.356192 -0.557421 -2.885453 50 6 0 -5.346804 1.655411 3.087749 51 1 0 -4.428131 2.031637 1.196880 52 1 0 -8.127396 -2.087254 1.677483 53 6 0 -7.684785 -3.001160 -2.260280 54 1 0 -8.600880 -3.372719 -0.365155 55 6 0 -6.545451 -2.449063 -4.383860 56 6 0 -6.287915 0.834894 3.821182 57 6 0 -4.671807 2.705789 3.782465 58 1 0 -7.662378 -0.798494 3.713911 59 6 0 -8.374354 -4.037385 -2.961710 60 6 0 -6.494698 1.111719 5.207430 61 6 0 -4.902521 2.931229 5.103472 62 6 0 -7.226513 -3.446561 -5.008479 63 1 0 -5.838625 -1.832924 -4.932670 64 1 0 -3.969305 3.322133 3.228429 65 6 0 -5.827200 2.121745 5.826790 66 6 0 -8.154758 -4.253006 -4.286314 67 1 0 -9.081478 -4.651356 -2.410864 68 1 0 -7.199785 0.494915 5.757613 69 1 0 -4.382954 3.733371 5.617993 70 1 0 -7.067939 -3.635882 -6.065387 71 1 0 -5.994912 2.319764 6.880649 72 1 0 -8.686914 -5.044065 -4.805115 73 6 0 4.092658 -1.422272 1.991710 74 1 0 4.201245 -0.706078 2.802085 75 6 0 2.820754 -1.667676 1.468602 76 6 0 5.228978 -2.069539 1.503011 77 6 0 2.676578 -2.619076 0.382081 78 6 0 1.670536 -1.020107 1.957617 79 6 0 6.515194 -1.823529 2.022567 80 6 0 5.084186 -3.025608 0.420421 81 6 0 3.813007 -3.267307 -0.104795 82 6 0 1.392229 -2.854698 -0.145853 83 6 0 6.234176 -3.677356 -0.064944 84 6 0 7.636675 -2.469467 1.533316 85 1 0 6.625499 -1.104094 2.830318 86 6 0 0.413603 -1.266118 1.432110 87 1 0 1.777167 -0.307989 2.771656 88 1 0 3.705021 -3.981157 -0.917310 89 6 0 7.491224 -3.429055 0.457201 90 1 0 6.126641 -4.395746 -0.873952 91 6 0 8.944603 -2.223504 2.053992 92 6 0 0.270189 -2.211066 0.343480 93 6 0 -0.758217 -0.617177 1.926902 94 1 0 1.283557 -3.564459 -0.961743 95 6 0 8.661833 -4.088702 -0.028750 96 6 0 -1.035789 -2.443432 -0.188667 97 6 0 -1.982419 -0.875461 1.391080 98 6 0 10.029529 -2.875513 1.557065 99 1 0 9.052519 -1.502322 2.859613 100 1 0 -0.650458 0.087156 2.746176 101 6 0 -2.122630 -1.800606 0.314373 102 6 0 9.885843 -3.823566 0.500857 103 1 0 8.551417 -4.809705 -0.834114 104 1 0 -1.141614 -3.149483 -1.006814 105 1 0 -2.865409 -0.381866 1.782580 106 1 0 11.016267 -2.679489 1.964428 107 1 0 -3.109640 -1.984549 -0.098068 108 1 0 10.765614 -4.333411 0.121105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0489633 0.0164679 0.0154061 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8316.1514610896 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21110841 A.U. after 12 cycles Convg = 0.7979D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000121014 0.000089796 -0.000050627 2 1 -0.000070819 -0.000010421 -0.000006508 3 6 -0.000542379 -0.000369742 0.000061562 4 6 -0.000574177 0.000098979 0.000069687 5 6 0.000597784 -0.000120710 -0.000072276 6 6 0.000055554 0.000589158 -0.000038973 7 6 0.000090129 -0.000432030 -0.000031682 8 6 0.000591544 0.000288190 -0.000069114 9 6 -0.000205766 -0.000106359 0.000074380 10 6 -0.000102488 0.000403627 0.000065692 11 6 -0.000109699 -0.000612238 0.000070315 12 6 -0.000146900 0.000427339 0.000047755 13 1 -0.000094285 0.000046101 -0.000009363 14 6 -0.000090983 -0.000622166 0.000025775 15 1 -0.000069615 -0.000067770 -0.000009016 16 1 0.000054648 -0.000019701 0.000020364 17 6 0.000113024 0.000493911 -0.000058187 18 1 0.000037401 0.000065147 0.000015230 19 6 -0.000093557 -0.000569454 -0.000002091 20 6 0.000142053 -0.000323423 -0.000027442 21 6 -0.000096579 0.000631549 -0.000016818 22 1 0.000060077 -0.000109264 0.000021627 23 6 0.000114177 -0.000646867 0.000034771 24 6 0.000033272 0.000513914 -0.000020719 25 6 0.000553031 -0.000443431 -0.000000219 26 6 0.000512554 0.000444877 0.000025654 27 1 -0.000089193 0.000050044 -0.000015273 28 1 -0.000045463 -0.000077828 -0.000013897 29 6 -0.000485694 -0.000335335 0.000019745 30 6 -0.000676462 0.000344845 0.000006791 31 1 0.000019180 0.000081659 0.000010460 32 1 0.000058450 -0.000070784 0.000033299 33 1 -0.000057687 -0.000102900 -0.000013917 34 1 -0.000115062 0.000068605 0.000006535 35 1 0.000101671 -0.000125527 -0.000039029 36 1 0.000050194 0.000128848 0.000032815 37 6 0.000165464 -0.000123201 -0.000012014 38 1 -0.000033878 0.000006842 0.000091518 39 6 -0.000617753 0.000386482 -0.000185387 40 6 -0.000498743 0.000273390 0.000287337 41 6 0.000538189 -0.000335829 -0.000306430 42 6 0.000203797 -0.000082771 0.000485333 43 6 0.000027031 -0.000037891 -0.000437162 44 6 0.000635708 -0.000361147 0.000160393 45 6 -0.000242369 0.000125349 0.000004680 46 6 -0.000078819 0.000044511 0.000524514 47 6 -0.000263302 0.000127048 -0.000508205 48 6 -0.000169269 0.000048709 0.000485671 49 1 -0.000115255 0.000046365 0.000103809 50 6 -0.000240884 0.000089303 -0.000520186 51 1 -0.000060606 -0.000026680 -0.000091843 52 1 0.000075100 -0.000047799 -0.000041430 53 6 0.000285327 -0.000121464 0.000450218 54 1 0.000091680 -0.000057544 0.000035053 55 6 -0.000124402 0.000030407 -0.000535255 56 6 0.000070083 -0.000044850 -0.000496035 57 6 0.000096018 -0.000053165 0.000552082 58 1 0.000062169 -0.000042319 -0.000089221 59 6 -0.000120173 0.000045214 -0.000593935 60 6 0.000109576 -0.000041457 0.000590409 61 6 0.000285267 -0.000202244 -0.000418786 62 6 0.000411370 -0.000252359 0.000246649 63 1 -0.000105016 0.000046708 0.000116055 64 1 -0.000111089 0.000031870 -0.000044807 65 6 -0.000490570 0.000278267 -0.000210645 66 6 -0.000331347 0.000213195 0.000447599 67 1 0.000089213 -0.000049475 0.000046112 68 1 0.000040401 -0.000031901 -0.000103386 69 1 -0.000099867 0.000038415 0.000009311 70 1 -0.000089367 0.000041084 0.000035758 71 1 0.000052765 -0.000021029 0.000000735 72 1 0.000078971 -0.000030287 0.000002151 73 6 0.000065263 0.000269188 0.000319785 74 1 0.000032465 0.000081977 -0.000021338 75 6 -0.000167364 -0.000523620 -0.000538847 76 6 -0.000223376 -0.000013773 -0.000587958 77 6 0.000213340 0.000024993 0.000507326 78 6 0.000037110 0.000899847 0.000192396 79 6 0.000032823 -0.000307196 0.000298957 80 6 0.000176328 0.000378114 0.000504829 81 6 -0.000077679 -0.000383045 -0.000331532 82 6 -0.000127072 -0.000093509 -0.000355858 83 6 0.000004289 -0.000716445 -0.000190925 84 6 -0.000122871 0.000318818 -0.000281014 85 1 -0.000016620 0.000116867 -0.000188906 86 6 0.000020560 -0.000830348 -0.000083224 87 1 0.000085862 0.000056668 0.000139595 88 1 -0.000004891 -0.000052318 -0.000085347 89 6 0.000046076 0.000528773 0.000125945 90 1 0.000051682 0.000058656 0.000060335 91 6 0.000070401 -0.000615637 0.000023791 92 6 0.000151721 -0.000110345 0.000129855 93 6 0.000021167 0.001177629 -0.000006687 94 1 -0.000058509 -0.000167400 -0.000202565 95 6 0.000052556 -0.000661255 0.000008497 96 6 -0.000101754 -0.000234713 -0.000311063 97 6 0.000299271 -0.000439626 0.000843921 98 6 0.000076926 0.000305769 0.000262295 99 1 -0.000076502 0.000109464 -0.000276651 100 1 0.000141050 0.000078708 0.000278694 101 6 -0.000024240 0.000396577 -0.000351910 102 6 -0.000056876 0.000299212 -0.000358950 103 1 0.000093166 0.000109608 0.000184540 104 1 -0.000096792 -0.000223424 -0.000297391 105 1 0.000186240 0.000562498 0.000234689 106 1 -0.000009790 -0.000027444 -0.000121271 107 1 0.000079806 0.000077744 0.000106651 108 1 0.000061866 0.000038602 0.000141371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177629 RMS 0.000276451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 Eigenvalues --- -0.00020 -0.00001 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00004 0.00042 Eigenvalues --- 0.00044 0.00052 0.00060 0.00084 0.00100 Eigenvalues --- 0.00124 0.00128 0.00171 0.00299 0.00299 Eigenvalues --- 0.00299 0.00324 0.00326 0.00335 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00914 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01436 0.01501 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01610 0.02468 0.02508 Eigenvalues --- 0.02524 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02824 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04070 0.04592 0.04598 0.04609 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05872 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06051 0.06691 0.06808 0.06810 Eigenvalues --- 0.06812 0.06816 0.06818 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07634 0.07661 0.07670 0.07673 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09791 0.09872 0.10079 0.10172 Eigenvalues --- 0.10278 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11235 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11383 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12178 0.12210 Eigenvalues --- 0.12299 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14687 0.14747 0.14944 Eigenvalues --- 0.14945 0.14948 0.14980 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22194 Eigenvalues --- 0.22288 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33960 0.34023 0.34331 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37374 0.37694 Eigenvalues --- 0.37695 0.37697 0.37749 0.39060 0.40053 Eigenvalues --- 0.40691 0.40829 0.43045 0.43047 0.43048 Eigenvalues --- 0.45322 0.45371 0.45547 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54782 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58577 0.63048 0.63052 Eigenvalues --- 0.63068 0.67309 0.67328 0.67390 0.71256 Eigenvalues --- 0.71302 0.71402 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06030 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21650 1.27471 1.27598 Eigenvalues --- 1.28021 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39018 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49845 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56435 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72677 1.72686 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-2.94060995D-04 EMin=-1.95743134D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -1.51D-04. Quartic linear search produced a step of 0.00809. TrRot= -0.000650 0.000484 0.001103 0.286327 0.000302 -0.286411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.03724 0.00012 0.00015 0.01106 0.00999 12.04724 Y1 -0.80857 0.00009 0.00009 -0.09436 -0.09495 -0.90351 Z1 -1.75811 -0.00005 -0.00014 0.04467 0.04222 -1.71589 X2 14.09138 -0.00007 0.00015 0.01106 0.00999 14.10137 Y2 -0.86060 -0.00001 0.00007 -0.10209 -0.10286 -0.96346 Z2 -1.75092 -0.00001 -0.00018 0.07771 0.07464 -1.67628 X3 10.81519 -0.00054 0.00017 0.01998 0.01910 10.83429 Y3 1.52911 -0.00037 0.00009 -0.08933 -0.08981 1.43930 Z3 -1.81929 0.00006 -0.00013 0.01839 0.01610 -1.80319 X4 10.69817 -0.00057 0.00013 0.00252 0.00125 10.69942 Y4 -3.08194 0.00010 0.00010 -0.08978 -0.09023 -3.17217 Z4 -1.70721 0.00007 -0.00012 0.03041 0.02856 -1.67864 X5 8.07330 0.00060 0.00018 0.01977 0.01889 8.09219 Y5 1.59602 -0.00012 0.00012 -0.07935 -0.07958 1.51644 Z5 -1.82946 -0.00007 -0.00009 -0.02360 -0.02506 -1.85452 X6 12.15168 0.00006 0.00020 0.02801 0.02734 12.17902 Y6 3.83041 0.00059 0.00008 -0.09380 -0.09441 3.73600 Z6 -1.86971 -0.00004 -0.00017 0.03304 0.03014 -1.83957 X7 11.91568 0.00009 0.00011 -0.00740 -0.00886 11.90682 Y7 -5.44748 -0.00043 0.00009 -0.09507 -0.09563 -5.54310 Z7 -1.64472 -0.00003 -0.00013 0.05981 0.05780 -1.58692 X8 7.95638 0.00059 0.00013 0.00234 0.00107 7.95744 Y8 -3.01260 0.00029 0.00013 -0.07918 -0.07938 -3.09198 Z8 -1.71538 -0.00007 -0.00008 -0.01399 -0.01501 -1.73039 X9 6.73173 -0.00021 0.00015 0.01137 0.01028 6.74201 Y9 -0.67524 -0.00011 0.00014 -0.07447 -0.07457 -0.74981 Z9 -1.77609 0.00007 -0.00006 -0.04003 -0.04088 -1.81697 X10 6.84716 -0.00010 0.00020 0.02829 0.02760 6.87476 Y10 3.95795 0.00040 0.00013 -0.07512 -0.07524 3.88271 Z10 -1.89172 0.00007 -0.00008 -0.04704 -0.04834 -1.94006 X11 6.61314 -0.00011 0.00011 -0.00703 -0.00851 6.60464 Y11 -5.30936 -0.00061 0.00014 -0.07360 -0.07367 -5.38303 Z11 -1.65853 0.00007 -0.00006 -0.02958 -0.03000 -1.68853 X12 10.57351 -0.00015 0.00009 -0.01676 -0.01842 10.55509 Y12 -7.69092 0.00043 0.00011 -0.09012 -0.09054 -7.78146 Z12 -1.59060 0.00005 -0.00011 0.04648 0.04508 -1.54553 X13 13.97000 -0.00009 0.00011 -0.00733 -0.00879 13.96121 Y13 -5.50388 0.00005 0.00008 -0.10390 -0.10463 -5.60851 Z13 -1.63924 -0.00001 -0.00016 0.09457 0.09194 -1.54729 X14 10.92451 -0.00009 0.00022 0.03612 0.03563 10.96014 Y14 6.13786 -0.00062 0.00009 -0.08907 -0.08958 6.04827 Z14 -1.93195 0.00003 -0.00016 0.00903 0.00628 -1.92567 X15 14.20607 -0.00007 0.00020 0.02802 0.02735 14.23343 Y15 3.78290 -0.00007 0.00005 -0.10063 -0.10143 3.68147 Z15 -1.86103 -0.00001 -0.00020 0.06440 0.06087 -1.80016 X16 4.67834 0.00005 0.00015 0.01140 0.01031 4.68865 Y16 -0.62127 -0.00002 0.00015 -0.06678 -0.06669 -0.68796 Z16 -1.77580 0.00002 -0.00003 -0.07327 -0.07350 -1.84930 X17 7.83698 0.00011 0.00009 -0.01667 -0.01834 7.81864 Y17 -7.61986 0.00049 0.00014 -0.07887 -0.07904 -7.69890 Z17 -1.59642 -0.00006 -0.00008 -0.00005 -0.00063 -1.59706 X18 4.55971 0.00004 0.00011 -0.00689 -0.00838 4.55134 Y18 -5.25650 0.00007 0.00017 -0.06537 -0.06525 -5.32175 Z18 -1.65714 0.00002 -0.00004 -0.06491 -0.06471 -1.72185 X19 11.79401 -0.00009 0.00007 -0.02758 -0.02944 11.76458 Y19 -10.09883 -0.00057 0.00010 -0.09565 -0.09618 -10.19501 Z19 -1.52543 0.00000 -0.00012 0.07875 0.07719 -1.44824 X20 8.18879 0.00014 0.00022 0.03609 0.03560 8.22438 Y20 6.20062 -0.00032 0.00012 -0.07943 -0.07969 6.12094 Z20 -1.94447 -0.00003 -0.00012 -0.03119 -0.03311 -1.97758 X21 12.26291 -0.00010 0.00025 0.04416 0.04389 12.30681 Y21 8.48314 0.00063 0.00007 -0.09354 -0.09418 8.38896 Z21 -1.98551 -0.00002 -0.00020 0.02360 0.02022 -1.96528 X22 4.79340 0.00006 0.00020 0.02820 0.02751 4.82091 Y22 4.01273 -0.00011 0.00015 -0.06785 -0.06779 3.94494 Z22 -1.89158 0.00002 -0.00004 -0.07812 -0.07879 -1.97037 X23 6.48542 0.00011 0.00006 -0.02710 -0.02898 6.45645 Y23 -9.95708 -0.00065 0.00015 -0.07288 -0.07292 -10.03001 Z23 -1.53249 0.00003 -0.00006 -0.01363 -0.01360 -1.54609 X24 6.95786 0.00003 0.00025 0.04433 0.04404 7.00190 Y24 8.60385 0.00051 0.00013 -0.07537 -0.07552 8.52834 Z24 -2.01163 -0.00002 -0.00012 -0.05399 -0.05576 -2.06739 X25 11.01022 0.00055 0.00028 0.05176 0.05168 11.06190 Y25 10.72597 -0.00044 0.00008 -0.08902 -0.08956 10.63642 Z25 -2.04984 0.00000 -0.00021 0.00055 -0.00267 -2.05251 X26 10.42701 0.00051 0.00005 -0.03742 -0.03947 10.38755 Y26 -12.27487 0.00044 0.00012 -0.09017 -0.09056 -12.36543 Z26 -1.46770 0.00003 -0.00010 0.06600 0.06504 -1.40265 X27 13.84676 -0.00009 0.00007 -0.02751 -0.02936 13.81740 Y27 -10.15165 0.00005 0.00009 -0.10520 -0.10590 -10.25756 Z27 -1.52289 -0.00002 -0.00015 0.11444 0.11227 -1.41063 X28 14.31552 -0.00005 0.00025 0.04413 0.04386 14.35939 Y28 8.43360 -0.00008 0.00004 -0.10001 -0.10085 8.33275 Z28 -1.97449 -0.00001 -0.00024 0.05392 0.04992 -1.92457 X29 8.31522 -0.00049 0.00027 0.05197 0.05188 8.36710 Y29 10.78867 -0.00034 0.00011 -0.07966 -0.07994 10.70872 Z29 -2.06419 0.00002 -0.00017 -0.03874 -0.04114 -2.10533 X30 7.73318 -0.00068 0.00004 -0.03713 -0.03919 7.69400 Y30 -12.20352 0.00034 0.00014 -0.07866 -0.07881 -12.28233 Z30 -1.46931 0.00001 -0.00007 0.01900 0.01885 -1.45046 X31 4.43383 0.00002 0.00007 -0.02689 -0.02876 4.40507 Y31 -9.90069 0.00008 0.00018 -0.06407 -0.06392 -9.96461 Z31 -1.52889 0.00001 -0.00004 -0.05030 -0.04965 -1.57854 X32 4.90368 0.00006 0.00025 0.04417 0.04388 4.94755 Y32 8.62973 -0.00007 0.00015 -0.06817 -0.06813 8.56160 Z32 -2.02095 0.00003 -0.00008 -0.08385 -0.08499 -2.10594 X33 12.05392 -0.00006 0.00029 0.05858 0.05865 12.11257 Y33 12.49133 -0.00010 0.00007 -0.09266 -0.09329 12.39804 Z33 -2.09071 -0.00001 -0.00024 0.01179 0.00809 -2.08262 X34 11.38387 -0.00012 0.00002 -0.04516 -0.04736 11.33651 Y34 -14.08917 0.00007 0.00011 -0.09427 -0.09474 -14.18391 Z34 -1.41900 0.00001 -0.00011 0.09135 0.09027 -1.32873 X35 7.35999 0.00010 0.00030 0.05775 0.05782 7.41781 Y35 12.60474 -0.00013 0.00012 -0.07670 -0.07690 12.52784 Z35 -2.11981 -0.00004 -0.00017 -0.05651 -0.05880 -2.17861 X36 6.67694 0.00005 0.00003 -0.04590 -0.04810 6.62884 Y36 -13.96159 0.00013 0.00015 -0.07390 -0.07394 -14.03553 Z36 -1.41699 0.00003 -0.00005 0.00993 0.01026 -1.40673 X37 1.32440 0.00017 0.00011 -0.03661 -0.03687 1.28754 Y37 13.58676 -0.00012 0.00019 0.01868 0.01900 13.60575 Z37 -2.93027 -0.00001 0.00013 -0.01117 -0.01147 -2.94174 X38 2.96236 -0.00003 0.00016 -0.03805 -0.03849 2.92387 Y38 12.44803 0.00001 0.00026 0.01810 0.01830 12.46633 Z38 -3.42031 0.00009 0.00018 -0.01467 -0.01529 -3.43560 X39 0.82378 -0.00062 0.00002 -0.02906 -0.02862 0.79515 Y39 14.10842 0.00039 0.00017 0.02024 0.02079 14.12921 Z39 -0.39028 -0.00019 0.00011 -0.01000 -0.01022 -0.40050 X40 -0.20930 -0.00050 0.00012 -0.04329 -0.04402 -0.25332 Y40 14.50257 0.00027 0.00012 0.01548 0.01569 14.51827 Z40 -4.87383 0.00029 0.00009 -0.00751 -0.00748 -4.88131 X41 -1.36046 0.00054 -0.00004 -0.02697 -0.02628 -1.38675 Y41 15.64159 -0.00034 0.00008 0.02124 0.02194 15.66353 Z41 0.24442 -0.00031 0.00005 -0.00478 -0.00456 0.23986 X42 2.36964 0.00020 0.00001 -0.02549 -0.02457 2.34507 Y42 13.20478 -0.00008 0.00022 0.01905 0.01970 13.22448 Z42 1.58202 0.00049 0.00015 -0.01360 -0.01415 1.56787 X43 0.29815 0.00003 0.00020 -0.05451 -0.05595 0.24221 Y43 13.99463 -0.00004 0.00014 0.00950 0.00947 14.00410 Z43 -7.43677 -0.00044 0.00011 -0.00853 -0.00858 -7.44535 X44 -2.39033 0.00064 0.00005 -0.04051 -0.04100 -2.43133 Y44 16.03798 -0.00036 0.00003 0.01749 0.01784 16.05582 Z44 -4.23786 0.00016 0.00004 -0.00217 -0.00169 -4.23955 X45 -2.89444 -0.00024 -0.00003 -0.03171 -0.03149 -2.92593 Y45 16.55338 0.00013 0.00002 0.02077 0.02137 16.57475 Z45 -1.69950 0.00000 0.00002 -0.00110 -0.00054 -1.70004 X46 -1.85723 -0.00008 -0.00013 -0.02105 -0.01966 -1.87689 Y46 16.16290 0.00004 0.00006 0.02051 0.02145 16.18434 Z46 2.80648 0.00052 0.00004 -0.00377 -0.00347 2.80301 X47 -3.92079 -0.00026 0.00006 -0.04743 -0.04840 -3.96919 Y47 16.96180 0.00013 -0.00004 0.01413 0.01438 16.97618 Z47 -6.20867 -0.00051 0.00000 0.00208 0.00288 -6.20579 X48 -1.21889 -0.00017 0.00020 -0.06253 -0.06444 -1.28333 Y48 14.92114 0.00005 0.00006 0.00454 0.00440 14.92554 Z48 -9.35361 0.00049 0.00008 -0.00460 -0.00432 -9.35793 X49 1.93665 -0.00012 0.00025 -0.05722 -0.05884 1.87782 Y49 12.84942 0.00005 0.00021 0.00777 0.00763 12.85705 Z49 -7.91299 0.00010 0.00016 -0.01318 -0.01356 -7.92655 X50 1.85503 -0.00024 -0.00008 -0.02123 -0.01962 1.83541 Y50 13.73502 0.00009 0.00019 0.01613 0.01700 13.75203 Z50 4.09151 -0.00052 0.00013 -0.01191 -0.01238 4.07913 X51 4.01996 -0.00006 0.00005 -0.02689 -0.02615 3.99381 Y51 12.07184 -0.00003 0.00028 0.01858 0.01911 12.09095 Z51 1.11929 -0.00009 0.00019 -0.01728 -0.01818 1.10111 X52 -4.52935 0.00008 -0.00008 -0.02976 -0.02937 -4.55871 Y52 17.70260 -0.00005 -0.00005 0.02166 0.02237 17.72497 Z52 -1.22193 -0.00004 -0.00003 0.00285 0.00374 -1.21819 X53 -3.39795 0.00029 0.00013 -0.05852 -0.06018 -3.45814 Y53 16.45178 -0.00012 -0.00003 0.00780 0.00780 16.45958 Z53 -8.71929 0.00045 0.00002 0.00082 0.00154 -8.71775 X54 -5.55682 0.00009 0.00001 -0.04481 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-0.07815 -0.08099 -4.45765 Y66 16.86546 0.00021 -0.00009 -0.00477 -0.00513 16.86033 Z66 -13.18187 0.00045 0.00000 0.00389 0.00484 -13.17703 X67 -6.57230 0.00009 0.00009 -0.06312 -0.06510 -6.63740 Y67 18.53622 -0.00005 -0.00017 0.00603 0.00602 18.54224 Z67 -10.25239 0.00005 -0.00006 0.00903 0.01042 -10.24197 X68 -2.45676 0.00004 -0.00028 -0.01310 -0.01035 -2.46711 Y68 16.92363 -0.00003 0.00002 0.01479 0.01616 16.93979 Z68 7.80193 -0.00010 0.00001 -0.00204 -0.00165 7.80028 X69 4.08188 -0.00010 -0.00020 -0.01674 -0.01363 4.06825 Y69 12.67594 0.00004 0.00024 0.00238 0.00362 12.67956 Z69 10.05130 0.00001 0.00018 -0.01593 -0.01690 10.03439 X70 -1.81773 -0.00009 0.00034 -0.09238 -0.09601 -1.91375 Y70 14.96784 0.00004 0.00001 -0.01564 -0.01633 14.95150 Z70 -15.77642 0.00004 0.00006 -0.00215 -0.00171 -15.77813 X71 0.32596 0.00005 -0.00031 -0.01199 -0.00844 0.31752 Y71 15.28600 -0.00002 0.00010 0.00587 0.00738 15.29338 Z71 11.14178 0.00000 0.00009 -0.00772 -0.00792 11.13386 X72 -5.56454 0.00008 0.00023 -0.08443 -0.08763 -5.65217 Y72 17.59257 -0.00003 -0.00015 -0.00815 -0.00859 17.58398 Z72 -14.68765 0.00000 -0.00004 0.00734 0.00854 -14.67911 X73 -0.16753 0.00007 -0.00020 -0.03441 -0.03523 -0.20276 Y73 -4.85296 0.00027 -0.00018 0.06032 0.06078 -4.79218 Z73 1.50193 0.00032 0.00005 0.01363 0.01525 1.51719 X74 0.57845 0.00003 -0.00012 -0.05149 -0.05167 0.52679 Y74 -4.80347 0.00008 -0.00015 0.05230 0.05288 -4.75059 Z74 3.41505 -0.00002 0.00004 0.01770 0.01909 3.43414 X75 -0.60502 -0.00017 -0.00024 -0.02663 -0.02765 -0.63267 Y75 -2.57774 -0.00052 -0.00019 0.06638 0.06675 -2.51099 Z75 0.23651 -0.00054 0.00004 0.02065 0.02219 0.25870 X76 -0.65876 -0.00022 -0.00024 -0.01070 -0.01208 -0.67084 Y76 -7.18947 -0.00001 -0.00019 0.06512 0.06550 -7.12397 Z76 0.37970 -0.00059 0.00006 -0.00011 0.00185 0.38155 X77 -1.58936 0.00021 -0.00035 -0.01355 -0.01543 -1.60479 Y77 -2.64398 0.00002 -0.00022 0.07567 0.07587 -2.56811 Z77 -2.32260 0.00051 0.00006 0.01687 0.01872 -2.30388 X78 -0.11736 0.00004 -0.00013 -0.02290 -0.02329 -0.14065 Y78 -0.21522 0.00090 -0.00017 0.06351 0.06396 -0.15126 Z78 1.35752 0.00019 0.00002 0.02847 0.02965 1.38717 X79 -0.21387 0.00003 -0.00019 -0.01034 -0.01150 -0.22537 Y79 -9.49130 -0.00031 -0.00018 0.06007 0.06053 -9.43077 Z79 1.64126 0.00030 0.00007 -0.00920 -0.00716 1.63410 X80 -1.65403 0.00018 -0.00030 0.02305 0.02086 -1.63316 Y80 -7.25587 0.00038 -0.00021 0.07609 0.07631 -7.17956 Z80 -2.17557 0.00050 0.00007 -0.00852 -0.00626 -2.18183 X81 -2.08344 -0.00008 -0.00038 0.01207 0.00963 -2.07381 Y81 -4.98093 -0.00038 -0.00023 0.08018 0.08031 -4.90062 Z81 -3.44222 -0.00033 0.00007 0.00269 0.00488 -3.43734 X82 -2.01002 -0.00013 -0.00042 -0.01874 -0.02087 -2.03089 Y82 -0.34270 -0.00009 -0.00024 0.08027 0.08038 -0.26231 Z82 -3.59201 -0.00036 0.00006 0.02700 0.02877 -3.56323 X83 -2.15148 0.00000 -0.00026 0.07538 0.07271 -2.07877 Y83 -9.61914 -0.00072 -0.00022 0.08266 0.08281 -9.53633 Z83 -3.29286 -0.00019 0.00007 -0.02859 -0.02600 -3.31886 X84 -0.70654 -0.00012 -0.00016 0.04095 0.03929 -0.66725 Y84 -11.79977 0.00032 -0.00018 0.06661 0.06701 -11.73276 Z84 0.51680 -0.00028 0.00007 -0.02899 -0.02663 0.49018 X85 0.54000 -0.00002 -0.00016 -0.04426 -0.04482 0.49517 Y85 -9.44410 0.00012 -0.00015 0.05070 0.05129 -9.39281 Z85 3.55208 -0.00019 0.00006 -0.00143 0.00040 3.55248 X86 -0.55014 0.00002 -0.00016 -0.01161 -0.01221 -0.56235 Y86 2.03183 -0.00083 -0.00018 0.07011 0.07047 2.10230 Z86 0.08959 -0.00008 0.00001 0.03454 0.03564 0.12523 X87 0.61854 0.00009 -0.00001 -0.02283 -0.02254 0.59600 Y87 -0.16322 0.00006 -0.00015 0.05715 0.05772 -0.10550 Z87 3.27421 0.00014 0.00000 0.02875 0.02969 3.30389 X88 -2.82375 0.00000 -0.00045 0.03087 0.02781 -2.79594 Y88 -5.03089 -0.00005 -0.00026 0.08776 0.08776 -4.94312 Z88 -5.35753 -0.00009 0.00008 -0.00200 0.00042 -5.35711 X89 -1.71243 0.00005 -0.00018 0.09125 0.08883 -1.62360 Y89 -11.86580 0.00053 -0.00020 0.07896 0.07921 -11.78660 Z89 -2.02938 0.00013 0.00007 -0.04059 -0.03795 -2.06732 X90 -2.90192 0.00005 -0.00029 0.10986 0.10661 -2.79531 Y90 -9.67122 0.00006 -0.00024 0.09118 0.09122 -9.58000 Z90 -5.20483 0.00006 0.00007 -0.03666 -0.03386 -5.23869 X91 -0.25642 0.00007 -0.00009 0.05161 0.05019 -0.20623 Y91 -14.14204 -0.00062 -0.00017 0.06263 0.06311 -14.07893 Z91 1.78340 0.00002 0.00007 -0.04040 -0.03797 1.74543 X92 -1.52159 0.00015 -0.00032 -0.01775 -0.01926 -1.54085 Y92 1.96610 -0.00011 -0.00022 0.07780 0.07799 2.04409 Z92 -2.46897 0.00013 0.00004 0.03534 0.03675 -2.43222 X93 -0.06992 0.00002 -0.00001 0.01150 0.01158 -0.05834 Y93 4.43524 0.00118 -0.00015 0.06885 0.06929 4.50453 Z93 1.21864 -0.00001 -0.00002 0.03856 0.03928 1.25792 X94 -2.74114 -0.00006 -0.00054 -0.01793 -0.02073 -2.76188 Y94 -0.39023 -0.00017 -0.00027 0.08683 0.08680 -0.30342 Z94 -5.51074 -0.00020 0.00008 0.02632 0.02832 -5.48241 X95 -2.21755 0.00005 -0.00010 0.16301 0.16014 -2.05741 Y95 -14.26997 -0.00066 -0.00020 0.08693 0.08711 -14.18286 Z95 -3.14989 0.00001 0.00006 -0.06476 -0.06179 -3.21168 X96 -1.93981 -0.00010 -0.00038 -0.01720 -0.01893 -1.95874 Y96 4.30854 -0.00023 -0.00023 0.08313 0.08323 4.39177 Z96 -3.74680 -0.00031 0.00004 0.04436 0.04570 -3.70110 X97 -0.50821 0.00030 -0.00003 0.02121 0.02108 -0.48713 Y97 6.61710 -0.00044 -0.00016 0.07521 0.07557 6.69267 Z97 -0.07084 0.00084 -0.00002 0.04481 0.04547 -0.02537 X98 -0.76482 0.00008 -0.00002 0.12144 0.11957 -0.64525 Y98 -16.38454 0.00031 -0.00016 0.07057 0.07099 -16.31355 Z98 0.63623 0.00026 0.00007 -0.06353 -0.06078 0.57545 X99 0.50124 -0.00008 -0.00010 0.00556 0.00470 0.50594 Y99 -14.08992 0.00011 -0.00014 0.05286 0.05347 -14.03645 Z99 3.69124 -0.00028 0.00007 -0.02998 -0.02776 3.66348 X100 0.64921 0.00014 0.00013 0.02389 0.02467 0.67388 Y100 4.48291 0.00008 -0.00013 0.06365 0.06422 4.54713 Z100 3.13972 0.00028 -0.00004 0.03611 0.03659 3.17631 X101 -1.45204 -0.00002 -0.00022 0.00332 0.00226 -1.44978 Y101 6.55199 0.00040 -0.00020 0.08205 0.08224 6.63422 Z101 -2.59502 -0.00035 0.00001 0.04861 0.04957 -2.54545 X102 -1.76323 -0.00006 -0.00002 0.18035 0.17775 -1.58548 Y102 -16.44956 0.00030 -0.00018 0.08331 0.08358 -16.36598 Z102 -1.86700 -0.00036 0.00006 -0.07651 -0.07349 -1.94049 X103 -2.97577 0.00009 -0.00010 0.20691 0.20348 -2.77229 Y103 -14.31737 0.00011 -0.00021 0.09616 0.09622 -14.22114 Z103 -5.05751 0.00018 0.00006 -0.07472 -0.07154 -5.12905 X104 -2.66216 -0.00010 -0.00054 -0.03074 -0.03319 -2.69535 Y104 4.25678 -0.00022 -0.00027 0.08881 0.08877 4.34555 Z104 -5.66672 -0.00030 0.00007 0.04689 0.04847 -5.61825 X105 -0.15066 0.00019 0.00011 0.04346 0.04388 -0.10678 Y105 8.43022 0.00056 -0.00014 0.07443 0.07486 8.50508 Z105 0.81594 0.00023 -0.00005 0.04740 0.04776 0.86370 X106 -0.41658 -0.00001 0.00004 0.13452 0.13285 -0.28373 Y106 -18.14784 -0.00003 -0.00016 0.06790 0.06839 -18.07945 Z106 1.62432 -0.00012 0.00006 -0.07278 -0.06999 1.55432 X107 -1.77589 0.00008 -0.00024 0.00736 0.00615 -1.76973 Y107 8.31936 0.00008 -0.00021 0.08632 0.08645 8.40581 Z107 -3.58431 0.00011 0.00001 0.05434 0.05525 -3.52906 X108 -2.15786 0.00006 0.00006 0.23944 0.23650 -1.92136 Y108 -18.26132 0.00004 -0.00019 0.08982 0.09004 -18.17128 Z108 -2.74396 0.00014 0.00006 -0.09581 -0.09254 -2.83650 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.236504 0.001800 NO RMS Displacement 0.055479 0.001200 NO Predicted change in Energy=-2.473489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.888638 4.284607 -1.856084 2 1 0 3.089029 5.287728 -2.225676 3 6 0 1.564824 3.888986 -1.650807 4 6 0 3.962909 3.429516 -1.600941 5 6 0 1.298881 2.549921 -1.156688 6 6 0 0.475714 4.745269 -1.904712 7 6 0 5.301109 3.820705 -1.803204 8 6 0 3.695374 2.090708 -1.107023 9 6 0 2.371719 1.693952 -0.900931 10 6 0 -0.037457 2.154567 -0.949507 11 6 0 4.781097 1.232016 -0.848838 12 6 0 6.359431 2.967212 -1.545028 13 1 0 5.504365 4.823465 -2.172884 14 6 0 -0.832617 4.344222 -1.697969 15 1 0 0.673293 5.748981 -2.274415 16 1 0 2.170688 0.692727 -0.527872 17 6 0 6.091118 1.631358 -1.052034 18 1 0 4.580329 0.230582 -0.476282 19 6 0 7.720236 3.356604 -1.745281 20 6 0 -1.095728 3.007736 -1.205371 21 6 0 -1.944631 5.204826 -1.953481 22 1 0 -0.238644 1.153507 -0.575350 23 6 0 7.197321 0.766154 -0.787895 24 6 0 -2.454092 2.612842 -0.999015 25 6 0 -3.221335 4.785023 -1.742891 26 6 0 8.741245 2.497694 -1.479700 27 1 0 7.921797 4.358484 -2.115638 28 1 0 -1.746271 6.207734 -2.322210 29 6 0 -3.480956 3.468301 -1.258500 30 6 0 8.476299 1.183486 -0.992976 31 1 0 6.994597 -0.233809 -0.415241 32 1 0 -2.640549 1.607398 -0.629071 33 1 0 -4.055226 5.450778 -1.942374 34 1 0 9.769640 2.809560 -1.637404 35 1 0 -4.509684 3.156455 -1.100409 36 1 0 9.305160 0.513952 -0.783961 37 6 0 -5.602044 0.124602 -0.308826 38 1 0 -4.894167 0.727735 -0.871672 39 6 0 -5.814101 0.402495 1.044254 40 6 0 -6.280559 -0.903110 -0.968292 41 6 0 -6.766534 -0.403734 1.785907 42 6 0 -5.137757 1.440660 1.716301 43 6 0 -6.073994 -1.182852 -2.333158 44 6 0 -7.234306 -1.706893 -0.226661 45 6 0 -7.444252 -1.430810 1.125949 46 6 0 -6.976157 -0.120934 3.149368 47 6 0 -7.917729 -2.737376 -0.899810 48 6 0 -6.754843 -2.197294 -2.982119 49 1 0 -5.361696 -0.578419 -2.889676 50 6 0 -5.354548 1.704946 3.057870 51 1 0 -4.430861 2.055388 1.164547 52 1 0 -8.157945 -2.033463 1.682276 53 6 0 -7.706561 -3.000124 -2.241899 54 1 0 -8.632545 -3.341014 -0.345856 55 6 0 -6.554115 -2.484038 -4.367362 56 6 0 -6.302800 0.898939 3.798089 57 6 0 -4.672151 2.756570 3.743320 58 1 0 -7.688898 -0.725310 3.705243 59 6 0 -8.398894 -4.041597 -2.932368 60 6 0 -6.509078 1.190902 5.181130 61 6 0 -4.902344 2.996412 5.061936 62 6 0 -7.237838 -3.486154 -4.981573 63 1 0 -5.841161 -1.879860 -4.921394 64 1 0 -3.964058 3.362003 3.184529 65 6 0 -5.834218 2.201495 5.791724 66 6 0 -8.174267 -4.276821 -4.252976 67 1 0 -9.112259 -4.643745 -2.376675 68 1 0 -7.219522 0.585032 5.736414 69 1 0 -4.376582 3.799089 5.569363 70 1 0 -7.074992 -3.691077 -6.035000 71 1 0 -6.001527 2.410778 6.843430 72 1 0 -8.708678 -5.071787 -4.763328 73 6 0 4.045179 -1.438969 2.028047 74 1 0 4.159200 -0.724648 2.837552 75 6 0 2.770813 -1.675372 1.505945 76 6 0 5.177510 -2.088161 1.536666 77 6 0 2.619436 -2.628879 0.423194 78 6 0 1.625584 -1.013310 1.989481 79 6 0 6.466258 -1.847586 2.052685 80 6 0 5.026102 -3.036905 0.451678 81 6 0 3.752154 -3.278193 -0.066941 82 6 0 1.332521 -2.861362 -0.099858 83 6 0 6.173234 -3.677659 -0.044845 84 6 0 7.584861 -2.482854 1.552490 85 1 0 6.581496 -1.137722 2.864566 86 6 0 0.366159 -1.248848 1.463897 87 1 0 1.738003 -0.295195 2.797563 88 1 0 3.639101 -3.989499 -0.879247 89 6 0 7.433262 -3.427437 0.469292 90 1 0 6.061244 -4.386360 -0.858250 91 6 0 8.895511 -2.237760 2.066587 92 6 0 0.215035 -2.204615 0.384880 93 6 0 -0.800085 -0.576320 1.947593 94 1 0 1.218041 -3.576749 -0.910186 95 6 0 8.601656 -4.067371 -0.033401 96 6 0 -1.093430 -2.431072 -0.144097 97 6 0 -2.026831 -0.825179 1.412271 98 6 0 9.978192 -2.870366 1.553517 99 1 0 9.007697 -1.531627 2.879928 100 1 0 -0.686309 0.139660 2.757308 101 6 0 -2.175055 -1.766321 0.348718 102 6 0 9.828825 -3.799271 0.487816 103 1 0 8.487087 -4.774317 -0.845862 104 1 0 -1.205624 -3.149288 -0.952397 105 1 0 -2.905346 -0.311348 1.794227 106 1 0 10.967224 -2.672502 1.954553 107 1 0 -3.163848 -1.944291 -0.062479 108 1 0 10.706985 -4.292066 0.094072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0490865 0.0164628 0.0154018 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8316.5873507296 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21099183 A.U. after 13 cycles Convg = 0.2488D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000086226 0.000293919 -0.000091829 2 1 -0.000278037 0.000056979 -0.000014723 3 6 -0.000696962 -0.000573837 0.000118688 4 6 -0.000742425 -0.000026781 0.000129761 5 6 0.000772733 -0.000050168 -0.000115065 6 6 0.000001850 0.000870813 -0.000072279 7 6 0.000097939 -0.000295327 -0.000072624 8 6 0.000739453 0.000462970 -0.000128006 9 6 -0.000149747 -0.000326041 0.000117815 10 6 -0.000096350 0.000322816 0.000085779 11 6 0.000021720 -0.001000759 0.000131160 12 6 -0.000246102 0.000369393 0.000093382 13 1 -0.000344822 0.000137371 -0.000017797 14 6 -0.000169693 -0.000846018 0.000066338 15 1 -0.000269040 -0.000022505 -0.000017282 16 1 0.000195092 -0.000086151 0.000051720 17 6 0.000151752 0.000742934 -0.000119758 18 1 0.000159685 0.000004303 0.000037431 19 6 -0.000106405 -0.000418203 -0.000023203 20 6 0.000256358 -0.000268908 -0.000040790 21 6 -0.000187758 0.000950392 -0.000026590 22 1 0.000235679 -0.000182503 0.000048653 23 6 0.000334552 -0.001116102 0.000083765 24 6 -0.000048572 0.000544678 0.000004045 25 6 0.000591248 -0.000669322 0.000022636 26 6 0.000417371 0.000506816 0.000020874 27 1 -0.000337708 0.000145185 -0.000028995 28 1 -0.000237690 -0.000038777 -0.000026246 29 6 -0.000433403 -0.000411190 0.000053937 30 6 -0.000841009 0.000689781 -0.000018941 31 1 0.000180311 0.000020370 0.000008479 32 1 0.000238623 -0.000054767 0.000068966 33 1 -0.000090743 -0.000141350 -0.000008454 34 1 -0.000284215 0.000315219 -0.000002379 35 1 0.000205996 -0.000265883 -0.000048924 36 1 0.000075494 0.000214594 0.000024322 37 6 0.000210204 -0.000124129 0.000034858 38 1 0.000045854 -0.000071457 0.000129988 39 6 -0.000625543 0.000422290 -0.000266197 40 6 -0.000507068 0.000308631 0.000286968 41 6 0.000609337 -0.000401539 -0.000382237 42 6 0.000283053 -0.000061833 0.000520055 43 6 0.000086663 -0.000066230 -0.000444127 44 6 0.000718919 -0.000431678 0.000216657 45 6 -0.000276755 0.000151414 -0.000019470 46 6 -0.000085400 0.000058652 0.000634312 47 6 -0.000315231 0.000160202 -0.000669998 48 6 -0.000153924 0.000057721 0.000506318 49 1 -0.000074143 0.000013784 0.000117841 50 6 -0.000195535 0.000069288 -0.000570018 51 1 0.000040967 -0.000120902 -0.000216454 52 1 0.000035815 -0.000023200 -0.000032762 53 6 0.000309187 -0.000140834 0.000577068 54 1 0.000052116 -0.000034010 0.000046707 55 6 -0.000074651 0.000012673 -0.000519828 56 6 0.000044697 -0.000050286 -0.000604576 57 6 0.000109701 -0.000048176 0.000594857 58 1 0.000026119 -0.000019477 -0.000084549 59 6 -0.000144572 0.000052227 -0.000796771 60 6 0.000140519 -0.000050285 0.000724990 61 6 0.000388164 -0.000265932 -0.000477469 62 6 0.000497522 -0.000310635 0.000212668 63 1 -0.000059568 0.000018352 0.000143062 64 1 -0.000071395 0.000004726 -0.000073256 65 6 -0.000638194 0.000377139 -0.000251812 66 6 -0.000453285 0.000301691 0.000616233 67 1 0.000048068 -0.000026366 0.000052639 68 1 0.000005076 -0.000006226 -0.000097876 69 1 -0.000111398 0.000056287 -0.000012649 70 1 -0.000100616 0.000061868 0.000093809 71 1 0.000048229 -0.000014681 0.000019653 72 1 0.000053536 -0.000014801 -0.000010686 73 6 0.000273886 0.001538618 0.000670823 74 1 0.000386339 0.000270813 0.000874906 75 6 0.000121892 -0.000222002 0.000092537 76 6 -0.000068438 -0.000275191 0.000031630 77 6 0.000328373 0.000615291 0.000821840 78 6 0.000046241 0.001096337 0.000207209 79 6 0.000392439 0.001980449 0.001041499 80 6 0.000324690 0.001443828 0.000672507 81 6 -0.000103870 -0.000631091 -0.000443232 82 6 0.000025904 0.000791894 -0.000197194 83 6 -0.000142155 -0.002058693 -0.000488864 84 6 -0.000134809 -0.000684740 0.000357092 85 1 0.000721042 0.000604688 0.001606142 86 6 0.000333451 -0.000324211 0.000409015 87 1 0.000052692 -0.000071013 0.000115716 88 1 -0.000342330 -0.000282802 -0.000948125 89 6 0.000046150 0.001739012 -0.000203431 90 1 -0.000630916 -0.000446476 -0.001672464 91 6 0.000676172 0.003102534 0.001403797 92 6 0.000108922 -0.000218376 0.000309196 93 6 -0.000155882 0.000253785 -0.000239532 94 1 -0.000005457 -0.000111172 -0.000135796 95 6 -0.000092051 -0.002990285 -0.000227131 96 6 0.000310206 0.001679985 0.000297397 97 6 0.000208858 -0.000354852 0.000557806 98 6 0.000209580 -0.002754604 0.000563857 99 1 0.000941816 0.000805457 0.002176051 100 1 -0.000161831 -0.000267947 -0.000387884 101 6 -0.000238131 -0.001280179 -0.000784367 102 6 -0.000892396 0.001200256 -0.002620106 103 1 -0.000827132 -0.000594965 -0.002143992 104 1 0.000275938 0.000060175 0.000484718 105 1 -0.000271524 -0.000866843 -0.000637210 106 1 -0.000100644 -0.000007286 -0.000180157 107 1 -0.000000829 -0.000100297 0.000040332 108 1 -0.000684067 -0.002338304 -0.001716397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102534 RMS 0.000614202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 DE= 1.17D-04 DEPred=-2.47D-04 R=-4.71D-01 Trust test=-4.71D-01 RLast= 9.99D-01 DXMaxT set to 5.84D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.73065. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.04724 0.00009 -0.00730 0.00000 -0.00730 12.03994 Y1 -0.90351 0.00029 0.06937 0.00000 0.06937 -0.83414 Z1 -1.71589 -0.00009 -0.03085 0.00000 -0.03085 -1.74674 X2 14.10137 -0.00028 -0.00730 0.00000 -0.00730 14.09407 Y2 -0.96346 0.00006 0.07515 0.00000 0.07515 -0.88831 Z2 -1.67628 -0.00001 -0.05453 0.00000 -0.05453 -1.73081 X3 10.83429 -0.00070 -0.01395 0.00000 -0.01395 10.82033 Y3 1.43930 -0.00057 0.06562 0.00000 0.06562 1.50492 Z3 -1.80319 0.00012 -0.01177 0.00000 -0.01177 -1.81495 X4 10.69942 -0.00074 -0.00091 0.00000 -0.00091 10.69851 Y4 -3.17217 -0.00003 0.06593 0.00000 0.06593 -3.10624 Z4 -1.67864 0.00013 -0.02087 0.00000 -0.02087 -1.69951 X5 8.09219 0.00077 -0.01380 0.00000 -0.01380 8.07839 Y5 1.51644 -0.00005 0.05814 0.00000 0.05814 1.57459 Z5 -1.85452 -0.00012 0.01831 0.00000 0.01831 -1.83621 X6 12.17902 0.00000 -0.01997 0.00000 -0.01997 12.15905 Y6 3.73600 0.00087 0.06898 0.00000 0.06898 3.80498 Z6 -1.83957 -0.00007 -0.02202 0.00000 -0.02202 -1.86159 X7 11.90682 0.00010 0.00647 0.00000 0.00647 11.91329 Y7 -5.54310 -0.00030 0.06987 0.00000 0.06987 -5.47323 Z7 -1.58692 -0.00007 -0.04223 0.00000 -0.04223 -1.62915 X8 7.95744 0.00074 -0.00078 0.00000 -0.00078 7.95666 Y8 -3.09198 0.00046 0.05800 0.00000 0.05800 -3.03398 Z8 -1.73039 -0.00013 0.01097 0.00000 0.01097 -1.71942 X9 6.74201 -0.00015 -0.00751 0.00000 -0.00751 6.73450 Y9 -0.74981 -0.00033 0.05448 0.00000 0.05448 -0.69533 Z9 -1.81697 0.00012 0.02987 0.00000 0.02987 -1.78710 X10 6.87476 -0.00010 -0.02017 0.00000 -0.02017 6.85459 Y10 3.88271 0.00032 0.05498 0.00000 0.05498 3.93769 Z10 -1.94006 0.00009 0.03532 0.00000 0.03532 -1.90474 X11 6.60464 0.00002 0.00622 0.00000 0.00622 6.61085 Y11 -5.38303 -0.00100 0.05383 0.00000 0.05383 -5.32920 Z11 -1.68853 0.00013 0.02192 0.00000 0.02192 -1.66661 X12 10.55509 -0.00025 0.01346 0.00000 0.01346 10.56855 Y12 -7.78146 0.00037 0.06616 0.00000 0.06616 -7.71531 Z12 -1.54553 0.00009 -0.03294 0.00000 -0.03294 -1.57846 X13 13.96121 -0.00034 0.00642 0.00000 0.00642 13.96763 Y13 -5.60851 0.00014 0.07645 0.00000 0.07645 -5.53206 Z13 -1.54729 -0.00002 -0.06718 0.00000 -0.06718 -1.61447 X14 10.96014 -0.00017 -0.02604 0.00000 -0.02604 10.93411 Y14 6.04827 -0.00085 0.06545 0.00000 0.06545 6.11373 Z14 -1.92567 0.00007 -0.00459 0.00000 -0.00459 -1.93026 X15 14.23343 -0.00027 -0.01999 0.00000 -0.01999 14.21344 Y15 3.68147 -0.00002 0.07411 0.00000 0.07411 3.75558 Z15 -1.80016 -0.00002 -0.04447 0.00000 -0.04447 -1.84463 X16 4.68865 0.00020 -0.00753 0.00000 -0.00753 4.68112 Y16 -0.68796 -0.00009 0.04873 0.00000 0.04873 -0.63923 Z16 -1.84930 0.00005 0.05370 0.00000 0.05370 -1.79560 X17 7.81864 0.00015 0.01340 0.00000 0.01340 7.83204 Y17 -7.69890 0.00074 0.05775 0.00000 0.05775 -7.64115 Z17 -1.59706 -0.00012 0.00046 0.00000 0.00046 -1.59659 X18 4.55134 0.00016 0.00612 0.00000 0.00612 4.55745 Y18 -5.32175 0.00000 0.04767 0.00000 0.04767 -5.27407 Z18 -1.72185 0.00004 0.04728 0.00000 0.04728 -1.67457 X19 11.76458 -0.00011 0.02151 0.00000 0.02151 11.78609 Y19 -10.19501 -0.00042 0.07027 0.00000 0.07027 -10.12473 Z19 -1.44824 -0.00002 -0.05640 0.00000 -0.05640 -1.50464 X20 8.22438 0.00026 -0.02601 0.00000 -0.02601 8.19837 Y20 6.12094 -0.00027 0.05822 0.00000 0.05822 6.17916 Z20 -1.97758 -0.00004 0.02419 0.00000 0.02419 -1.95339 X21 12.30681 -0.00019 -0.03207 0.00000 -0.03207 12.27474 Y21 8.38896 0.00095 0.06881 0.00000 0.06881 8.45778 Z21 -1.96528 -0.00003 -0.01478 0.00000 -0.01478 -1.98006 X22 4.82091 0.00024 -0.02010 0.00000 -0.02010 4.80081 Y22 3.94494 -0.00018 0.04953 0.00000 0.04953 3.99447 Z22 -1.97037 0.00005 0.05757 0.00000 0.05757 -1.91280 X23 6.45645 0.00033 0.02117 0.00000 0.02117 6.47762 Y23 -10.03001 -0.00112 0.05328 0.00000 0.05328 -9.97672 Z23 -1.54609 0.00008 0.00993 0.00000 0.00993 -1.53616 X24 7.00190 -0.00005 -0.03218 0.00000 -0.03218 6.96972 Y24 8.52834 0.00054 0.05518 0.00000 0.05518 8.58351 Z24 -2.06739 0.00000 0.04074 0.00000 0.04074 -2.02665 X25 11.06190 0.00059 -0.03776 0.00000 -0.03776 11.02414 Y25 10.63642 -0.00067 0.06543 0.00000 0.06543 10.70185 Z25 -2.05251 0.00002 0.00195 0.00000 0.00195 -2.05056 X26 10.38755 0.00042 0.02884 0.00000 0.02884 10.41638 Y26 -12.36543 0.00051 0.06617 0.00000 0.06617 -12.29926 Z26 -1.40265 0.00002 -0.04752 0.00000 -0.04752 -1.45018 X27 13.81740 -0.00034 0.02146 0.00000 0.02146 13.83886 Y27 -10.25756 0.00015 0.07738 0.00000 0.07738 -10.18018 Z27 -1.41063 -0.00003 -0.08203 0.00000 -0.08203 -1.49265 X28 14.35939 -0.00024 -0.03205 0.00000 -0.03205 14.32734 Y28 8.33275 -0.00004 0.07368 0.00000 0.07368 8.40643 Z28 -1.92457 -0.00003 -0.03647 0.00000 -0.03647 -1.96105 X29 8.36710 -0.00043 -0.03790 0.00000 -0.03790 8.32920 Y29 10.70872 -0.00041 0.05841 0.00000 0.05841 10.76713 Z29 -2.10533 0.00005 0.03006 0.00000 0.03006 -2.07527 X30 7.69400 -0.00084 0.02863 0.00000 0.02863 7.72263 Y30 -12.28233 0.00069 0.05758 0.00000 0.05758 -12.22475 Z30 -1.45046 -0.00002 -0.01377 0.00000 -0.01377 -1.46423 X31 4.40507 0.00018 0.02101 0.00000 0.02101 4.42609 Y31 -9.96461 0.00002 0.04670 0.00000 0.04670 -9.91790 Z31 -1.57854 0.00001 0.03628 0.00000 0.03628 -1.54226 X32 4.94755 0.00024 -0.03206 0.00000 -0.03206 4.91549 Y32 8.56160 -0.00005 0.04978 0.00000 0.04978 8.61138 Z32 -2.10594 0.00007 0.06210 0.00000 0.06210 -2.04384 X33 12.11257 -0.00009 -0.04285 0.00000 -0.04285 12.06972 Y33 12.39804 -0.00014 0.06816 0.00000 0.06816 12.46620 Z33 -2.08262 -0.00001 -0.00591 0.00000 -0.00591 -2.08853 X34 11.33651 -0.00028 0.03460 0.00000 0.03460 11.37112 Y34 -14.18391 0.00032 0.06922 0.00000 0.06922 -14.11469 Z34 -1.32873 0.00000 -0.06596 0.00000 -0.06596 -1.39469 X35 7.41781 0.00021 -0.04224 0.00000 -0.04224 7.37557 Y35 12.52784 -0.00027 0.05619 0.00000 0.05619 12.58403 Z35 -2.17861 -0.00005 0.04296 0.00000 0.04296 -2.13565 X36 6.62884 0.00008 0.03514 0.00000 0.03514 6.66398 Y36 -14.03553 0.00021 0.05403 0.00000 0.05403 -13.98151 Z36 -1.40673 0.00002 -0.00750 0.00000 -0.00750 -1.41423 X37 1.28754 0.00021 0.02694 0.00000 0.02694 1.31447 Y37 13.60575 -0.00012 -0.01388 0.00000 -0.01388 13.59187 Z37 -2.94174 0.00003 0.00838 0.00000 0.00838 -2.93336 X38 2.92387 0.00005 0.02812 0.00000 0.02812 2.95200 Y38 12.46633 -0.00007 -0.01337 0.00000 -0.01337 12.45296 Z38 -3.43560 0.00013 0.01117 0.00000 0.01117 -3.42443 X39 0.79515 -0.00063 0.02091 0.00000 0.02091 0.81607 Y39 14.12921 0.00042 -0.01519 0.00000 -0.01519 14.11402 Z39 -0.40050 -0.00027 0.00747 0.00000 0.00747 -0.39303 X40 -0.25332 -0.00051 0.03216 0.00000 0.03216 -0.22116 Y40 14.51827 0.00031 -0.01147 0.00000 -0.01147 14.50680 Z40 -4.88131 0.00029 0.00546 0.00000 0.00546 -4.87584 X41 -1.38675 0.00061 0.01920 0.00000 0.01920 -1.36754 Y41 15.66353 -0.00040 -0.01603 0.00000 -0.01603 15.64750 Z41 0.23986 -0.00038 0.00333 0.00000 0.00333 0.24319 X42 2.34507 0.00028 0.01795 0.00000 0.01795 2.36302 Y42 13.22448 -0.00006 -0.01439 0.00000 -0.01439 13.21009 Z42 1.56787 0.00052 0.01034 0.00000 0.01034 1.57821 X43 0.24221 0.00009 0.04088 0.00000 0.04088 0.28308 Y43 14.00410 -0.00007 -0.00692 0.00000 -0.00692 13.99718 Z43 -7.44535 -0.00044 0.00627 0.00000 0.00627 -7.43908 X44 -2.43133 0.00072 0.02995 0.00000 0.02995 -2.40138 Y44 16.05582 -0.00043 -0.01304 0.00000 -0.01304 16.04279 Z44 -4.23955 0.00022 0.00124 0.00000 0.00124 -4.23832 X45 -2.92593 -0.00028 0.02301 0.00000 0.02301 -2.90292 Y45 16.57475 0.00015 -0.01561 0.00000 -0.01561 16.55914 Z45 -1.70004 -0.00002 0.00040 0.00000 0.00040 -1.69964 X46 -1.87689 -0.00009 0.01437 0.00000 0.01437 -1.86252 Y46 16.18434 0.00006 -0.01567 0.00000 -0.01567 16.16867 Z46 2.80301 0.00063 0.00253 0.00000 0.00253 2.80554 X47 -3.96919 -0.00032 0.03536 0.00000 0.03536 -3.93383 Y47 16.97618 0.00016 -0.01051 0.00000 -0.01051 16.96568 Z47 -6.20579 -0.00067 -0.00210 0.00000 -0.00210 -6.20790 X48 -1.28333 -0.00015 0.04708 0.00000 0.04708 -1.23625 Y48 14.92554 0.00006 -0.00321 0.00000 -0.00321 14.92233 Z48 -9.35793 0.00051 0.00316 0.00000 0.00316 -9.35478 X49 1.87782 -0.00007 0.04299 0.00000 0.04299 1.92081 Y49 12.85705 0.00001 -0.00557 0.00000 -0.00557 12.85147 Z49 -7.92655 0.00012 0.00991 0.00000 0.00991 -7.91664 X50 1.83541 -0.00020 0.01434 0.00000 0.01434 1.84974 Y50 13.75203 0.00007 -0.01242 0.00000 -0.01242 13.73960 Z50 4.07913 -0.00057 0.00905 0.00000 0.00905 4.08818 X51 3.99381 0.00004 0.01911 0.00000 0.01911 4.01291 Y51 12.09095 -0.00012 -0.01396 0.00000 -0.01396 12.07698 Z51 1.10111 -0.00022 0.01328 0.00000 0.01328 1.11439 X52 -4.55871 0.00004 0.02146 0.00000 0.02146 -4.53726 Y52 17.72497 -0.00002 -0.01634 0.00000 -0.01634 17.70862 Z52 -1.21819 -0.00003 -0.00273 0.00000 -0.00273 -1.22092 X53 -3.45814 0.00031 0.04397 0.00000 0.04397 -3.41416 Y53 16.45958 -0.00014 -0.00570 0.00000 -0.00570 16.45388 Z53 -8.71775 0.00058 -0.00113 0.00000 -0.00113 -8.71887 X54 -5.60242 0.00005 0.03332 0.00000 0.03332 -5.56910 Y54 18.12810 -0.00003 -0.01193 0.00000 -0.01193 18.11617 Z54 -5.72894 0.00005 -0.00526 0.00000 -0.00526 -5.73420 X55 -0.78792 -0.00007 0.05686 0.00000 0.05686 -0.73106 Y55 14.41939 0.00001 0.00312 0.00000 0.00312 14.42251 Z55 -11.96339 -0.00052 0.00382 0.00000 0.00382 -11.95956 X56 -0.34392 0.00004 0.01241 0.00000 0.01241 -0.33151 Y56 15.27859 -0.00005 -0.01343 0.00000 -0.01343 15.26516 Z56 4.71770 -0.00060 0.00507 0.00000 0.00507 4.72277 X57 3.40145 0.00011 0.01328 0.00000 0.01328 3.41473 Y57 12.84075 -0.00005 -0.00883 0.00000 -0.00883 12.83193 Z57 6.08091 0.00059 0.01158 0.00000 0.01158 6.09249 X58 -3.51209 0.00003 0.01295 0.00000 0.01295 -3.49915 Y58 17.33222 -0.00002 -0.01623 0.00000 -0.01623 17.31598 Z58 3.28306 -0.00008 -0.00060 0.00000 -0.00060 3.28245 X59 -5.00602 -0.00014 0.05011 0.00000 0.05011 -4.95591 Y59 17.39249 0.00005 -0.00222 0.00000 -0.00222 17.39027 Z59 -10.72308 -0.00080 -0.00457 0.00000 -0.00457 -10.72765 X60 -0.83037 0.00014 0.00908 0.00000 0.00908 -0.82129 Y60 15.79670 -0.00005 -0.01105 0.00000 -0.01105 15.78564 Z60 7.32193 0.00072 0.00421 0.00000 0.00421 7.32615 X61 2.86085 0.00039 0.01056 0.00000 0.01056 2.87141 Y61 13.38470 -0.00027 -0.00614 0.00000 -0.00614 13.37856 Z61 8.53360 -0.00048 0.01031 0.00000 0.01031 8.54391 X62 -2.31632 0.00050 0.06282 0.00000 0.06282 -2.25350 Y62 15.35116 -0.00031 0.00666 0.00000 0.00666 15.35783 Z62 -13.80691 0.00021 0.00067 0.00000 0.00067 -13.80624 X63 0.84576 -0.00006 0.05946 0.00000 0.05946 0.90521 Y63 13.27111 0.00002 0.00518 0.00000 0.00518 13.27629 Z63 -12.44028 0.00014 0.00741 0.00000 0.00741 -12.43287 X64 5.03911 -0.00007 0.01487 0.00000 0.01487 5.05398 Y64 11.70179 0.00000 -0.00778 0.00000 -0.00778 11.69401 Z64 5.59576 -0.00007 0.01410 0.00000 0.01410 5.60986 X65 0.71264 -0.00064 0.00822 0.00000 0.00822 0.72086 Y65 14.88405 0.00038 -0.00739 0.00000 -0.00739 14.87666 Z65 9.16342 -0.00025 0.00657 0.00000 0.00657 9.16999 X66 -4.45765 -0.00045 0.05917 0.00000 0.05917 -4.39848 Y66 16.86033 0.00030 0.00375 0.00000 0.00375 16.86408 Z66 -13.17703 0.00062 -0.00354 0.00000 -0.00354 -13.18056 X67 -6.63740 0.00005 0.04756 0.00000 0.04756 -6.58984 Y67 18.54224 -0.00003 -0.00440 0.00000 -0.00440 18.53784 Z67 -10.24197 0.00005 -0.00761 0.00000 -0.00761 -10.24958 X68 -2.46711 0.00001 0.00756 0.00000 0.00756 -2.45955 Y68 16.93979 -0.00001 -0.01181 0.00000 -0.01181 16.92799 Z68 7.80028 -0.00010 0.00121 0.00000 0.00121 7.80148 X69 4.06825 -0.00011 0.00996 0.00000 0.00996 4.07820 Y69 12.67956 0.00006 -0.00264 0.00000 -0.00264 12.67692 Z69 10.03439 -0.00001 0.01235 0.00000 0.01235 10.04675 X70 -1.91375 -0.00010 0.07015 0.00000 0.07015 -1.84359 Y70 14.95150 0.00006 0.01193 0.00000 0.01193 14.96344 Z70 -15.77813 0.00009 0.00125 0.00000 0.00125 -15.77688 X71 0.31752 0.00005 0.00617 0.00000 0.00617 0.32369 Y71 15.29338 -0.00001 -0.00539 0.00000 -0.00539 15.28799 Z71 11.13386 0.00002 0.00579 0.00000 0.00579 11.13964 X72 -5.65217 0.00005 0.06403 0.00000 0.06403 -5.58814 Y72 17.58398 -0.00001 0.00628 0.00000 0.00628 17.59026 Z72 -14.67911 -0.00001 -0.00624 0.00000 -0.00624 -14.68535 X73 -0.20276 0.00027 0.02574 0.00000 0.02574 -0.17702 Y73 -4.79218 0.00154 -0.04441 0.00000 -0.04441 -4.83659 Z73 1.51719 0.00067 -0.01114 0.00000 -0.01114 1.50604 X74 0.52679 0.00039 0.03775 0.00000 0.03775 0.56454 Y74 -4.75059 0.00027 -0.03864 0.00000 -0.03864 -4.78922 Z74 3.43414 0.00087 -0.01395 0.00000 -0.01395 3.42019 X75 -0.63267 0.00012 0.02020 0.00000 0.02020 -0.61247 Y75 -2.51099 -0.00022 -0.04877 0.00000 -0.04877 -2.55976 Z75 0.25870 0.00009 -0.01621 0.00000 -0.01621 0.24249 X76 -0.67084 -0.00007 0.00883 0.00000 0.00883 -0.66201 Y76 -7.12397 -0.00028 -0.04786 0.00000 -0.04786 -7.17183 Z76 0.38155 0.00003 -0.00135 0.00000 -0.00135 0.38020 X77 -1.60479 0.00033 0.01128 0.00000 0.01128 -1.59351 Y77 -2.56811 0.00062 -0.05543 0.00000 -0.05543 -2.62354 Z77 -2.30388 0.00082 -0.01368 0.00000 -0.01368 -2.31756 X78 -0.14065 0.00005 0.01702 0.00000 0.01702 -0.12363 Y78 -0.15126 0.00110 -0.04673 0.00000 -0.04673 -0.19799 Z78 1.38717 0.00021 -0.02166 0.00000 -0.02166 1.36551 X79 -0.22537 0.00039 0.00840 0.00000 0.00840 -0.21697 Y79 -9.43077 0.00198 -0.04423 0.00000 -0.04423 -9.47500 Z79 1.63410 0.00104 0.00523 0.00000 0.00523 1.63933 X80 -1.63316 0.00032 -0.01524 0.00000 -0.01524 -1.64841 Y80 -7.17956 0.00144 -0.05576 0.00000 -0.05576 -7.23532 Z80 -2.18183 0.00067 0.00458 0.00000 0.00458 -2.17726 X81 -2.07381 -0.00010 -0.00704 0.00000 -0.00704 -2.08085 Y81 -4.90062 -0.00063 -0.05868 0.00000 -0.05868 -4.95930 Z81 -3.43734 -0.00044 -0.00356 0.00000 -0.00356 -3.44091 X82 -2.03089 0.00003 0.01525 0.00000 0.01525 -2.01565 Y82 -0.26231 0.00079 -0.05873 0.00000 -0.05873 -0.32105 Z82 -3.56323 -0.00020 -0.02102 0.00000 -0.02102 -3.58426 X83 -2.07877 -0.00014 -0.05313 0.00000 -0.05313 -2.13189 Y83 -9.53633 -0.00206 -0.06050 0.00000 -0.06050 -9.59683 Z83 -3.31886 -0.00049 0.01900 0.00000 0.01900 -3.29986 X84 -0.66725 -0.00013 -0.02871 0.00000 -0.02871 -0.69596 Y84 -11.73276 -0.00068 -0.04896 0.00000 -0.04896 -11.78172 Z84 0.49018 0.00036 0.01945 0.00000 0.01945 0.50963 X85 0.49517 0.00072 0.03275 0.00000 0.03275 0.52793 Y85 -9.39281 0.00060 -0.03748 0.00000 -0.03748 -9.43028 Z85 3.55248 0.00161 -0.00029 0.00000 -0.00029 3.55219 X86 -0.56235 0.00033 0.00892 0.00000 0.00892 -0.55343 Y86 2.10230 -0.00032 -0.05149 0.00000 -0.05149 2.05081 Z86 0.12523 0.00041 -0.02604 0.00000 -0.02604 0.09919 X87 0.59600 0.00005 0.01647 0.00000 0.01647 0.61247 Y87 -0.10550 -0.00007 -0.04217 0.00000 -0.04217 -0.14767 Z87 3.30389 0.00012 -0.02169 0.00000 -0.02169 3.28221 X88 -2.79594 -0.00034 -0.02032 0.00000 -0.02032 -2.81626 Y88 -4.94312 -0.00028 -0.06412 0.00000 -0.06412 -5.00725 Z88 -5.35711 -0.00095 -0.00030 0.00000 -0.00030 -5.35741 X89 -1.62360 0.00005 -0.06491 0.00000 -0.06491 -1.68850 Y89 -11.78660 0.00174 -0.05787 0.00000 -0.05787 -11.84447 Z89 -2.06732 -0.00020 0.02773 0.00000 0.02773 -2.03960 X90 -2.79531 -0.00063 -0.07789 0.00000 -0.07789 -2.87320 Y90 -9.58000 -0.00045 -0.06665 0.00000 -0.06665 -9.64665 Z90 -5.23869 -0.00167 0.02474 0.00000 0.02474 -5.21395 X91 -0.20623 0.00068 -0.03667 0.00000 -0.03667 -0.24290 Y91 -14.07893 0.00310 -0.04611 0.00000 -0.04611 -14.12504 Z91 1.74543 0.00140 0.02774 0.00000 0.02774 1.77318 X92 -1.54085 0.00011 0.01407 0.00000 0.01407 -1.52678 Y92 2.04409 -0.00022 -0.05698 0.00000 -0.05698 1.98710 Z92 -2.43222 0.00031 -0.02685 0.00000 -0.02685 -2.45907 X93 -0.05834 -0.00016 -0.00846 0.00000 -0.00846 -0.06680 Y93 4.50453 0.00025 -0.05063 0.00000 -0.05063 4.45390 Z93 1.25792 -0.00024 -0.02870 0.00000 -0.02870 1.22922 X94 -2.76188 -0.00001 0.01515 0.00000 0.01515 -2.74673 Y94 -0.30342 -0.00011 -0.06342 0.00000 -0.06342 -0.36685 Z94 -5.48241 -0.00014 -0.02069 0.00000 -0.02069 -5.50311 X95 -2.05741 -0.00009 -0.11701 0.00000 -0.11701 -2.17442 Y95 -14.18286 -0.00299 -0.06365 0.00000 -0.06365 -14.24651 Z95 -3.21168 -0.00023 0.04515 0.00000 0.04515 -3.16653 X96 -1.95874 0.00031 0.01383 0.00000 0.01383 -1.94491 Y96 4.39177 0.00168 -0.06081 0.00000 -0.06081 4.33096 Z96 -3.70110 0.00030 -0.03339 0.00000 -0.03339 -3.73449 X97 -0.48713 0.00021 -0.01541 0.00000 -0.01541 -0.50253 Y97 6.69267 -0.00035 -0.05522 0.00000 -0.05522 6.63745 Z97 -0.02537 0.00056 -0.03322 0.00000 -0.03322 -0.05859 X98 -0.64525 0.00021 -0.08737 0.00000 -0.08737 -0.73262 Y98 -16.31355 -0.00275 -0.05187 0.00000 -0.05187 -16.36542 Z98 0.57545 0.00056 0.04441 0.00000 0.04441 0.61986 X99 0.50594 0.00094 -0.00343 0.00000 -0.00343 0.50251 Y99 -14.03645 0.00081 -0.03907 0.00000 -0.03907 -14.07551 Z99 3.66348 0.00218 0.02028 0.00000 0.02028 3.68377 X100 0.67388 -0.00016 -0.01803 0.00000 -0.01803 0.65586 Y100 4.54713 -0.00027 -0.04692 0.00000 -0.04692 4.50020 Z100 3.17631 -0.00039 -0.02674 0.00000 -0.02674 3.14957 X101 -1.44978 -0.00024 -0.00165 0.00000 -0.00165 -1.45143 Y101 6.63422 -0.00128 -0.06009 0.00000 -0.06009 6.57414 Z101 -2.54545 -0.00078 -0.03622 0.00000 -0.03622 -2.58167 X102 -1.58548 -0.00089 -0.12987 0.00000 -0.12987 -1.71535 Y102 -16.36598 0.00120 -0.06107 0.00000 -0.06107 -16.42705 Z102 -1.94049 -0.00262 0.05370 0.00000 0.05370 -1.88679 X103 -2.77229 -0.00083 -0.14868 0.00000 -0.14868 -2.92096 Y103 -14.22114 -0.00059 -0.07031 0.00000 -0.07031 -14.29145 Z103 -5.12905 -0.00214 0.05227 0.00000 0.05227 -5.07678 X104 -2.69535 0.00028 0.02425 0.00000 0.02425 -2.67110 Y104 4.34555 0.00006 -0.06486 0.00000 -0.06486 4.28069 Z104 -5.61825 0.00048 -0.03542 0.00000 -0.03542 -5.65366 X105 -0.10678 -0.00027 -0.03206 0.00000 -0.03206 -0.13884 Y105 8.50508 -0.00087 -0.05469 0.00000 -0.05469 8.45038 Z105 0.86370 -0.00064 -0.03489 0.00000 -0.03489 0.82880 X106 -0.28373 -0.00010 -0.09707 0.00000 -0.09707 -0.38080 Y106 -18.07945 -0.00001 -0.04997 0.00000 -0.04997 -18.12942 Z106 1.55432 -0.00018 0.05114 0.00000 0.05114 1.60546 X107 -1.76973 0.00000 -0.00449 0.00000 -0.00449 -1.77423 Y107 8.40581 -0.00010 -0.06316 0.00000 -0.06316 8.34265 Z107 -3.52906 0.00004 -0.04037 0.00000 -0.04037 -3.56943 X108 -1.92136 -0.00068 -0.17280 0.00000 -0.17280 -2.09416 Y108 -18.17128 -0.00234 -0.06579 0.00000 -0.06579 -18.23707 Z108 -2.83650 -0.00172 0.06761 0.00000 0.06761 -2.76888 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.172802 0.001800 NO RMS Displacement 0.040536 0.001200 NO Predicted change in Energy=-2.715028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.827701 4.305509 -1.847648 2 1 0 3.018922 5.307986 -2.223058 3 6 0 1.508255 3.902515 -1.631829 4 6 0 3.908993 3.458387 -1.595980 5 6 0 1.254381 2.564130 -1.130739 6 6 0 0.412184 4.750877 -1.882433 7 6 0 5.242717 3.856956 -1.810103 8 6 0 3.653829 2.120525 -1.094215 9 6 0 2.334411 1.716339 -0.877660 10 6 0 -0.077951 2.161146 -0.914065 11 6 0 4.747056 1.270244 -0.839185 12 6 0 6.308217 3.011485 -1.555813 13 1 0 5.436334 4.858900 -2.186213 14 6 0 -0.891887 4.342524 -1.666136 15 1 0 0.600979 5.754092 -2.257337 16 1 0 2.142539 0.715755 -0.498692 17 6 0 6.052554 1.676728 -1.054147 18 1 0 4.555710 0.269662 -0.459956 19 6 0 7.664436 3.408303 -1.769141 20 6 0 -1.143134 3.006464 -1.167170 21 6 0 -2.010881 5.195118 -1.918242 22 1 0 -0.270198 1.160502 -0.534800 23 6 0 7.166463 0.820075 -0.794120 24 6 0 -2.497562 2.603869 -0.951542 25 6 0 -3.283311 4.768196 -1.698687 26 6 0 8.692876 2.557257 -1.507690 27 1 0 7.856058 4.409285 -2.146261 28 1 0 -1.821133 6.197659 -2.291814 29 6 0 -3.531320 3.451780 -1.208109 30 6 0 8.440570 1.244175 -1.011966 31 1 0 6.973411 -0.178933 -0.414287 32 1 0 -2.675121 1.598801 -0.576993 33 1 0 -4.122706 5.427694 -1.895490 34 1 0 9.717692 2.874487 -1.675452 35 1 0 -4.557009 3.134327 -1.042956 36 1 0 9.275449 0.581152 -0.806699 37 6 0 -5.593549 0.114070 -0.298893 38 1 0 -4.889484 0.725013 -0.858080 39 6 0 -5.804262 0.379408 1.056913 40 6 0 -6.269545 -0.910386 -0.965894 41 6 0 -6.751561 -0.437366 1.793510 42 6 0 -5.131960 1.415611 1.736150 43 6 0 -6.065818 -1.175943 -2.334010 44 6 0 -7.217832 -1.725046 -0.229262 45 6 0 -7.425834 -1.462053 1.126252 46 6 0 -6.960617 -0.166427 3.159570 47 6 0 -7.898811 -2.752187 -0.910199 48 6 0 -6.744793 -2.186648 -2.990690 49 1 0 -5.357656 -0.563040 -2.886615 50 6 0 -5.348902 1.668789 3.079762 51 1 0 -4.428865 2.038078 1.188205 52 1 0 -8.135655 -2.072759 1.678837 53 6 0 -7.690652 -3.000867 -2.255332 54 1 0 -8.609431 -3.364177 -0.359923 55 6 0 -6.547761 -2.458456 -4.379464 56 6 0 -6.291948 0.852171 3.815039 57 6 0 -4.671906 2.719511 3.771983 58 1 0 -7.669556 -0.778770 3.711662 59 6 0 -8.380965 -4.038512 -2.953820 60 6 0 -6.498600 1.133073 5.200438 61 6 0 -4.902485 2.948829 5.092361 62 6 0 -7.229540 -3.457203 -5.001289 63 1 0 -5.839276 -1.845530 -4.929694 64 1 0 -3.967890 3.332922 3.216655 65 6 0 -5.829114 2.143260 5.817437 66 6 0 -8.160002 -4.259408 -4.277374 67 1 0 -9.089780 -4.649306 -2.401655 68 1 0 -7.205138 0.519207 5.752007 69 1 0 -4.381245 3.751123 5.604971 70 1 0 -7.069805 -3.650723 -6.057280 71 1 0 -5.996720 2.344313 6.870727 72 1 0 -8.692765 -5.051524 -4.793906 73 6 0 4.079894 -1.426895 2.001477 74 1 0 4.189959 -0.711207 2.811610 75 6 0 2.807316 -1.669870 1.478656 76 6 0 5.215127 -2.074677 1.512057 77 6 0 2.661189 -2.621838 0.393153 78 6 0 1.658436 -1.018386 1.966215 79 6 0 6.502031 -1.830131 2.030650 80 6 0 5.068527 -3.028763 0.428838 81 6 0 3.796603 -3.270356 -0.094598 82 6 0 1.376146 -2.856617 -0.133459 83 6 0 6.217714 -3.677531 -0.059510 84 6 0 7.622704 -2.473177 1.538473 85 1 0 6.613690 -1.113285 2.839493 86 6 0 0.400818 -1.261569 1.440706 87 1 0 1.766628 -0.304645 2.778654 88 1 0 3.687237 -3.983518 -0.907049 89 6 0 7.475559 -3.428705 0.460480 90 1 0 6.108952 -4.393300 -0.869682 91 6 0 8.931363 -2.227443 2.057374 92 6 0 0.255329 -2.209443 0.354653 93 6 0 -0.769520 -0.606253 1.932543 94 1 0 1.265908 -3.567900 -0.947856 95 6 0 8.645525 -4.083014 -0.029944 96 6 0 -1.051325 -2.440216 -0.176629 97 6 0 -1.994420 -0.861994 1.396873 98 6 0 10.015639 -2.874199 1.556135 99 1 0 9.040463 -1.510333 2.865045 100 1 0 -0.660147 0.101229 2.749257 101 6 0 -2.136779 -1.791465 0.323689 102 6 0 9.870379 -3.817071 0.497407 103 1 0 8.533958 -4.800214 -0.837192 104 1 0 -1.158858 -3.149558 -0.992139 105 1 0 -2.876222 -0.362930 1.785832 106 1 0 11.002990 -2.677673 1.961795 107 1 0 -3.124276 -1.973797 -0.088406 108 1 0 10.749678 -4.322300 0.113917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0489964 0.0164668 0.0154051 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8316.3002977713 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21112883 A.U. after 12 cycles Convg = 0.8264D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000113490 0.000141131 -0.000061158 2 1 -0.000106923 0.000005741 -0.000007938 3 6 -0.000576065 -0.000421505 0.000077373 4 6 -0.000611053 0.000068363 0.000086335 5 6 0.000635929 -0.000102503 -0.000084733 6 6 0.000043141 0.000661105 -0.000047352 7 6 0.000093955 -0.000399760 -0.000042238 8 6 0.000621406 0.000332656 -0.000085803 9 6 -0.000193939 -0.000160918 0.000085674 10 6 -0.000103735 0.000384176 0.000070878 11 6 -0.000078293 -0.000708332 0.000085611 12 6 -0.000163766 0.000414606 0.000060425 13 1 -0.000139759 0.000068045 -0.000010656 14 6 -0.000104470 -0.000678794 0.000037015 15 1 -0.000105759 -0.000057155 -0.000010549 16 1 0.000072480 -0.000034229 0.000028762 17 6 0.000112966 0.000555366 -0.000075162 18 1 0.000047970 0.000052616 0.000021251 19 6 -0.000095940 -0.000533941 -0.000007239 20 6 0.000164195 -0.000308565 -0.000031748 21 6 -0.000118944 0.000711499 -0.000018687 22 1 0.000089668 -0.000125952 0.000029040 23 6 0.000169030 -0.000758465 0.000045942 24 6 0.000007705 0.000524926 -0.000013576 25 6 0.000574694 -0.000498915 0.000005746 26 6 0.000506343 0.000461544 0.000025118 27 1 -0.000132599 0.000072415 -0.000017917 28 1 -0.000080920 -0.000068598 -0.000016529 29 6 -0.000486340 -0.000353947 0.000029012 30 6 -0.000734314 0.000425533 0.000001088 31 1 0.000037225 0.000068429 0.000009913 32 1 0.000088224 -0.000062645 0.000043349 33 1 -0.000063015 -0.000111667 -0.000012420 34 1 -0.000150825 0.000125644 0.000005272 35 1 0.000123362 -0.000159217 -0.000042905 36 1 0.000053845 0.000150162 0.000030660 37 6 0.000177520 -0.000124663 0.000002050 38 1 -0.000009248 -0.000015767 0.000101788 39 6 -0.000619526 0.000394591 -0.000206514 40 6 -0.000501519 0.000282545 0.000287997 41 6 0.000558265 -0.000353471 -0.000326011 42 6 0.000224081 -0.000078504 0.000492847 43 6 0.000043726 -0.000046092 -0.000439887 44 6 0.000658993 -0.000380213 0.000176550 45 6 -0.000251765 0.000132684 -0.000001023 46 6 -0.000080629 0.000048584 0.000554335 47 6 -0.000277679 0.000136672 -0.000549964 48 6 -0.000166494 0.000051743 0.000491669 49 1 -0.000103566 0.000037352 0.000107285 50 6 -0.000228862 0.000083161 -0.000534159 51 1 -0.000031366 -0.000053954 -0.000127111 52 1 0.000064152 -0.000041031 -0.000039096 53 6 0.000292604 -0.000127103 0.000484275 54 1 0.000080637 -0.000051033 0.000038315 55 6 -0.000110185 0.000024864 -0.000532410 56 6 0.000064058 -0.000046326 -0.000524799 57 6 0.000099828 -0.000051895 0.000563394 58 1 0.000052019 -0.000035981 -0.000088043 59 6 -0.000127573 0.000048181 -0.000645937 60 6 0.000117725 -0.000043526 0.000626529 61 6 0.000312834 -0.000219482 -0.000434640 62 6 0.000433822 -0.000267617 0.000236539 63 1 -0.000092212 0.000038687 0.000122930 64 1 -0.000099924 0.000024393 -0.000052303 65 6 -0.000529936 0.000304717 -0.000220986 66 6 -0.000363635 0.000236435 0.000490248 67 1 0.000077561 -0.000042903 0.000048138 68 1 0.000030530 -0.000024802 -0.000101904 69 1 -0.000102595 0.000042975 0.000003829 70 1 -0.000091970 0.000046134 0.000048646 71 1 0.000051473 -0.000019249 0.000006162 72 1 0.000071598 -0.000025805 -0.000002578 73 6 0.000126480 0.000617864 0.000416534 74 1 0.000131398 0.000134970 0.000224602 75 6 -0.000088617 -0.000441095 -0.000366134 76 6 -0.000177502 -0.000081421 -0.000414345 77 6 0.000246651 0.000188151 0.000593743 78 6 0.000040931 0.000949864 0.000196598 79 6 0.000144475 0.000342344 0.000506606 80 6 0.000224345 0.000681884 0.000555369 81 6 -0.000085076 -0.000446283 -0.000362109 82 6 -0.000086067 0.000149714 -0.000314429 83 6 -0.000040890 -0.001088950 -0.000272798 84 6 -0.000123856 0.000039564 -0.000106176 85 1 0.000195834 0.000255869 0.000309394 86 6 0.000101763 -0.000695103 0.000049272 87 1 0.000077365 0.000022352 0.000133806 88 1 -0.000099852 -0.000117358 -0.000322682 89 6 0.000055855 0.000877698 0.000041880 90 1 -0.000146155 -0.000086253 -0.000421157 91 6 0.000264533 0.000448106 0.000412268 92 6 0.000138994 -0.000142557 0.000176923 93 6 -0.000023744 0.000928237 -0.000069433 94 1 -0.000044444 -0.000152248 -0.000185227 95 6 0.000000537 -0.001322115 -0.000058024 96 6 0.000005584 0.000279654 -0.000149258 97 6 0.000275713 -0.000414623 0.000768463 98 6 0.000097049 -0.000571745 0.000334207 99 1 0.000223018 0.000310679 0.000410099 100 1 0.000061636 -0.000014359 0.000101526 101 6 -0.000079886 -0.000055092 -0.000470069 102 6 -0.000293770 0.000547933 -0.000980898 103 1 -0.000178128 -0.000094112 -0.000465636 104 1 0.000001152 -0.000147072 -0.000089559 105 1 0.000069386 0.000183513 0.000003032 106 1 -0.000035155 -0.000028711 -0.000139295 107 1 0.000058516 0.000030990 0.000088267 108 1 -0.000169782 -0.000653444 -0.000383371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322115 RMS 0.000310141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 17 19 Eigenvalues --- -0.00005 -0.00002 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00001 0.00016 0.00031 Eigenvalues --- 0.00042 0.00049 0.00060 0.00085 0.00100 Eigenvalues --- 0.00124 0.00148 0.00189 0.00299 0.00299 Eigenvalues --- 0.00300 0.00324 0.00326 0.00335 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00915 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01437 0.01502 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01611 0.02468 0.02508 Eigenvalues --- 0.02524 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02824 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04072 0.04592 0.04598 0.04610 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05872 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06066 0.06691 0.06808 0.06810 Eigenvalues --- 0.06813 0.06817 0.06818 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07634 0.07661 0.07670 0.07675 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09792 0.09874 0.10083 0.10173 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11235 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11385 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12179 0.12218 Eigenvalues --- 0.12312 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14690 0.14755 0.14944 Eigenvalues --- 0.14945 0.14950 0.15000 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22195 Eigenvalues --- 0.22288 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33960 0.34023 0.34332 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37376 0.37694 Eigenvalues --- 0.37695 0.37697 0.37750 0.39058 0.40054 Eigenvalues --- 0.40691 0.40829 0.43045 0.43047 0.43048 Eigenvalues --- 0.45323 0.45372 0.45547 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54782 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58577 0.63048 0.63052 Eigenvalues --- 0.63068 0.67309 0.67328 0.67390 0.71256 Eigenvalues --- 0.71302 0.71403 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06030 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21650 1.27471 1.27599 Eigenvalues --- 1.28021 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39018 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49846 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56434 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72679 1.72686 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-1.42113542D-04 EMin=-5.07396220D-05 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -1.11D-06. Quartic linear search produced a step of -0.02528. Maximum step size ( 0.584) exceeded in Quadratic search. -- Step size scaled by 0.584 TrRot= -0.000609 0.000190 -0.000515 -0.249431 -0.000326 0.249411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.03994 0.00011 -0.00007 -0.01274 -0.01289 12.02704 Y1 -0.83414 0.00014 0.00065 0.00860 0.00906 -0.82508 Z1 -1.74674 -0.00006 -0.00029 0.02963 0.03270 -1.71405 X2 14.09407 -0.00011 -0.00007 -0.01267 -0.01282 14.08125 Y2 -0.88831 0.00001 0.00070 0.01001 0.01048 -0.87782 Z2 -1.73081 -0.00001 -0.00051 0.02071 0.02422 -1.70660 X3 10.82033 -0.00058 -0.00013 -0.01442 -0.01457 10.80577 Y3 1.50492 -0.00042 0.00061 0.00752 0.00796 1.51288 Z3 -1.81495 0.00008 -0.00011 0.03718 0.03985 -1.77510 X4 10.69851 -0.00061 -0.00001 -0.01144 -0.01159 10.68692 Y4 -3.10624 0.00007 0.00061 0.00798 0.00843 -3.09781 Z4 -1.69951 0.00009 -0.00019 0.03253 0.03545 -1.66406 X5 8.07839 0.00064 -0.00013 -0.01437 -0.01451 8.06387 Y5 1.57459 -0.00010 0.00054 0.00581 0.00624 1.58083 Z5 -1.83621 -0.00008 0.00017 0.04757 0.04965 -1.78656 X6 12.15905 0.00004 -0.00019 -0.01536 -0.01551 12.14354 Y6 3.80498 0.00066 0.00064 0.00805 0.00850 3.81348 Z6 -1.86159 -0.00005 -0.00021 0.03386 0.03667 -1.82492 X7 11.91329 0.00009 0.00006 -0.00945 -0.00959 11.90370 Y7 -5.47323 -0.00040 0.00065 0.00906 0.00953 -5.46370 Z7 -1.62915 -0.00004 -0.00039 0.02291 0.02620 -1.60295 X8 7.95666 0.00062 -0.00001 -0.01140 -0.01155 7.94511 Y8 -3.03398 0.00033 0.00054 0.00604 0.00647 -3.02751 Z8 -1.71942 -0.00009 0.00010 0.04468 0.04702 -1.67240 X9 6.73450 -0.00019 -0.00007 -0.01320 -0.01335 6.72115 Y9 -0.69533 -0.00016 0.00051 0.00509 0.00552 -0.68981 Z9 -1.78710 0.00009 0.00028 0.05190 0.05384 -1.73326 X10 6.85459 -0.00010 -0.00019 -0.01583 -0.01596 6.83864 Y10 3.93769 0.00038 0.00051 0.00517 0.00559 3.94328 Z10 -1.90474 0.00007 0.00033 0.05269 0.05435 -1.85039 X11 6.61085 -0.00008 0.00006 -0.00993 -0.01008 6.60078 Y11 -5.32920 -0.00071 0.00050 0.00511 0.00554 -5.32366 Z11 -1.66661 0.00009 0.00020 0.04861 0.05081 -1.61580 X12 10.56855 -0.00016 0.00013 -0.00788 -0.00802 10.56052 Y12 -7.71531 0.00041 0.00062 0.00829 0.00877 -7.70654 Z12 -1.57846 0.00006 -0.00031 0.02578 0.02892 -1.54955 X13 13.96763 -0.00014 0.00006 -0.00936 -0.00951 13.95812 Y13 -5.53206 0.00007 0.00071 0.01086 0.01136 -5.52070 Z13 -1.61447 -0.00001 -0.00063 0.01255 0.01627 -1.59820 X14 10.93411 -0.00010 -0.00024 -0.01662 -0.01675 10.91736 Y14 6.11373 -0.00068 0.00061 0.00715 0.00758 6.12131 Z14 -1.93026 0.00004 -0.00004 0.03916 0.04156 -1.88870 X15 14.21344 -0.00011 -0.00019 -0.01536 -0.01550 14.19794 Y15 3.75558 -0.00006 0.00069 0.00898 0.00943 3.76501 Z15 -1.84463 -0.00001 -0.00041 0.02643 0.02969 -1.81495 X16 4.68112 0.00007 -0.00007 -0.01325 -0.01339 4.66773 Y16 -0.63923 -0.00003 0.00045 0.00374 0.00415 -0.63508 Z16 -1.79560 0.00003 0.00050 0.06047 0.06198 -1.73362 X17 7.83204 0.00011 0.00012 -0.00799 -0.00813 7.82391 Y17 -7.64115 0.00056 0.00054 0.00622 0.00667 -7.63448 Z17 -1.59659 -0.00008 0.00000 0.03954 0.04212 -1.55447 X18 4.55745 0.00005 0.00006 -0.00997 -0.01011 4.54734 Y18 -5.27407 0.00005 0.00044 0.00373 0.00414 -5.26993 Z18 -1.67457 0.00002 0.00044 0.05861 0.06040 -1.61417 X19 11.78609 -0.00010 0.00020 -0.00577 -0.00591 11.78017 Y19 -10.12473 -0.00053 0.00065 0.00931 0.00980 -10.11493 Z19 -1.50464 -0.00001 -0.00053 0.01482 0.01832 -1.48632 X20 8.19837 0.00016 -0.00024 -0.01664 -0.01677 8.18160 Y20 6.17916 -0.00031 0.00054 0.00565 0.00606 6.18522 Z20 -1.95339 -0.00003 0.00023 0.04791 0.04971 -1.90368 X21 12.27474 -0.00012 -0.00030 -0.01743 -0.01756 12.25718 Y21 8.45778 0.00071 0.00064 0.00774 0.00818 8.46595 Z21 -1.98006 -0.00002 -0.00014 0.03544 0.03798 -1.94208 X22 4.80081 0.00009 -0.00019 -0.01588 -0.01601 4.78480 Y22 3.99447 -0.00013 0.00046 0.00402 0.00442 3.99890 Z22 -1.91280 0.00003 0.00054 0.05994 0.06115 -1.85165 X23 6.47762 0.00017 0.00020 -0.00633 -0.00647 6.47115 Y23 -9.97672 -0.00076 0.00050 0.00518 0.00562 -9.97111 Z23 -1.53616 0.00005 0.00009 0.04318 0.04561 -1.49055 X24 6.96972 0.00001 -0.00030 -0.01772 -0.01784 6.95188 Y24 8.58351 0.00052 0.00051 0.00515 0.00555 8.58907 Z24 -2.02665 -0.00001 0.00038 0.05124 0.05261 -1.97404 X25 11.02414 0.00057 -0.00035 -0.01835 -0.01846 11.00567 Y25 10.70185 -0.00050 0.00061 0.00709 0.00751 10.70936 Z25 -2.05056 0.00001 0.00002 0.03914 0.04126 -2.00929 X26 10.41638 0.00051 0.00027 -0.00416 -0.00429 10.41209 Y26 -12.29926 0.00046 0.00062 0.00836 0.00885 -12.29042 Z26 -1.45018 0.00003 -0.00044 0.01818 0.02151 -1.42867 X27 13.83886 -0.00013 0.00020 -0.00566 -0.00580 13.83305 Y27 -10.18018 0.00007 0.00072 0.01124 0.01176 -10.16842 Z27 -1.49265 -0.00002 -0.00076 0.00345 0.00736 -1.48529 X28 14.32734 -0.00008 -0.00030 -0.01744 -0.01757 14.30977 Y28 8.40643 -0.00007 0.00069 0.00842 0.00885 8.41529 Z28 -1.96105 -0.00002 -0.00034 0.02935 0.03234 -1.92871 X29 8.32920 -0.00049 -0.00035 -0.01850 -0.01861 8.31059 Y29 10.76713 -0.00035 0.00054 0.00576 0.00617 10.77330 Z29 -2.07527 0.00003 0.00028 0.04653 0.04806 -2.02721 X30 7.72263 -0.00073 0.00027 -0.00448 -0.00461 7.71802 Y30 -12.22475 0.00043 0.00054 0.00628 0.00674 -12.21801 Z30 -1.46423 0.00000 -0.00013 0.03285 0.03563 -1.42860 X31 4.42609 0.00004 0.00020 -0.00640 -0.00653 4.41955 Y31 -9.91790 0.00007 0.00044 0.00381 0.00422 -9.91368 Z31 -1.54226 0.00001 0.00034 0.05437 0.05639 -1.48587 X32 4.91549 0.00009 -0.00030 -0.01775 -0.01786 4.89764 Y32 8.61138 -0.00006 0.00046 0.00367 0.00407 8.61545 Z32 -2.04384 0.00004 0.00058 0.05765 0.05857 -1.98528 X33 12.06972 -0.00006 -0.00040 -0.01938 -0.01949 12.05023 Y33 12.46620 -0.00011 0.00064 0.00780 0.00822 12.47442 Z33 -2.08853 -0.00001 -0.00006 0.03627 0.03851 -2.05002 X34 11.37112 -0.00015 0.00032 -0.00289 -0.00302 11.36809 Y34 -14.11469 0.00013 0.00065 0.00903 0.00953 -14.10516 Z34 -1.39469 0.00001 -0.00061 0.00972 0.01332 -1.38137 X35 7.37557 0.00012 -0.00039 -0.01882 -0.01891 7.35665 Y35 12.58403 -0.00016 0.00052 0.00559 0.00599 12.59002 Z35 -2.13565 -0.00004 0.00040 0.04875 0.04994 -2.08570 X36 6.66398 0.00005 0.00033 -0.00299 -0.00312 6.66087 Y36 -13.98151 0.00015 0.00050 0.00532 0.00577 -13.97574 Z36 -1.41423 0.00003 -0.00007 0.03546 0.03811 -1.37611 X37 1.31447 0.00018 0.00025 0.00901 0.00987 1.32434 Y37 13.59187 -0.00012 -0.00013 -0.02066 -0.02087 13.57101 Z37 -2.93336 0.00000 0.00008 -0.04870 -0.04981 -2.98317 X38 2.95200 -0.00001 0.00026 0.00651 0.00751 2.95951 Y38 12.45296 -0.00002 -0.00012 -0.01673 -0.01700 12.43596 Z38 -3.42443 0.00010 0.00010 -0.06451 -0.06499 -3.48942 X39 0.81607 -0.00062 0.00019 0.02218 0.02218 0.83825 Y39 14.11402 0.00039 -0.00014 -0.03715 -0.03715 14.07687 Z39 -0.39303 -0.00021 0.00007 -0.04301 -0.04432 -0.43735 X40 -0.22116 -0.00050 0.00030 -0.00135 0.00018 -0.22098 Y40 14.50680 0.00028 -0.00011 -0.00919 -0.00950 14.49730 Z40 -4.87584 0.00029 0.00005 -0.03476 -0.03646 -4.91230 X41 -1.36754 0.00056 0.00018 0.02558 0.02539 -1.34215 Y41 15.64750 -0.00035 -0.00015 -0.04213 -0.04205 15.60545 Z41 0.24319 -0.00033 0.00003 -0.02249 -0.02466 0.21854 X42 2.36302 0.00022 0.00017 0.03263 0.03196 2.39499 Y42 13.21009 -0.00008 -0.00013 -0.04970 -0.04957 13.16052 Z42 1.57821 0.00049 0.00010 -0.05713 -0.05785 1.52036 X43 0.28308 0.00004 0.00038 -0.01451 -0.01209 0.27099 Y43 13.99718 -0.00005 -0.00006 0.00733 0.00685 14.00403 Z43 -7.43908 -0.00044 0.00006 -0.04044 -0.04194 -7.48102 X44 -2.40138 0.00066 0.00028 0.00178 0.00312 -2.39826 Y44 16.04279 -0.00038 -0.00012 -0.01451 -0.01474 16.02805 Z44 -4.23832 0.00018 0.00001 -0.01444 -0.01699 -4.25531 X45 -2.90292 -0.00025 0.00021 0.01502 0.01549 -2.88743 Y45 16.55914 0.00013 -0.00015 -0.03081 -0.03085 16.52829 Z45 -1.69964 0.00000 0.00000 -0.00868 -0.01144 -1.71108 X46 -1.86252 -0.00008 0.00013 0.03960 0.03857 -1.82396 Y46 16.16867 0.00005 -0.00015 -0.05887 -0.05857 16.11011 Z46 2.80554 0.00055 0.00002 -0.01655 -0.01891 2.78663 X47 -3.93383 -0.00028 0.00033 -0.00885 -0.00683 -3.94066 Y47 16.96568 0.00014 -0.00010 -0.00324 -0.00357 16.96211 Z47 -6.20790 -0.00055 -0.00002 -0.00077 -0.00392 -6.21182 X48 -1.23625 -0.00017 0.00044 -0.02456 -0.02146 -1.25771 Y48 14.92233 0.00005 -0.00003 0.01817 0.01759 14.93992 Z48 -9.35478 0.00049 0.00003 -0.02677 -0.02886 -9.38363 X49 1.92081 -0.00010 0.00040 -0.01656 -0.01399 1.90682 Y49 12.85147 0.00004 -0.00005 0.01157 0.01102 12.86250 Z49 -7.91664 0.00011 0.00009 -0.05575 -0.05660 -7.97325 X50 1.84974 -0.00023 0.00013 0.04619 0.04471 1.89445 Y50 13.73960 0.00008 -0.00012 -0.06635 -0.06598 13.67362 Z50 4.08818 -0.00053 0.00008 -0.05161 -0.05255 4.03563 X51 4.01291 -0.00003 0.00018 0.02964 0.02912 4.04203 Y51 12.07698 -0.00005 -0.00013 -0.04632 -0.04626 12.03073 Z51 1.11439 -0.00013 0.00012 -0.07260 -0.07268 1.04171 X52 -4.53726 0.00006 0.00020 0.01729 0.01762 -4.51964 Y52 17.70862 -0.00004 -0.00015 -0.03499 -0.03496 17.67366 Z52 -1.22092 -0.00004 -0.00003 0.00692 0.00352 -1.21740 X53 -3.41416 0.00029 0.00041 -0.02159 -0.01870 -3.43286 Y53 16.45388 -0.00013 -0.00005 0.01281 0.01231 16.46620 Z53 -8.71887 0.00048 -0.00001 -0.00645 -0.00939 -8.72826 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-10.72400 X60 -0.82129 0.00012 0.00008 0.06496 0.06244 -0.75886 Y60 15.78564 -0.00004 -0.00010 -0.08798 -0.08729 15.69836 Z60 7.32615 0.00063 0.00004 -0.02473 -0.02671 7.29943 X61 2.87141 0.00031 0.00010 0.07122 0.06829 2.93969 Y61 13.37856 -0.00022 -0.00006 -0.09631 -0.09555 13.28301 Z61 8.54391 -0.00043 0.00010 -0.06051 -0.06107 8.48284 X62 -2.25350 0.00043 0.00059 -0.04755 -0.04290 -2.29639 Y62 15.35783 -0.00027 0.00006 0.04532 0.04450 15.40233 Z62 -13.80624 0.00024 0.00001 -0.01887 -0.02135 -13.82759 X63 0.90521 -0.00009 0.00055 -0.03985 -0.03569 0.86952 Y63 13.27629 0.00004 0.00005 0.03916 0.03838 13.31467 Z63 -12.43287 0.00012 0.00007 -0.04767 -0.04891 -12.48178 X64 5.05398 -0.00010 0.00014 0.05418 0.05219 5.10617 Y64 11.69401 0.00002 -0.00007 -0.07659 -0.07613 11.61788 Z64 5.60986 -0.00005 0.00013 -0.08342 -0.08312 5.52673 X65 0.72086 -0.00053 0.00008 0.07512 0.07199 0.79286 Y65 14.87666 0.00030 -0.00007 -0.10010 -0.09926 14.77740 Z65 9.16999 -0.00022 0.00006 -0.03925 -0.04064 9.12934 X66 -4.39848 -0.00036 0.00055 -0.04473 -0.04028 -4.43875 Y66 16.86408 0.00024 0.00003 0.04011 0.03936 16.90344 Z66 -13.18056 0.00049 -0.00003 0.00132 -0.00199 -13.18255 X67 -6.58984 0.00008 0.00044 -0.02998 -0.02654 -6.61638 Y67 18.53784 -0.00004 -0.00004 0.01996 0.01942 18.55725 Z67 -10.24958 0.00005 -0.00007 0.02287 0.01870 -10.23089 X68 -2.45955 0.00003 0.00007 0.06782 0.06515 -2.39440 Y68 16.92799 -0.00002 -0.00011 -0.09110 -0.09034 16.83764 Z68 7.80148 -0.00010 0.00001 -0.00850 -0.01112 7.79037 X69 4.07820 -0.00010 0.00009 0.07949 0.07607 4.15428 Y69 12.67692 0.00004 -0.00002 -0.10666 -0.10577 12.57115 Z69 10.04675 0.00000 0.00012 -0.07166 -0.07175 9.97499 X70 -1.84359 -0.00009 0.00065 -0.05804 -0.05270 -1.89629 Y70 14.96344 0.00005 0.00011 0.05815 0.05722 15.02065 Z70 -15.77688 0.00005 0.00001 -0.02325 -0.02556 -15.80245 X71 0.32369 0.00005 0.00006 0.08687 0.08310 0.40679 Y71 15.28799 -0.00002 -0.00005 -0.11333 -0.11231 15.17569 Z71 11.13964 0.00001 0.00005 -0.03471 -0.03627 11.10338 X72 -5.58814 0.00007 0.00060 -0.05260 -0.04762 -5.63576 Y72 17.59026 -0.00003 0.00006 0.04888 0.04806 17.63832 Z72 -14.68535 0.00000 -0.00006 0.01162 0.00784 -14.67751 X73 -0.17702 0.00013 0.00024 0.00235 0.00141 -0.17561 Y73 -4.83659 0.00062 -0.00041 0.02002 0.01992 -4.81667 Z73 1.50604 0.00042 -0.00010 -0.01077 -0.01105 1.49499 X74 0.56454 0.00013 0.00035 0.00327 0.00184 0.56638 Y74 -4.78922 0.00013 -0.00036 0.02090 0.02100 -4.76823 Z74 3.42019 0.00022 -0.00013 -0.01052 -0.01060 3.40959 X75 -0.61247 -0.00009 0.00019 -0.00257 -0.00312 -0.61559 Y75 -2.55976 -0.00044 -0.00045 0.01909 0.01886 -2.54090 Z75 0.24249 -0.00037 -0.00015 -0.01060 -0.01125 0.23123 X76 -0.66201 -0.00018 0.00008 0.00561 0.00482 -0.65719 Y76 -7.17183 -0.00008 -0.00045 0.02025 0.02003 -7.15180 Z76 0.38020 -0.00041 -0.00001 -0.01134 -0.01150 0.36870 X77 -1.59351 0.00025 0.00011 -0.00394 -0.00376 -1.59727 Y77 -2.62354 0.00019 -0.00052 0.01743 0.01695 -2.60659 Z77 -2.31756 0.00059 -0.00013 -0.01090 -0.01184 -2.32940 X78 -0.12363 0.00004 0.00016 -0.00554 -0.00642 -0.13005 Y78 -0.19799 0.00095 -0.00044 0.01952 0.01938 -0.17861 Z78 1.36551 0.00020 -0.00020 -0.00899 -0.00974 1.35577 X79 -0.21697 0.00014 0.00008 0.00543 0.00420 -0.21276 Y79 -9.47500 0.00034 -0.00041 0.02118 0.02110 -9.45390 Z79 1.63933 0.00051 0.00005 -0.00974 -0.00951 1.62983 X80 -1.64841 0.00022 -0.00014 0.00967 0.00947 -1.63893 Y80 -7.23532 0.00068 -0.00052 0.01939 0.01892 -7.21640 Z80 -2.17726 0.00056 0.00004 -0.01248 -0.01288 -2.19014 X81 -2.08085 -0.00009 -0.00007 0.00419 0.00451 -2.07634 Y81 -4.95930 -0.00045 -0.00055 0.01767 0.01707 -4.94222 Z81 -3.44091 -0.00036 -0.00003 -0.01280 -0.01361 -3.45451 X82 -2.01565 -0.00009 0.00014 -0.01439 -0.01372 -2.02937 Y82 -0.32105 0.00015 -0.00055 0.01593 0.01532 -0.30573 Z82 -3.58426 -0.00031 -0.00020 -0.00953 -0.01086 -3.59512 X83 -2.13189 -0.00004 -0.00050 0.01883 0.01859 -2.11331 Y83 -9.59683 -0.00109 -0.00056 0.02014 0.01954 -9.57729 Z83 -3.29986 -0.00027 0.00018 -0.01355 -0.01378 -3.31364 X84 -0.69596 -0.00012 -0.00027 0.01123 0.00996 -0.68600 Y84 -11.78172 0.00004 -0.00046 0.02204 0.02183 -11.75989 Z84 0.50963 -0.00011 0.00018 -0.00989 -0.00949 0.50014 X85 0.52793 0.00020 0.00031 0.00062 -0.00099 0.52693 Y85 -9.43028 0.00026 -0.00035 0.02163 0.02175 -9.40853 Z85 3.55219 0.00031 0.00000 -0.00858 -0.00817 3.54402 X86 -0.55343 0.00010 0.00008 -0.01490 -0.01542 -0.56885 Y86 2.05081 -0.00070 -0.00048 0.01859 0.01832 2.06913 Z86 0.09919 0.00005 -0.00024 -0.00714 -0.00824 0.09094 X87 0.61247 0.00008 0.00015 -0.00039 -0.00189 0.61058 Y87 -0.14767 0.00002 -0.00039 0.02084 0.02089 -0.12678 Z87 3.28221 0.00013 -0.00020 -0.00936 -0.00987 3.27234 X88 -2.81626 -0.00010 -0.00019 0.00579 0.00659 -2.80967 Y88 -5.00725 -0.00012 -0.00060 0.01663 0.01585 -4.99140 Z88 -5.35741 -0.00032 0.00000 -0.01361 -0.01461 -5.37203 X89 -1.68850 0.00006 -0.00060 0.02037 0.01957 -1.66894 Y89 -11.84447 0.00088 -0.00054 0.02190 0.02141 -11.82305 Z89 -2.03960 0.00004 0.00026 -0.01196 -0.01180 -2.05139 X90 -2.87320 -0.00015 -0.00073 0.02481 0.02494 -2.84827 Y90 -9.64665 -0.00009 -0.00062 0.01987 0.01908 -9.62757 Z90 -5.21395 -0.00042 0.00023 -0.01502 -0.01543 -5.22938 X91 -0.24290 0.00026 -0.00034 0.00891 0.00712 -0.23578 Y91 -14.12504 0.00045 -0.00043 0.02318 0.02309 -14.10195 Z91 1.77318 0.00041 0.00026 -0.00733 -0.00652 1.76665 X92 -1.52678 0.00014 0.00013 -0.02084 -0.02049 -1.54727 Y92 1.98710 -0.00014 -0.00053 0.01627 0.01576 2.00286 Z92 -2.45907 0.00018 -0.00025 -0.00700 -0.00842 -2.46749 X93 -0.06680 -0.00002 -0.00008 -0.01794 -0.01893 -0.08573 Y93 4.45390 0.00093 -0.00047 0.01946 0.01928 4.47318 Z93 1.22922 -0.00007 -0.00027 -0.00454 -0.00571 1.22351 X94 -2.74673 -0.00004 0.00014 -0.01738 -0.01611 -2.76284 Y94 -0.36685 -0.00015 -0.00059 0.01419 0.01340 -0.35344 Z94 -5.50311 -0.00019 -0.00019 -0.00963 -0.01119 -5.51429 X95 -2.17442 0.00000 -0.00109 0.03154 0.03056 -2.14386 Y95 -14.24651 -0.00132 -0.00059 0.02306 0.02245 -14.22406 Z95 -3.16653 -0.00006 0.00042 -0.01258 -0.01220 -3.17873 X96 -1.94491 0.00001 0.00013 -0.03388 -0.03309 -1.97800 Y96 4.33096 0.00028 -0.00057 0.01523 0.01459 4.34555 Z96 -3.73449 -0.00015 -0.00031 -0.00428 -0.00608 -3.74057 X97 -0.50253 0.00028 -0.00014 -0.02788 -0.02848 -0.53101 Y97 6.63745 -0.00041 -0.00051 0.01863 0.01831 6.65577 Z97 -0.05859 0.00077 -0.00031 -0.00194 -0.00347 -0.06206 X98 -0.73262 0.00010 -0.00081 0.01967 0.01773 -0.71489 Y98 -16.36542 -0.00057 -0.00048 0.02448 0.02425 -16.34117 Z98 0.61986 0.00033 0.00041 -0.00783 -0.00684 0.61302 X99 0.50251 0.00022 -0.00003 -0.00109 -0.00318 0.49933 Y99 -14.07551 0.00031 -0.00036 0.02335 0.02347 -14.05205 Z99 3.68377 0.00041 0.00019 -0.00525 -0.00429 3.67948 X100 0.65586 0.00006 -0.00017 -0.01166 -0.01334 0.64251 Y100 4.50020 -0.00001 -0.00044 0.02098 0.02097 4.52118 Z100 3.14957 0.00010 -0.00025 -0.00498 -0.00590 3.14367 X101 -1.45143 -0.00008 -0.00002 -0.03604 -0.03572 -1.48715 Y101 6.57414 -0.00006 -0.00056 0.01634 0.01579 6.58992 Z101 -2.58167 -0.00047 -0.00034 -0.00169 -0.00355 -2.58522 X102 -1.71535 -0.00029 -0.00121 0.03179 0.03025 -1.68510 Y102 -16.42705 0.00055 -0.00057 0.02461 0.02411 -16.40294 Z102 -1.88679 -0.00098 0.00050 -0.01059 -0.00981 -1.89660 X103 -2.92096 -0.00018 -0.00139 0.04028 0.03961 -2.88135 Y103 -14.29145 -0.00009 -0.00066 0.02326 0.02244 -14.26901 Z103 -5.07678 -0.00047 0.00049 -0.01445 -0.01424 -5.09102 X104 -2.67110 0.00000 0.00023 -0.04091 -0.03942 -2.71052 Y104 4.28069 -0.00015 -0.00060 0.01326 0.01244 4.29314 Z104 -5.65366 -0.00009 -0.00033 -0.00376 -0.00581 -5.65947 X105 -0.13884 0.00007 -0.00030 -0.02955 -0.03055 -0.16939 Y105 8.45038 0.00018 -0.00051 0.01945 0.01920 8.46959 Z105 0.82880 0.00000 -0.00033 0.00023 -0.00135 0.82745 X106 -0.38080 -0.00004 -0.00090 0.01891 0.01653 -0.36426 Y106 -18.12942 -0.00003 -0.00047 0.02527 0.02513 -18.10429 Z106 1.60546 -0.00014 0.00048 -0.00626 -0.00495 1.60051 X107 -1.77423 0.00006 -0.00004 -0.04437 -0.04373 -1.81795 Y107 8.34265 0.00003 -0.00059 0.01586 0.01521 8.35785 Z107 -3.56943 0.00009 -0.00038 0.00071 -0.00143 -3.57087 X108 -2.09416 -0.00017 -0.00161 0.04160 0.03990 -2.05426 Y108 -18.23707 -0.00065 -0.00061 0.02551 0.02490 -18.21217 Z108 -2.76888 -0.00038 0.00063 -0.01065 -0.00972 -2.77860 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.112306 0.001800 NO RMS Displacement 0.032348 0.001200 NO Predicted change in Energy=-8.072615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.825447 4.279346 -1.887150 2 1 0 3.016214 5.275532 -2.279156 3 6 0 1.506644 3.881475 -1.659499 4 6 0 3.906581 3.434686 -1.626890 5 6 0 1.253229 2.551289 -1.137033 6 6 0 0.410793 4.727500 -1.918955 7 6 0 5.239597 3.827896 -1.853920 8 6 0 3.652077 2.105341 -1.102880 9 6 0 2.333205 1.706174 -0.874618 10 6 0 -0.078772 2.153147 -0.909746 11 6 0 4.745367 1.257794 -0.838774 12 6 0 6.305042 2.985053 -1.591096 13 1 0 5.432489 4.823302 -2.247340 14 6 0 -0.892794 4.324049 -1.691998 15 1 0 0.599451 5.724635 -2.309712 16 1 0 2.141757 0.711884 -0.479247 17 6 0 6.050169 1.659036 -1.066384 18 1 0 4.554520 0.263779 -0.442434 19 6 0 7.660540 3.376282 -1.818050 20 6 0 -1.143763 2.995832 -1.172486 21 6 0 -2.011602 5.174317 -1.953169 22 1 0 -0.270756 1.158562 -0.514732 23 6 0 7.164207 0.805167 -0.797445 24 6 0 -2.497982 2.597957 -0.947154 25 6 0 -3.283742 4.752173 -1.723662 26 6 0 8.689055 2.528105 -1.547685 27 1 0 7.851324 4.370550 -2.212973 28 1 0 -1.821803 6.171016 -2.341927 29 6 0 -3.531620 3.443192 -1.213422 30 6 0 8.437583 1.223754 -1.028691 31 1 0 6.971705 -0.187052 -0.399917 32 1 0 -2.675161 1.598696 -0.557262 33 1 0 -4.123159 5.409639 -1.927457 34 1 0 9.713354 2.840830 -1.725980 35 1 0 -4.557248 3.129543 -1.041019 36 1 0 9.272662 0.563024 -0.816608 37 6 0 -5.584465 0.112879 -0.313368 38 1 0 -4.883652 0.712327 -0.888512 39 6 0 -5.781766 0.400304 1.039852 40 6 0 -6.269816 -0.919599 -0.957885 41 6 0 -6.724905 -0.401292 1.797475 42 6 0 -5.099512 1.444599 1.696354 43 6 0 -6.079563 -1.207357 -2.323398 44 6 0 -7.213794 -1.719279 -0.200296 45 6 0 -7.408470 -1.434149 1.152676 46 6 0 -6.920313 -0.107697 3.160837 47 6 0 -7.904092 -2.754798 -0.858793 48 6 0 -6.767508 -2.225908 -2.957950 49 1 0 -5.374737 -0.605526 -2.891824 50 6 0 -5.302994 1.719896 3.037369 51 1 0 -4.399359 2.055486 1.132581 52 1 0 -8.114950 -2.033606 1.721162 53 6 0 -7.709052 -3.025253 -2.201613 54 1 0 -8.611265 -3.355586 -0.292574 55 6 0 -6.584169 -2.520194 -4.343985 56 6 0 -6.242141 0.918778 3.793811 57 6 0 -4.615437 2.778986 3.706108 58 1 0 -7.626174 -0.708559 3.728923 59 6 0 -8.408888 -4.071478 -2.877514 60 6 0 -6.434760 1.222961 5.176187 61 6 0 -4.832750 3.030427 5.024414 62 6 0 -7.274546 -3.526253 -4.943955 63 1 0 -5.878990 -1.918259 -4.910024 64 1 0 -3.914456 3.380353 3.134412 65 6 0 -5.755781 2.240356 5.770624 66 6 0 -8.200788 -4.313827 -4.199265 67 1 0 -9.114246 -4.671014 -2.309417 68 1 0 -7.138447 0.620825 5.743897 69 1 0 -4.303517 3.838834 5.519271 70 1 0 -7.125267 -3.737060 -5.998009 71 1 0 -5.912643 2.459314 6.821732 72 1 0 -8.740747 -5.112166 -4.698658 73 6 0 4.071821 -1.408926 2.002967 74 1 0 4.184459 -0.683394 2.804370 75 6 0 2.797784 -1.658462 1.486931 76 6 0 5.205047 -2.062712 1.517702 77 6 0 2.648457 -2.623693 0.413058 78 6 0 1.650630 -1.000666 1.970834 79 6 0 6.493065 -1.813849 2.031332 80 6 0 5.055223 -3.027539 0.444736 81 6 0 3.782193 -3.276080 -0.072115 82 6 0 1.361873 -2.867531 -0.105216 83 6 0 6.202573 -3.679583 -0.040792 84 6 0 7.611617 -2.461622 1.543074 85 1 0 6.607108 -1.089782 2.832942 86 6 0 0.391263 -1.252318 1.453770 87 1 0 1.761475 -0.275124 2.773498 88 1 0 3.670508 -3.998011 -0.876624 89 6 0 7.461248 -3.425527 0.473951 90 1 0 6.091407 -4.402071 -0.844121 91 6 0 8.921156 -2.212481 2.057853 92 6 0 0.242587 -2.215601 0.380347 93 6 0 -0.777530 -0.590477 1.942506 94 1 0 1.249346 -3.589714 -0.910505 95 6 0 8.629317 -4.082128 -0.013754 96 6 0 -1.066007 -2.456442 -0.141413 97 6 0 -2.004289 -0.854978 1.415827 98 6 0 10.003427 -2.861681 1.559574 99 1 0 9.032412 -1.490500 2.859715 100 1 0 -0.665522 0.129373 2.749284 101 6 0 -2.149961 -1.800744 0.355506 102 6 0 9.855069 -3.811387 0.508671 103 1 0 8.515310 -4.804727 -0.814844 104 1 0 -1.175997 -3.178525 -0.946790 105 1 0 -2.884909 -0.350447 1.802378 106 1 0 10.991591 -2.662028 1.961634 107 1 0 -3.138986 -1.989981 -0.049412 108 1 0 10.733006 -4.317764 0.127317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0491500 0.0165263 0.0154318 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8324.8932483269 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21106774 A.U. after 11 cycles Convg = 0.7705D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000115314 0.000073954 -0.000053238 2 1 -0.000107334 -0.000016047 -0.000004881 3 6 -0.000534109 -0.000357577 0.000050236 4 6 -0.000571877 0.000072596 0.000059745 5 6 0.000571394 -0.000079675 -0.000066527 6 6 0.000023975 0.000575395 -0.000044152 7 6 0.000084840 -0.000441353 -0.000033770 8 6 0.000576721 0.000299189 -0.000065456 9 6 -0.000148501 -0.000077480 0.000071444 10 6 -0.000046728 0.000414959 0.000062185 11 6 -0.000056560 -0.000577429 0.000067791 12 6 -0.000167966 0.000391254 0.000036629 13 1 -0.000137850 0.000036319 -0.000004859 14 6 -0.000086309 -0.000589628 0.000014717 15 1 -0.000085909 -0.000070959 -0.000007839 16 1 0.000085640 -0.000013290 0.000021989 17 6 0.000129119 0.000466017 -0.000055509 18 1 0.000065545 0.000065494 0.000009725 19 6 -0.000111634 -0.000613037 -0.000001765 20 6 0.000153075 -0.000286021 -0.000014180 21 6 -0.000144713 0.000619990 -0.000022933 22 1 0.000105417 -0.000098406 0.000022879 23 6 0.000149266 -0.000607890 0.000031185 24 6 0.000091574 0.000512177 -0.000068531 25 6 0.000547308 -0.000413125 -0.000020384 26 6 0.000442072 0.000470250 0.000027763 27 1 -0.000145063 0.000036237 -0.000007973 28 1 -0.000054871 -0.000080148 -0.000012294 29 6 -0.000431535 -0.000387547 -0.000006671 30 6 -0.000611515 0.000280520 0.000005911 31 1 0.000069863 0.000082601 -0.000008116 32 1 0.000096472 -0.000063113 -0.000018877 33 1 -0.000090486 -0.000160560 -0.000014968 34 1 -0.000105002 0.000054074 0.000007769 35 1 0.000111021 -0.000150689 -0.000062865 36 1 0.000083833 0.000181227 0.000030057 37 6 0.000231402 -0.000156348 -0.000030449 38 1 0.000102002 -0.000111065 0.000075676 39 6 -0.000509896 0.000353214 -0.000295109 40 6 -0.000382074 0.000212842 0.000190898 41 6 0.000436978 -0.000274092 -0.000266949 42 6 0.000178548 -0.000025015 0.000340171 43 6 0.000105302 -0.000073215 -0.000384366 44 6 0.000511023 -0.000286720 0.000221753 45 6 -0.000231406 0.000114638 0.000010143 46 6 -0.000117175 0.000071489 0.000555659 47 6 -0.000200814 0.000080783 -0.000528790 48 6 -0.000094527 0.000016470 0.000398202 49 1 -0.000007917 -0.000042227 0.000062216 50 6 -0.000144868 0.000037543 -0.000421668 51 1 0.000013405 -0.000079904 -0.000043268 52 1 -0.000059795 0.000052902 0.000017295 53 6 0.000144309 -0.000040106 0.000468381 54 1 -0.000083731 0.000070609 0.000086900 55 6 -0.000056352 -0.000005757 -0.000507140 56 6 -0.000016350 0.000006746 -0.000463995 57 6 0.000076568 -0.000048963 0.000397127 58 1 -0.000035029 0.000027510 -0.000025345 59 6 -0.000057683 0.000001031 -0.000553131 60 6 0.000079622 -0.000020675 0.000718234 61 6 0.000388181 -0.000242960 -0.000197160 62 6 0.000493190 -0.000303000 0.000264393 63 1 0.000005148 -0.000036155 0.000083296 64 1 0.000006679 -0.000052335 -0.000119528 65 6 -0.000599519 0.000337869 -0.000333126 66 6 -0.000489176 0.000305649 0.000384544 67 1 -0.000089552 0.000079381 0.000091910 68 1 -0.000021952 0.000015644 -0.000043577 69 1 -0.000176694 0.000093025 -0.000067939 70 1 -0.000026822 -0.000000046 -0.000035007 71 1 -0.000035869 0.000048815 0.000161592 72 1 0.000088895 -0.000038677 0.000063078 73 6 0.000152424 0.000866351 0.000537401 74 1 0.000013732 0.000145356 0.000027739 75 6 -0.000013589 -0.000385961 -0.000316137 76 6 -0.000131527 -0.000157420 -0.000286480 77 6 0.000305847 0.000325167 0.000823811 78 6 0.000046054 0.000895299 0.000283545 79 6 0.000214036 0.000947470 0.000671326 80 6 0.000301016 0.000853035 0.000718164 81 6 -0.000103794 -0.000436802 -0.000333971 82 6 -0.000041068 0.000406253 -0.000204329 83 6 -0.000089027 -0.001297505 -0.000298110 84 6 -0.000163547 -0.000239622 -0.000011017 85 1 0.000267949 0.000350214 0.000526350 86 6 0.000115410 -0.000560072 -0.000098949 87 1 -0.000173054 -0.000047912 -0.000386038 88 1 -0.000069839 -0.000146257 -0.000228203 89 6 0.000133697 0.001079369 0.000124180 90 1 -0.000248284 -0.000211815 -0.000662683 91 6 0.000487941 0.001514168 0.000750366 92 6 0.000168680 -0.000078324 0.000479604 93 6 -0.000008403 0.000581954 -0.000017012 94 1 0.000124087 -0.000086982 0.000246058 95 6 -0.000058856 -0.001890106 -0.000127792 96 6 0.000186379 0.001082641 0.000122573 97 6 -0.000001292 -0.000158025 0.000054578 98 6 -0.000007934 -0.001554651 0.000163408 99 1 0.000467885 0.000488108 0.000969326 100 1 -0.000204652 -0.000148599 -0.000521376 101 6 -0.000053258 -0.000565411 -0.000196108 102 6 -0.000380362 0.000662224 -0.001288972 103 1 -0.000368155 -0.000294795 -0.000937994 104 1 0.000304279 0.000001449 0.000622509 105 1 -0.000070179 -0.000187843 -0.000412076 106 1 -0.000064079 -0.000080427 -0.000180460 107 1 0.000068434 0.000127542 0.000089579 108 1 -0.000395485 -0.001435248 -0.000901972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890106 RMS 0.000372327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 17 20 19 DE= 6.11D-05 DEPred=-8.07D-06 R=-7.57D+00 Trust test=-7.57D+00 RLast= 5.82D-01 DXMaxT set to 2.92D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99879. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.02704 0.00012 0.01288 0.00000 0.01288 12.03992 Y1 -0.82508 0.00007 -0.00905 0.00000 -0.00905 -0.83413 Z1 -1.71405 -0.00005 -0.03266 0.00000 -0.03266 -1.74670 X2 14.08125 -0.00011 0.01280 0.00000 0.01280 14.09405 Y2 -0.87782 -0.00002 -0.01047 0.00000 -0.01047 -0.88830 Z2 -1.70660 0.00000 -0.02419 0.00000 -0.02419 -1.73078 X3 10.80577 -0.00053 0.01455 0.00000 0.01455 10.82032 Y3 1.51288 -0.00036 -0.00795 0.00000 -0.00795 1.50493 Z3 -1.77510 0.00005 -0.03980 0.00000 -0.03980 -1.81490 X4 10.68692 -0.00057 0.01158 0.00000 0.01158 10.69850 Y4 -3.09781 0.00007 -0.00842 0.00000 -0.00842 -3.10623 Z4 -1.66406 0.00006 -0.03541 0.00000 -0.03541 -1.69947 X5 8.06387 0.00057 0.01450 0.00000 0.01450 8.07837 Y5 1.58083 -0.00008 -0.00623 0.00000 -0.00623 1.57459 Z5 -1.78656 -0.00007 -0.04959 0.00000 -0.04959 -1.83615 X6 12.14354 0.00002 0.01549 0.00000 0.01549 12.15903 Y6 3.81348 0.00058 -0.00849 0.00000 -0.00849 3.80499 Z6 -1.82492 -0.00004 -0.03663 0.00000 -0.03663 -1.86155 X7 11.90370 0.00008 0.00958 0.00000 0.00958 11.91328 Y7 -5.46370 -0.00044 -0.00952 0.00000 -0.00952 -5.47322 Z7 -1.60295 -0.00003 -0.02617 0.00000 -0.02617 -1.62912 X8 7.94511 0.00058 0.01154 0.00000 0.01154 7.95665 Y8 -3.02751 0.00030 -0.00647 0.00000 -0.00647 -3.03398 Z8 -1.67240 -0.00007 -0.04696 0.00000 -0.04696 -1.71937 X9 6.72115 -0.00015 0.01333 0.00000 0.01333 6.73448 Y9 -0.68981 -0.00008 -0.00551 0.00000 -0.00551 -0.69532 Z9 -1.73326 0.00007 -0.05378 0.00000 -0.05378 -1.78704 X10 6.83864 -0.00005 0.01594 0.00000 0.01594 6.85457 Y10 3.94328 0.00041 -0.00558 0.00000 -0.00558 3.93769 Z10 -1.85039 0.00006 -0.05428 0.00000 -0.05428 -1.90467 X11 6.60078 -0.00006 0.01007 0.00000 0.01007 6.61084 Y11 -5.32366 -0.00058 -0.00553 0.00000 -0.00553 -5.32919 Z11 -1.61580 0.00007 -0.05075 0.00000 -0.05075 -1.66655 X12 10.56052 -0.00017 0.00801 0.00000 0.00801 10.56854 Y12 -7.70654 0.00039 -0.00875 0.00000 -0.00875 -7.71529 Z12 -1.54955 0.00004 -0.02888 0.00000 -0.02888 -1.57843 X13 13.95812 -0.00014 0.00950 0.00000 0.00950 13.96762 Y13 -5.52070 0.00004 -0.01135 0.00000 -0.01135 -5.53204 Z13 -1.59820 0.00000 -0.01625 0.00000 -0.01625 -1.61445 X14 10.91736 -0.00009 0.01673 0.00000 0.01673 10.93409 Y14 6.12131 -0.00059 -0.00757 0.00000 -0.00757 6.11374 Z14 -1.88870 0.00001 -0.04151 0.00000 -0.04151 -1.93021 X15 14.19794 -0.00009 0.01548 0.00000 0.01548 14.21342 Y15 3.76501 -0.00007 -0.00942 0.00000 -0.00942 3.75559 Z15 -1.81495 -0.00001 -0.02965 0.00000 -0.02965 -1.84460 X16 4.66773 0.00009 0.01337 0.00000 0.01337 4.68110 Y16 -0.63508 -0.00001 -0.00414 0.00000 -0.00414 -0.63922 Z16 -1.73362 0.00002 -0.06191 0.00000 -0.06191 -1.79552 X17 7.82391 0.00013 0.00812 0.00000 0.00812 7.83203 Y17 -7.63448 0.00047 -0.00666 0.00000 -0.00666 -7.64114 Z17 -1.55447 -0.00006 -0.04207 0.00000 -0.04207 -1.59654 X18 4.54734 0.00007 0.01010 0.00000 0.01010 4.55744 Y18 -5.26993 0.00007 -0.00414 0.00000 -0.00414 -5.27407 Z18 -1.61417 0.00001 -0.06032 0.00000 -0.06032 -1.67450 X19 11.78017 -0.00011 0.00591 0.00000 0.00591 11.78608 Y19 -10.11493 -0.00061 -0.00979 0.00000 -0.00979 -10.12472 Z19 -1.48632 0.00000 -0.01830 0.00000 -0.01830 -1.50462 X20 8.18160 0.00015 0.01675 0.00000 0.01675 8.19835 Y20 6.18522 -0.00029 -0.00605 0.00000 -0.00605 6.17917 Z20 -1.90368 -0.00001 -0.04965 0.00000 -0.04965 -1.95333 X21 12.25718 -0.00014 0.01754 0.00000 0.01754 12.27472 Y21 8.46595 0.00062 -0.00817 0.00000 -0.00817 8.45778 Z21 -1.94208 -0.00002 -0.03794 0.00000 -0.03794 -1.98001 X22 4.78480 0.00011 0.01599 0.00000 0.01599 4.80079 Y22 3.99890 -0.00010 -0.00442 0.00000 -0.00442 3.99448 Z22 -1.85165 0.00002 -0.06108 0.00000 -0.06108 -1.91272 X23 6.47115 0.00015 0.00646 0.00000 0.00646 6.47761 Y23 -9.97111 -0.00061 -0.00561 0.00000 -0.00561 -9.97672 Z23 -1.49055 0.00003 -0.04555 0.00000 -0.04555 -1.53610 X24 6.95188 0.00009 0.01782 0.00000 0.01782 6.96970 Y24 8.58907 0.00051 -0.00555 0.00000 -0.00555 8.58352 Z24 -1.97404 -0.00007 -0.05254 0.00000 -0.05254 -2.02659 X25 11.00567 0.00055 0.01844 0.00000 0.01844 11.02411 Y25 10.70936 -0.00041 -0.00750 0.00000 -0.00750 10.70186 Z25 -2.00929 -0.00002 -0.04121 0.00000 -0.04121 -2.05051 X26 10.41209 0.00044 0.00429 0.00000 0.00429 10.41638 Y26 -12.29042 0.00047 -0.00884 0.00000 -0.00884 -12.29925 Z26 -1.42867 0.00003 -0.02148 0.00000 -0.02148 -1.45015 X27 13.83305 -0.00015 0.00579 0.00000 0.00579 13.83885 Y27 -10.16842 0.00004 -0.01175 0.00000 -0.01175 -10.18016 Z27 -1.48529 -0.00001 -0.00736 0.00000 -0.00736 -1.49264 X28 14.30977 -0.00005 0.01755 0.00000 0.01755 14.32732 Y28 8.41529 -0.00008 -0.00884 0.00000 -0.00884 8.40645 Z28 -1.92871 -0.00001 -0.03230 0.00000 -0.03230 -1.96101 X29 8.31059 -0.00043 0.01859 0.00000 0.01859 8.32917 Y29 10.77330 -0.00039 -0.00616 0.00000 -0.00616 10.76714 Z29 -2.02721 -0.00001 -0.04800 0.00000 -0.04800 -2.07521 X30 7.71802 -0.00061 0.00460 0.00000 0.00460 7.72262 Y30 -12.21801 0.00028 -0.00673 0.00000 -0.00673 -12.22474 Z30 -1.42860 0.00001 -0.03559 0.00000 -0.03559 -1.46419 X31 4.41955 0.00007 0.00653 0.00000 0.00653 4.42608 Y31 -9.91368 0.00008 -0.00422 0.00000 -0.00422 -9.91790 Z31 -1.48587 -0.00001 -0.05632 0.00000 -0.05632 -1.54219 X32 4.89764 0.00010 0.01784 0.00000 0.01784 4.91547 Y32 8.61545 -0.00006 -0.00406 0.00000 -0.00406 8.61139 Z32 -1.98528 -0.00002 -0.05850 0.00000 -0.05850 -2.04377 X33 12.05023 -0.00009 0.01947 0.00000 0.01947 12.06970 Y33 12.47442 -0.00016 -0.00821 0.00000 -0.00821 12.46621 Z33 -2.05002 -0.00001 -0.03846 0.00000 -0.03846 -2.08848 X34 11.36809 -0.00011 0.00302 0.00000 0.00302 11.37111 Y34 -14.10516 0.00005 -0.00952 0.00000 -0.00952 -14.11468 Z34 -1.38137 0.00001 -0.01330 0.00000 -0.01330 -1.39467 X35 7.35665 0.00011 0.01889 0.00000 0.01889 7.37554 Y35 12.59002 -0.00015 -0.00599 0.00000 -0.00599 12.58404 Z35 -2.08570 -0.00006 -0.04988 0.00000 -0.04988 -2.13559 X36 6.66087 0.00008 0.00311 0.00000 0.00311 6.66398 Y36 -13.97574 0.00018 -0.00576 0.00000 -0.00576 -13.98150 Z36 -1.37611 0.00003 -0.03807 0.00000 -0.03807 -1.41418 X37 1.32434 0.00023 -0.00986 0.00000 -0.00986 1.31449 Y37 13.57101 -0.00016 0.02084 0.00000 0.02084 13.59185 Z37 -2.98317 -0.00003 0.04975 0.00000 0.04975 -2.93342 X38 2.95951 0.00010 -0.00750 0.00000 -0.00750 2.95200 Y38 12.43596 -0.00011 0.01698 0.00000 0.01698 12.45294 Z38 -3.48942 0.00008 0.06491 0.00000 0.06491 -3.42450 X39 0.83825 -0.00051 -0.02216 0.00000 -0.02216 0.81609 Y39 14.07687 0.00035 0.03710 0.00000 0.03710 14.11398 Z39 -0.43735 -0.00030 0.04427 0.00000 0.04427 -0.39308 X40 -0.22098 -0.00038 -0.00018 0.00000 -0.00018 -0.22116 Y40 14.49730 0.00021 0.00949 0.00000 0.00949 14.50679 Z40 -4.91230 0.00019 0.03641 0.00000 0.03641 -4.87588 X41 -1.34215 0.00044 -0.02536 0.00000 -0.02536 -1.36751 Y41 15.60545 -0.00027 0.04200 0.00000 0.04200 15.64745 Z41 0.21854 -0.00027 0.02463 0.00000 0.02463 0.24316 X42 2.39499 0.00018 -0.03193 0.00000 -0.03193 2.36306 Y42 13.16052 -0.00003 0.04951 0.00000 0.04951 13.21003 Z42 1.52036 0.00034 0.05778 0.00000 0.05778 1.57814 X43 0.27099 0.00011 0.01208 0.00000 0.01208 0.28307 Y43 14.00403 -0.00007 -0.00684 0.00000 -0.00684 13.99719 Z43 -7.48102 -0.00038 0.04189 0.00000 0.04189 -7.43913 X44 -2.39826 0.00051 -0.00311 0.00000 -0.00311 -2.40137 Y44 16.02805 -0.00029 0.01472 0.00000 0.01472 16.04277 Z44 -4.25531 0.00022 0.01697 0.00000 0.01697 -4.23834 X45 -2.88743 -0.00023 -0.01547 0.00000 -0.01547 -2.90290 Y45 16.52829 0.00011 0.03081 0.00000 0.03081 16.55910 Z45 -1.71108 0.00001 0.01143 0.00000 0.01143 -1.69966 X46 -1.82396 -0.00012 -0.03852 0.00000 -0.03852 -1.86248 Y46 16.11011 0.00007 0.05850 0.00000 0.05850 16.16860 Z46 2.78663 0.00056 0.01889 0.00000 0.01889 2.80552 X47 -3.94066 -0.00020 0.00682 0.00000 0.00682 -3.93384 Y47 16.96211 0.00008 0.00357 0.00000 0.00357 16.96567 Z47 -6.21182 -0.00053 0.00392 0.00000 0.00392 -6.20790 X48 -1.25771 -0.00009 0.02144 0.00000 0.02144 -1.23627 Y48 14.93992 0.00002 -0.01757 0.00000 -0.01757 14.92235 Z48 -9.38363 0.00040 0.02882 0.00000 0.02882 -9.35481 X49 1.90682 -0.00001 0.01397 0.00000 0.01397 1.92079 Y49 12.86250 -0.00004 -0.01101 0.00000 -0.01101 12.85149 Z49 -7.97325 0.00006 0.05653 0.00000 0.05653 -7.91671 X50 1.89445 -0.00014 -0.04466 0.00000 -0.04466 1.84980 Y50 13.67362 0.00004 0.06590 0.00000 0.06590 13.73952 Z50 4.03563 -0.00042 0.05248 0.00000 0.05248 4.08811 X51 4.04203 0.00001 -0.02908 0.00000 -0.02908 4.01295 Y51 12.03073 -0.00008 0.04620 0.00000 0.04620 12.07693 Z51 1.04171 -0.00004 0.07259 0.00000 0.07259 1.11430 X52 -4.51964 -0.00006 -0.01760 0.00000 -0.01760 -4.53724 Y52 17.67366 0.00005 0.03492 0.00000 0.03492 17.70858 Z52 -1.21740 0.00002 -0.00352 0.00000 -0.00352 -1.22092 X53 -3.43286 0.00014 0.01868 0.00000 0.01868 -3.41418 Y53 16.46620 -0.00004 -0.01230 0.00000 -0.01230 16.45390 Z53 -8.72826 0.00047 0.00938 0.00000 0.00938 -8.71889 X54 -5.57382 -0.00008 0.00472 0.00000 0.00472 -5.56911 Y54 18.10826 0.00007 0.00790 0.00000 0.00790 18.11616 Z54 -5.72312 0.00009 -0.01107 0.00000 -0.01107 -5.73419 X55 -0.76495 -0.00006 0.03385 0.00000 0.03385 -0.73110 Y55 14.45674 -0.00001 -0.03419 0.00000 -0.03419 14.42255 Z55 -11.99387 -0.00051 0.03427 0.00000 0.03427 -11.95961 X56 -0.28317 -0.00002 -0.04828 0.00000 -0.04828 -0.33146 Y56 15.19487 0.00001 0.07020 0.00000 0.07020 15.26508 Z56 4.69035 -0.00046 0.03238 0.00000 0.03238 4.72273 X57 3.47000 0.00008 -0.05520 0.00000 -0.05520 3.41480 Y57 12.75251 -0.00005 0.07932 0.00000 0.07932 12.83183 Z57 6.02560 0.00040 0.06682 0.00000 0.06682 6.09241 X58 -3.45816 -0.00004 -0.04093 0.00000 -0.04093 -3.49910 Y58 17.25386 0.00003 0.06205 0.00000 0.06205 17.31591 Z58 3.27876 -0.00003 0.00369 0.00000 0.00369 3.28245 X59 -4.98461 -0.00006 0.02867 0.00000 0.02867 -4.95594 Y59 17.41402 0.00000 -0.02372 0.00000 -0.02372 17.39030 Z59 -10.72400 -0.00055 -0.00365 0.00000 -0.00365 -10.72765 X60 -0.75886 0.00008 -0.06236 0.00000 -0.06236 -0.82122 Y60 15.69836 -0.00002 0.08718 0.00000 0.08718 15.78554 Z60 7.29943 0.00072 0.02668 0.00000 0.02668 7.32611 X61 2.93969 0.00039 -0.06820 0.00000 -0.06820 2.87149 Y61 13.28301 -0.00024 0.09544 0.00000 0.09544 13.37845 Z61 8.48284 -0.00020 0.06099 0.00000 0.06099 8.54383 X62 -2.29639 0.00049 0.04284 0.00000 0.04284 -2.25355 Y62 15.40233 -0.00030 -0.04445 0.00000 -0.04445 15.35788 Z62 -13.82759 0.00026 0.02132 0.00000 0.02132 -13.80627 X63 0.86952 0.00001 0.03565 0.00000 0.03565 0.90517 Y63 13.31467 -0.00004 -0.03833 0.00000 -0.03833 13.27634 Z63 -12.48178 0.00008 0.04885 0.00000 0.04885 -12.43293 X64 5.10617 0.00001 -0.05213 0.00000 -0.05213 5.05405 Y64 11.61788 -0.00005 0.07604 0.00000 0.07604 11.69392 Z64 5.52673 -0.00012 0.08302 0.00000 0.08302 5.60975 X65 0.79286 -0.00060 -0.07191 0.00000 -0.07191 0.72095 Y65 14.77740 0.00034 0.09914 0.00000 0.09914 14.87654 Z65 9.12934 -0.00033 0.04060 0.00000 0.04060 9.16994 X66 -4.43875 -0.00049 0.04023 0.00000 0.04023 -4.39852 Y66 16.90344 0.00031 -0.03931 0.00000 -0.03931 16.86413 Z66 -13.18255 0.00038 0.00199 0.00000 0.00199 -13.18057 X67 -6.61638 -0.00009 0.02651 0.00000 0.02651 -6.58987 Y67 18.55725 0.00008 -0.01939 0.00000 -0.01939 18.53786 Z67 -10.23089 0.00009 -0.01867 0.00000 -0.01867 -10.24956 X68 -2.39440 -0.00002 -0.06507 0.00000 -0.06507 -2.45947 Y68 16.83764 0.00002 0.09023 0.00000 0.09023 16.92788 Z68 7.79037 -0.00004 0.01110 0.00000 0.01110 7.80147 X69 4.15428 -0.00018 -0.07598 0.00000 -0.07598 4.07830 Y69 12.57115 0.00009 0.10564 0.00000 0.10564 12.67679 Z69 9.97499 -0.00007 0.07167 0.00000 0.07167 10.04666 X70 -1.89629 -0.00003 0.05263 0.00000 0.05263 -1.84366 Y70 15.02065 0.00000 -0.05715 0.00000 -0.05715 14.96351 Z70 -15.80245 -0.00004 0.02553 0.00000 0.02553 -15.77692 X71 0.40679 -0.00004 -0.08300 0.00000 -0.08300 0.32379 Y71 15.17569 0.00005 0.11217 0.00000 0.11217 15.28785 Z71 11.10338 0.00016 0.03622 0.00000 0.03622 11.13960 X72 -5.63576 0.00009 0.04756 0.00000 0.04756 -5.58820 Y72 17.63832 -0.00004 -0.04800 0.00000 -0.04800 17.59032 Z72 -14.67751 0.00006 -0.00783 0.00000 -0.00783 -14.68534 X73 -0.17561 0.00015 -0.00141 0.00000 -0.00141 -0.17702 Y73 -4.81667 0.00087 -0.01990 0.00000 -0.01990 -4.83656 Z73 1.49499 0.00054 0.01104 0.00000 0.01104 1.50603 X74 0.56638 0.00001 -0.00184 0.00000 -0.00184 0.56454 Y74 -4.76823 0.00015 -0.02097 0.00000 -0.02097 -4.78920 Z74 3.40959 0.00003 0.01059 0.00000 0.01059 3.42018 X75 -0.61559 -0.00001 0.00311 0.00000 0.00311 -0.61248 Y75 -2.54090 -0.00039 -0.01883 0.00000 -0.01883 -2.55974 Z75 0.23123 -0.00032 0.01124 0.00000 0.01124 0.24247 X76 -0.65719 -0.00013 -0.00482 0.00000 -0.00482 -0.66201 Y76 -7.15180 -0.00016 -0.02001 0.00000 -0.02001 -7.17181 Z76 0.36870 -0.00029 0.01149 0.00000 0.01149 0.38018 X77 -1.59727 0.00031 0.00376 0.00000 0.00376 -1.59352 Y77 -2.60659 0.00033 -0.01693 0.00000 -0.01693 -2.62352 Z77 -2.32940 0.00082 0.01182 0.00000 0.01182 -2.31758 X78 -0.13005 0.00005 0.00642 0.00000 0.00642 -0.12364 Y78 -0.17861 0.00090 -0.01936 0.00000 -0.01936 -0.19797 Z78 1.35577 0.00028 0.00973 0.00000 0.00973 1.36550 X79 -0.21276 0.00021 -0.00420 0.00000 -0.00420 -0.21696 Y79 -9.45390 0.00095 -0.02107 0.00000 -0.02107 -9.47497 Z79 1.62983 0.00067 0.00950 0.00000 0.00950 1.63932 X80 -1.63893 0.00030 -0.00946 0.00000 -0.00946 -1.64839 Y80 -7.21640 0.00085 -0.01890 0.00000 -0.01890 -7.23529 Z80 -2.19014 0.00072 0.01287 0.00000 0.01287 -2.17727 X81 -2.07634 -0.00010 -0.00450 0.00000 -0.00450 -2.08084 Y81 -4.94222 -0.00044 -0.01705 0.00000 -0.01705 -4.95928 Z81 -3.45451 -0.00033 0.01359 0.00000 0.01359 -3.44092 X82 -2.02937 -0.00004 0.01371 0.00000 0.01371 -2.01566 Y82 -0.30573 0.00041 -0.01530 0.00000 -0.01530 -0.32103 Z82 -3.59512 -0.00020 0.01085 0.00000 0.01085 -3.58427 X83 -2.11331 -0.00009 -0.01857 0.00000 -0.01857 -2.13187 Y83 -9.57729 -0.00130 -0.01952 0.00000 -0.01952 -9.59681 Z83 -3.31364 -0.00030 0.01376 0.00000 0.01376 -3.29988 X84 -0.68600 -0.00016 -0.00995 0.00000 -0.00995 -0.69595 Y84 -11.75989 -0.00024 -0.02180 0.00000 -0.02180 -11.78169 Z84 0.50014 -0.00001 0.00948 0.00000 0.00948 0.50962 X85 0.52693 0.00027 0.00099 0.00000 0.00099 0.52792 Y85 -9.40853 0.00035 -0.02172 0.00000 -0.02172 -9.43026 Z85 3.54402 0.00053 0.00816 0.00000 0.00816 3.55218 X86 -0.56885 0.00012 0.01540 0.00000 0.01540 -0.55345 Y86 2.06913 -0.00056 -0.01830 0.00000 -0.01830 2.05083 Z86 0.09094 -0.00010 0.00823 0.00000 0.00823 0.09918 X87 0.61058 -0.00017 0.00189 0.00000 0.00189 0.61246 Y87 -0.12678 -0.00005 -0.02087 0.00000 -0.02087 -0.14765 Z87 3.27234 -0.00039 0.00986 0.00000 0.00986 3.28219 X88 -2.80967 -0.00007 -0.00658 0.00000 -0.00658 -2.81625 Y88 -4.99140 -0.00015 -0.01583 0.00000 -0.01583 -5.00723 Z88 -5.37203 -0.00023 0.01459 0.00000 0.01459 -5.35743 X89 -1.66894 0.00013 -0.01954 0.00000 -0.01954 -1.68848 Y89 -11.82305 0.00108 -0.02139 0.00000 -0.02139 -11.84444 Z89 -2.05139 0.00012 0.01178 0.00000 0.01178 -2.03961 X90 -2.84827 -0.00025 -0.02491 0.00000 -0.02491 -2.87317 Y90 -9.62757 -0.00021 -0.01905 0.00000 -0.01905 -9.64663 Z90 -5.22938 -0.00066 0.01541 0.00000 0.01541 -5.21397 X91 -0.23578 0.00049 -0.00711 0.00000 -0.00711 -0.24290 Y91 -14.10195 0.00151 -0.02306 0.00000 -0.02306 -14.12501 Z91 1.76665 0.00075 0.00652 0.00000 0.00652 1.77317 X92 -1.54727 0.00017 0.02047 0.00000 0.02047 -1.52680 Y92 2.00286 -0.00008 -0.01574 0.00000 -0.01574 1.98712 Z92 -2.46749 0.00048 0.00841 0.00000 0.00841 -2.45908 X93 -0.08573 -0.00001 0.01891 0.00000 0.01891 -0.06683 Y93 4.47318 0.00058 -0.01925 0.00000 -0.01925 4.45393 Z93 1.22351 -0.00002 0.00570 0.00000 0.00570 1.22922 X94 -2.76284 0.00012 0.01609 0.00000 0.01609 -2.74675 Y94 -0.35344 -0.00009 -0.01339 0.00000 -0.01339 -0.36683 Z94 -5.51429 0.00025 0.01117 0.00000 0.01117 -5.50312 X95 -2.14386 -0.00006 -0.03052 0.00000 -0.03052 -2.17438 Y95 -14.22406 -0.00189 -0.02242 0.00000 -0.02242 -14.24648 Z95 -3.17873 -0.00013 0.01219 0.00000 0.01219 -3.16654 X96 -1.97800 0.00019 0.03305 0.00000 0.03305 -1.94495 Y96 4.34555 0.00108 -0.01457 0.00000 -0.01457 4.33098 Z96 -3.74057 0.00012 0.00608 0.00000 0.00608 -3.73450 X97 -0.53101 0.00000 0.02844 0.00000 0.02844 -0.50257 Y97 6.65577 -0.00016 -0.01829 0.00000 -0.01829 6.63747 Z97 -0.06206 0.00005 0.00346 0.00000 0.00346 -0.05859 X98 -0.71489 -0.00001 -0.01771 0.00000 -0.01771 -0.73260 Y98 -16.34117 -0.00155 -0.02422 0.00000 -0.02422 -16.36539 Z98 0.61302 0.00016 0.00683 0.00000 0.00683 0.61985 X99 0.49933 0.00047 0.00317 0.00000 0.00317 0.50250 Y99 -14.05205 0.00049 -0.02344 0.00000 -0.02344 -14.07549 Z99 3.67948 0.00097 0.00428 0.00000 0.00428 3.68376 X100 0.64251 -0.00020 0.01333 0.00000 0.01333 0.65584 Y100 4.52118 -0.00015 -0.02095 0.00000 -0.02095 4.50023 Z100 3.14367 -0.00052 0.00590 0.00000 0.00590 3.14957 X101 -1.48715 -0.00005 0.03567 0.00000 0.03567 -1.45147 Y101 6.58992 -0.00057 -0.01577 0.00000 -0.01577 6.57416 Z101 -2.58522 -0.00020 0.00354 0.00000 0.00354 -2.58168 X102 -1.68510 -0.00038 -0.03021 0.00000 -0.03021 -1.71531 Y102 -16.40294 0.00066 -0.02408 0.00000 -0.02408 -16.42702 Z102 -1.89660 -0.00129 0.00980 0.00000 0.00980 -1.88681 X103 -2.88135 -0.00037 -0.03956 0.00000 -0.03956 -2.92092 Y103 -14.26901 -0.00029 -0.02241 0.00000 -0.02241 -14.29142 Z103 -5.09102 -0.00094 0.01422 0.00000 0.01422 -5.07680 X104 -2.71052 0.00030 0.03937 0.00000 0.03937 -2.67114 Y104 4.29314 0.00000 -0.01243 0.00000 -0.01243 4.28071 Z104 -5.65947 0.00062 0.00580 0.00000 0.00580 -5.65367 X105 -0.16939 -0.00007 0.03051 0.00000 0.03051 -0.13888 Y105 8.46959 -0.00019 -0.01918 0.00000 -0.01918 8.45041 Z105 0.82745 -0.00041 0.00135 0.00000 0.00135 0.82880 X106 -0.36426 -0.00006 -0.01651 0.00000 -0.01651 -0.38078 Y106 -18.10429 -0.00008 -0.02510 0.00000 -0.02510 -18.12939 Z106 1.60051 -0.00018 0.00495 0.00000 0.00495 1.60546 X107 -1.81795 0.00007 0.04367 0.00000 0.04367 -1.77428 Y107 8.35785 0.00013 -0.01519 0.00000 -0.01519 8.34266 Z107 -3.57087 0.00009 0.00143 0.00000 0.00143 -3.56943 X108 -2.05426 -0.00040 -0.03985 0.00000 -0.03985 -2.09411 Y108 -18.21217 -0.00144 -0.02487 0.00000 -0.02487 -18.23704 Z108 -2.77860 -0.00090 0.00971 0.00000 0.00971 -2.76890 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.112170 0.001800 NO RMS Displacement 0.032309 0.001200 NO Predicted change in Energy=-6.914679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.827698 4.305476 -1.847698 2 1 0 3.018918 5.307946 -2.223129 3 6 0 1.508253 3.902489 -1.631865 4 6 0 3.908990 3.458357 -1.596019 5 6 0 1.254380 2.564113 -1.130748 6 6 0 0.412182 4.750848 -1.882480 7 6 0 5.242713 3.856921 -1.810158 8 6 0 3.653827 2.120506 -1.094227 9 6 0 2.334410 1.716326 -0.877657 10 6 0 -0.077953 2.161136 -0.914061 11 6 0 4.747054 1.270229 -0.839185 12 6 0 6.308213 3.011453 -1.555858 13 1 0 5.436329 4.858857 -2.186290 14 6 0 -0.891888 4.342501 -1.666170 15 1 0 0.600977 5.754056 -2.257404 16 1 0 2.142538 0.715750 -0.498669 17 6 0 6.052551 1.676706 -1.054163 18 1 0 4.555709 0.269654 -0.459935 19 6 0 7.664432 3.408264 -1.769202 20 6 0 -1.143135 3.006451 -1.167178 21 6 0 -2.010882 5.195091 -1.918287 22 1 0 -0.270199 1.160499 -0.534776 23 6 0 7.166460 0.820056 -0.794125 24 6 0 -2.497562 2.603861 -0.951538 25 6 0 -3.283312 4.768176 -1.698719 26 6 0 8.692872 2.557221 -1.507740 27 1 0 7.856053 4.409237 -2.146345 28 1 0 -1.821134 6.197625 -2.291877 29 6 0 -3.531321 3.451769 -1.208117 30 6 0 8.440566 1.244150 -1.011987 31 1 0 6.973409 -0.178943 -0.414269 32 1 0 -2.675121 1.598800 -0.576970 33 1 0 -4.122706 5.427671 -1.895531 34 1 0 9.717686 2.874446 -1.675515 35 1 0 -4.557009 3.134320 -1.042955 36 1 0 9.275446 0.581130 -0.806711 37 6 0 -5.593538 0.114069 -0.298911 38 1 0 -4.889476 0.724997 -0.858118 39 6 0 -5.804235 0.379434 1.056892 40 6 0 -6.269545 -0.910398 -0.965884 41 6 0 -6.751528 -0.437322 1.793515 42 6 0 -5.131921 1.415647 1.736101 43 6 0 -6.065834 -1.175983 -2.333997 44 6 0 -7.217827 -1.725039 -0.229226 45 6 0 -7.425813 -1.462020 1.126285 46 6 0 -6.960568 -0.166354 3.159572 47 6 0 -7.898817 -2.752191 -0.910136 48 6 0 -6.744821 -2.186698 -2.990650 49 1 0 -5.357677 -0.563093 -2.886622 50 6 0 -5.348847 1.668852 3.079711 51 1 0 -4.428829 2.038100 1.188137 52 1 0 -8.135630 -2.072712 1.678889 53 6 0 -7.690675 -3.000899 -2.255266 54 1 0 -8.609433 -3.364168 -0.359840 55 6 0 -6.547806 -2.458533 -4.379421 56 6 0 -6.291887 0.852254 3.815013 57 6 0 -4.671838 2.719585 3.771903 58 1 0 -7.669504 -0.778684 3.711684 59 6 0 -8.380999 -4.038554 -2.953726 60 6 0 -6.498522 1.133185 5.200409 61 6 0 -4.902400 2.948931 5.092278 62 6 0 -7.229595 -3.457290 -5.001219 63 1 0 -5.839324 -1.845621 -4.929670 64 1 0 -3.967825 3.332982 3.216555 65 6 0 -5.829025 2.143381 5.817380 66 6 0 -8.160051 -4.259477 -4.277277 67 1 0 -9.089810 -4.649334 -2.401541 68 1 0 -7.205057 0.519333 5.751998 69 1 0 -4.381150 3.751232 5.604866 70 1 0 -7.069873 -3.650831 -6.057207 71 1 0 -5.996618 2.344456 6.870668 72 1 0 -8.692823 -5.051601 -4.793789 73 6 0 4.079885 -1.426872 2.001480 74 1 0 4.189953 -0.711172 2.811602 75 6 0 2.807305 -1.669855 1.478667 76 6 0 5.215115 -2.074662 1.512064 77 6 0 2.661174 -2.621840 0.393178 78 6 0 1.658427 -1.018363 1.966221 79 6 0 6.502020 -1.830111 2.030652 80 6 0 5.068511 -3.028761 0.428859 81 6 0 3.796586 -3.270363 -0.094570 82 6 0 1.376129 -2.856630 -0.133424 83 6 0 6.217696 -3.677534 -0.059485 84 6 0 7.622690 -2.473162 1.538479 85 1 0 6.613682 -1.113255 2.839486 86 6 0 0.400807 -1.261557 1.440722 87 1 0 1.766622 -0.304608 2.778648 88 1 0 3.687217 -3.983536 -0.907010 89 6 0 7.475542 -3.428701 0.460498 90 1 0 6.108931 -4.393311 -0.869649 91 6 0 8.931351 -2.227424 2.057375 92 6 0 0.255314 -2.209451 0.354685 93 6 0 -0.769529 -0.606234 1.932555 94 1 0 1.265888 -3.567927 -0.947810 95 6 0 8.645505 -4.083013 -0.029922 96 6 0 -1.051342 -2.440236 -0.176585 97 6 0 -1.994431 -0.861985 1.396896 98 6 0 10.015624 -2.874182 1.556140 99 1 0 9.040454 -1.510307 2.865039 100 1 0 -0.660153 0.101265 2.749257 101 6 0 -2.136795 -1.791477 0.323728 102 6 0 9.870360 -3.817063 0.497422 103 1 0 8.533935 -4.800220 -0.837163 104 1 0 -1.158879 -3.149594 -0.992083 105 1 0 -2.876233 -0.362914 1.785852 106 1 0 11.002976 -2.677652 1.961796 107 1 0 -3.124294 -1.973817 -0.088358 108 1 0 10.749657 -4.322294 0.113935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0489965 0.0164668 0.0154051 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8316.3107568617 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21112883 A.U. after 11 cycles Convg = 0.6690D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000113437 0.000141044 -0.000061153 2 1 -0.000106943 0.000005716 -0.000007939 3 6 -0.000576069 -0.000421446 0.000077340 4 6 -0.000611012 0.000068354 0.000086302 5 6 0.000635863 -0.000102536 -0.000084712 6 6 0.000043098 0.000660959 -0.000047352 7 6 0.000093900 -0.000399757 -0.000042234 8 6 0.000621394 0.000332708 -0.000085783 9 6 -0.000193803 -0.000160775 0.000085664 10 6 -0.000103691 0.000384143 0.000070876 11 6 -0.000078207 -0.000708081 0.000085597 12 6 -0.000163676 0.000414610 0.000060395 13 1 -0.000139793 0.000067997 -0.000010654 14 6 -0.000104427 -0.000678746 0.000036987 15 1 -0.000105753 -0.000057162 -0.000010551 16 1 0.000072514 -0.000034210 0.000028758 17 6 0.000112993 0.000555259 -0.000075140 18 1 0.000047915 0.000052619 0.000021241 19 6 -0.000095948 -0.000533996 -0.000007240 20 6 0.000164167 -0.000308569 -0.000031727 21 6 -0.000118913 0.000711315 -0.000018698 22 1 0.000089746 -0.000125908 0.000029040 23 6 0.000169048 -0.000758281 0.000045935 24 6 0.000007669 0.000524859 -0.000013627 25 6 0.000574725 -0.000498746 0.000005715 26 6 0.000506309 0.000461570 0.000025118 27 1 -0.000132628 0.000072364 -0.000017911 28 1 -0.000080898 -0.000068603 -0.000016529 29 6 -0.000486374 -0.000353902 0.000028976 30 6 -0.000734172 0.000425338 0.000001093 31 1 0.000037166 0.000068450 0.000009894 32 1 0.000088294 -0.000062627 0.000043295 33 1 -0.000063043 -0.000111708 -0.000012425 34 1 -0.000150753 0.000125518 0.000005272 35 1 0.000123355 -0.000159217 -0.000042925 36 1 0.000053857 0.000150162 0.000030662 37 6 0.000177602 -0.000124727 0.000001956 38 1 -0.000009148 -0.000015849 0.000101769 39 6 -0.000619381 0.000394515 -0.000206664 40 6 -0.000501374 0.000282452 0.000287897 41 6 0.000558130 -0.000353377 -0.000325995 42 6 0.000224055 -0.000078474 0.000492639 43 6 0.000043839 -0.000046156 -0.000439796 44 6 0.000658812 -0.000380095 0.000176550 45 6 -0.000251755 0.000132676 -0.000001026 46 6 -0.000080743 0.000048661 0.000554293 47 6 -0.000277569 0.000136596 -0.000549970 48 6 -0.000166434 0.000051712 0.000491551 49 1 -0.000103472 0.000037275 0.000107233 50 6 -0.000228729 0.000083074 -0.000534062 51 1 -0.000031291 -0.000053990 -0.000127026 52 1 0.000063989 -0.000040910 -0.000039020 53 6 0.000292402 -0.000126972 0.000484333 54 1 0.000080453 -0.000050899 0.000038369 55 6 -0.000110081 0.000024797 -0.000532388 56 6 0.000064013 -0.000046282 -0.000524634 57 6 0.000099816 -0.000051911 0.000563129 58 1 0.000051879 -0.000035883 -0.000087954 59 6 -0.000127486 0.000048132 -0.000645716 60 6 0.000117659 -0.000043476 0.000626709 61 6 0.000312908 -0.000219498 -0.000434280 62 6 0.000433955 -0.000267703 0.000236548 63 1 -0.000092116 0.000038614 0.000122887 64 1 -0.000099762 0.000024280 -0.000052384 65 6 -0.000530061 0.000304790 -0.000221089 66 6 -0.000363804 0.000236533 0.000490081 67 1 0.000077347 -0.000042750 0.000048177 68 1 0.000030466 -0.000024755 -0.000101844 69 1 -0.000102657 0.000043019 0.000003767 70 1 -0.000091893 0.000046080 0.000048529 71 1 0.000051371 -0.000019169 0.000006346 72 1 0.000071596 -0.000025807 -0.000002529 73 6 0.000126501 0.000618207 0.000416643 74 1 0.000131239 0.000134971 0.000224310 75 6 -0.000088430 -0.000440995 -0.000365818 76 6 -0.000177405 -0.000081330 -0.000414087 77 6 0.000246773 0.000188493 0.000594135 78 6 0.000040928 0.000949805 0.000196667 79 6 0.000144569 0.000343083 0.000506822 80 6 0.000224496 0.000682015 0.000555713 81 6 -0.000085163 -0.000446295 -0.000362223 82 6 -0.000086044 0.000150111 -0.000314381 83 6 -0.000040976 -0.001089325 -0.000272878 84 6 -0.000123955 0.000039233 -0.000106199 85 1 0.000195964 0.000255983 0.000309751 86 6 0.000101850 -0.000694921 0.000049273 87 1 0.000077028 0.000022258 0.000133077 88 1 -0.000099877 -0.000117399 -0.000322720 89 6 0.000055986 0.000877891 0.000042071 90 1 -0.000146329 -0.000086393 -0.000421570 91 6 0.000264845 0.000449478 0.000412750 92 6 0.000139016 -0.000142303 0.000177233 93 6 -0.000023755 0.000927982 -0.000069478 94 1 -0.000044257 -0.000152190 -0.000184742 95 6 0.000000466 -0.001322860 -0.000058088 96 6 0.000005862 0.000280951 -0.000148797 97 6 0.000275349 -0.000414474 0.000767529 98 6 0.000096856 -0.000573161 0.000333857 99 1 0.000223371 0.000310892 0.000410898 100 1 0.000061291 -0.000014548 0.000100699 101 6 -0.000079869 -0.000055953 -0.000469761 102 6 -0.000293895 0.000547994 -0.000981303 103 1 -0.000178385 -0.000094350 -0.000466259 104 1 0.000001542 -0.000146929 -0.000088621 105 1 0.000069202 0.000182977 0.000002507 106 1 -0.000035179 -0.000028770 -0.000139318 107 1 0.000058548 0.000030981 0.000088337 108 1 -0.000170053 -0.000654343 -0.000383973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322860 RMS 0.000310168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 17 20 19 Eigenvalues --- -0.00023 -0.00005 -0.00001 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00002 0.00011 0.00027 Eigenvalues --- 0.00042 0.00049 0.00060 0.00084 0.00100 Eigenvalues --- 0.00124 0.00149 0.00194 0.00299 0.00299 Eigenvalues --- 0.00301 0.00324 0.00326 0.00335 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00916 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01438 0.01503 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01611 0.02468 0.02508 Eigenvalues --- 0.02524 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02824 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04074 0.04592 0.04598 0.04611 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05872 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06078 0.06691 0.06808 0.06810 Eigenvalues --- 0.06814 0.06817 0.06819 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07635 0.07661 0.07670 0.07675 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09792 0.09875 0.10087 0.10173 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11235 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11387 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12180 0.12220 Eigenvalues --- 0.12315 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14692 0.14759 0.14944 Eigenvalues --- 0.14945 0.14950 0.15018 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22195 Eigenvalues --- 0.22288 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33961 0.34023 0.34332 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37376 0.37694 Eigenvalues --- 0.37695 0.37697 0.37750 0.39058 0.40054 Eigenvalues --- 0.40691 0.40829 0.43045 0.43047 0.43048 Eigenvalues --- 0.45323 0.45372 0.45547 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54782 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58577 0.63048 0.63052 Eigenvalues --- 0.63068 0.67309 0.67328 0.67390 0.71256 Eigenvalues --- 0.71302 0.71403 0.71854 0.71880 0.71897 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06030 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21619 Eigenvalues --- 1.21628 1.21638 1.21650 1.27471 1.27599 Eigenvalues --- 1.28021 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39018 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49847 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56434 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72681 1.72687 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-2.63890909D-04 EMin=-2.27165507D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 7.29D-01 in eigenvector direction. Step.Grad= -4.85D-05. Quartic linear search produced a step of -0.99087. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size scaled by 0.400 TrRot= -0.000299 0.000209 0.000170 -1.042343 -0.000037 1.042304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.03992 0.00011 0.00002 0.01446 0.01417 12.05409 Y1 -0.83413 0.00014 -0.00001 -0.02028 -0.02061 -0.85474 Z1 -1.74670 -0.00006 -0.00004 0.00879 0.00917 -1.73753 X2 14.09405 -0.00011 0.00002 0.01431 0.01402 14.10808 Y2 -0.88830 0.00001 -0.00001 -0.02452 -0.02493 -0.91323 Z2 -1.73078 -0.00001 -0.00003 0.01093 0.01136 -1.71943 X3 10.82032 -0.00058 0.00002 0.01929 0.01910 10.83942 Y3 1.50493 -0.00042 -0.00001 -0.01777 -0.01805 1.48688 Z3 -1.81490 0.00008 -0.00005 0.00467 0.00495 -1.80996 X4 10.69850 -0.00061 0.00001 0.00958 0.00921 10.70770 Y4 -3.10623 0.00007 -0.00001 -0.01749 -0.01776 -3.12399 Z4 -1.69947 0.00009 -0.00004 0.01025 0.01067 -1.68880 X5 8.07837 0.00064 0.00002 0.01965 0.01947 8.09784 Y5 1.57459 -0.00010 -0.00001 -0.01211 -0.01228 1.56231 Z5 -1.83615 -0.00008 -0.00006 0.00247 0.00268 -1.83347 X6 12.15903 0.00004 0.00002 0.02412 0.02402 12.18305 Y6 3.80499 0.00066 -0.00001 -0.02040 -0.02074 3.78425 Z6 -1.86155 -0.00005 -0.00004 0.00235 0.00258 -1.85896 X7 11.91328 0.00009 0.00001 0.00453 0.00405 11.91733 Y7 -5.47322 -0.00040 -0.00001 -0.02017 -0.02049 -5.49371 Z7 -1.62912 -0.00004 -0.00003 0.01478 0.01531 -1.61381 X8 7.95665 0.00062 0.00001 0.00995 0.00958 7.96623 Y8 -3.03398 0.00033 -0.00001 -0.01178 -0.01195 -3.04592 Z8 -1.71937 -0.00009 -0.00006 0.00693 0.00728 -1.71208 X9 6.73448 -0.00019 0.00002 0.01482 0.01454 6.74902 Y9 -0.69532 -0.00016 -0.00001 -0.00930 -0.00942 -0.70474 Z9 -1.78704 0.00009 -0.00006 0.00368 0.00394 -1.78310 X10 6.85457 -0.00010 0.00002 0.02450 0.02441 6.87898 Y10 3.93769 0.00038 -0.00001 -0.00953 -0.00966 3.92804 Z10 -1.90467 0.00007 -0.00007 -0.00094 -0.00083 -1.90550 X11 6.61084 -0.00008 0.00001 0.00487 0.00441 6.61525 Y11 -5.32919 -0.00071 -0.00001 -0.00899 -0.00910 -5.33829 Z11 -1.66655 0.00009 -0.00006 0.00721 0.00762 -1.65893 X12 10.56854 -0.00016 0.00001 -0.00038 -0.00094 10.56759 Y12 -7.71529 0.00041 -0.00001 -0.01719 -0.01745 -7.73275 Z12 -1.57843 0.00006 -0.00003 0.01558 0.01615 -1.56227 X13 13.96762 -0.00014 0.00001 0.00438 0.00390 13.97152 Y13 -5.53204 0.00007 -0.00001 -0.02438 -0.02478 -5.55683 Z13 -1.61445 -0.00001 -0.00002 0.01784 0.01842 -1.59603 X14 10.93409 -0.00010 0.00002 0.02886 0.02886 10.96294 Y14 6.11374 -0.00068 -0.00001 -0.01804 -0.01833 6.09541 Z14 -1.93021 0.00004 -0.00005 -0.00178 -0.00165 -1.93186 X15 14.21342 -0.00011 0.00002 0.02397 0.02387 14.23730 Y15 3.75559 -0.00006 -0.00001 -0.02475 -0.02516 3.73043 Z15 -1.84460 -0.00001 -0.00004 0.00378 0.00406 -1.84054 X16 4.68110 0.00007 0.00002 0.01494 0.01466 4.69577 Y16 -0.63922 -0.00003 0.00000 -0.00512 -0.00515 -0.64438 Z16 -1.79552 0.00003 -0.00007 0.00181 0.00201 -1.79351 X17 7.83203 0.00011 0.00001 -0.00013 -0.00069 7.83135 Y17 -7.64114 0.00056 -0.00001 -0.01141 -0.01157 -7.65270 Z17 -1.59654 -0.00008 -0.00005 0.01106 0.01157 -1.58497 X18 4.55744 0.00005 0.00001 0.00501 0.00455 4.56199 Y18 -5.27407 0.00005 0.00000 -0.00447 -0.00450 -5.27857 Z18 -1.67450 0.00002 -0.00007 0.00420 0.00455 -1.66995 X19 11.78608 -0.00010 0.00001 -0.00577 -0.00643 11.77964 Y19 -10.12472 -0.00053 -0.00001 -0.01996 -0.02027 -10.14499 Z19 -1.50462 -0.00001 -0.00002 0.02077 0.02146 -1.48316 X20 8.19835 0.00016 0.00002 0.02903 0.02903 8.22738 Y20 6.17917 -0.00031 -0.00001 -0.01232 -0.01250 6.16667 Z20 -1.95333 -0.00003 -0.00006 -0.00330 -0.00324 -1.95656 X21 12.27472 -0.00012 0.00002 0.03388 0.03397 12.30869 Y21 8.45778 0.00071 -0.00001 -0.02077 -0.02111 8.43667 Z21 -1.98001 -0.00002 -0.00005 -0.00483 -0.00474 -1.98475 X22 4.80079 0.00009 0.00002 0.02460 0.02451 4.82530 Y22 3.99448 -0.00013 -0.00001 -0.00568 -0.00573 3.98875 Z22 -1.91272 0.00003 -0.00007 -0.00202 -0.00196 -1.91468 X23 6.47761 0.00017 0.00001 -0.00543 -0.00608 6.47153 Y23 -9.97672 -0.00076 -0.00001 -0.00853 -0.00863 -9.98535 Z23 -1.53610 0.00005 -0.00005 0.01111 0.01166 -1.52444 X24 6.96970 0.00001 0.00002 0.03398 0.03407 7.00377 Y24 8.58352 0.00052 -0.00001 -0.00969 -0.00982 8.57370 Z24 -2.02659 -0.00001 -0.00006 -0.00757 -0.00761 -2.03419 X25 11.02411 0.00057 0.00002 0.03862 0.03880 11.06291 Y25 10.70186 -0.00050 -0.00001 -0.01838 -0.01868 10.68318 Z25 -2.05051 0.00001 -0.00005 -0.00913 -0.00914 -2.05965 X26 10.41638 0.00051 0.00001 -0.01061 -0.01136 10.40502 Y26 -12.29925 0.00046 -0.00001 -0.01683 -0.01708 -12.31633 Z26 -1.45015 0.00003 -0.00003 0.02119 0.02192 -1.42823 X27 13.83885 -0.00013 0.00001 -0.00590 -0.00657 13.83228 Y27 -10.18016 0.00007 -0.00001 -0.02431 -0.02470 -10.20486 Z27 -1.49264 -0.00002 -0.00001 0.02450 0.02524 -1.46740 X28 14.32732 -0.00008 0.00002 0.03373 0.03382 14.36114 Y28 8.40645 -0.00007 -0.00001 -0.02523 -0.02566 8.38079 Z28 -1.96101 -0.00002 -0.00004 -0.00372 -0.00359 -1.96459 X29 8.32917 -0.00049 0.00002 0.03860 0.03879 8.36796 Y29 10.76714 -0.00035 -0.00001 -0.01276 -0.01296 10.75419 Z29 -2.07521 0.00003 -0.00006 -0.01052 -0.01059 -2.08580 X30 7.72262 -0.00073 0.00001 -0.01058 -0.01132 7.71130 Y30 -12.22474 0.00043 -0.00001 -0.01107 -0.01122 -12.23596 Z30 -1.46419 0.00000 -0.00004 0.01607 0.01673 -1.44746 X31 4.42608 0.00004 0.00001 -0.00524 -0.00589 4.42019 Y31 -9.91790 0.00007 -0.00001 -0.00381 -0.00382 -9.92172 Z31 -1.54219 0.00001 -0.00007 0.00699 0.00749 -1.53470 X32 4.91547 0.00009 0.00002 0.03403 0.03412 4.94960 Y32 8.61139 -0.00006 0.00000 -0.00524 -0.00530 8.60609 Z32 -2.04377 0.00004 -0.00007 -0.00856 -0.00864 -2.05242 X33 12.06970 -0.00006 0.00002 0.04231 0.04256 12.11225 Y33 12.46621 -0.00011 -0.00001 -0.02055 -0.02089 12.44532 Z33 -2.08848 -0.00001 -0.00005 -0.01162 -0.01167 -2.10015 X34 11.37111 -0.00015 0.00000 -0.01489 -0.01571 11.35540 Y34 -14.11468 0.00013 -0.00001 -0.01894 -0.01923 -14.13391 Z34 -1.39467 0.00001 -0.00002 0.02533 0.02615 -1.36852 X35 7.37554 0.00012 0.00002 0.04260 0.04285 7.41839 Y35 12.58404 -0.00016 -0.00001 -0.01083 -0.01099 12.57305 Z35 -2.13559 -0.00004 -0.00006 -0.01428 -0.01444 -2.15002 X36 6.66398 0.00005 0.00000 -0.01448 -0.01530 6.64868 Y36 -13.98150 0.00015 -0.00001 -0.00877 -0.00887 -13.99037 Z36 -1.41418 0.00003 -0.00005 0.01630 0.01699 -1.39719 X37 1.31449 0.00018 -0.00001 0.00195 0.00223 1.31671 Y37 13.59185 -0.00012 0.00003 0.01783 0.01792 13.60977 Z37 -2.93342 0.00000 0.00006 -0.00920 -0.00938 -2.94280 X38 2.95200 -0.00001 -0.00001 0.00867 0.00892 2.96092 Y38 12.45294 -0.00002 0.00002 0.02910 0.02911 12.48205 Z38 -3.42450 0.00010 0.00008 -0.01206 -0.01215 -3.43666 X39 0.81609 -0.00062 -0.00003 -0.00075 -0.00052 0.81558 Y39 14.11398 0.00039 0.00004 0.00775 0.00796 14.12194 Z39 -0.39308 -0.00021 0.00005 -0.00791 -0.00811 -0.40120 X40 -0.22116 -0.00050 0.00000 -0.00449 -0.00413 -0.22529 Y40 14.50679 0.00028 0.00001 0.01320 0.01328 14.52007 Z40 -4.87588 0.00029 0.00004 -0.00634 -0.00659 -4.88248 X41 -1.36751 0.00056 -0.00003 -0.00939 -0.00911 -1.37662 Y41 15.64745 -0.00035 0.00005 -0.00747 -0.00715 15.64030 Z41 0.24316 -0.00033 0.00003 -0.00355 -0.00387 0.23929 X42 2.36306 0.00022 -0.00004 0.00491 0.00506 2.36812 Y42 13.21003 -0.00008 0.00006 0.01133 0.01155 13.22158 Z42 1.57814 0.00049 0.00007 -0.01057 -0.01070 1.56744 X43 0.28307 0.00004 0.00001 -0.00294 -0.00254 0.28053 Y43 13.99719 -0.00005 -0.00001 0.02260 0.02256 14.01974 Z43 -7.43913 -0.00044 0.00005 -0.00785 -0.00806 -7.44719 X44 -2.40137 0.00066 0.00000 -0.01303 -0.01262 -2.41400 Y44 16.04277 -0.00038 0.00002 -0.00183 -0.00165 16.04112 Z44 -4.23834 0.00018 0.00002 -0.00189 -0.00225 -4.24059 X45 -2.90290 -0.00025 -0.00002 -0.01537 -0.01501 -2.91791 Y45 16.55910 0.00013 0.00004 -0.01155 -0.01124 16.54786 Z45 -1.69966 0.00000 0.00001 -0.00061 -0.00101 -1.70066 X46 -1.86248 -0.00008 -0.00005 -0.01264 -0.01240 -1.87488 Y46 16.16860 0.00005 0.00007 -0.01832 -0.01788 16.15072 Z46 2.80552 0.00055 0.00002 -0.00212 -0.00247 2.80305 X47 -3.93384 -0.00028 0.00001 -0.01992 -0.01943 -3.95327 Y47 16.96567 0.00014 0.00000 -0.00666 -0.00649 16.95918 Z47 -6.20790 -0.00055 0.00000 0.00114 0.00071 -6.20720 X48 -1.23627 -0.00017 0.00003 -0.00993 -0.00944 -1.24572 Y48 14.92235 0.00005 -0.00002 0.01730 0.01724 14.93959 Z48 -9.35481 0.00049 0.00003 -0.00468 -0.00497 -9.35978 X49 1.92079 -0.00010 0.00002 0.00356 0.00393 1.92472 Y49 12.85149 0.00004 -0.00001 0.03391 0.03378 12.88527 Z49 -7.91671 0.00011 0.00007 -0.01130 -0.01143 -7.92814 X50 1.84980 -0.00023 -0.00005 0.00134 0.00145 1.85124 Y50 13.73952 0.00008 0.00008 0.00018 0.00053 13.74005 Z50 4.08811 -0.00053 0.00006 -0.00914 -0.00931 4.07881 X51 4.01295 -0.00003 -0.00003 0.01143 0.01155 4.02450 Y51 12.07693 -0.00005 0.00006 0.02270 0.02284 12.09977 Z51 1.11430 -0.00013 0.00009 -0.01433 -0.01438 1.09992 X52 -4.53724 0.00006 -0.00002 -0.02205 -0.02165 -4.55889 Y52 17.70858 -0.00004 0.00004 -0.02303 -0.02264 17.68594 Z52 -1.22092 -0.00004 0.00000 0.00274 0.00226 -1.21866 X53 -3.41418 0.00029 0.00002 -0.01848 -0.01796 -3.43214 Y53 16.45390 -0.00013 -0.00001 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15.28785 -0.00002 0.00013 -0.03230 -0.03161 15.25624 Z71 11.13960 0.00001 0.00004 -0.00476 -0.00502 11.13458 X72 -5.58820 0.00007 0.00006 -0.02987 -0.02916 -5.61736 Y72 17.59032 -0.00003 -0.00006 0.00159 0.00150 17.59181 Z72 -14.68534 0.00000 -0.00001 0.00385 0.00335 -14.68199 X73 -0.17702 0.00013 0.00000 -0.01487 -0.01539 -0.19241 Y73 -4.83656 0.00062 -0.00002 0.01399 0.01423 -4.82233 Z73 1.50603 0.00042 0.00001 0.00357 0.00390 1.50993 X74 0.56454 0.00013 0.00000 -0.01478 -0.01533 0.54921 Y74 -4.78920 0.00013 -0.00003 0.01393 0.01420 -4.77500 Z74 3.42018 0.00022 0.00001 0.00339 0.00374 3.42392 X75 -0.61248 -0.00009 0.00000 -0.02041 -0.02081 -0.63328 Y75 -2.55974 -0.00044 -0.00002 0.01398 0.01420 -2.54554 Z75 0.24247 -0.00037 0.00001 0.00568 0.00593 0.24840 X76 -0.66201 -0.00018 -0.00001 -0.00723 -0.00782 -0.66983 Y76 -7.17181 -0.00008 -0.00002 0.01395 0.01417 -7.15763 Z76 0.38018 -0.00041 0.00001 0.00063 0.00103 0.38121 X77 -1.59352 0.00025 0.00000 -0.02075 -0.02110 -1.61462 Y77 -2.62352 0.00019 -0.00002 0.01448 0.01465 -2.60887 Z77 -2.31758 0.00059 0.00001 0.00625 0.00649 -2.31109 X78 -0.12364 0.00004 0.00001 -0.02406 -0.02439 -0.14803 Y78 -0.19797 0.00095 -0.00002 0.01386 0.01409 -0.18387 Z78 1.36550 0.00020 0.00001 0.00654 0.00673 1.37222 X79 -0.21696 0.00014 -0.00001 0.00552 0.00481 -0.21215 Y79 -9.47497 0.00034 -0.00003 0.01387 0.01412 -9.46085 Z79 1.63932 0.00051 0.00001 -0.00376 -0.00329 1.63604 X80 -1.64839 0.00022 -0.00001 -0.01009 -0.01064 -1.65903 Y80 -7.23529 0.00068 -0.00002 0.01385 0.01403 -7.22127 Z80 -2.17727 0.00056 0.00002 0.00128 0.00167 -2.17560 X81 -2.08084 -0.00009 -0.00001 -0.01787 -0.01830 -2.09915 Y81 -4.95928 -0.00045 -0.00002 0.01441 0.01457 -4.94471 Z81 -3.44092 -0.00036 0.00002 0.00457 0.00487 -3.43605 X82 -2.01566 -0.00009 0.00002 -0.02245 -0.02268 -2.03834 Y82 -0.32103 0.00015 -0.00002 0.01517 0.01533 -0.30570 Z82 -3.58427 -0.00031 0.00001 0.00758 0.00774 -3.57653 X83 -2.13187 -0.00004 -0.00002 -0.00390 -0.00454 -2.13641 Y83 -9.59681 -0.00109 -0.00002 0.01331 0.01348 -9.58333 Z83 -3.29988 -0.00027 0.00002 -0.00234 -0.00189 -3.30177 X84 -0.69595 -0.00012 -0.00001 0.01483 0.01405 -0.68189 Y84 -11.78169 0.00004 -0.00003 0.01358 0.01380 -11.76789 Z84 0.50962 -0.00011 0.00001 -0.00815 -0.00760 0.50202 X85 0.52792 0.00020 0.00000 0.00912 0.00839 0.53631 Y85 -9.43026 0.00026 -0.00003 0.01445 0.01472 -9.41553 Z85 3.55218 0.00031 0.00001 -0.00432 -0.00383 3.54835 X86 -0.55345 0.00010 0.00002 -0.02386 -0.02406 -0.57752 Y86 2.05083 -0.00069 -0.00002 0.01385 0.01406 2.06489 Z86 0.09918 0.00005 0.00001 0.00691 0.00701 0.10619 X87 0.61246 0.00008 0.00000 -0.02587 -0.02624 0.58623 Y87 -0.14765 0.00002 -0.00003 0.01316 0.01343 -0.13422 Z87 3.28219 0.00013 0.00001 0.00640 0.00659 3.28879 X88 -2.81625 -0.00010 -0.00001 -0.01985 -0.02025 -2.83650 Y88 -5.00723 -0.00012 -0.00002 0.01464 0.01477 -4.99246 Z88 -5.35743 -0.00032 0.00002 0.00513 0.00542 -5.35201 X89 -1.68848 0.00006 -0.00002 0.00864 0.00789 -1.68059 Y89 -11.84444 0.00088 -0.00003 0.01288 0.01307 -11.83137 Z89 -2.03961 0.00004 0.00001 -0.00729 -0.00676 -2.04638 X90 -2.87317 -0.00015 -0.00003 -0.00820 -0.00881 -2.88198 Y90 -9.64663 -0.00009 -0.00002 0.01328 0.01341 -9.63321 Z90 -5.21397 -0.00042 0.00002 -0.00168 -0.00124 -5.21521 X91 -0.24290 0.00026 -0.00001 0.03193 0.03104 -0.21185 Y91 -14.12501 0.00045 -0.00003 0.01326 0.01350 -14.11151 Z91 1.77317 0.00041 0.00001 -0.01424 -0.01362 1.75955 X92 -1.52680 0.00014 0.00002 -0.02258 -0.02273 -1.54954 Y92 1.98712 -0.00014 -0.00002 0.01482 0.01499 2.00212 Z92 -2.45908 0.00018 0.00001 0.00749 0.00758 -2.45151 X93 -0.06683 -0.00002 0.00002 -0.02467 -0.02480 -0.09162 Y93 4.45393 0.00093 -0.00002 0.01359 0.01382 4.46775 Z93 1.22922 -0.00007 0.00001 0.00614 0.00618 1.23539 X94 -2.74675 -0.00004 0.00002 -0.02238 -0.02257 -2.76932 Y94 -0.36683 -0.00015 -0.00002 0.01560 0.01573 -0.35111 Z94 -5.50312 -0.00018 0.00001 0.00813 0.00828 -5.49484 X95 -2.17438 0.00000 -0.00004 0.01556 0.01473 -2.15966 Y95 -14.24648 -0.00132 -0.00003 0.01201 0.01218 -14.23430 Z95 -3.16654 -0.00006 0.00001 -0.01204 -0.01144 -3.17799 X96 -1.94495 0.00001 0.00004 -0.02067 -0.02069 -1.96564 Y96 4.33098 0.00028 -0.00002 0.01534 0.01550 4.34647 Z96 -3.73450 -0.00015 0.00001 0.00748 0.00748 -3.72701 X97 -0.50257 0.00028 0.00003 -0.02336 -0.02336 -0.52593 Y97 6.63747 -0.00041 -0.00002 0.01362 0.01382 6.65130 Z97 -0.05859 0.00077 0.00000 0.00599 0.00594 -0.05265 X98 -0.73260 0.00010 -0.00002 0.03786 0.03689 -0.69571 Y98 -16.36539 -0.00057 -0.00003 0.01252 0.01275 -16.35264 Z98 0.61985 0.00033 0.00001 -0.01863 -0.01795 0.60191 X99 0.50250 0.00022 0.00000 0.03943 0.03852 0.54102 Y99 -14.07549 0.00031 -0.00003 0.01410 0.01438 -14.06111 Z99 3.68376 0.00041 0.00001 -0.01537 -0.01474 3.66903 X100 0.65584 0.00006 0.00002 -0.02613 -0.02629 0.62955 Y100 4.50023 -0.00001 -0.00003 0.01268 0.01294 4.51317 Z100 3.14957 0.00010 0.00001 0.00570 0.00575 3.15532 X101 -1.45147 -0.00008 0.00004 -0.02163 -0.02158 -1.47305 Y101 6.57416 -0.00006 -0.00002 0.01458 0.01475 6.58891 Z101 -2.58168 -0.00047 0.00000 0.00656 0.00650 -2.57518 X102 -1.71531 -0.00029 -0.00004 0.02910 0.02816 -1.68715 Y102 -16.42702 0.00055 -0.00003 0.01169 0.01187 -16.41515 Z102 -1.88681 -0.00098 0.00001 -0.01757 -0.01690 -1.90371 X103 -2.92092 -0.00018 -0.00005 0.00962 0.00881 -2.91210 Y103 -14.29142 -0.00009 -0.00003 0.01176 0.01190 -14.27952 Z103 -5.07680 -0.00047 0.00002 -0.01129 -0.01070 -5.08750 X104 -2.67114 0.00000 0.00005 -0.01869 -0.01867 -2.68981 Y104 4.28071 -0.00015 -0.00001 0.01586 0.01598 4.29668 Z104 -5.65367 -0.00009 0.00001 0.00792 0.00791 -5.64576 X105 -0.13888 0.00007 0.00004 -0.02372 -0.02366 -0.16254 Y105 8.45041 0.00018 -0.00002 0.01335 0.01357 8.46398 Z105 0.82880 0.00000 0.00000 0.00461 0.00451 0.83331 X106 -0.38078 -0.00004 -0.00002 0.04965 0.04860 -0.33218 Y106 -18.12939 -0.00003 -0.00003 0.01223 0.01247 -18.11692 Z106 1.60546 -0.00014 0.00001 -0.02340 -0.02265 1.58281 X107 -1.77428 0.00006 0.00005 -0.02062 -0.02047 -1.79475 Y107 8.34266 0.00003 -0.00002 0.01489 0.01504 8.35770 Z107 -3.56943 0.00009 0.00000 0.00662 0.00649 -3.56294 X108 -2.09411 -0.00017 -0.00005 0.03355 0.03254 -2.06157 Y108 -18.23704 -0.00065 -0.00003 0.01096 0.01113 -18.22591 Z108 -2.76890 -0.00038 0.00001 -0.02119 -0.02047 -2.78937 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.048597 0.001800 NO RMS Displacement 0.016195 0.001200 NO Predicted change in Energy=-2.920559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.846133 4.312627 -1.835969 2 1 0 3.041119 5.315660 -2.207924 3 6 0 1.525008 3.912922 -1.623970 4 6 0 3.924386 3.461418 -1.584741 5 6 0 1.266152 2.573993 -1.127200 6 6 0 0.431858 4.765228 -1.874546 7 6 0 5.259871 3.856625 -1.794812 8 6 0 3.664173 2.122817 -1.087850 9 6 0 2.343129 1.722091 -0.874692 10 6 0 -0.067864 2.174455 -0.913996 11 6 0 4.754295 1.268113 -0.833812 12 6 0 6.322208 3.006966 -1.541278 13 1 0 5.457273 4.859292 -2.167011 14 6 0 -0.873832 4.360078 -1.662073 15 1 0 0.624442 5.768861 -2.246346 16 1 0 2.147535 0.720974 -0.499037 17 6 0 6.061406 1.671205 -1.045046 18 1 0 4.559011 0.266827 -0.458464 19 6 0 7.680229 3.400334 -1.750167 20 6 0 -1.130077 3.023510 -1.167049 21 6 0 -1.989864 5.216604 -1.914536 22 1 0 -0.263625 1.173382 -0.537650 23 6 0 7.172125 0.809940 -0.786107 24 6 0 -2.486242 2.624293 -0.955333 25 6 0 -3.263956 4.792799 -1.698935 26 6 0 8.705412 2.545115 -1.489683 27 1 0 7.875735 4.402161 -2.123051 28 1 0 -1.796279 6.219491 -2.285164 29 6 0 -3.516892 3.475816 -1.212152 30 6 0 8.447967 1.230820 -0.999599 31 1 0 6.974988 -0.189927 -0.410702 32 1 0 -2.667635 1.618829 -0.583656 33 1 0 -4.101053 5.455180 -1.896047 34 1 0 9.731615 2.859692 -1.653903 35 1 0 -4.543884 3.160936 -1.050305 36 1 0 9.280362 0.564396 -0.795114 37 6 0 -5.602879 0.124018 -0.303151 38 1 0 -4.903385 0.739028 -0.863448 39 6 0 -5.808042 0.384418 1.054345 40 6 0 -6.278413 -0.900863 -0.970023 41 6 0 -6.749100 -0.437507 1.792626 42 6 0 -5.135688 1.420582 1.733715 43 6 0 -6.079981 -1.162106 -2.339725 44 6 0 -7.220539 -1.720589 -0.231671 45 6 0 -7.423158 -1.462334 1.125456 46 6 0 -6.952232 -0.171844 3.160550 47 6 0 -7.900988 -2.748323 -0.912319 48 6 0 -6.758156 -2.173528 -2.995995 49 1 0 -5.376452 -0.545368 -2.893688 50 6 0 -5.346607 1.668364 3.079203 51 1 0 -4.437254 2.046841 1.184277 52 1 0 -8.128274 -2.076990 1.679383 53 6 0 -7.697895 -2.992793 -2.258853 54 1 0 -8.606895 -3.364096 -0.360540 55 6 0 -6.566204 -2.441221 -4.386276 56 6 0 -6.283461 0.846452 3.816156 57 6 0 -4.669248 2.718579 3.772018 58 1 0 -7.656454 -0.788253 3.713876 59 6 0 -8.387473 -4.031215 -2.957001 60 6 0 -6.483875 1.121639 5.203593 61 6 0 -4.893777 2.942318 5.094258 62 6 0 -7.247015 -3.440791 -5.007661 63 1 0 -5.862333 -1.824432 -4.937831 64 1 0 -3.969940 3.335992 3.215487 65 6 0 -5.814285 2.131395 5.820963 66 6 0 -8.171422 -4.248079 -4.281887 67 1 0 -9.091568 -4.645783 -2.403337 68 1 0 -7.185718 0.503611 5.756260 69 1 0 -4.372283 3.744113 5.607386 70 1 0 -7.091204 -3.631298 -6.064697 71 1 0 -5.977026 2.328163 6.875737 72 1 0 -8.703525 -5.040752 -4.798252 73 6 0 4.069536 -1.443153 2.002446 74 1 0 4.180732 -0.729575 2.814189 75 6 0 2.796223 -1.685300 1.481170 76 6 0 5.204292 -2.088238 1.508538 77 6 0 2.648367 -2.634445 0.393735 78 6 0 1.648142 -1.034926 1.971457 79 6 0 6.492462 -1.841426 2.023120 80 6 0 5.056077 -3.040780 0.423881 81 6 0 3.782990 -3.282379 -0.097001 82 6 0 1.362509 -2.866571 -0.132398 83 6 0 6.204900 -3.687757 -0.069032 84 6 0 7.612876 -2.481213 1.525440 85 1 0 6.605188 -1.124988 2.832747 86 6 0 0.390175 -1.274804 1.445568 87 1 0 1.757646 -0.324280 2.785866 88 1 0 3.672272 -3.994263 -0.910519 89 6 0 7.464163 -3.436859 0.446718 90 1 0 6.094739 -4.403394 -0.879799 91 6 0 8.923209 -2.231446 2.038682 92 6 0 0.242846 -2.219021 0.357301 93 6 0 -0.779125 -0.619491 1.938807 94 1 0 1.250979 -3.575551 -0.948240 95 6 0 8.633949 -4.089274 -0.048981 96 6 0 -1.064295 -2.445585 -0.174829 97 6 0 -2.004342 -0.871499 1.402261 98 6 0 10.007178 -2.876564 1.532551 99 1 0 9.033525 -1.512910 2.846135 100 1 0 -0.668322 0.084986 2.757261 101 6 0 -2.148477 -1.797130 0.326818 102 6 0 9.860249 -3.820832 0.473696 103 1 0 8.520964 -4.807150 -0.856482 104 1 0 -1.173012 -3.151704 -0.992184 105 1 0 -2.885330 -0.372509 1.791843 106 1 0 10.995741 -2.677607 1.934089 107 1 0 -3.136338 -1.976466 -0.085825 108 1 0 10.739367 -4.324990 0.086325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0489229 0.0164673 0.0153951 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8313.1135984828 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21113453 A.U. after 11 cycles Convg = 0.3085D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000065272 0.000137590 -0.000057872 2 1 -0.000104573 0.000005532 -0.000008145 3 6 -0.000487494 -0.000398911 0.000064462 4 6 -0.000526161 0.000041203 0.000075792 5 6 0.000531798 -0.000079119 -0.000064007 6 6 -0.000009217 0.000591506 -0.000043452 7 6 0.000064304 -0.000338960 -0.000042815 8 6 0.000520759 0.000311123 -0.000067608 9 6 -0.000147503 -0.000147779 0.000080868 10 6 -0.000067215 0.000340573 0.000068296 11 6 -0.000036832 -0.000634293 0.000080347 12 6 -0.000136000 0.000363793 0.000055802 13 1 -0.000141172 0.000060554 -0.000010840 14 6 -0.000071897 -0.000627286 0.000028099 15 1 -0.000097261 -0.000048648 -0.000010078 16 1 0.000054381 -0.000031583 0.000038042 17 6 0.000077770 0.000505600 -0.000064035 18 1 0.000035894 0.000045978 0.000030063 19 6 -0.000095898 -0.000468127 -0.000011168 20 6 0.000115749 -0.000260411 -0.000017237 21 6 -0.000142179 0.000626109 -0.000015037 22 1 0.000069198 -0.000113892 0.000037537 23 6 0.000176864 -0.000671346 0.000041403 24 6 -0.000005495 0.000465855 -0.000006558 25 6 0.000519636 -0.000442933 0.000008688 26 6 0.000447353 0.000445991 0.000022714 27 1 -0.000138938 0.000064502 -0.000019727 28 1 -0.000074025 -0.000058828 -0.000017197 29 6 -0.000447216 -0.000351765 0.000029865 30 6 -0.000672513 0.000382770 0.000005393 31 1 0.000039273 0.000057873 0.000015440 32 1 0.000072048 -0.000032653 0.000040630 33 1 -0.000073880 -0.000133207 -0.000010071 34 1 -0.000136213 0.000130203 0.000002989 35 1 0.000097138 -0.000150743 -0.000037663 36 1 0.000050505 0.000170253 0.000031404 37 6 0.000149682 -0.000127980 -0.000043412 38 1 0.000069456 -0.000083269 0.000077453 39 6 -0.000465096 0.000321021 -0.000174050 40 6 -0.000354144 0.000214721 0.000245452 41 6 0.000428850 -0.000302419 -0.000290435 42 6 0.000190107 -0.000063497 0.000399507 43 6 0.000041753 -0.000056860 -0.000400731 44 6 0.000514898 -0.000320994 0.000159209 45 6 -0.000218090 0.000129036 0.000024719 46 6 -0.000077500 0.000063603 0.000525550 47 6 -0.000222710 0.000118845 -0.000472224 48 6 -0.000088897 0.000025079 0.000418497 49 1 -0.000028819 -0.000022077 0.000067366 50 6 -0.000116700 0.000036836 -0.000464949 51 1 0.000018847 -0.000116027 -0.000134189 52 1 -0.000015757 0.000015364 -0.000004720 53 6 0.000193731 -0.000090867 0.000426545 54 1 -0.000012748 0.000015498 0.000067210 55 6 -0.000094004 0.000015900 -0.000481480 56 6 0.000005563 -0.000033619 -0.000470960 57 6 0.000071784 -0.000035124 0.000433578 58 1 -0.000021769 0.000017118 -0.000051327 59 6 -0.000090362 0.000033069 -0.000540685 60 6 0.000104517 -0.000033358 0.000589392 61 6 0.000342555 -0.000239127 -0.000349467 62 6 0.000451892 -0.000282069 0.000207096 63 1 -0.000016199 -0.000017810 0.000084880 64 1 -0.000013650 -0.000041813 -0.000076555 65 6 -0.000532245 0.000310776 -0.000194942 66 6 -0.000401159 0.000263926 0.000408639 67 1 -0.000019893 0.000028202 0.000076320 68 1 -0.000036174 0.000025704 -0.000068963 69 1 -0.000085567 0.000036568 -0.000010551 70 1 -0.000054351 0.000020651 -0.000001930 71 1 0.000021119 0.000002078 0.000056796 72 1 0.000060132 -0.000022538 0.000010155 73 6 0.000124837 0.000554673 0.000361556 74 1 0.000169926 0.000134482 0.000262018 75 6 -0.000116250 -0.000424661 -0.000408612 76 6 -0.000202570 -0.000138754 -0.000521556 77 6 0.000180214 0.000209156 0.000430454 78 6 0.000059308 0.000929964 0.000149443 79 6 0.000091563 0.000176102 0.000443518 80 6 0.000158618 0.000616485 0.000457326 81 6 -0.000064359 -0.000511674 -0.000348156 82 6 -0.000093304 -0.000090293 -0.000322981 83 6 -0.000021596 -0.000988246 -0.000259487 84 6 -0.000140486 -0.000007637 -0.000305356 85 1 0.000092265 0.000194830 0.000022825 86 6 0.000090224 -0.000662856 0.000060981 87 1 0.000206738 0.000075571 0.000406564 88 1 -0.000064967 -0.000108079 -0.000265189 89 6 0.000022466 0.000748350 0.000091116 90 1 -0.000007774 -0.000034435 -0.000099523 91 6 0.000109624 -0.000085758 0.000247956 92 6 0.000111910 -0.000077140 0.000013128 93 6 -0.000001930 0.001034168 -0.000064421 94 1 -0.000113737 -0.000177574 -0.000382856 95 6 0.000003911 -0.000992253 -0.000069661 96 6 -0.000116510 -0.000279310 -0.000285538 97 6 0.000370072 -0.000460919 0.000991177 98 6 0.000060747 -0.000132197 0.000099045 99 1 -0.000035661 0.000187126 -0.000179833 100 1 0.000192524 0.000077985 0.000434238 101 6 -0.000050161 0.000333825 -0.000478276 102 6 -0.000114568 0.000426446 -0.000463572 103 1 0.000027557 0.000010573 0.000044700 104 1 -0.000163416 -0.000218061 -0.000486436 105 1 0.000187865 0.000416807 0.000248515 106 1 -0.000033605 -0.000033398 -0.000156591 107 1 0.000071934 -0.000011343 0.000073849 108 1 -0.000016716 -0.000253028 -0.000041484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034168 RMS 0.000275247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 18 17 20 19 22 DE= -5.70D-06 DEPred=-2.92D-05 R= 1.95D-01 Trust test= 1.95D-01 RLast= 2.92D-01 DXMaxT set to 2.92D-01 Eigenvalues --- -0.00007 -0.00002 -0.00001 0.00000 0.00000 Eigenvalues --- 0.00000 0.00001 0.00010 0.00016 0.00030 Eigenvalues --- 0.00042 0.00049 0.00063 0.00085 0.00100 Eigenvalues --- 0.00125 0.00146 0.00199 0.00299 0.00299 Eigenvalues --- 0.00301 0.00324 0.00326 0.00335 0.00404 Eigenvalues --- 0.00404 0.00406 0.00912 0.00912 0.00917 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01238 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01438 0.01503 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01611 0.02468 0.02507 Eigenvalues --- 0.02525 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02824 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03764 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04074 0.04592 0.04598 0.04611 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05872 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06080 0.06691 0.06808 0.06810 Eigenvalues --- 0.06814 0.06817 0.06819 0.06948 0.06958 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07635 0.07661 0.07670 0.07675 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09792 0.09877 0.10089 0.10173 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11234 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11388 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12181 0.12223 Eigenvalues --- 0.12317 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14330 0.14693 0.14761 0.14944 Eigenvalues --- 0.14945 0.14950 0.15023 0.17039 0.17042 Eigenvalues --- 0.17045 0.21263 0.21267 0.21271 0.22194 Eigenvalues --- 0.22287 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33844 0.33961 0.34023 0.34332 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37376 0.37694 Eigenvalues --- 0.37695 0.37697 0.37752 0.39057 0.40055 Eigenvalues --- 0.40692 0.40830 0.43045 0.43047 0.43048 Eigenvalues --- 0.45323 0.45372 0.45546 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54783 0.54884 0.54916 Eigenvalues --- 0.58209 0.58298 0.58577 0.63048 0.63051 Eigenvalues --- 0.63068 0.67309 0.67329 0.67390 0.71256 Eigenvalues --- 0.71302 0.71403 0.71854 0.71880 0.71898 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06030 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21488 1.21592 1.21619 Eigenvalues --- 1.21628 1.21638 1.21650 1.27471 1.27599 Eigenvalues --- 1.28020 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39018 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49847 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56434 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72681 1.72687 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-1.79902527D-04 EMin=-7.23399854D-05 Quartic linear search produced a step of -0.29813. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size scaled by 0.363 TrRot= 0.000004 0.000165 0.000071 0.379292 0.000021 -0.379320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.05409 0.00007 -0.00422 -0.02103 -0.02531 12.02879 Y1 -0.85474 0.00014 0.00614 -0.02096 -0.01501 -0.86974 Z1 -1.73753 -0.00006 -0.00275 0.00546 0.00256 -1.73497 X2 14.10808 -0.00010 -0.00418 -0.02117 -0.02540 14.08268 Y2 -0.91323 0.00001 0.00743 -0.01936 -0.01217 -0.92540 Z2 -1.71943 -0.00001 -0.00339 0.00706 0.00347 -1.71595 X3 10.83942 -0.00049 -0.00569 -0.02243 -0.02811 10.81131 Y3 1.48688 -0.00040 0.00538 -0.02217 -0.01695 1.46993 Z3 -1.80996 0.00006 -0.00149 0.00480 0.00316 -1.80680 X4 10.70770 -0.00053 -0.00274 -0.01958 -0.02243 10.68527 Y4 -3.12399 0.00004 0.00529 -0.02172 -0.01658 -3.14057 Z4 -1.68880 0.00008 -0.00319 0.00439 0.00108 -1.68772 X5 8.09784 0.00053 -0.00580 -0.02213 -0.02792 8.06992 Y5 1.56231 -0.00008 0.00366 -0.02406 -0.02047 1.54184 Z5 -1.83347 -0.00006 -0.00082 0.00288 0.00197 -1.83150 X6 12.18305 -0.00001 -0.00716 -0.02400 -0.03109 12.15197 Y6 3.78425 0.00059 0.00618 -0.02132 -0.01534 3.76891 Z6 -1.85896 -0.00004 -0.00078 0.00554 0.00457 -1.85440 X7 11.91733 0.00006 -0.00121 -0.01829 -0.01968 11.89765 Y7 -5.49371 -0.00034 0.00611 -0.02061 -0.01469 -5.50840 Z7 -1.61381 -0.00004 -0.00457 0.00589 0.00120 -1.61261 X8 7.96623 0.00052 -0.00285 -0.01926 -0.02223 7.94400 Y8 -3.04592 0.00031 0.00356 -0.02361 -0.02012 -3.06605 Z8 -1.71208 -0.00007 -0.00219 0.00138 -0.00087 -1.71295 X9 6.74902 -0.00015 -0.00433 -0.02069 -0.02507 6.72395 Y9 -0.70474 -0.00015 0.00281 -0.02484 -0.02207 -0.72681 Z9 -1.78310 0.00008 -0.00119 0.00115 -0.00009 -1.78320 X10 6.87898 -0.00007 -0.00727 -0.02365 -0.03085 6.84813 Y10 3.92804 0.00034 0.00288 -0.02515 -0.02232 3.90572 Z10 -1.90550 0.00007 0.00023 0.00314 0.00328 -1.90223 X11 6.61525 -0.00004 -0.00131 -0.01797 -0.01946 6.59579 Y11 -5.33829 -0.00063 0.00271 -0.02428 -0.02160 -5.35989 Z11 -1.65893 0.00008 -0.00229 -0.00069 -0.00299 -1.66192 X12 10.56759 -0.00014 0.00028 -0.01709 -0.01705 10.55055 Y12 -7.73275 0.00036 0.00520 -0.02120 -0.01614 -7.74889 Z12 -1.56227 0.00006 -0.00483 0.00476 -0.00014 -1.56241 X13 13.97152 -0.00014 -0.00116 -0.01850 -0.01984 13.95168 Y13 -5.55683 0.00006 0.00739 -0.01909 -0.01195 -5.56877 Z13 -1.59603 -0.00001 -0.00550 0.00835 0.00269 -1.59334 X14 10.96294 -0.00007 -0.00860 -0.02535 -0.03381 10.92913 Y14 6.09541 -0.00063 0.00546 -0.02254 -0.01724 6.07817 Z14 -1.93186 0.00003 0.00048 0.00518 0.00547 -1.92639 X15 14.23730 -0.00010 -0.00711 -0.02411 -0.03115 14.20615 Y15 3.73043 -0.00005 0.00750 -0.01978 -0.01253 3.71790 Z15 -1.84054 -0.00001 -0.00122 0.00643 0.00498 -1.83556 X16 4.69577 0.00005 -0.00437 -0.02055 -0.02497 4.67080 Y16 -0.64438 -0.00003 0.00153 -0.02653 -0.02497 -0.66935 Z16 -1.79351 0.00004 -0.00062 -0.00059 -0.00123 -1.79474 X17 7.83135 0.00008 0.00021 -0.01682 -0.01685 7.81449 Y17 -7.65270 0.00051 0.00345 -0.02304 -0.01966 -7.67236 Z17 -1.58497 -0.00006 -0.00346 0.00072 -0.00277 -1.58774 X18 4.56199 0.00004 -0.00135 -0.01785 -0.01938 4.54261 Y18 -5.27857 0.00005 0.00134 -0.02563 -0.02427 -5.30284 Z18 -1.66995 0.00003 -0.00138 -0.00346 -0.00482 -1.67477 X19 11.77964 -0.00010 0.00192 -0.01612 -0.01451 11.76514 Y19 -10.14499 -0.00047 0.00604 -0.02023 -0.01438 -10.15936 Z19 -1.48316 -0.00001 -0.00640 0.00729 0.00081 -1.48235 X20 8.22738 0.00012 -0.00865 -0.02518 -0.03369 8.19369 Y20 6.16667 -0.00026 0.00372 -0.02429 -0.02065 6.14602 Z20 -1.95656 -0.00002 0.00095 0.00403 0.00484 -1.95173 X21 12.30869 -0.00014 -0.01012 -0.02674 -0.03665 12.27203 Y21 8.43667 0.00063 0.00629 -0.02180 -0.01571 8.42097 Z21 -1.98475 -0.00002 0.00140 0.00550 0.00667 -1.97808 X22 4.82530 0.00007 -0.00730 -0.02350 -0.03072 4.79458 Y22 3.98875 -0.00011 0.00171 -0.02709 -0.02537 3.96338 Z22 -1.91468 0.00004 0.00056 0.00223 0.00274 -1.91194 X23 6.47153 0.00018 0.00181 -0.01576 -0.01426 6.45728 Y23 -9.98535 -0.00067 0.00257 -0.02350 -0.02096 -10.00631 Z23 -1.52444 0.00004 -0.00349 -0.00102 -0.00449 -1.52893 X24 7.00377 -0.00001 -0.01015 -0.02660 -0.03655 6.96722 Y24 8.57370 0.00047 0.00293 -0.02522 -0.02234 8.55135 Z24 -2.03419 -0.00001 0.00225 0.00369 0.00581 -2.02839 X25 11.06291 0.00052 -0.01156 -0.02787 -0.03916 11.02375 Y25 10.68318 -0.00044 0.00557 -0.02291 -0.01751 10.66567 Z25 -2.05965 0.00001 0.00271 0.00485 0.00734 -2.05231 X26 10.40502 0.00045 0.00339 -0.01516 -0.01214 10.39287 Y26 -12.31633 0.00045 0.00509 -0.02068 -0.01573 -12.33206 Z26 -1.42823 0.00002 -0.00654 0.00628 -0.00030 -1.42853 X27 13.83228 -0.00014 0.00196 -0.01634 -0.01469 13.81759 Y27 -10.20486 0.00006 0.00736 -0.01897 -0.01185 -10.21671 Z27 -1.46740 -0.00002 -0.00753 0.01022 0.00257 -1.46483 X28 14.36114 -0.00007 -0.01008 -0.02683 -0.03670 14.32444 Y28 8.38079 -0.00006 0.00765 -0.02044 -0.01305 8.36774 Z28 -1.96459 -0.00002 0.00106 0.00612 0.00690 -1.95769 X29 8.36796 -0.00045 -0.01156 -0.02779 -0.03908 8.32888 Y29 10.75419 -0.00035 0.00386 -0.02462 -0.02085 10.73333 Z29 -2.08580 0.00003 0.00314 0.00370 0.00667 -2.07913 X30 7.71130 -0.00067 0.00338 -0.01507 -0.01207 7.69923 Y30 -12.23596 0.00038 0.00334 -0.02245 -0.01917 -12.25513 Z30 -1.44746 0.00001 -0.00500 0.00192 -0.00306 -1.45052 X31 4.42019 0.00004 0.00176 -0.01562 -0.01417 4.40602 Y31 -9.92172 0.00006 0.00114 -0.02455 -0.02339 -9.94511 Z31 -1.53470 0.00002 -0.00225 -0.00472 -0.00691 -1.54161 X32 4.94960 0.00007 -0.01017 -0.02645 -0.03641 4.91318 Y32 8.60609 -0.00003 0.00158 -0.02654 -0.02495 8.58114 Z32 -2.05242 0.00004 0.00256 0.00331 0.00578 -2.04664 X33 12.11225 -0.00007 -0.01268 -0.02883 -0.04120 12.07106 Y33 12.44532 -0.00013 0.00622 -0.02247 -0.01644 12.42888 Z33 -2.10015 -0.00001 0.00346 0.00500 0.00820 -2.09194 X34 11.35540 -0.00014 0.00469 -0.01443 -0.01016 11.34524 Y34 -14.13391 0.00013 0.00573 -0.01996 -0.01440 -14.14830 Z34 -1.36852 0.00000 -0.00780 0.00858 0.00074 -1.36778 X35 7.41839 0.00010 -0.01277 -0.02873 -0.04118 7.37721 Y35 12.57305 -0.00015 0.00327 -0.02539 -0.02218 12.55087 Z35 -2.15002 -0.00004 0.00429 0.00254 0.00665 -2.14337 X36 6.64868 0.00005 0.00456 -0.01438 -0.01024 6.63844 Y36 -13.99037 0.00017 0.00264 -0.02266 -0.02005 -14.01042 Z36 -1.39719 0.00003 -0.00508 0.00105 -0.00398 -1.40117 X37 1.31671 0.00015 -0.00067 -0.00001 -0.00034 1.31637 Y37 13.60977 -0.00013 -0.00534 0.00660 0.00137 13.61114 Z37 -2.94280 -0.00004 0.00281 0.00038 0.00313 -2.93967 X38 2.96092 0.00007 -0.00266 0.00028 -0.00209 2.95883 Y38 12.48205 -0.00008 -0.00867 0.00658 -0.00204 12.48001 Z38 -3.43666 0.00008 0.00365 0.00191 0.00548 -3.43118 X39 0.81558 -0.00047 0.00015 0.00096 0.00150 0.81707 Y39 14.12194 0.00032 -0.00236 0.01004 0.00782 14.12975 Z39 -0.40120 -0.00017 0.00244 -0.00033 0.00205 -0.39915 X40 -0.22529 -0.00035 0.00123 -0.00196 -0.00041 -0.22570 Y40 14.52007 0.00021 -0.00396 0.00230 -0.00152 14.51855 Z40 -4.88248 0.00025 0.00198 -0.00012 0.00182 -4.88066 X41 -1.37662 0.00043 0.00271 0.00086 0.00402 -1.37260 Y41 15.64030 -0.00030 0.00215 0.00978 0.01213 15.65243 Z41 0.23929 -0.00029 0.00116 -0.00146 -0.00032 0.23898 X42 2.36812 0.00019 -0.00152 0.00156 0.00045 2.36857 Y42 13.22158 -0.00006 -0.00343 0.01237 0.00906 13.23064 Z42 1.56744 0.00040 0.00321 0.00024 0.00337 1.57081 X43 0.28053 0.00004 0.00076 -0.00458 -0.00356 0.27697 Y43 14.01974 -0.00006 -0.00673 -0.00262 -0.00924 14.01050 Z43 -7.44719 -0.00040 0.00242 0.00037 0.00275 -7.44445 X44 -2.41400 0.00051 0.00376 -0.00180 0.00234 -2.41166 Y44 16.04112 -0.00032 0.00050 0.00245 0.00314 16.04426 Z44 -4.24059 0.00016 0.00068 -0.00118 -0.00051 -4.24110 X45 -2.91791 -0.00022 0.00447 -0.00038 0.00453 -2.91338 Y45 16.54786 0.00013 0.00336 0.00641 0.01001 16.55787 Z45 -1.70066 0.00002 0.00030 -0.00189 -0.00158 -1.70224 X46 -1.87488 -0.00008 0.00368 0.00116 0.00536 -1.86952 Y46 16.15072 0.00006 0.00535 0.01223 0.01782 16.16854 Z46 2.80305 0.00053 0.00074 -0.00199 -0.00126 2.80179 X47 -3.95327 -0.00022 0.00580 -0.00396 0.00220 -3.95107 Y47 16.95918 0.00012 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0.02157 0.01735 6.60626 Z101 -2.57518 -0.00048 -0.00194 0.01267 0.01078 -2.56440 X102 -1.68715 -0.00011 -0.00841 0.03078 0.02188 -1.66527 Y102 -16.41515 0.00043 -0.00355 0.01970 0.01635 -16.39880 Z102 -1.90371 -0.00046 0.00504 -0.02088 -0.01560 -1.91931 X103 -2.91210 0.00003 -0.00264 0.02989 0.02676 -2.88535 Y103 -14.27952 0.00001 -0.00355 0.02305 0.01970 -14.25982 Z103 -5.08750 0.00004 0.00320 -0.01849 -0.01506 -5.10256 X104 -2.68981 -0.00016 0.00558 0.02348 0.02908 -2.66073 Y104 4.29668 -0.00022 -0.00477 0.02380 0.01923 4.31591 Z104 -5.64576 -0.00049 -0.00236 0.00658 0.00431 -5.64144 X105 -0.16254 0.00019 0.00707 0.01218 0.01951 -0.14303 Y105 8.46398 0.00042 -0.00405 0.01887 0.01499 8.47897 Z105 0.83331 0.00025 -0.00134 0.01844 0.01711 0.85042 X106 -0.33218 -0.00003 -0.01449 0.03222 0.01725 -0.31493 Y106 -18.11692 -0.00003 -0.00373 0.01609 0.01255 -18.10436 Z106 1.58281 -0.00016 0.00675 -0.02284 -0.01587 1.56693 X107 -1.79475 0.00007 0.00612 0.01810 0.02439 -1.77037 Y107 8.35770 -0.00001 -0.00449 0.02265 0.01835 8.37605 Z107 -3.56294 0.00007 -0.00193 0.01483 0.01294 -3.55001 X108 -2.06157 -0.00002 -0.00972 0.03192 0.02164 -2.03993 Y108 -18.22591 -0.00025 -0.00333 0.02038 0.01726 -18.20865 Z108 -2.78937 -0.00004 0.00611 -0.02390 -0.01755 -2.80691 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.041197 0.001800 NO RMS Displacement 0.016402 0.001200 NO Predicted change in Energy=-6.262709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.856550 4.278553 -1.871293 2 1 0 3.051077 5.277979 -2.252829 3 6 0 1.535784 3.880427 -1.655689 4 6 0 3.935018 3.430290 -1.611581 5 6 0 1.277415 2.546380 -1.146124 6 6 0 0.442387 4.729744 -1.914789 7 6 0 5.270195 3.824035 -1.824830 8 6 0 3.675275 2.096435 -1.102278 9 6 0 2.354595 1.697311 -0.885411 10 6 0 -0.056278 2.148519 -0.928955 11 6 0 4.765526 1.244536 -0.840006 12 6 0 6.332671 2.977272 -1.562731 13 1 0 5.467200 4.823152 -2.206307 14 6 0 -0.862953 4.326266 -1.698507 15 1 0 0.634506 5.729690 -2.296435 16 1 0 2.159485 0.699801 -0.500305 17 6 0 6.072297 1.646122 -1.054448 18 1 0 4.570575 0.246733 -0.455542 19 6 0 7.690459 3.369215 -1.774310 20 6 0 -1.118753 2.994640 -1.190418 21 6 0 -1.979183 5.179818 -1.959688 22 1 0 -0.251449 1.151168 -0.542870 23 6 0 7.183046 0.787707 -0.786956 24 6 0 -2.474678 2.597083 -0.974944 25 6 0 -3.252985 4.757772 -1.740211 26 6 0 8.715704 2.516909 -1.505071 27 1 0 7.885692 4.367510 -2.156328 28 1 0 -1.785994 6.178991 -2.340244 29 6 0 -3.505493 3.445622 -1.240573 30 6 0 8.458654 1.207082 -1.003199 31 1 0 6.986095 -0.208761 -0.402745 32 1 0 -2.655690 1.595425 -0.593215 33 1 0 -4.090162 5.417874 -1.944103 34 1 0 9.741769 2.830433 -1.671354 35 1 0 -4.532316 3.131901 -1.076131 36 1 0 9.291003 0.542922 -0.791883 37 6 0 -5.603076 0.124799 -0.308221 38 1 0 -4.900923 0.732884 -0.872647 39 6 0 -5.812658 0.400501 1.045501 40 6 0 -6.277150 -0.906986 -0.965870 41 6 0 -6.757088 -0.412057 1.789636 42 6 0 -5.140999 1.443013 1.715734 43 6 0 -6.073734 -1.184436 -2.331634 44 6 0 -7.222810 -1.717197 -0.221709 45 6 0 -7.430040 -1.443435 1.131609 46 6 0 -6.964287 -0.131275 3.153891 47 6 0 -7.901768 -2.751982 -0.893013 48 6 0 -6.750302 -2.202810 -2.978651 49 1 0 -5.367524 -0.574960 -2.889972 50 6 0 -5.355481 1.705358 3.057843 51 1 0 -4.439801 2.062166 1.161726 52 1 0 -8.137690 -2.051085 1.689846 53 6 0 -7.693808 -3.012314 -2.235762 54 1 0 -8.610338 -3.360563 -0.336803 55 6 0 -6.553069 -2.487085 -4.364891 56 6 0 -6.295930 0.892914 3.800612 57 6 0 -4.678234 2.761469 3.741697 58 1 0 -7.671090 -0.740664 3.711499 59 6 0 -8.381751 -4.058027 -2.924454 60 6 0 -6.500092 1.183077 5.184431 61 6 0 -4.906235 2.999410 5.060820 62 6 0 -7.232431 -3.493088 -4.977217 63 1 0 -5.846384 -1.877639 -4.920727 64 1 0 -3.976036 3.371673 3.180904 65 6 0 -5.830507 2.197986 5.793196 66 6 0 -8.160694 -4.290664 -4.245802 67 1 0 -9.088711 -4.665235 -2.366423 68 1 0 -7.204677 0.572143 5.741290 69 1 0 -4.384698 3.805429 5.567112 70 1 0 -7.072544 -3.696285 -6.031322 71 1 0 -5.996046 2.406210 6.845363 72 1 0 -8.691581 -5.088627 -4.754996 73 6 0 4.061626 -1.411076 2.015047 74 1 0 4.173250 -0.689425 2.820106 75 6 0 2.788179 -1.656813 1.495693 76 6 0 5.195838 -2.062866 1.527486 77 6 0 2.640004 -2.615876 0.416443 78 6 0 1.640502 -1.000645 1.980362 79 6 0 6.484131 -1.813383 2.040557 80 6 0 5.047163 -3.025110 0.451112 81 6 0 3.774159 -3.269660 -0.068459 82 6 0 1.354128 -2.851937 -0.107832 83 6 0 6.195397 -3.678503 -0.035441 84 6 0 7.603937 -2.459874 1.549289 85 1 0 6.597364 -1.089201 2.843448 86 6 0 0.382363 -1.245032 1.457008 87 1 0 1.750339 -0.282004 2.788339 88 1 0 3.663149 -3.988821 -0.875878 89 6 0 7.454594 -3.425097 0.479037 90 1 0 6.084787 -4.401235 -0.839980 91 6 0 8.914430 -2.207511 2.060873 92 6 0 0.234795 -2.199246 0.376733 93 6 0 -0.786650 -0.584790 1.945442 94 1 0 1.242391 -3.568395 -0.917627 95 6 0 8.623709 -4.083978 -0.010073 96 6 0 -1.072532 -2.430504 -0.152901 97 6 0 -2.012041 -0.841302 1.411659 98 6 0 9.997754 -2.858898 1.561080 99 1 0 9.025275 -1.481819 2.861762 100 1 0 -0.675575 0.127089 2.757986 101 6 0 -2.156488 -1.776719 0.343898 102 6 0 9.850048 -3.812687 0.510855 103 1 0 8.510112 -4.808995 -0.811081 104 1 0 -1.181491 -3.144384 -0.964143 105 1 0 -2.892839 -0.338397 1.797661 106 1 0 10.986427 -2.657887 1.961277 107 1 0 -3.144543 -1.959470 -0.066666 108 1 0 10.728658 -4.321729 0.128631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0491454 0.0164705 0.0154132 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8319.8639490610 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21119083 A.U. after 11 cycles Convg = 0.5079D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000129574 0.000060237 -0.000045977 2 1 -0.000044559 -0.000014239 -0.000006077 3 6 -0.000499564 -0.000324711 0.000045879 4 6 -0.000521777 0.000087705 0.000057304 5 6 0.000530902 -0.000100669 -0.000050789 6 6 0.000071614 0.000506050 -0.000032234 7 6 0.000082167 -0.000401770 -0.000033446 8 6 0.000535307 0.000265488 -0.000056180 9 6 -0.000206266 -0.000054263 0.000067788 10 6 -0.000105957 0.000404081 0.000056707 11 6 -0.000131572 -0.000521411 0.000065330 12 6 -0.000127213 0.000374755 0.000041827 13 1 -0.000056217 0.000037555 -0.000008315 14 6 -0.000096590 -0.000538775 0.000011842 15 1 -0.000046189 -0.000066168 -0.000008102 16 1 0.000021250 -0.000007590 0.000020100 17 6 0.000113462 0.000443308 -0.000055447 18 1 0.000018815 0.000064127 0.000014591 19 6 -0.000083139 -0.000516163 -0.000009856 20 6 0.000107443 -0.000275921 -0.000006200 21 6 -0.000064717 0.000539381 -0.000009882 22 1 0.000024457 -0.000079485 0.000016898 23 6 0.000064344 -0.000566794 0.000030351 24 6 -0.000031142 0.000490406 -0.000009152 25 6 0.000495751 -0.000335720 -0.000012820 26 6 0.000465493 0.000365228 0.000023113 27 1 -0.000051106 0.000040712 -0.000015935 28 1 -0.000029960 -0.000077609 -0.000011397 29 6 -0.000438052 -0.000340732 0.000027878 30 6 -0.000584725 0.000276764 0.000009329 31 1 0.000019739 0.000079292 0.000006181 32 1 0.000018330 -0.000011529 0.000036523 33 1 -0.000059450 -0.000077065 -0.000012491 34 1 -0.000091743 0.000049065 0.000004602 35 1 0.000110032 -0.000074759 -0.000036109 36 1 0.000027479 0.000089017 0.000031280 37 6 0.000163085 -0.000131626 -0.000068843 38 1 0.000051896 -0.000107261 0.000031493 39 6 -0.000460716 0.000299979 -0.000135316 40 6 -0.000325755 0.000195454 0.000237486 41 6 0.000397391 -0.000271078 -0.000287471 42 6 0.000239308 -0.000105432 0.000387055 43 6 0.000042770 -0.000049309 -0.000362335 44 6 0.000486679 -0.000305557 0.000130956 45 6 -0.000205771 0.000124562 0.000033712 46 6 -0.000047139 0.000040765 0.000511111 47 6 -0.000237417 0.000132841 -0.000453850 48 6 -0.000057536 0.000010915 0.000387270 49 1 0.000037227 -0.000066462 0.000049091 50 6 -0.000115774 0.000036575 -0.000433481 51 1 -0.000011855 -0.000112140 -0.000113946 52 1 -0.000061726 0.000048387 0.000011742 53 6 0.000175861 -0.000086079 0.000411233 54 1 -0.000046079 0.000039780 0.000073271 55 6 -0.000084508 0.000017393 -0.000411178 56 6 -0.000020621 -0.000011901 -0.000460241 57 6 0.000097690 -0.000051360 0.000415732 58 1 -0.000070504 0.000051249 -0.000029054 59 6 -0.000119740 0.000054455 -0.000543407 60 6 0.000121450 -0.000047794 0.000555832 61 6 0.000339304 -0.000229001 -0.000343566 62 6 0.000458084 -0.000292315 0.000118022 63 1 0.000058867 -0.000070068 0.000063915 64 1 -0.000002314 -0.000045794 -0.000083258 65 6 -0.000540937 0.000322446 -0.000148531 66 6 -0.000401843 0.000260126 0.000436784 67 1 -0.000046232 0.000046749 0.000077720 68 1 -0.000086886 0.000062710 -0.000045303 69 1 -0.000055139 0.000021220 0.000017308 70 1 -0.000051701 0.000025897 0.000028118 71 1 0.000018572 -0.000000885 0.000035755 72 1 0.000007338 0.000008751 -0.000034758 73 6 0.000068082 0.000378828 0.000303691 74 1 0.000041406 0.000065085 -0.000000827 75 6 -0.000098976 -0.000406128 -0.000405285 76 6 -0.000164687 -0.000070002 -0.000457835 77 6 0.000181491 0.000132570 0.000484442 78 6 0.000015242 0.000750435 0.000127813 79 6 0.000052935 0.000050405 0.000357712 80 6 0.000161033 0.000541682 0.000500962 81 6 -0.000035168 -0.000333575 -0.000261865 82 6 -0.000052129 0.000104533 -0.000224105 83 6 0.000007704 -0.000809025 -0.000177581 84 6 -0.000117740 0.000095876 -0.000235818 85 1 0.000025309 0.000138338 -0.000098560 86 6 0.000047992 -0.000633238 -0.000023020 87 1 0.000063294 0.000001834 0.000081463 88 1 0.000007178 -0.000047984 -0.000079694 89 6 0.000046503 0.000701711 0.000148478 90 1 0.000021195 0.000009231 -0.000021745 91 6 0.000091825 -0.000130630 0.000159455 92 6 0.000110883 -0.000139052 0.000104482 93 6 -0.000018262 0.000821991 -0.000069214 94 1 -0.000008118 -0.000108304 -0.000111078 95 6 0.000017298 -0.000882802 -0.000024585 96 6 -0.000000640 0.000148353 -0.000103174 97 6 0.000222363 -0.000355440 0.000668813 98 6 0.000054309 -0.000062760 0.000138488 99 1 -0.000023604 0.000158689 -0.000150760 100 1 0.000091731 -0.000003843 0.000151242 101 6 -0.000063740 0.000013364 -0.000430629 102 6 -0.000085165 0.000382980 -0.000412917 103 1 0.000027470 0.000029764 0.000047002 104 1 -0.000021246 -0.000129109 -0.000141426 105 1 0.000093490 0.000226880 0.000041932 106 1 -0.000023122 -0.000033576 -0.000138117 107 1 0.000060354 0.000017407 0.000067746 108 1 -0.000008040 -0.000228478 -0.000021666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882802 RMS 0.000239855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 18 19 22 23 DE= -5.63D-05 DEPred=-6.26D-05 R= 8.99D-01 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 4.9070D-01 8.8572D-01 Trust test= 8.99D-01 RLast= 2.95D-01 DXMaxT set to 4.91D-01 Linear search step of 0.590 exceeds DXMaxT= 0.491 but not scaled. Quartic linear search produced a step of 2.00000. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 12.02879 0.00013 -0.05062 0.00000 -0.05062 11.97817 Y1 -0.86974 0.00006 -0.03001 0.00000 -0.03001 -0.89975 Z1 -1.73497 -0.00005 0.00512 0.00000 0.00512 -1.72986 X2 14.08268 -0.00004 -0.05079 0.00000 -0.05079 14.03188 Y2 -0.92540 -0.00001 -0.02435 0.00000 -0.02435 -0.94975 Z2 -1.71595 -0.00001 0.00695 0.00000 0.00695 -1.70900 X3 10.81131 -0.00050 -0.05622 0.00000 -0.05622 10.75509 Y3 1.46993 -0.00032 -0.03390 0.00000 -0.03390 1.43603 Z3 -1.80680 0.00005 0.00632 0.00000 0.00632 -1.80047 X4 10.68527 -0.00052 -0.04487 0.00000 -0.04487 10.64040 Y4 -3.14057 0.00009 -0.03315 0.00000 -0.03315 -3.17372 Z4 -1.68772 0.00006 0.00216 0.00000 0.00216 -1.68556 X5 8.06992 0.00053 -0.05584 0.00000 -0.05584 8.01408 Y5 1.54184 -0.00010 -0.04095 0.00000 -0.04095 1.50089 Z5 -1.83150 -0.00005 0.00394 0.00000 0.00394 -1.82756 X6 12.15197 0.00007 -0.06217 0.00000 -0.06217 12.08979 Y6 3.76891 0.00051 -0.03067 0.00000 -0.03067 3.73824 Z6 -1.85440 -0.00003 0.00914 0.00000 0.00914 -1.84526 X7 11.89765 0.00008 -0.03936 0.00000 -0.03936 11.85829 Y7 -5.50840 -0.00040 -0.02938 0.00000 -0.02938 -5.53778 Z7 -1.61261 -0.00003 0.00241 0.00000 0.00241 -1.61020 X8 7.94400 0.00054 -0.04446 0.00000 -0.04446 7.89954 Y8 -3.06605 0.00027 -0.04025 0.00000 -0.04025 -3.10629 Z8 -1.71295 -0.00006 -0.00174 0.00000 -0.00174 -1.71469 X9 6.72395 -0.00021 -0.05014 0.00000 -0.05014 6.67381 Y9 -0.72681 -0.00005 -0.04415 0.00000 -0.04415 -0.77096 Z9 -1.78320 0.00007 -0.00019 0.00000 -0.00019 -1.78339 X10 6.84813 -0.00011 -0.06169 0.00000 -0.06169 6.78644 Y10 3.90572 0.00040 -0.04464 0.00000 -0.04464 3.86108 Z10 -1.90223 0.00006 0.00656 0.00000 0.00656 -1.89567 X11 6.59579 -0.00013 -0.03891 0.00000 -0.03891 6.55688 Y11 -5.35989 -0.00052 -0.04320 0.00000 -0.04320 -5.40310 Z11 -1.66192 0.00007 -0.00598 0.00000 -0.00598 -1.66790 X12 10.55055 -0.00013 -0.03409 0.00000 -0.03409 10.51645 Y12 -7.74889 0.00037 -0.03229 0.00000 -0.03229 -7.78118 Z12 -1.56241 0.00004 -0.00028 0.00000 -0.00028 -1.56269 X13 13.95168 -0.00006 -0.03969 0.00000 -0.03969 13.91199 Y13 -5.56877 0.00004 -0.02389 0.00000 -0.02389 -5.59267 Z13 -1.59334 -0.00001 0.00539 0.00000 0.00539 -1.58795 X14 10.92913 -0.00010 -0.06763 0.00000 -0.06763 10.86150 Y14 6.07817 -0.00054 -0.03448 0.00000 -0.03448 6.04369 Z14 -1.92639 0.00001 0.01094 0.00000 0.01094 -1.91545 X15 14.20615 -0.00005 -0.06230 0.00000 -0.06230 14.14385 Y15 3.71790 -0.00007 -0.02506 0.00000 -0.02506 3.69284 Z15 -1.83556 -0.00001 0.00996 0.00000 0.00996 -1.82561 X16 4.67080 0.00002 -0.04994 0.00000 -0.04994 4.62086 Y16 -0.66935 -0.00001 -0.04994 0.00000 -0.04994 -0.71929 Z16 -1.79474 0.00002 -0.00245 0.00000 -0.00245 -1.79719 X17 7.81449 0.00011 -0.03371 0.00000 -0.03371 7.78079 Y17 -7.67236 0.00044 -0.03932 0.00000 -0.03932 -7.71168 Z17 -1.58774 -0.00006 -0.00553 0.00000 -0.00553 -1.59327 X18 4.54261 0.00002 -0.03876 0.00000 -0.03876 4.50386 Y18 -5.30284 0.00006 -0.04853 0.00000 -0.04853 -5.35137 Z18 -1.67477 0.00001 -0.00964 0.00000 -0.00964 -1.68440 X19 11.76514 -0.00008 -0.02901 0.00000 -0.02901 11.73612 Y19 -10.15936 -0.00052 -0.02875 0.00000 -0.02875 -10.18811 Z19 -1.48235 -0.00001 0.00162 0.00000 0.00162 -1.48073 X20 8.19369 0.00011 -0.06738 0.00000 -0.06738 8.12631 Y20 6.14602 -0.00028 -0.04129 0.00000 -0.04129 6.10473 Z20 -1.95173 -0.00001 0.00968 0.00000 0.00968 -1.94205 X21 12.27203 -0.00006 -0.07331 0.00000 -0.07331 12.19872 Y21 8.42097 0.00054 -0.03142 0.00000 -0.03142 8.38955 Z21 -1.97808 -0.00001 0.01334 0.00000 0.01334 -1.96474 X22 4.79458 0.00002 -0.06144 0.00000 -0.06144 4.73314 Y22 3.96338 -0.00008 -0.05074 0.00000 -0.05074 3.91264 Z22 -1.91194 0.00002 0.00549 0.00000 0.00549 -1.90645 X23 6.45728 0.00006 -0.02851 0.00000 -0.02851 6.42877 Y23 -10.00631 -0.00057 -0.04193 0.00000 -0.04193 -10.04824 Z23 -1.52893 0.00003 -0.00897 0.00000 -0.00897 -1.53790 X24 6.96722 -0.00003 -0.07310 0.00000 -0.07310 6.89412 Y24 8.55135 0.00049 -0.04468 0.00000 -0.04468 8.50667 Z24 -2.02839 -0.00001 0.01161 0.00000 0.01161 -2.01678 X25 11.02375 0.00050 -0.07832 0.00000 -0.07832 10.94543 Y25 10.66567 -0.00034 -0.03501 0.00000 -0.03501 10.63066 Z25 -2.05231 -0.00001 0.01468 0.00000 0.01468 -2.03762 X26 10.39287 0.00047 -0.02429 0.00000 -0.02429 10.36858 Y26 -12.33206 0.00037 -0.03145 0.00000 -0.03145 -12.36351 Z26 -1.42853 0.00002 -0.00059 0.00000 -0.00059 -1.42912 X27 13.81759 -0.00005 -0.02938 0.00000 -0.02938 13.78821 Y27 -10.21671 0.00004 -0.02370 0.00000 -0.02370 -10.24042 Z27 -1.46483 -0.00002 0.00515 0.00000 0.00515 -1.45968 X28 14.32444 -0.00003 -0.07340 0.00000 -0.07340 14.25104 Y28 8.36774 -0.00008 -0.02609 0.00000 -0.02609 8.34165 Z28 -1.95769 -0.00001 0.01381 0.00000 0.01381 -1.94388 X29 8.32888 -0.00044 -0.07815 0.00000 -0.07815 8.25073 Y29 10.73333 -0.00034 -0.04170 0.00000 -0.04170 10.69163 Z29 -2.07913 0.00003 0.01334 0.00000 0.01334 -2.06579 X30 7.69923 -0.00058 -0.02413 0.00000 -0.02413 7.67510 Y30 -12.25513 0.00028 -0.03834 0.00000 -0.03834 -12.29347 Z30 -1.45052 0.00001 -0.00613 0.00000 -0.00613 -1.45665 X31 4.40602 0.00002 -0.02833 0.00000 -0.02833 4.37769 Y31 -9.94511 0.00008 -0.04677 0.00000 -0.04677 -9.99188 Z31 -1.54161 0.00001 -0.01382 0.00000 -0.01382 -1.55543 X32 4.91318 0.00002 -0.07282 0.00000 -0.07282 4.84036 Y32 8.58114 -0.00001 -0.04990 0.00000 -0.04990 8.53124 Z32 -2.04664 0.00004 0.01156 0.00000 0.01156 -2.03507 X33 12.07106 -0.00006 -0.08239 0.00000 -0.08239 11.98866 Y33 12.42888 -0.00008 -0.03288 0.00000 -0.03288 12.39600 Z33 -2.09194 -0.00001 0.01641 0.00000 0.01641 -2.07553 X34 11.34524 -0.00009 -0.02033 0.00000 -0.02033 11.32491 Y34 -14.14830 0.00005 -0.02879 0.00000 -0.02879 -14.17709 Z34 -1.36778 0.00000 0.00148 0.00000 0.00148 -1.36630 X35 7.37721 0.00011 -0.08237 0.00000 -0.08237 7.29485 Y35 12.55087 -0.00007 -0.04436 0.00000 -0.04436 12.50651 Z35 -2.14337 -0.00004 0.01331 0.00000 0.01331 -2.13006 X36 6.63844 0.00003 -0.02048 0.00000 -0.02048 6.61796 Y36 -14.01042 0.00009 -0.04010 0.00000 -0.04010 -14.05052 Z36 -1.40117 0.00003 -0.00796 0.00000 -0.00796 -1.40914 X37 1.31637 0.00016 -0.00068 0.00000 -0.00068 1.31569 Y37 13.61114 -0.00013 0.00274 0.00000 0.00274 13.61387 Z37 -2.93967 -0.00007 0.00626 0.00000 0.00626 -2.93341 X38 2.95883 0.00005 -0.00418 0.00000 -0.00418 2.95466 Y38 12.48001 -0.00011 -0.00408 0.00000 -0.00408 12.47593 Z38 -3.43118 0.00003 0.01095 0.00000 0.01095 -3.42023 X39 0.81707 -0.00046 0.00299 0.00000 0.00299 0.82007 Y39 14.12975 0.00030 0.01563 0.00000 0.01563 14.14539 Z39 -0.39915 -0.00014 0.00410 0.00000 0.00410 -0.39505 X40 -0.22570 -0.00033 -0.00082 0.00000 -0.00082 -0.22652 Y40 14.51855 0.00020 -0.00304 0.00000 -0.00304 14.51551 Z40 -4.88066 0.00024 0.00364 0.00000 0.00364 -4.87702 X41 -1.37260 0.00040 0.00805 0.00000 0.00805 -1.36456 Y41 15.65243 -0.00027 0.02426 0.00000 0.02426 15.67669 Z41 0.23898 -0.00029 -0.00063 0.00000 -0.00063 0.23834 X42 2.36857 0.00024 0.00090 0.00000 0.00090 2.36947 Y42 13.23064 -0.00011 0.01811 0.00000 0.01811 13.24875 Z42 1.57081 0.00039 0.00675 0.00000 0.00675 1.57756 X43 0.27697 0.00004 -0.00713 0.00000 -0.00713 0.26984 Y43 14.01050 -0.00005 -0.01849 0.00000 -0.01849 13.99201 Z43 -7.44445 -0.00036 0.00549 0.00000 0.00549 -7.43896 X44 -2.41166 0.00049 0.00468 0.00000 0.00468 -2.40698 Y44 16.04426 -0.00031 0.00628 0.00000 0.00628 16.05055 Z44 -4.24110 0.00013 -0.00101 0.00000 -0.00101 -4.24211 X45 -2.91338 -0.00021 0.00906 0.00000 0.00906 -2.90432 Y45 16.55787 0.00012 0.02002 0.00000 0.02002 16.57789 Z45 -1.70224 0.00003 -0.00316 0.00000 -0.00316 -1.70541 X46 -1.86952 -0.00005 0.01071 0.00000 0.01071 -1.85881 Y46 16.16854 0.00004 0.03564 0.00000 0.03564 16.20418 Z46 2.80179 0.00051 -0.00253 0.00000 -0.00253 2.79926 X47 -3.95107 -0.00024 0.00440 0.00000 0.00440 -3.94668 Y47 16.95940 0.00013 0.00044 0.00000 0.00044 16.95984 Z47 -6.20885 -0.00045 -0.00331 0.00000 -0.00331 -6.21216 X48 -1.24970 -0.00006 -0.00796 0.00000 -0.00796 -1.25765 Y48 14.92714 0.00001 -0.02491 0.00000 -0.02491 14.90223 Z48 -9.35813 0.00039 0.00331 0.00000 0.00331 -9.35482 X49 1.91888 0.00004 -0.01168 0.00000 -0.01168 1.90720 Y49 12.87243 -0.00007 -0.02567 0.00000 -0.02567 12.84676 Z49 -7.92372 0.00005 0.00885 0.00000 0.00885 -7.91487 X50 1.85251 -0.00012 0.00254 0.00000 0.00254 1.85506 Y50 13.75378 0.00004 0.02746 0.00000 0.02746 13.78123 Z50 4.08128 -0.00043 0.00496 0.00000 0.00496 4.08624 X51 4.02295 -0.00001 -0.00310 0.00000 -0.00310 4.01985 Y51 12.10512 -0.00011 0.01069 0.00000 0.01069 12.11581 Z51 1.10489 -0.00011 0.00994 0.00000 0.00994 1.11483 X52 -4.55246 -0.00006 0.01286 0.00000 0.01286 -4.53960 Y52 17.69919 0.00005 0.02650 0.00000 0.02650 17.72569 Z52 -1.22214 0.00001 -0.00696 0.00000 -0.00696 -1.22910 X53 -3.43295 0.00018 -0.00161 0.00000 -0.00161 -3.43456 Y53 16.44903 -0.00009 -0.01455 0.00000 -0.01455 16.43448 Z53 -8.72004 0.00041 -0.00128 0.00000 -0.00128 -8.72132 X54 -5.59066 -0.00005 0.00869 0.00000 0.00869 -5.58197 Y54 18.10208 0.00004 0.00753 0.00000 0.00753 18.10961 Z54 -5.73307 0.00007 -0.00648 0.00000 -0.00648 -5.73954 X55 -0.74678 -0.00008 -0.01475 0.00000 -0.01475 -0.76153 Y55 14.42782 0.00002 -0.04151 0.00000 -0.04151 14.38631 Z55 -11.96344 -0.00041 0.00516 0.00000 0.00516 -11.95827 X56 -0.33490 -0.00002 0.00793 0.00000 0.00793 -0.32696 Y56 15.26904 -0.00001 0.03699 0.00000 0.03699 15.30603 Z56 4.71764 -0.00046 0.00017 0.00000 0.00017 4.71781 X57 3.42003 0.00010 -0.00168 0.00000 -0.00168 3.41835 Y57 12.84899 -0.00005 0.02740 0.00000 0.02740 12.87639 Z57 6.08509 0.00042 0.00811 0.00000 0.00811 6.09321 X58 -3.51096 -0.00007 0.01462 0.00000 0.01462 -3.49634 Y58 17.30772 0.00005 0.04230 0.00000 0.04230 17.35001 Z58 3.27975 -0.00003 -0.00648 0.00000 -0.00648 3.27327 X59 -4.98215 -0.00012 -0.00206 0.00000 -0.00206 -4.98421 Y59 17.37690 0.00005 -0.02094 0.00000 -0.02094 17.35597 Z59 -10.72698 -0.00054 -0.00358 0.00000 -0.00358 -10.73057 X60 -0.82791 0.00012 0.00940 0.00000 0.00940 -0.81850 Y60 15.78306 -0.00005 0.04693 0.00000 0.04693 15.82999 Z60 7.32161 0.00056 -0.00156 0.00000 -0.00156 7.32005 X61 2.87324 0.00034 -0.00049 0.00000 -0.00049 2.87275 Y61 13.38886 -0.00023 0.03635 0.00000 0.03635 13.42520 Z61 8.53690 -0.00034 0.00626 0.00000 0.00626 8.54316 X62 -2.27627 0.00046 -0.01500 0.00000 -0.01500 -2.29127 Y62 15.35464 -0.00029 -0.04734 0.00000 -0.04734 15.30729 Z62 -13.80812 0.00012 0.00291 0.00000 0.00291 -13.80521 X63 0.89352 0.00006 -0.01972 0.00000 -0.01972 0.87380 Y63 13.28894 -0.00007 -0.04926 0.00000 -0.04926 13.23968 Z63 -12.43825 0.00006 0.00874 0.00000 0.00874 -12.42951 X64 5.06373 0.00000 -0.00601 0.00000 -0.00601 5.05772 Y64 11.71856 -0.00005 0.01950 0.00000 0.01950 11.73806 Z64 5.60140 -0.00008 0.01206 0.00000 0.01206 5.61347 X65 0.71669 -0.00054 0.00537 0.00000 0.00537 0.72206 Y65 14.87718 0.00032 0.04666 0.00000 0.04666 14.92385 Z65 9.16455 -0.00015 0.00145 0.00000 0.00145 9.16600 X66 -4.42660 -0.00040 -0.00845 0.00000 -0.00845 -4.43505 Y66 16.85159 0.00026 -0.03653 0.00000 -0.03653 16.81506 Z66 -13.18017 0.00044 -0.00160 0.00000 -0.00160 -13.18177 X67 -6.62012 -0.00005 0.00271 0.00000 0.00271 -6.61741 Y67 18.51708 0.00005 -0.01300 0.00000 -0.01300 18.50408 Z67 -10.24685 0.00008 -0.00680 0.00000 -0.00680 -10.25365 X68 -2.47088 -0.00009 0.01365 0.00000 0.01365 -2.45723 Y68 16.91759 0.00006 0.05423 0.00000 0.05423 16.97182 Z68 7.79754 -0.00005 -0.00583 0.00000 -0.00583 7.79171 X69 4.08150 -0.00006 -0.00404 0.00000 -0.00404 4.07747 Y69 12.68917 0.00002 0.03581 0.00000 0.03581 12.72497 Z69 10.03931 0.00002 0.00855 0.00000 0.00855 10.04786 X70 -1.86844 -0.00005 -0.02038 0.00000 -0.02038 -1.88882 Y70 14.96062 0.00003 -0.06021 0.00000 -0.06021 14.90042 Z70 -15.77919 0.00003 0.00417 0.00000 0.00417 -15.77502 X71 0.31731 0.00002 0.00671 0.00000 0.00671 0.32402 Y71 15.28326 0.00000 0.05404 0.00000 0.05404 15.33730 Z71 11.13474 0.00004 0.00032 0.00000 0.00032 11.13506 X72 -5.62156 0.00001 -0.00839 0.00000 -0.00839 -5.62995 Y72 17.57117 0.00001 -0.04129 0.00000 -0.04129 17.52989 Z72 -14.68368 -0.00003 -0.00337 0.00000 -0.00337 -14.68705 X73 -0.16526 0.00007 0.05429 0.00000 0.05429 -0.11097 Y73 -4.80855 0.00038 0.02756 0.00000 0.02756 -4.78099 Z73 1.50771 0.00030 -0.00444 0.00000 -0.00444 1.50326 X74 0.57594 0.00004 0.05346 0.00000 0.05346 0.62941 Y74 -4.76269 0.00007 0.02462 0.00000 0.02462 -4.73807 Z74 3.42271 0.00000 -0.00242 0.00000 -0.00242 3.42029 X75 -0.60505 -0.00010 0.05646 0.00000 0.05646 -0.54859 Y75 -2.53052 -0.00041 0.03004 0.00000 0.03004 -2.50048 Z75 0.24791 -0.00041 -0.00098 0.00000 -0.00098 0.24694 X76 -0.64360 -0.00016 0.05244 0.00000 0.05244 -0.59116 Y76 -7.14304 -0.00007 0.02917 0.00000 0.02917 -7.11387 Z76 0.37577 -0.00046 -0.01088 0.00000 -0.01088 0.36489 X77 -1.58372 0.00018 0.06180 0.00000 0.06180 -1.52192 Y77 -2.59207 0.00013 0.03359 0.00000 0.03359 -2.55849 Z77 -2.31353 0.00048 -0.00490 0.00000 -0.00490 -2.31843 X78 -0.12099 0.00002 0.05407 0.00000 0.05407 -0.06692 Y78 -0.16964 0.00075 0.02847 0.00000 0.02847 -0.14118 Z78 1.37575 0.00013 0.00706 0.00000 0.00706 1.38281 X79 -0.18878 0.00005 0.04674 0.00000 0.04674 -0.14204 Y79 -9.44773 0.00005 0.02625 0.00000 0.02625 -9.42147 Z79 1.62908 0.00036 -0.01391 0.00000 -0.01391 1.61518 X80 -1.62990 0.00016 0.05826 0.00000 0.05826 -1.57164 Y80 -7.20460 0.00054 0.03334 0.00000 0.03334 -7.17125 Z80 -2.18279 0.00050 -0.01437 0.00000 -0.01437 -2.19716 X81 -2.06735 -0.00004 0.06359 0.00000 0.06359 -2.00376 Y81 -4.92701 -0.00033 0.03539 0.00000 0.03539 -4.89163 Z81 -3.44212 -0.00026 -0.01213 0.00000 -0.01213 -3.45425 X82 -2.00689 -0.00005 0.06290 0.00000 0.06290 -1.94399 Y82 -0.28796 0.00010 0.03549 0.00000 0.03549 -0.25247 Z82 -3.57734 -0.00022 -0.00162 0.00000 -0.00162 -3.57896 X83 -2.10770 0.00001 0.05742 0.00000 0.05742 -2.05028 Y83 -9.56568 -0.00081 0.03529 0.00000 0.03529 -9.53039 Z83 -3.31203 -0.00018 -0.02051 0.00000 -0.02051 -3.33254 X84 -0.65951 -0.00012 0.04477 0.00000 0.04477 -0.61473 Y84 -11.75381 0.00010 0.02816 0.00000 0.02816 -11.72565 Z84 0.49209 -0.00024 -0.01986 0.00000 -0.01986 0.47223 X85 0.55877 0.00003 0.04492 0.00000 0.04492 0.60368 Y85 -9.40411 0.00014 0.02284 0.00000 0.02284 -9.38128 Z85 3.54217 -0.00010 -0.01235 0.00000 -0.01235 3.52981 X86 -0.55133 0.00005 0.05237 0.00000 0.05237 -0.49896 Y86 2.08019 -0.00063 0.03060 0.00000 0.03060 2.11079 Z86 0.11197 -0.00002 0.01156 0.00000 0.01156 0.12353 X87 0.61249 0.00006 0.05252 0.00000 0.05252 0.66501 Y87 -0.12132 0.00000 0.02581 0.00000 0.02581 -0.09551 Z87 3.29364 0.00008 0.00971 0.00000 0.00971 3.30335 X88 -2.80245 0.00001 0.06810 0.00000 0.06810 -2.73435 Y88 -4.97330 -0.00005 0.03832 0.00000 0.03832 -4.93498 Z88 -5.35954 -0.00008 -0.01505 0.00000 -0.01505 -5.37458 X89 -1.65534 0.00005 0.05051 0.00000 0.05051 -1.60482 Y89 -11.81488 0.00070 0.03299 0.00000 0.03299 -11.78190 Z89 -2.05775 0.00015 -0.02275 0.00000 -0.02275 -2.08051 X90 -2.85085 0.00002 0.06226 0.00000 0.06226 -2.78859 Y90 -9.61377 0.00001 0.03890 0.00000 0.03890 -9.57487 Z90 -5.22668 -0.00002 -0.02294 0.00000 -0.02294 -5.24963 X91 -0.19230 0.00009 0.03911 0.00000 0.03911 -0.15320 Y91 -14.09897 -0.00013 0.02508 0.00000 0.02508 -14.07389 Z91 1.74784 0.00016 -0.02342 0.00000 -0.02342 1.72442 X92 -1.52069 0.00011 0.05770 0.00000 0.05770 -1.46299 Y92 2.01902 -0.00014 0.03381 0.00000 0.03381 2.05282 Z92 -2.44798 0.00010 0.00706 0.00000 0.00706 -2.44092 X93 -0.06884 -0.00002 0.04556 0.00000 0.04556 -0.02328 Y93 4.48222 0.00082 0.02894 0.00000 0.02894 4.51115 Z93 1.24613 -0.00007 0.02147 0.00000 0.02147 1.26759 X94 -2.73588 -0.00001 0.06687 0.00000 0.06687 -2.66901 Y94 -0.33210 -0.00011 0.03800 0.00000 0.03800 -0.29410 Z94 -5.49726 -0.00011 -0.00482 0.00000 -0.00482 -5.50208 X95 -2.13497 0.00002 0.04938 0.00000 0.04938 -2.08559 Y95 -14.21668 -0.00088 0.03524 0.00000 0.03524 -14.18144 Z95 -3.19218 -0.00002 -0.02839 0.00000 -0.02839 -3.22058 X96 -1.93801 0.00000 0.05526 0.00000 0.05526 -1.88274 Y96 4.36445 0.00015 0.03596 0.00000 0.03596 4.40041 Z96 -3.72108 -0.00010 0.01186 0.00000 0.01186 -3.70922 X97 -0.50382 0.00022 0.04423 0.00000 0.04423 -0.45959 Y97 6.66689 -0.00036 0.03118 0.00000 0.03118 6.69806 Z97 -0.03945 0.00067 0.02640 0.00000 0.02640 -0.01306 X98 -0.67621 0.00005 0.03899 0.00000 0.03899 -0.63722 Y98 -16.33892 -0.00006 0.02745 0.00000 0.02745 -16.31147 Z98 0.58738 0.00014 -0.02905 0.00000 -0.02905 0.55833 X99 0.55855 -0.00002 0.03506 0.00000 0.03506 0.59360 Y99 -14.05049 0.00016 0.02124 0.00000 0.02124 -14.02925 Z99 3.65806 -0.00015 -0.02193 0.00000 -0.02193 3.63613 X100 0.65012 0.00009 0.04115 0.00000 0.04115 0.69127 Y100 4.52622 0.00000 0.02610 0.00000 0.02610 4.55232 Z100 3.16775 0.00015 0.02487 0.00000 0.02487 3.19262 X101 -1.44807 -0.00006 0.04997 0.00000 0.04997 -1.39810 Y101 6.60626 0.00001 0.03470 0.00000 0.03470 6.64096 Z101 -2.56440 -0.00043 0.02156 0.00000 0.02156 -2.54284 X102 -1.66527 -0.00009 0.04376 0.00000 0.04376 -1.62151 Y102 -16.39880 0.00038 0.03270 0.00000 0.03270 -16.36610 Z102 -1.91931 -0.00041 -0.03121 0.00000 -0.03121 -1.95052 X103 -2.88535 0.00003 0.05351 0.00000 0.05351 -2.83184 Y103 -14.25982 0.00003 0.03940 0.00000 0.03940 -14.22042 Z103 -5.10256 0.00005 -0.03011 0.00000 -0.03011 -5.13267 X104 -2.66073 -0.00002 0.05816 0.00000 0.05816 -2.60257 Y104 4.31591 -0.00013 0.03846 0.00000 0.03846 4.35437 Z104 -5.64144 -0.00014 0.00863 0.00000 0.00863 -5.63282 X105 -0.14303 0.00009 0.03902 0.00000 0.03902 -0.10401 Y105 8.47897 0.00023 0.02998 0.00000 0.02998 8.50896 Z105 0.85042 0.00004 0.03422 0.00000 0.03422 0.88463 X106 -0.31493 -0.00002 0.03450 0.00000 0.03450 -0.28042 Y106 -18.10436 -0.00003 0.02511 0.00000 0.02511 -18.07926 Z106 1.56693 -0.00014 -0.03175 0.00000 -0.03175 1.53519 X107 -1.77037 0.00006 0.04877 0.00000 0.04877 -1.72159 Y107 8.37605 0.00002 0.03670 0.00000 0.03670 8.41275 Z107 -3.55001 0.00007 0.02587 0.00000 0.02587 -3.52414 X108 -2.03993 -0.00001 0.04327 0.00000 0.04327 -1.99666 Y108 -18.20865 -0.00023 0.03451 0.00000 0.03451 -18.17414 Z108 -2.80691 -0.00002 -0.03509 0.00000 -0.03509 -2.84201 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.082393 0.001800 NO RMS Displacement 0.032805 0.001200 NO Predicted change in Energy=-4.604639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.877139 4.208088 -1.943820 2 1 0 3.070708 5.199711 -2.345226 3 6 0 1.557100 3.813355 -1.720697 4 6 0 3.956072 3.366224 -1.666574 5 6 0 1.299754 2.489858 -1.184604 6 6 0 0.463171 4.656185 -1.997415 7 6 0 5.290621 3.756838 -1.886491 8 6 0 3.697320 2.042623 -1.131499 9 6 0 2.377376 1.646946 -0.906906 10 6 0 -0.033285 2.095610 -0.959204 11 6 0 4.787864 1.196830 -0.852179 12 6 0 6.353410 2.916382 -1.606690 13 1 0 5.486792 4.748287 -2.287235 14 6 0 -0.841457 4.256297 -1.773203 15 1 0 0.654326 5.648149 -2.399450 16 1 0 2.183272 0.657234 -0.502192 17 6 0 6.093944 1.595194 -1.073352 18 1 0 4.593619 0.206553 -0.448770 19 6 0 7.710717 3.305303 -1.823961 20 6 0 -1.096319 2.935360 -1.238056 21 6 0 -1.958119 5.103377 -2.052393 22 1 0 -0.227240 1.106307 -0.552940 23 6 0 7.204789 0.742994 -0.788169 24 6 0 -2.451756 2.541366 -1.014762 25 6 0 -3.231331 4.685097 -1.824845 26 6 0 8.736120 2.459350 -1.536638 27 1 0 7.905364 4.295971 -2.224960 28 1 0 -1.765759 6.094514 -2.453503 29 6 0 -3.482933 3.383405 -1.298578 30 6 0 8.479914 1.159186 -1.010248 31 1 0 7.008249 -0.246132 -0.385632 32 1 0 -2.631969 1.547937 -0.612233 33 1 0 -4.068694 5.340233 -2.042741 34 1 0 9.761897 2.770635 -1.707302 35 1 0 -4.509408 3.072168 -1.128700 36 1 0 9.312195 0.499967 -0.784820 37 6 0 -5.603464 0.125662 -0.318537 38 1 0 -4.896033 0.719388 -0.891447 39 6 0 -5.821866 0.432913 1.026858 40 6 0 -6.274591 -0.920230 -0.956660 41 6 0 -6.772989 -0.360220 1.782996 42 6 0 -5.151628 1.488433 1.677773 43 6 0 -6.061228 -1.231040 -2.313709 44 6 0 -7.227266 -1.710721 -0.200598 45 6 0 -7.443697 -1.405000 1.144310 46 6 0 -6.988304 -0.048239 3.139145 47 6 0 -7.903215 -2.759909 -0.852129 48 6 0 -6.734556 -2.263601 -2.941146 49 1 0 -5.349695 -0.636604 -2.881001 50 6 0 -5.373221 1.780858 3.012403 51 1 0 -4.444940 2.092851 1.114404 52 1 0 -8.156378 -1.998124 1.711388 53 6 0 -7.685543 -3.052898 -2.186496 54 1 0 -8.617071 -3.353586 -0.286848 55 6 0 -6.526783 -2.581998 -4.318440 56 6 0 -6.320809 0.988040 3.767091 57 6 0 -4.696235 2.849101 3.677317 58 1 0 -7.700231 -0.643076 3.705538 59 6 0 -8.370188 -4.113505 -2.855171 60 6 0 -6.532451 1.309136 5.142916 61 6 0 -4.931165 3.116390 4.989519 62 6 0 -7.203220 -3.601131 -4.911606 63 1 0 -5.814510 -1.987750 -4.883039 64 1 0 -3.988296 3.444374 3.107790 65 6 0 -5.862914 2.334638 5.733510 66 6 0 -8.139142 -4.378608 -4.168655 67 1 0 -9.082839 -4.705473 -2.288209 68 1 0 -7.242480 0.712898 5.708377 69 1 0 -4.409568 3.931103 5.481375 70 1 0 -7.035199 -3.830441 -5.959199 71 1 0 -6.034036 2.566525 6.779891 72 1 0 -8.667575 -5.187381 -4.662676 73 6 0 4.045944 -1.344814 2.039906 74 1 0 4.158407 -0.606561 2.830762 75 6 0 2.772235 -1.598145 1.524673 76 6 0 5.179081 -2.010174 1.565816 77 6 0 2.623449 -2.577700 0.462849 78 6 0 1.625344 -0.930186 1.997381 79 6 0 6.467610 -1.754912 2.075643 80 6 0 5.029517 -2.992474 0.507057 81 6 0 3.756689 -3.243376 -0.009657 82 6 0 1.337544 -2.822052 -0.057419 83 6 0 6.176588 -3.658858 0.033982 84 6 0 7.586211 -2.414969 1.597968 85 1 0 6.581839 -1.014790 2.864243 86 6 0 0.366861 -1.183967 1.479428 87 1 0 1.735828 -0.195078 2.791666 88 1 0 3.645117 -3.977590 -0.804095 89 6 0 7.435637 -3.399979 0.545701 90 1 0 6.065100 -4.396262 -0.757325 91 6 0 8.897014 -2.156985 2.106017 92 6 0 0.218842 -2.158844 0.416197 93 6 0 -0.801612 -0.513603 1.957577 94 1 0 1.225414 -3.553965 -0.854324 95 6 0 8.603426 -4.071940 0.070534 96 6 0 -1.088859 -2.399870 -0.108116 97 6 0 -2.027350 -0.779494 1.429657 98 6 0 9.979063 -2.821080 1.619642 99 1 0 9.008896 -1.416521 2.892994 100 1 0 -0.690016 0.213589 2.757515 101 6 0 -2.172393 -1.735157 0.378294 102 6 0 9.829830 -3.794519 0.587714 103 1 0 8.488623 -4.811705 -0.716708 104 1 0 -1.198283 -3.129767 -0.906323 105 1 0 -2.907791 -0.268545 1.807978 106 1 0 10.967948 -2.615632 2.016981 107 1 0 -3.160837 -1.925026 -0.027869 108 1 0 10.707437 -4.313442 0.216368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0495932 0.0164774 0.0154485 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8333.4231511417 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21122811 A.U. after 11 cycles Convg = 0.6765D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000256701 -0.000095273 -0.000022857 2 1 0.000071762 -0.000053089 -0.000002177 3 6 -0.000529317 -0.000177031 0.000007519 4 6 -0.000518317 0.000180551 0.000019123 5 6 0.000534591 -0.000141627 -0.000021685 6 6 0.000231835 0.000334482 -0.000010557 7 6 0.000116802 -0.000528533 -0.000015350 8 6 0.000571157 0.000176727 -0.000030492 9 6 -0.000320509 0.000134452 0.000037711 10 6 -0.000180361 0.000531932 0.000030809 11 6 -0.000317437 -0.000293439 0.000030416 12 6 -0.000115112 0.000396615 0.000012605 13 1 0.000109536 -0.000007537 -0.000003265 14 6 -0.000152066 -0.000364358 -0.000021891 15 1 0.000052782 -0.000100570 -0.000004458 16 1 -0.000031720 0.000036395 -0.000018455 17 6 0.000192547 0.000321469 -0.000035108 18 1 -0.000002962 0.000098432 -0.000015816 19 6 -0.000058854 -0.000613367 -0.000007393 20 6 0.000096505 -0.000304495 0.000018677 21 6 0.000089787 0.000365897 -0.000000532 22 1 -0.000049139 -0.000015607 -0.000028859 23 6 -0.000157920 -0.000356628 0.000003320 24 6 -0.000078988 0.000543302 -0.000011446 25 6 0.000442976 -0.000123795 -0.000055791 26 6 0.000497478 0.000204703 0.000023814 27 1 0.000119785 -0.000006003 -0.000008512 28 1 0.000055498 -0.000114719 -0.000000250 29 6 -0.000407083 -0.000324431 0.000021302 30 6 -0.000401741 0.000067933 0.000018576 31 1 -0.000009936 0.000121122 -0.000010014 32 1 -0.000064295 0.000036723 0.000025216 33 1 -0.000031816 0.000032865 -0.000017459 34 1 -0.000004234 -0.000110091 0.000007909 35 1 0.000149142 0.000071922 -0.000036165 36 1 -0.000012099 -0.000071609 0.000029502 37 6 0.000188549 -0.000134005 -0.000110856 38 1 0.000001245 -0.000148784 -0.000055436 39 6 -0.000449921 0.000265960 -0.000067882 40 6 -0.000263566 0.000160221 0.000214242 41 6 0.000329713 -0.000212121 -0.000287628 42 6 0.000342795 -0.000186756 0.000375955 43 6 0.000042895 -0.000028941 -0.000266311 44 6 0.000425176 -0.000278077 0.000074589 45 6 -0.000178825 0.000110979 0.000032468 46 6 0.000014316 -0.000009372 0.000471195 47 6 -0.000263546 0.000155084 -0.000443691 48 6 0.000010454 -0.000015718 0.000321249 49 1 0.000159892 -0.000152711 0.000018432 50 6 -0.000111946 0.000041203 -0.000370075 51 1 -0.000096134 -0.000106549 -0.000063191 52 1 -0.000145217 0.000110879 0.000041002 53 6 0.000136113 -0.000078386 0.000389581 54 1 -0.000103718 0.000084075 0.000080246 55 6 -0.000065889 0.000024685 -0.000250827 56 6 -0.000077011 0.000026801 -0.000446291 57 6 0.000151819 -0.000082682 0.000393122 58 1 -0.000158754 0.000115566 0.000013113 59 6 -0.000174471 0.000090036 -0.000584349 60 6 0.000154860 -0.000079281 0.000485625 61 6 0.000328916 -0.000204002 -0.000335683 62 6 0.000462602 -0.000307050 -0.000057442 63 1 0.000199354 -0.000169771 0.000029102 64 1 0.000006758 -0.000047519 -0.000094238 65 6 -0.000551656 0.000338975 -0.000062350 66 6 -0.000404841 0.000254351 0.000520831 67 1 -0.000087540 0.000077317 0.000074118 68 1 -0.000178456 0.000131826 -0.000001382 69 1 0.000002575 -0.000007433 0.000071297 70 1 -0.000053873 0.000043600 0.000114280 71 1 0.000017271 -0.000009787 -0.000014175 72 1 -0.000097091 0.000069984 -0.000119487 73 6 -0.000039374 0.000037083 0.000180445 74 1 -0.000214505 -0.000071512 -0.000526606 75 6 -0.000066922 -0.000380104 -0.000394172 76 6 -0.000094456 0.000052623 -0.000329363 77 6 0.000171584 -0.000016611 0.000595556 78 6 -0.000070326 0.000401216 0.000076484 79 6 -0.000020884 -0.000192719 0.000178414 80 6 0.000153190 0.000395867 0.000591616 81 6 0.000025181 0.000022660 -0.000085660 82 6 0.000031096 0.000500878 -0.000020933 83 6 0.000069299 -0.000453035 -0.000010080 84 6 -0.000088528 0.000295180 -0.000100876 85 1 -0.000107920 0.000026899 -0.000343971 86 6 -0.000034039 -0.000580912 -0.000182990 87 1 -0.000222065 -0.000143968 -0.000567906 88 1 0.000150725 0.000070440 0.000295604 89 6 0.000091174 0.000611874 0.000268243 90 1 0.000080015 0.000094749 0.000139480 91 6 0.000050565 -0.000218913 -0.000019463 92 6 0.000099272 -0.000259776 0.000287710 93 6 -0.000054773 0.000402812 -0.000086245 94 1 0.000200816 0.000029037 0.000435050 95 6 0.000046687 -0.000664612 0.000069054 96 6 0.000229887 0.001006381 0.000270706 97 6 -0.000076451 -0.000159122 0.000033542 98 6 0.000037613 0.000074903 0.000214253 99 1 -0.000000550 0.000101880 -0.000097796 100 1 -0.000108077 -0.000166511 -0.000417714 101 6 -0.000099325 -0.000626342 -0.000338270 102 6 -0.000024884 0.000301223 -0.000310242 103 1 0.000028441 0.000066694 0.000056869 104 1 0.000259240 0.000047978 0.000549158 105 1 -0.000098849 -0.000167284 -0.000378558 106 1 -0.000003379 -0.000030352 -0.000103634 107 1 0.000033088 0.000073016 0.000056101 108 1 0.000009608 -0.000177531 0.000019077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006381 RMS 0.000237513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 23 24 Eigenvalues --- -0.00006 -0.00004 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00006 0.00013 0.00016 0.00036 Eigenvalues --- 0.00043 0.00049 0.00062 0.00083 0.00100 Eigenvalues --- 0.00124 0.00147 0.00204 0.00299 0.00299 Eigenvalues --- 0.00301 0.00324 0.00325 0.00336 0.00404 Eigenvalues --- 0.00405 0.00406 0.00912 0.00912 0.00917 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01237 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01437 0.01504 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01611 0.02469 0.02507 Eigenvalues --- 0.02525 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02823 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03765 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04074 0.04592 0.04598 0.04613 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05872 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06086 0.06691 0.06808 0.06810 Eigenvalues --- 0.06814 0.06817 0.06820 0.06948 0.06959 Eigenvalues --- 0.06964 0.07100 0.07104 0.07117 0.07553 Eigenvalues --- 0.07582 0.07635 0.07662 0.07670 0.07676 Eigenvalues --- 0.08552 0.08555 0.08556 0.09451 0.09459 Eigenvalues --- 0.09477 0.09792 0.09878 0.10094 0.10171 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11234 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11389 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12180 0.12232 Eigenvalues --- 0.12324 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14331 0.14694 0.14764 0.14944 Eigenvalues --- 0.14945 0.14950 0.15038 0.17039 0.17042 Eigenvalues --- 0.17045 0.21264 0.21267 0.21271 0.22194 Eigenvalues --- 0.22287 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28432 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33169 0.33814 0.33837 Eigenvalues --- 0.33843 0.33961 0.34023 0.34334 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37385 0.37694 Eigenvalues --- 0.37695 0.37697 0.37756 0.39048 0.40049 Eigenvalues --- 0.40690 0.40829 0.43045 0.43047 0.43048 Eigenvalues --- 0.45323 0.45373 0.45546 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54781 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58579 0.63048 0.63052 Eigenvalues --- 0.63068 0.67309 0.67329 0.67389 0.71256 Eigenvalues --- 0.71302 0.71403 0.71854 0.71880 0.71898 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81800 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06031 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21487 1.21592 1.21618 Eigenvalues --- 1.21628 1.21638 1.21650 1.27472 1.27601 Eigenvalues --- 1.28018 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39017 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49847 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56432 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72682 1.72688 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-2.03650338D-04 EMin=-6.19343342D-05 Quartic linear search produced a step of -0.11667. Maximum step size ( 0.491) exceeded in Quadratic search. -- Step size scaled by 0.507 TrRot= 0.000120 -0.000013 0.000498 0.212330 0.000139 -0.212278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 11.97817 0.00026 0.00591 -0.00804 -0.00220 11.97597 Y1 -0.89975 -0.00010 0.00350 -0.02726 -0.02320 -0.92295 Z1 -1.72986 -0.00002 -0.00060 0.00973 0.00802 -1.72183 X2 14.03188 0.00007 0.00593 -0.00816 -0.00229 14.02959 Y2 -0.94975 -0.00005 0.00284 -0.03390 -0.03040 -0.98015 Z2 -1.70900 0.00000 -0.00081 0.02180 0.01960 -1.68940 X3 10.75509 -0.00053 0.00656 -0.00079 0.00557 10.76066 Y3 1.43603 -0.00018 0.00396 -0.02311 -0.01866 1.41737 Z3 -1.80047 0.00001 -0.00074 0.00453 0.00278 -1.79769 X4 10.64040 -0.00052 0.00523 -0.01551 -0.01022 10.63019 Y4 -3.17372 0.00018 0.00387 -0.02315 -0.01879 -3.19251 Z4 -1.68556 0.00002 -0.00025 0.00084 -0.00027 -1.68583 X5 8.01408 0.00053 0.00651 -0.00025 0.00605 8.02014 Y5 1.50089 -0.00014 0.00478 -0.01360 -0.00848 1.49241 Z5 -1.82756 -0.00002 -0.00046 -0.00982 -0.01092 -1.83848 X6 12.08979 0.00023 0.00725 0.00713 0.01406 12.10385 Y6 3.73824 0.00033 0.00358 -0.02723 -0.02309 3.71515 Z6 -1.84526 -0.00001 -0.00107 0.01301 0.01069 -1.83457 X7 11.85829 0.00012 0.00459 -0.02303 -0.01825 11.84004 Y7 -5.53778 -0.00053 0.00343 -0.02770 -0.02372 -5.56150 Z7 -1.61020 -0.00002 -0.00028 0.00926 0.00803 -1.60217 X8 7.89954 0.00057 0.00519 -0.01493 -0.00969 7.88985 Y8 -3.10629 0.00018 0.00470 -0.01391 -0.00887 -3.11516 Z8 -1.71469 -0.00003 0.00020 -0.01677 -0.01706 -1.73175 X9 6.67381 -0.00032 0.00585 -0.00774 -0.00198 6.67183 Y9 -0.77096 0.00013 0.00515 -0.00964 -0.00421 -0.77517 Z9 -1.78339 0.00004 0.00002 -0.02131 -0.02168 -1.80507 X10 6.78644 -0.00018 0.00720 0.00731 0.01417 6.80061 Y10 3.86108 0.00053 0.00521 -0.00879 -0.00330 3.85778 Z10 -1.89567 0.00003 -0.00077 -0.01141 -0.01271 -1.90838 X11 6.55688 -0.00032 0.00454 -0.02267 -0.01796 6.53893 Y11 -5.40310 -0.00029 0.00504 -0.01009 -0.00477 -5.40787 Z11 -1.66790 0.00003 0.00070 -0.02773 -0.02727 -1.69517 X12 10.51645 -0.00012 0.00398 -0.03047 -0.02618 10.49027 Y12 -7.78118 0.00040 0.00377 -0.02333 -0.01908 -7.80026 Z12 -1.56269 0.00001 0.00003 0.00125 0.00058 -1.56211 X13 13.91199 0.00011 0.00463 -0.02308 -0.01825 13.89374 Y13 -5.59267 -0.00001 0.00279 -0.03415 -0.03070 -5.62337 Z13 -1.58795 0.00000 -0.00063 0.02360 0.02174 -1.56620 X14 10.86150 -0.00015 0.00789 0.01483 0.02227 10.88377 Y14 6.04369 -0.00036 0.00402 -0.02315 -0.01863 6.02506 Z14 -1.91545 -0.00002 -0.00128 0.00969 0.00725 -1.90819 X15 14.14385 0.00005 0.00727 0.00695 0.01391 14.15775 Y15 3.69284 -0.00010 0.00292 -0.03457 -0.03098 3.66186 Z15 -1.82561 0.00000 -0.00116 0.02242 0.01972 -1.80589 X16 4.62086 -0.00003 0.00583 -0.00757 -0.00183 4.61903 Y16 -0.71929 0.00004 0.00583 -0.00318 0.00282 -0.71648 Z16 -1.79719 -0.00002 0.00029 -0.03391 -0.03374 -1.83092 X17 7.78079 0.00019 0.00393 -0.03013 -0.02590 7.75488 Y17 -7.71168 0.00032 0.00459 -0.01409 -0.00916 -7.72085 Z17 -1.59327 -0.00004 0.00065 -0.01889 -0.01857 -1.61185 X18 4.50386 0.00000 0.00452 -0.02234 -0.01766 4.48620 Y18 -5.35137 0.00010 0.00566 -0.00303 0.00280 -5.34857 Z18 -1.68440 -0.00002 0.00112 -0.04285 -0.04168 -1.72609 X19 11.73612 -0.00006 0.00339 -0.03885 -0.03502 11.70111 Y19 -10.18811 -0.00061 0.00335 -0.02817 -0.02427 -10.21238 Z19 -1.48073 -0.00001 -0.00019 0.01305 0.01206 -1.46867 X20 8.12631 0.00010 0.00786 0.01489 0.02229 8.14860 Y20 6.10473 -0.00030 0.00482 -0.01308 -0.00791 6.09682 Z20 -1.94205 0.00002 -0.00113 -0.00133 -0.00325 -1.94530 X21 12.19872 0.00009 0.00855 0.02401 0.03198 12.23070 Y21 8.38955 0.00037 0.00367 -0.02781 -0.02358 8.36597 Z21 -1.96474 0.00000 -0.00156 0.01674 0.01376 -1.95098 X22 4.73314 -0.00005 0.00717 0.00735 0.01418 4.74731 Y22 3.91264 -0.00002 0.00592 -0.00245 0.00364 3.91628 Z22 -1.90645 -0.00003 -0.00064 -0.02141 -0.02232 -1.92877 X23 6.42877 -0.00016 0.00333 -0.03842 -0.03466 6.39410 Y23 -10.04824 -0.00036 0.00489 -0.01001 -0.00485 -10.05308 Z23 -1.53790 0.00000 0.00105 -0.02755 -0.02659 -1.56448 X24 6.89412 -0.00008 0.00853 0.02356 0.03150 6.92562 Y24 8.50667 0.00054 0.00521 -0.00780 -0.00230 8.50437 Z24 -2.01678 -0.00001 -0.00135 -0.00227 -0.00432 -2.02109 X25 10.94543 0.00044 0.00914 0.03254 0.04098 10.98641 Y25 10.63066 -0.00012 0.00408 -0.02328 -0.01870 10.61196 Z25 -2.03762 -0.00006 -0.00171 0.01352 0.01050 -2.02713 X26 10.36858 0.00050 0.00283 -0.04640 -0.04300 10.32558 Y26 -12.36351 0.00020 0.00367 -0.02348 -0.01933 -12.38284 Z26 -1.42912 0.00002 0.00007 0.00629 0.00581 -1.42331 X27 13.78821 0.00012 0.00343 -0.03884 -0.03496 13.75325 Y27 -10.24042 -0.00001 0.00277 -0.03508 -0.03166 -10.27208 Z27 -1.45968 -0.00001 -0.00060 0.02837 0.02670 -1.43298 X28 14.25104 0.00006 0.00856 0.02378 0.03177 14.28281 Y28 8.34165 -0.00011 0.00304 -0.03616 -0.03245 8.30921 Z28 -1.94388 0.00000 -0.00161 0.02446 0.02115 -1.92273 X29 8.25073 -0.00041 0.00912 0.03242 0.04082 8.29155 Y29 10.69163 -0.00032 0.00487 -0.01327 -0.00805 10.68359 Z29 -2.06579 0.00002 -0.00156 0.00434 0.00184 -2.06396 X30 7.67510 -0.00040 0.00282 -0.04660 -0.04322 7.63187 Y30 -12.29347 0.00007 0.00447 -0.01433 -0.00951 -12.30299 Z30 -1.45665 0.00002 0.00071 -0.01449 -0.01395 -1.47060 X31 4.37769 -0.00001 0.00331 -0.03799 -0.03426 4.34342 Y31 -9.99188 0.00012 0.00546 -0.00224 0.00338 -9.98850 Z31 -1.55543 -0.00001 0.00161 -0.04445 -0.04263 -1.59807 X32 4.84036 -0.00006 0.00850 0.02347 0.03136 4.87172 Y32 8.53124 0.00004 0.00582 0.00065 0.00665 8.53789 Z32 -2.03507 0.00003 -0.00135 -0.00862 -0.01038 -2.04546 X33 11.98866 -0.00003 0.00961 0.03888 0.04769 12.03635 Y33 12.39600 0.00003 0.00384 -0.02671 -0.02232 12.37368 Z33 -2.07553 -0.00002 -0.00191 0.01833 0.01491 -2.06062 X34 11.32491 0.00000 0.00237 -0.05317 -0.05013 11.27479 Y34 -14.17709 -0.00011 0.00336 -0.02696 -0.02307 -14.20016 Z34 -1.36630 0.00001 -0.00017 0.01633 0.01554 -1.35076 X35 7.29485 0.00015 0.00961 0.04058 0.04937 7.34422 Y35 12.50651 0.00007 0.00518 -0.00909 -0.00361 12.50290 Z35 -2.13006 -0.00004 -0.00155 0.00211 -0.00031 -2.13037 X36 6.61796 -0.00001 0.00239 -0.05292 -0.04988 6.56808 Y36 -14.05052 -0.00007 0.00468 -0.01093 -0.00596 -14.05648 Z36 -1.40914 0.00003 0.00093 -0.01960 -0.01865 -1.42779 X37 1.31569 0.00019 0.00008 -0.02923 -0.03014 1.28555 Y37 13.61387 -0.00013 -0.00032 -0.03813 -0.03848 13.57539 Z37 -2.93341 -0.00011 -0.00073 -0.00068 -0.00148 -2.93489 X38 2.95466 0.00000 0.00049 -0.04473 -0.04523 2.90943 Y38 12.47593 -0.00015 0.00048 -0.06374 -0.06323 12.41270 Z38 -3.42023 -0.00006 -0.00128 0.00211 0.00056 -3.41966 X39 0.82007 -0.00045 -0.00035 -0.01957 -0.02058 0.79949 Y39 14.14539 0.00027 -0.00182 -0.01879 -0.02060 14.12479 Z39 -0.39505 -0.00007 -0.00048 -0.00222 -0.00273 -0.39778 X40 -0.22652 -0.00026 0.00010 -0.02088 -0.02208 -0.24860 Y40 14.51551 0.00016 0.00035 -0.02633 -0.02615 14.48936 Z40 -4.87702 0.00021 -0.00042 -0.00211 -0.00243 -4.87944 X41 -1.36456 0.00033 -0.00094 -0.00007 -0.00167 -1.36623 Y41 15.67669 -0.00021 -0.00283 0.01263 0.00972 15.68641 Z41 0.23834 -0.00029 0.00007 -0.00560 -0.00530 0.23304 X42 2.36947 0.00034 -0.00011 -0.02855 -0.02901 2.34047 Y42 13.24875 -0.00019 -0.00211 -0.03158 -0.03354 13.21521 Z42 1.57756 0.00038 -0.00079 -0.00042 -0.00142 1.57614 X43 0.26984 0.00004 0.00083 -0.03104 -0.03183 0.23801 Y43 13.99201 -0.00003 0.00216 -0.04565 -0.04371 13.94830 Z43 -7.43896 -0.00027 -0.00064 -0.00071 -0.00130 -7.44026 X44 -2.40698 0.00043 -0.00055 -0.00173 -0.00357 -2.41055 Y44 16.05055 -0.00028 -0.00073 0.00465 0.00365 16.05420 Z44 -4.24211 0.00007 0.00012 -0.00549 -0.00501 -4.24713 X45 -2.90432 -0.00018 -0.00106 0.00813 0.00610 -2.89822 Y45 16.57789 0.00011 -0.00234 0.02410 0.02155 16.59944 Z45 -1.70541 0.00003 0.00037 -0.00704 -0.00626 -1.71167 X46 -1.85881 0.00001 -0.00125 0.00886 0.00727 -1.85154 Y46 16.20418 -0.00001 -0.00416 0.03079 0.02660 16.23078 Z46 2.79926 0.00047 0.00029 -0.00676 -0.00619 2.79307 X47 -3.94668 -0.00026 -0.00051 0.00522 0.00311 -3.94357 Y47 16.95984 0.00016 -0.00005 0.01485 0.01440 16.97424 Z47 -6.21216 -0.00044 0.00039 -0.00700 -0.00608 -6.21823 X48 -1.25765 0.00001 0.00093 -0.02396 -0.02495 -1.28261 Y48 14.90223 -0.00002 0.00291 -0.03557 -0.03302 14.86921 Z48 -9.35482 0.00032 -0.00039 -0.00181 -0.00196 -9.35678 X49 1.90720 0.00016 0.00136 -0.04524 -0.04549 1.86171 Y49 12.84676 -0.00015 0.00299 -0.06926 -0.06641 12.78035 Z49 -7.91487 0.00002 -0.00103 0.00194 0.00077 -7.91410 X50 1.85506 -0.00011 -0.00030 -0.01948 -0.01982 1.83524 Y50 13.78123 0.00004 -0.00320 -0.01311 -0.01611 13.76513 Z50 4.08624 -0.00037 -0.00058 -0.00196 -0.00269 4.08355 X51 4.01985 -0.00010 0.00036 -0.04469 -0.04468 3.97517 Y51 12.11581 -0.00011 -0.00125 -0.05748 -0.05850 12.05730 Z51 1.11483 -0.00006 -0.00116 0.00114 -0.00042 1.11441 X52 -4.53960 -0.00015 -0.00150 0.02257 0.02010 -4.51950 Y52 17.72569 0.00011 -0.00309 0.04789 0.04451 17.77020 Z52 -1.22910 0.00004 0.00081 -0.00950 -0.00810 -1.23720 X53 -3.43456 0.00014 0.00019 -0.00545 -0.00718 -3.44174 Y53 16.43448 -0.00008 0.00170 -0.00503 -0.00378 16.43070 Z53 -8.72132 0.00039 0.00015 -0.00520 -0.00457 -8.72589 X54 -5.58197 -0.00010 -0.00101 0.01957 0.01695 -5.56502 Y54 18.10961 0.00008 -0.00088 0.03813 0.03678 18.14640 Z54 -5.73954 0.00008 0.00076 -0.00889 -0.00741 -5.74695 X55 -0.76153 -0.00007 0.00172 -0.03449 -0.03502 -0.79655 Y55 14.38631 0.00002 0.00484 -0.05534 -0.05090 14.33541 Z55 -11.95827 -0.00025 -0.00060 -0.00050 -0.00091 -11.95919 X56 -0.32696 -0.00008 -0.00093 -0.00047 -0.00142 -0.32838 Y56 15.30603 0.00003 -0.00432 0.01835 0.01414 15.32017 Z56 4.71781 -0.00045 -0.00002 -0.00537 -0.00529 4.71252 X57 3.41835 0.00015 0.00020 -0.02906 -0.02858 3.38977 Y57 12.87639 -0.00008 -0.00320 -0.02525 -0.02810 12.84828 Z57 6.09321 0.00039 -0.00095 0.00053 -0.00076 6.09245 X58 -3.49634 -0.00016 -0.00171 0.02322 0.02118 -3.47516 Y58 17.35001 0.00012 -0.00493 0.05455 0.04952 17.39953 Z58 3.27327 0.00001 0.00076 -0.00948 -0.00827 3.26500 X59 -4.98421 -0.00017 0.00024 0.00093 -0.00107 -4.98528 Y59 17.35597 0.00009 0.00244 0.00411 0.00596 17.36193 Z59 -10.73057 -0.00058 0.00042 -0.00684 -0.00575 -10.73632 X60 -0.81850 0.00015 -0.00110 0.00750 0.00670 -0.81180 Y60 15.82999 -0.00008 -0.00547 0.03574 0.03042 15.86041 Z60 7.32005 0.00049 0.00018 -0.00642 -0.00609 7.31396 X61 2.87275 0.00033 0.00006 -0.02082 -0.02017 2.85258 Y61 13.42520 -0.00020 -0.00424 -0.00771 -0.01156 13.41364 Z61 8.54316 -0.00034 -0.00073 -0.00110 -0.00212 8.54104 X62 -2.29127 0.00046 0.00175 -0.02751 -0.02831 -2.31958 Y62 15.30729 -0.00031 0.00552 -0.04562 -0.04063 15.26666 Z62 -13.80521 -0.00006 -0.00034 -0.00172 -0.00170 -13.80691 X63 0.87380 0.00020 0.00230 -0.04834 -0.04830 0.82550 Y63 13.23968 -0.00017 0.00575 -0.07852 -0.07311 13.16657 Z63 -12.42951 0.00003 -0.00102 0.00235 0.00133 -12.42818 X64 5.05772 0.00001 0.00070 -0.04367 -0.04269 5.01503 Y64 11.73806 -0.00005 -0.00228 -0.04900 -0.05087 11.68719 Z64 5.61347 -0.00009 -0.00141 0.00298 0.00104 5.61451 X65 0.72206 -0.00055 -0.00063 -0.00257 -0.00260 0.71946 Y65 14.92385 0.00034 -0.00544 0.02307 0.01792 14.94177 Z65 9.16600 -0.00006 -0.00017 -0.00453 -0.00474 9.16125 X66 -4.43505 -0.00040 0.00099 -0.00979 -0.01135 -4.44640 Y66 16.81506 0.00025 0.00426 -0.01558 -0.01195 16.80311 Z66 -13.18177 0.00052 0.00019 -0.00497 -0.00417 -13.18594 X67 -6.61741 -0.00009 -0.00032 0.01504 0.01248 -6.60492 Y67 18.50408 0.00008 0.00152 0.02700 0.02786 18.53194 Z67 -10.25365 0.00007 0.00079 -0.00880 -0.00716 -10.26081 X68 -2.45723 -0.00018 -0.00159 0.02155 0.02026 -2.43697 Y68 16.97182 0.00013 -0.00633 0.05928 0.05304 17.02486 Z68 7.79171 0.00000 0.00068 -0.00968 -0.00867 7.78304 X69 4.07747 0.00000 0.00047 -0.02857 -0.02726 4.05020 Y69 12.72497 -0.00001 -0.00418 -0.01691 -0.02059 12.70438 Z69 10.04786 0.00007 -0.00100 0.00093 -0.00049 10.04737 X70 -1.88882 -0.00005 0.00238 -0.03600 -0.03642 -1.92523 Y70 14.90042 0.00004 0.00702 -0.06012 -0.05367 14.84675 Z70 -15.77502 0.00011 -0.00049 -0.00058 -0.00075 -15.77576 X71 0.32402 0.00002 -0.00078 0.00387 0.00392 0.32795 Y71 15.33730 -0.00001 -0.00631 0.03566 0.02968 15.36698 Z71 11.13506 -0.00001 -0.00004 -0.00549 -0.00552 11.12954 X72 -5.62995 -0.00010 0.00098 -0.00447 -0.00628 -5.63623 Y72 17.52989 0.00007 0.00482 -0.00881 -0.00472 17.52516 Z72 -14.68705 -0.00012 0.00039 -0.00651 -0.00537 -14.69241 X73 -0.11097 -0.00004 -0.00633 -0.00501 -0.01077 -0.12174 Y73 -4.78099 0.00004 -0.00322 0.02310 0.01991 -4.76109 Z73 1.50326 0.00018 0.00052 0.01477 0.01594 1.51920 X74 0.62941 -0.00021 -0.00624 -0.01309 -0.01850 0.61091 Y74 -4.73807 -0.00007 -0.00287 0.01963 0.01688 -4.72119 Z74 3.42029 -0.00053 0.00028 0.01695 0.01778 3.43807 X75 -0.54859 -0.00007 -0.00659 -0.00489 -0.01120 -0.55979 Y75 -2.50048 -0.00038 -0.00351 0.02508 0.02154 -2.47894 Z75 0.24694 -0.00039 0.00011 0.01869 0.01945 0.26638 X76 -0.59116 -0.00009 -0.00612 0.00898 0.00340 -0.58776 Y76 -7.11387 0.00005 -0.00340 0.02516 0.02172 -7.09215 Z76 0.36489 -0.00033 0.00127 0.00621 0.00826 0.37315 X77 -1.52192 0.00017 -0.00721 0.00678 -0.00049 -1.52241 Y77 -2.55849 -0.00002 -0.00392 0.03000 0.02592 -2.53257 Z77 -2.31843 0.00060 0.00057 0.01553 0.01688 -2.30155 X78 -0.06692 -0.00007 -0.00631 -0.01356 -0.01955 -0.08647 Y78 -0.14118 0.00040 -0.00332 0.02340 0.02010 -0.12107 Z78 1.38281 0.00008 -0.00082 0.02483 0.02452 1.40732 X79 -0.14204 -0.00002 -0.00545 0.01896 0.01433 -0.12771 Y79 -9.42147 -0.00019 -0.00306 0.02320 0.02016 -9.40131 Z79 1.61518 0.00018 0.00162 -0.00081 0.00161 1.61678 X80 -1.57164 0.00015 -0.00680 0.01826 0.01165 -1.55999 Y80 -7.17125 0.00040 -0.00389 0.02965 0.02560 -7.14565 Z80 -2.19716 0.00059 0.00168 0.00311 0.00571 -2.19145 X81 -2.00376 0.00003 -0.00742 0.01551 0.00799 -1.99577 Y81 -4.89163 0.00002 -0.00413 0.03201 0.02766 -4.86397 Z81 -3.45425 -0.00009 0.00142 0.00811 0.01043 -3.44382 X82 -1.94399 0.00003 -0.00734 0.01083 0.00314 -1.94085 Y82 -0.25247 0.00050 -0.00414 0.03271 0.02835 -0.22412 Z82 -3.57896 -0.00002 0.00019 0.01847 0.01943 -3.55953 X83 -2.05028 0.00007 -0.00670 0.03256 0.02602 -2.02427 Y83 -9.53039 -0.00045 -0.00412 0.03134 0.02700 -9.50339 Z83 -3.33254 -0.00001 0.00239 -0.00691 -0.00346 -3.33600 X84 -0.61473 -0.00009 -0.00522 0.03842 0.03399 -0.58075 Y84 -11.72565 0.00030 -0.00329 0.02540 0.02208 -11.70357 Z84 0.47223 -0.00010 0.00232 -0.01189 -0.00865 0.46358 X85 0.60368 -0.00011 -0.00524 0.01472 0.01057 0.61425 Y85 -9.38128 0.00003 -0.00266 0.02048 0.01794 -9.36334 Z85 3.52981 -0.00034 0.00144 0.00092 0.00305 3.53287 X86 -0.49896 -0.00003 -0.00611 -0.00864 -0.01472 -0.51368 Y86 2.11079 -0.00058 -0.00357 0.02533 0.02173 2.13252 Z86 0.12353 -0.00018 -0.00135 0.02726 0.02642 0.14995 X87 0.66501 -0.00022 -0.00613 -0.02312 -0.02867 0.63634 Y87 -0.09551 -0.00014 -0.00301 0.01935 0.01645 -0.07906 Z87 3.30335 -0.00057 -0.00113 0.02704 0.02632 3.32967 X88 -2.73435 0.00015 -0.00795 0.02292 0.01462 -2.71973 Y88 -4.93498 0.00007 -0.00447 0.03564 0.03086 -4.90413 Z88 -5.37458 0.00030 0.00176 0.00559 0.00836 -5.36622 X89 -1.60482 0.00009 -0.00589 0.04352 0.03807 -1.56675 Y89 -11.78190 0.00061 -0.00385 0.02929 0.02529 -11.75661 Z89 -2.08051 0.00027 0.00265 -0.01461 -0.01090 -2.09140 X90 -2.78859 0.00008 -0.00726 0.03718 0.02982 -2.75877 Y90 -9.57487 0.00009 -0.00454 0.03513 0.03028 -9.54459 Z90 -5.24963 0.00014 0.00268 -0.00920 -0.00537 -5.25499 X91 -0.15320 0.00005 -0.00456 0.05778 0.05430 -0.09890 Y91 -14.07389 -0.00022 -0.00293 0.02331 0.02041 -14.05348 Z91 1.72442 -0.00002 0.00273 -0.02213 -0.01848 1.70594 X92 -1.46299 0.00010 -0.00673 0.00443 -0.00262 -1.46561 Y92 2.05282 -0.00026 -0.00394 0.03047 0.02637 2.07919 Z92 -2.44092 0.00029 -0.00082 0.02402 0.02383 -2.41708 X93 -0.02328 -0.00005 -0.00532 -0.01611 -0.02136 -0.04464 Y93 4.51115 0.00040 -0.00338 0.02378 0.02043 4.53158 Z93 1.26759 -0.00009 -0.00250 0.03208 0.02995 1.29754 X94 -2.66901 0.00020 -0.00780 0.02003 0.01162 -2.65739 Y94 -0.29410 0.00003 -0.00443 0.03601 0.03126 -0.26284 Z94 -5.50208 0.00044 0.00056 0.01607 0.01750 -5.48458 X95 -2.08559 0.00005 -0.00576 0.06170 0.05635 -2.02924 Y95 -14.18144 -0.00066 -0.00411 0.03069 0.02636 -14.15508 Z95 -3.22058 0.00007 0.00331 -0.02653 -0.02203 -3.24260 X96 -1.88274 0.00023 -0.00645 0.01032 0.00326 -1.87948 Y96 4.40041 0.00101 -0.00420 0.03299 0.02857 4.42899 Z96 -3.70922 0.00027 -0.00138 0.02614 0.02538 -3.68384 X97 -0.45959 -0.00008 -0.00516 -0.01325 -0.01864 -0.47823 Y97 6.69806 -0.00016 -0.00364 0.02546 0.02179 6.71985 Z97 -0.01306 0.00003 -0.00308 0.03441 0.03170 0.01864 X98 -0.63722 0.00004 -0.00455 0.07676 0.07324 -0.56398 Y98 -16.31147 0.00007 -0.00320 0.02521 0.02198 -16.28949 Z98 0.55833 0.00021 0.00339 -0.03376 -0.02931 0.52902 X99 0.59360 0.00000 -0.00409 0.05759 0.05484 0.64844 Y99 -14.02925 0.00010 -0.00248 0.02106 0.01871 -14.01053 Z99 3.63613 -0.00010 0.00256 -0.02087 -0.01749 3.61865 X100 0.69127 -0.00011 -0.00480 -0.02413 -0.02861 0.66266 Y100 4.55232 -0.00017 -0.00305 0.01984 0.01691 4.56923 Z100 3.19262 -0.00042 -0.00290 0.03394 0.03131 3.22393 X101 -1.39810 -0.00010 -0.00583 -0.00019 -0.00658 -1.40469 Y101 6.64096 -0.00063 -0.00405 0.03028 0.02607 6.66703 Z101 -2.54284 -0.00034 -0.00252 0.03107 0.02905 -2.51379 X102 -1.62151 -0.00002 -0.00511 0.07778 0.07337 -1.54814 Y102 -16.36610 0.00030 -0.00382 0.02881 0.02485 -16.34125 Z102 -1.95052 -0.00031 0.00364 -0.03598 -0.03115 -1.98167 X103 -2.83184 0.00003 -0.00624 0.06310 0.05701 -2.77483 Y103 -14.22042 0.00007 -0.00460 0.03423 0.02932 -14.19110 Z103 -5.13267 0.00006 0.00351 -0.02819 -0.02339 -5.15606 X104 -2.60257 0.00026 -0.00679 0.02186 0.01421 -2.58836 Y104 4.35437 0.00005 -0.00449 0.03609 0.03129 4.38566 Z104 -5.63282 0.00055 -0.00101 0.02361 0.02333 -5.60949 X105 -0.10401 -0.00010 -0.00455 -0.02021 -0.02495 -0.12897 Y105 8.50896 -0.00017 -0.00350 0.02416 0.02067 8.52962 Z105 0.88463 -0.00038 -0.00399 0.03687 0.03314 0.91778 X106 -0.28042 0.00000 -0.00403 0.09142 0.08866 -0.19177 Y106 -18.07926 -0.00003 -0.00293 0.02348 0.02057 -18.05868 Z106 1.53519 -0.00010 0.00370 -0.04222 -0.03747 1.49772 X107 -1.72159 0.00003 -0.00569 0.00204 -0.00445 -1.72604 Y107 8.41275 0.00007 -0.00428 0.03205 0.02757 8.44032 Z107 -3.52414 0.00006 -0.00302 0.03338 0.03084 -3.49329 X108 -1.99666 0.00001 -0.00505 0.09226 0.08787 -1.90878 Y108 -18.17414 -0.00018 -0.00403 0.02984 0.02562 -18.14852 Z108 -2.84201 0.00002 0.00409 -0.04488 -0.03949 -2.88150 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.088656 0.001800 NO RMS Displacement 0.025688 0.001200 NO Predicted change in Energy=-1.043098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.897766 4.194248 -1.954269 2 1 0 3.097429 5.185480 -2.353996 3 6 0 1.574972 3.805508 -1.735066 4 6 0 3.971878 3.346875 -1.674676 5 6 0 1.309290 2.483104 -1.200422 6 6 0 0.485900 4.654017 -2.014439 7 6 0 5.309472 3.731932 -1.889091 8 6 0 3.704810 2.023749 -1.142567 9 6 0 2.382065 1.634179 -0.921578 10 6 0 -0.026677 2.095787 -0.977343 11 6 0 4.790592 1.171913 -0.861759 12 6 0 6.367358 2.886235 -1.606567 13 1 0 5.511714 4.723481 -2.287126 14 6 0 -0.821345 4.260667 -1.793314 15 1 0 0.683406 5.644995 -2.416041 16 1 0 2.181943 0.644785 -0.518794 17 6 0 6.099474 1.564926 -1.077318 18 1 0 4.589964 0.181603 -0.461460 19 6 0 7.727898 3.269799 -1.816587 20 6 0 -1.084731 2.941276 -1.257967 21 6 0 -1.932822 5.113716 -2.076135 22 1 0 -0.226526 1.107221 -0.571784 23 6 0 7.205472 0.706895 -0.789419 24 6 0 -2.443204 2.554947 -1.036881 25 6 0 -3.208834 4.702395 -1.851637 26 6 0 8.748266 2.418928 -1.525963 27 1 0 7.928869 4.260740 -2.214440 28 1 0 -1.733674 6.103428 -2.477600 29 6 0 -3.468829 3.402481 -1.324308 30 6 0 8.483669 1.118238 -1.003943 31 1 0 7.002155 -0.282480 -0.390814 32 1 0 -2.630232 1.563037 -0.633256 33 1 0 -4.042382 5.361611 -2.072452 34 1 0 9.776432 2.726147 -1.690615 35 1 0 -4.497640 3.097562 -1.157023 36 1 0 9.312153 0.454943 -0.775737 37 6 0 -5.585308 0.114389 -0.320283 38 1 0 -4.864629 0.695541 -0.890966 39 6 0 -5.813340 0.433626 1.021095 40 6 0 -6.263064 -0.928395 -0.956763 41 6 0 -6.780820 -0.343557 1.774570 42 6 0 -5.136173 1.485934 1.670576 43 6 0 -6.040247 -1.251321 -2.309804 44 6 0 -7.231853 -1.703177 -0.203306 45 6 0 -7.457917 -1.385417 1.137569 46 6 0 -7.005284 -0.019865 3.126980 47 6 0 -7.913711 -2.750141 -0.852972 48 6 0 -6.719428 -2.281389 -2.935288 49 1 0 -5.316422 -0.668566 -2.875132 50 6 0 -5.367205 1.790084 3.001306 51 1 0 -4.416209 2.077312 1.108993 52 1 0 -8.182986 -1.966630 1.702727 53 6 0 -7.686296 -3.055398 -2.183108 54 1 0 -8.639649 -3.331938 -0.289334 55 6 0 -6.502054 -2.612181 -4.308521 56 6 0 -6.331151 1.012943 3.753424 57 6 0 -4.683783 2.855210 3.665120 58 1 0 -7.729596 -0.602888 3.691361 59 6 0 -8.376375 -4.114225 -2.849828 60 6 0 -6.551705 1.345398 5.125681 61 6 0 -4.927764 3.133674 4.973625 62 6 0 -7.184158 -3.628810 -4.899825 63 1 0 -5.777709 -2.029334 -4.871150 64 1 0 -3.963560 3.438528 3.097502 65 6 0 -5.875514 2.367060 5.715167 66 6 0 -8.135704 -4.391485 -4.159149 67 1 0 -9.100881 -4.694509 -2.284494 68 1 0 -7.274012 0.760670 5.688965 69 1 0 -4.401332 3.945780 5.464802 70 1 0 -7.009144 -3.867697 -5.944204 71 1 0 -6.053084 2.607677 6.758720 72 1 0 -8.668168 -5.198705 -4.651914 73 6 0 4.031132 -1.342111 2.060000 74 1 0 4.144815 -0.604319 2.850302 75 6 0 2.756877 -1.595118 1.546228 76 6 0 5.163736 -2.005656 1.583382 77 6 0 2.606331 -2.573889 0.484990 78 6 0 1.610699 -0.926642 2.018991 79 6 0 6.453524 -1.746314 2.088093 80 6 0 5.012465 -2.988381 0.525718 81 6 0 3.738655 -3.240245 0.011708 82 6 0 1.319777 -2.816081 -0.035153 83 6 0 6.159178 -3.653204 0.049365 84 6 0 7.571902 -2.402407 1.605480 85 1 0 6.568868 -1.004760 2.875140 86 6 0 0.352045 -1.177918 1.500671 87 1 0 1.722603 -0.192709 2.812992 88 1 0 3.625687 -3.974574 -0.782082 89 6 0 7.419632 -3.389824 0.555309 90 1 0 6.046019 -4.392033 -0.740628 91 6 0 8.884674 -2.136504 2.104977 92 6 0 0.202253 -2.151326 0.437712 93 6 0 -0.815703 -0.506447 1.977737 94 1 0 1.206561 -3.547227 -0.831729 95 6 0 8.587470 -4.058796 0.075158 96 6 0 -1.105824 -2.389311 -0.087462 97 6 0 -2.041660 -0.770994 1.449887 98 6 0 9.966608 -2.797107 1.613500 99 1 0 8.997736 -1.392578 2.889309 100 1 0 -0.702639 0.220415 2.776829 101 6 0 -2.188284 -1.725209 0.398698 102 6 0 9.815538 -3.774724 0.584621 103 1 0 8.470915 -4.801399 -0.709863 104 1 0 -1.216028 -3.117303 -0.885902 105 1 0 -2.921650 -0.260023 1.827039 106 1 0 10.957032 -2.585742 2.003963 107 1 0 -3.177087 -1.913828 -0.007311 108 1 0 10.693260 -4.291092 0.209443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0496625 0.0164914 0.0154667 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8335.7240923608 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21129395 A.U. after 11 cycles Convg = 0.6734D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000136453 -0.000024928 -0.000026645 2 1 -0.000021624 -0.000014442 -0.000005841 3 6 -0.000358117 -0.000179958 0.000015986 4 6 -0.000362126 0.000047334 0.000028238 5 6 0.000343759 -0.000071479 -0.000027643 6 6 0.000084208 0.000256946 -0.000016835 7 6 0.000068189 -0.000299165 -0.000023632 8 6 0.000364128 0.000158176 -0.000040472 9 6 -0.000145411 0.000044022 0.000043513 10 6 -0.000042141 0.000331368 0.000032614 11 6 -0.000110800 -0.000271389 0.000043127 12 6 -0.000095981 0.000222417 0.000023230 13 1 -0.000035175 0.000020971 -0.000006597 14 6 -0.000089991 -0.000261926 -0.000012834 15 1 -0.000005695 -0.000051255 -0.000007324 16 1 0.000012992 0.000002722 0.000006970 17 6 0.000108051 0.000271958 -0.000046270 18 1 0.000033690 0.000043497 0.000002643 19 6 -0.000049790 -0.000353586 -0.000014683 20 6 0.000038478 -0.000260668 0.000021172 21 6 -0.000006440 0.000253771 -0.000001637 22 1 0.000012920 -0.000033674 0.000003050 23 6 0.000007088 -0.000338941 0.000007594 24 6 0.000104046 0.000363483 -0.000025402 25 6 0.000311210 -0.000110274 -0.000037737 26 6 0.000249942 0.000217247 0.000015325 27 1 -0.000046930 0.000022746 -0.000012611 28 1 0.000015102 -0.000077890 -0.000002589 29 6 -0.000320354 -0.000231120 0.000021463 30 6 -0.000325163 0.000144923 0.000004227 31 1 0.000064557 0.000055281 -0.000002762 32 1 0.000048352 -0.000082039 0.000007469 33 1 -0.000068319 -0.000050574 -0.000012343 34 1 -0.000054408 0.000003645 0.000001779 35 1 -0.000011690 0.000023143 0.000000981 36 1 0.000008339 0.000042372 0.000024193 37 6 0.000107543 -0.000004300 0.000082673 38 1 -0.000317179 0.000224524 0.000107994 39 6 -0.000532882 0.000254419 -0.000071069 40 6 -0.000424505 0.000203750 0.000175316 41 6 0.000422144 -0.000212085 -0.000207507 42 6 0.000162697 -0.000025015 0.000461486 43 6 -0.000045526 0.000035535 -0.000158252 44 6 0.000476591 -0.000246014 0.000063109 45 6 -0.000101209 0.000016682 -0.000098815 46 6 0.000029791 -0.000059737 0.000198259 47 6 -0.000137377 0.000044630 -0.000395112 48 6 -0.000183596 0.000075672 0.000285278 49 1 -0.000275142 0.000170625 0.000133081 50 6 -0.000280849 0.000109736 -0.000316754 51 1 -0.000313896 0.000241905 0.000091971 52 1 0.000279343 -0.000202122 -0.000110625 53 6 0.000286722 -0.000145566 0.000294901 54 1 0.000302888 -0.000211842 -0.000067795 55 6 -0.000122480 0.000065741 -0.000226378 56 6 0.000144391 -0.000060906 -0.000325546 57 6 0.000052878 -0.000029687 0.000523686 58 1 0.000252042 -0.000185142 -0.000131827 59 6 -0.000078411 0.000029715 -0.000520679 60 6 0.000118612 -0.000070129 0.000242113 61 6 -0.000027612 0.000028004 -0.000354839 62 6 0.000052501 -0.000014936 0.000114861 63 1 -0.000244380 0.000158881 0.000131014 64 1 -0.000302267 0.000197791 0.000067138 65 6 -0.000075656 0.000020498 -0.000104077 66 6 0.000014211 -0.000032814 0.000356473 67 1 0.000296387 -0.000205643 -0.000055908 68 1 0.000216989 -0.000154606 -0.000136899 69 1 -0.000051271 0.000022993 0.000059471 70 1 -0.000124903 0.000081518 0.000145399 71 1 0.000120511 -0.000076373 -0.000139182 72 1 0.000055694 -0.000023921 -0.000050868 73 6 -0.000019232 0.000153197 0.000108228 74 1 -0.000047038 -0.000011519 -0.000155573 75 6 -0.000039920 -0.000257041 -0.000265127 76 6 -0.000088805 -0.000029797 -0.000299063 77 6 0.000068735 0.000094388 0.000278341 78 6 -0.000061705 0.000383490 -0.000012366 79 6 -0.000022490 -0.000040442 0.000173131 80 6 0.000065917 0.000399949 0.000358204 81 6 0.000032670 -0.000114660 -0.000087175 82 6 0.000011031 0.000117881 -0.000053758 83 6 0.000058838 -0.000455254 -0.000047556 84 6 -0.000108010 0.000062895 -0.000213801 85 1 -0.000094929 0.000037085 -0.000338139 86 6 0.000035177 -0.000472459 -0.000032037 87 1 0.000002900 -0.000036320 -0.000011841 88 1 0.000093588 0.000019307 0.000128968 89 6 0.000036244 0.000519023 0.000233058 90 1 0.000138658 0.000050271 0.000257777 91 6 -0.000000322 -0.000207141 0.000036028 92 6 0.000052111 -0.000136716 0.000007005 93 6 -0.000041376 0.000493827 -0.000058870 94 1 0.000039100 -0.000028242 0.000003339 95 6 0.000022324 -0.000556268 0.000002042 96 6 0.000003077 0.000005376 -0.000017971 97 6 0.000105479 -0.000270040 0.000421518 98 6 -0.000059596 0.000042317 -0.000133853 99 1 -0.000173812 0.000064657 -0.000471335 100 1 0.000037007 -0.000017181 0.000054592 101 6 -0.000025417 0.000056497 -0.000271504 102 6 0.000097108 0.000251782 0.000048482 103 1 0.000174878 0.000057376 0.000390194 104 1 -0.000029261 -0.000075946 -0.000135903 105 1 0.000048341 0.000168780 0.000033484 106 1 -0.000028407 -0.000028415 -0.000149895 107 1 0.000047923 0.000009888 0.000048678 108 1 0.000055071 -0.000085040 0.000130891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556268 RMS 0.000180839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 DE= -6.58D-05 DEPred=-1.04D-04 R= 6.31D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 8.2526D-01 1.3872D+00 Trust test= 6.31D-01 RLast= 4.62D-01 DXMaxT set to 8.25D-01 Eigenvalues --- -0.00004 -0.00002 0.00000 0.00000 0.00000 Eigenvalues --- 0.00004 0.00010 0.00015 0.00026 0.00038 Eigenvalues --- 0.00044 0.00049 0.00064 0.00083 0.00100 Eigenvalues --- 0.00124 0.00147 0.00204 0.00299 0.00300 Eigenvalues --- 0.00301 0.00325 0.00325 0.00336 0.00404 Eigenvalues --- 0.00405 0.00406 0.00912 0.00912 0.00918 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01237 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01438 0.01504 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01611 0.02469 0.02507 Eigenvalues --- 0.02525 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02822 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03765 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04074 0.04591 0.04598 0.04613 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05871 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06086 0.06691 0.06808 0.06810 Eigenvalues --- 0.06814 0.06817 0.06820 0.06948 0.06959 Eigenvalues --- 0.06964 0.07100 0.07105 0.07117 0.07553 Eigenvalues --- 0.07582 0.07635 0.07662 0.07670 0.07676 Eigenvalues --- 0.08552 0.08555 0.08557 0.09451 0.09459 Eigenvalues --- 0.09477 0.09792 0.09878 0.10094 0.10171 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11233 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11389 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12181 0.12235 Eigenvalues --- 0.12324 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14331 0.14694 0.14764 0.14944 Eigenvalues --- 0.14945 0.14951 0.15038 0.17039 0.17042 Eigenvalues --- 0.17045 0.21264 0.21267 0.21271 0.22195 Eigenvalues --- 0.22288 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28433 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33109 0.33151 0.33170 0.33814 0.33837 Eigenvalues --- 0.33843 0.33961 0.34023 0.34335 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37388 0.37694 Eigenvalues --- 0.37695 0.37697 0.37757 0.39047 0.40047 Eigenvalues --- 0.40691 0.40829 0.43045 0.43047 0.43048 Eigenvalues --- 0.45324 0.45374 0.45546 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54780 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58580 0.63048 0.63051 Eigenvalues --- 0.63068 0.67309 0.67329 0.67389 0.71256 Eigenvalues --- 0.71302 0.71403 0.71854 0.71880 0.71898 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81799 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06031 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21486 1.21592 1.21619 Eigenvalues --- 1.21628 1.21638 1.21650 1.27473 1.27602 Eigenvalues --- 1.28017 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39017 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49847 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56431 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72682 1.72688 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-1.34991719D-04 EMin=-4.18415805D-05 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -5.88D-05. Quartic linear search produced a step of 0.16638. Maximum step size ( 0.825) exceeded in Quadratic search. -- Step size scaled by 0.825 TrRot= 0.000141 0.000079 0.000357 -0.165758 0.000231 0.165719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 11.97597 0.00014 -0.00037 -0.06143 -0.06209 11.91388 Y1 -0.92295 -0.00002 -0.00386 0.01100 0.00682 -0.91613 Z1 -1.72183 -0.00003 0.00133 -0.01604 -0.01710 -1.73893 X2 14.02959 -0.00002 -0.00038 -0.06153 -0.06220 13.96739 Y2 -0.98015 -0.00001 -0.00506 -0.00584 -0.01130 -0.99144 Z2 -1.68940 -0.00001 0.00326 -0.00726 -0.00686 -1.69626 X3 10.76066 -0.00036 0.00093 -0.04267 -0.04196 10.71870 Y3 1.41737 -0.00018 -0.00311 0.02172 0.01835 1.43571 Z3 -1.79769 0.00002 0.00046 -0.02351 -0.02508 -1.82277 X4 10.63019 -0.00036 -0.00170 -0.07961 -0.08168 10.54851 Y4 -3.19251 0.00005 -0.00313 0.02119 0.01779 -3.17472 Z4 -1.68583 0.00003 -0.00005 -0.01813 -0.02035 -1.70618 X5 8.02014 0.00034 0.00101 -0.04286 -0.04208 7.97805 Y5 1.49241 -0.00007 -0.00141 0.04378 0.04221 1.53462 Z5 -1.83848 -0.00003 -0.00182 -0.03244 -0.03566 -1.87414 X6 12.10385 0.00008 0.00234 -0.02456 -0.02236 12.08149 Y6 3.71515 0.00026 -0.00384 0.01146 0.00730 3.72244 Z6 -1.83457 -0.00002 0.00178 -0.02114 -0.02162 -1.85619 X7 11.84004 0.00007 -0.00304 -0.09920 -0.10267 11.73737 Y7 -5.56150 -0.00030 -0.00395 0.01048 0.00622 -5.55528 Z7 -1.60217 -0.00002 0.00134 -0.00626 -0.00746 -1.60963 X8 7.88985 0.00036 -0.00161 -0.07975 -0.08174 7.80811 Y8 -3.11516 0.00016 -0.00148 0.04350 0.04186 -3.07329 Z8 -1.73175 -0.00004 -0.00284 -0.03117 -0.03555 -1.76730 X9 6.67183 -0.00015 -0.00033 -0.06085 -0.06149 6.61034 Y9 -0.77517 0.00004 -0.00070 0.05407 0.05326 -0.72191 Z9 -1.80507 0.00004 -0.00361 -0.03783 -0.04261 -1.84768 X10 6.80061 -0.00004 0.00236 -0.02404 -0.02184 6.77877 Y10 3.85778 0.00033 -0.00055 0.05398 0.05332 3.91110 Z10 -1.90838 0.00003 -0.00212 -0.03464 -0.03780 -1.94618 X11 6.53893 -0.00011 -0.00299 -0.09845 -0.10190 6.43703 Y11 -5.40787 -0.00027 -0.00079 0.05420 0.05330 -5.35457 Z11 -1.69517 0.00004 -0.00454 -0.03572 -0.04157 -1.73674 X12 10.49027 -0.00010 -0.00436 -0.11757 -0.12244 10.36782 Y12 -7.80026 0.00022 -0.00317 0.02074 0.01730 -7.78296 Z12 -1.56211 0.00002 0.00010 -0.00791 -0.01012 -1.57223 X13 13.89374 -0.00004 -0.00304 -0.09921 -0.10268 13.79106 Y13 -5.62337 0.00002 -0.00511 -0.00703 -0.01254 -5.63590 Z13 -1.56620 -0.00001 0.00362 0.00567 0.00629 -1.55992 X14 10.88377 -0.00009 0.00370 -0.00657 -0.00293 10.88084 Y14 6.02506 -0.00026 -0.00310 0.02207 0.01870 6.04375 Z14 -1.90819 -0.00001 0.00121 -0.02445 -0.02514 -1.93333 X15 14.15775 -0.00001 0.00231 -0.02466 -0.02248 14.13527 Y15 3.66186 -0.00005 -0.00515 -0.00476 -0.01031 3.65154 Z15 -1.80589 -0.00001 0.00328 -0.01580 -0.01525 -1.82114 X16 4.61903 0.00001 -0.00030 -0.06076 -0.06137 4.55766 Y16 -0.71648 0.00000 0.00047 0.07080 0.07124 -0.64524 Z16 -1.83092 0.00001 -0.00561 -0.04642 -0.05274 -1.88366 X17 7.75488 0.00011 -0.00431 -0.11736 -0.12220 7.63269 Y17 -7.72085 0.00027 -0.00152 0.04334 0.04166 -7.67918 Z17 -1.61185 -0.00005 -0.00309 -0.02433 -0.02910 -1.64094 X18 4.48620 0.00003 -0.00294 -0.09816 -0.10157 4.38463 Y18 -5.34857 0.00004 0.00047 0.07092 0.07136 -5.27720 Z18 -1.72609 0.00000 -0.00694 -0.04752 -0.05530 -1.78138 X19 11.70111 -0.00005 -0.00583 -0.13791 -0.14433 11.55678 Y19 -10.21238 -0.00035 -0.00404 0.01003 0.00568 -10.20671 Z19 -1.46867 -0.00001 0.00201 0.00736 0.00670 -1.46197 X20 8.14860 0.00004 0.00371 -0.00661 -0.00297 8.14563 Y20 6.09682 -0.00026 -0.00132 0.04406 0.04258 6.13940 Z20 -1.94530 0.00002 -0.00054 -0.02941 -0.03122 -1.97652 X21 12.23070 -0.00001 0.00532 0.01200 0.01733 12.24804 Y21 8.36597 0.00025 -0.00392 0.01163 0.00739 8.37335 Z21 -1.95098 0.00000 0.00229 -0.02216 -0.02199 -1.97297 X22 4.74731 0.00001 0.00236 -0.02414 -0.02193 4.72538 Y22 3.91628 -0.00003 0.00061 0.07070 0.07127 3.98755 Z22 -1.92877 0.00000 -0.00371 -0.03995 -0.04423 -1.97300 X23 6.39410 0.00001 -0.00577 -0.13689 -0.14327 6.25084 Y23 -10.05308 -0.00034 -0.00081 0.05431 0.05340 -9.99968 Z23 -1.56448 0.00001 -0.00442 -0.02722 -0.03309 -1.59758 X24 6.92562 0.00010 0.00524 0.01226 0.01751 6.94313 Y24 8.50437 0.00036 -0.00038 0.05414 0.05364 8.55801 Z24 -2.02109 -0.00003 -0.00072 -0.02872 -0.03034 -2.05144 X25 10.98641 0.00031 0.00682 0.02933 0.03623 11.02263 Y25 10.61196 -0.00011 -0.00311 0.02217 0.01879 10.63075 Z25 -2.02713 -0.00004 0.00175 -0.02284 -0.02284 -2.04997 X26 10.32558 0.00025 -0.00715 -0.15620 -0.16401 10.16157 Y26 -12.38284 0.00022 -0.00322 0.02069 0.01721 -12.36562 Z26 -1.42331 0.00002 0.00097 0.00578 0.00432 -1.41899 X27 13.75325 -0.00005 -0.00582 -0.13790 -0.14430 13.60896 Y27 -10.27208 0.00002 -0.00527 -0.00789 -0.01355 -10.28563 Z27 -1.43298 -0.00001 0.00444 0.02107 0.02238 -1.41061 X28 14.28281 0.00002 0.00529 0.01183 0.01714 14.29995 Y28 8.30921 -0.00008 -0.00540 -0.00448 -0.01029 8.29892 Z28 -1.92273 0.00000 0.00352 -0.01963 -0.01870 -1.94142 X29 8.29155 -0.00032 0.00679 0.02959 0.03646 8.32801 Y29 10.68359 -0.00023 -0.00134 0.04382 0.04232 10.72591 Z29 -2.06396 0.00002 0.00031 -0.02504 -0.02587 -2.08983 X30 7.63187 -0.00033 -0.00719 -0.15561 -0.16348 7.46840 Y30 -12.30299 0.00014 -0.00158 0.04320 0.04146 -12.26153 Z30 -1.47060 0.00000 -0.00232 -0.01211 -0.01625 -1.48685 X31 4.34342 0.00006 -0.00570 -0.13642 -0.14274 4.20068 Y31 -9.98850 0.00006 0.00056 0.07123 0.07177 -9.91673 Z31 -1.59807 0.00000 -0.00709 -0.04135 -0.04942 -1.64749 X32 4.87172 0.00005 0.00522 0.01204 0.01726 4.88898 Y32 8.53789 -0.00008 0.00111 0.07157 0.07264 8.61053 Z32 -2.04546 0.00001 -0.00173 -0.03127 -0.03343 -2.07889 X33 12.03635 -0.00007 0.00793 0.04426 0.05234 12.08869 Y33 12.37368 -0.00005 -0.00371 0.01390 0.00987 12.38356 Z33 -2.06062 -0.00001 0.00248 -0.02114 -0.02059 -2.08121 X34 11.27479 -0.00005 -0.00834 -0.17101 -0.18006 11.09472 Y34 -14.20016 0.00000 -0.00384 0.01276 0.00863 -14.19154 Z34 -1.35076 0.00000 0.00258 0.01813 0.01800 -1.33276 X35 7.34422 -0.00001 0.00821 0.04327 0.05162 7.39583 Y35 12.50290 0.00002 -0.00060 0.05124 0.05051 12.55341 Z35 -2.13037 0.00000 -0.00005 -0.02445 -0.02535 -2.15572 X36 6.56808 0.00001 -0.00830 -0.17137 -0.18040 6.38769 Y36 -14.05648 0.00004 -0.00099 0.05192 0.05081 -14.00567 Z36 -1.42779 0.00002 -0.00310 -0.01325 -0.01799 -1.44578 X37 1.28555 0.00011 -0.00501 0.05082 0.04581 1.33136 Y37 13.57539 0.00000 -0.00640 0.01432 0.00805 13.58344 Z37 -2.93489 0.00008 -0.00025 0.02780 0.02813 -2.90677 X38 2.90943 -0.00032 -0.00752 0.06929 0.06162 2.97105 Y38 12.41270 0.00022 -0.01052 0.03875 0.02832 12.44102 Z38 -3.41966 0.00011 0.00009 0.03566 0.03591 -3.38376 X39 0.79949 -0.00053 -0.00342 0.03332 0.03050 0.82998 Y39 14.12479 0.00025 -0.00343 0.00762 0.00426 14.12904 Z39 -0.39778 -0.00007 -0.00045 0.02539 0.02564 -0.37214 X40 -0.24860 -0.00042 -0.00367 0.04519 0.04111 -0.20749 Y40 14.48936 0.00020 -0.00435 -0.01050 -0.01458 14.47478 Z40 -4.87944 0.00018 -0.00040 0.02051 0.02107 -4.85838 X41 -1.36623 0.00042 -0.00028 0.00882 0.00935 -1.35688 Y41 15.68641 -0.00021 0.00162 -0.02429 -0.02255 15.66386 Z41 0.23304 -0.00021 -0.00088 0.01517 0.01555 0.24860 X42 2.34047 0.00016 -0.00483 0.03829 0.03448 2.37495 Y42 13.21521 -0.00003 -0.00558 0.03238 0.02673 13.24194 Z42 1.57614 0.00046 -0.00024 0.03274 0.03283 1.60897 X43 0.23801 -0.00005 -0.00530 0.06187 0.05557 0.29358 Y43 13.94830 0.00004 -0.00727 -0.00484 -0.01176 13.93653 Z43 -7.44026 -0.00016 -0.00022 0.02312 0.02372 -7.41654 X44 -2.41055 0.00048 -0.00059 0.02107 0.02027 -2.39027 Y44 16.05420 -0.00025 0.00061 -0.04199 -0.04105 16.01315 Z44 -4.24713 0.00006 -0.00083 0.01056 0.01124 -4.23589 X45 -2.89822 -0.00010 0.00102 0.00376 0.00517 -2.89304 Y45 16.59944 0.00002 0.00359 -0.04833 -0.04448 16.55496 Z45 -1.71167 -0.00010 -0.00104 0.00804 0.00865 -1.70302 X46 -1.85154 0.00003 0.00121 -0.01009 -0.00748 -1.85902 Y46 16.23078 -0.00006 0.00443 -0.03152 -0.02705 16.20373 Z46 2.79307 0.00020 -0.00103 0.01232 0.01269 2.80576 X47 -3.94357 -0.00014 0.00052 0.01533 0.01522 -3.92835 Y47 16.97424 0.00004 0.00240 -0.06691 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-0.01717 -0.01260 6.65443 Z101 -2.51379 -0.00027 0.00483 0.00173 0.00750 -2.50630 X102 -1.54814 0.00010 0.01221 0.10788 0.11914 -1.42900 Y102 -16.34125 0.00025 0.00413 -0.01459 -0.01025 -16.35150 Z102 -1.98167 0.00005 -0.00518 -0.00063 -0.00576 -1.98743 X103 -2.77483 0.00017 0.00949 0.09009 0.09799 -2.67684 Y103 -14.19110 0.00006 0.00488 -0.01968 -0.01442 -14.20553 Z103 -5.15606 0.00039 -0.00389 0.00334 -0.00013 -5.15619 X104 -2.58836 -0.00003 0.00236 -0.02101 -0.01961 -2.60797 Y104 4.38566 -0.00008 0.00521 -0.02136 -0.01576 4.36990 Z104 -5.60949 -0.00014 0.00388 0.00679 0.01179 -5.59770 X105 -0.12897 0.00005 -0.00415 -0.01011 -0.01358 -0.14255 Y105 8.52962 0.00017 0.00344 -0.01231 -0.00882 8.52080 Z105 0.91778 0.00003 0.00551 -0.00404 0.00218 0.91996 X106 -0.19177 -0.00003 0.01475 0.12190 0.13643 -0.05534 Y106 -18.05868 -0.00003 0.00342 -0.00928 -0.00583 -18.06451 Z106 1.49772 -0.00015 -0.00623 -0.00446 -0.01102 1.48671 X107 -1.72604 0.00005 -0.00074 -0.02769 -0.02876 -1.75480 Y107 8.44032 0.00001 0.00459 -0.01942 -0.01456 8.42576 Z107 -3.49329 0.00005 0.00513 0.00127 0.00748 -3.48582 X108 -1.90878 0.00006 0.01462 0.12304 0.13644 -1.77234 Y108 -18.14852 -0.00009 0.00426 -0.01547 -0.01095 -18.15947 Z108 -2.88150 0.00013 -0.00657 -0.00176 -0.00826 -2.88976 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.180399 0.001800 NO RMS Displacement 0.046784 0.001200 NO Predicted change in Energy=-6.011697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.875179 4.149718 -1.994755 2 1 0 3.081472 5.137583 -2.400362 3 6 0 1.548932 3.767996 -1.779772 4 6 0 3.944621 3.300030 -1.702945 5 6 0 1.274662 2.450574 -1.235730 6 6 0 0.464577 4.618815 -2.071277 7 6 0 5.285823 3.678752 -1.910526 8 6 0 3.668688 1.980957 -1.163692 9 6 0 2.342605 1.598662 -0.946492 10 6 0 -0.064320 2.071485 -1.014071 11 6 0 4.749419 1.126063 -0.871843 12 6 0 6.338979 2.830760 -1.615487 13 1 0 5.495166 4.667672 -2.312762 14 6 0 -0.845932 4.233120 -1.852000 15 1 0 0.668299 5.605647 -2.480634 16 1 0 2.135920 0.612679 -0.537796 17 6 0 6.061957 1.512873 -1.081015 18 1 0 4.542073 0.138513 -0.467419 19 6 0 7.703235 3.208488 -1.816552 20 6 0 -1.117752 2.919687 -1.305113 21 6 0 -1.952529 5.088596 -2.147301 22 1 0 -0.270599 1.087014 -0.600768 23 6 0 7.162769 0.651933 -0.780826 24 6 0 -2.479082 2.542211 -1.084046 25 6 0 -3.231686 4.685363 -1.923033 26 6 0 8.718669 2.355422 -1.513249 27 1 0 7.911631 4.197164 -2.217667 28 1 0 -1.747247 6.073501 -2.557991 29 6 0 -3.499857 3.392050 -1.382947 30 6 0 8.444889 1.057889 -0.987066 31 1 0 6.952489 -0.335119 -0.379413 32 1 0 -2.672958 1.555117 -0.670972 33 1 0 -4.061340 5.346680 -2.153663 34 1 0 9.749559 2.658614 -1.670953 35 1 0 -4.530727 3.093620 -1.215542 36 1 0 9.269218 0.392312 -0.748579 37 6 0 -5.584910 0.120526 -0.319269 38 1 0 -4.874985 0.708772 -0.895493 39 6 0 -5.813892 0.445549 1.020385 40 6 0 -6.247726 -0.937207 -0.946995 41 6 0 -6.767127 -0.341156 1.781428 42 6 0 -5.151671 1.512615 1.661217 43 6 0 -6.023498 -1.266530 -2.298016 44 6 0 -7.202424 -1.721283 -0.185936 45 6 0 -7.429605 -1.397623 1.153138 46 6 0 -6.992328 -0.012409 3.132190 47 6 0 -7.869139 -2.783446 -0.826469 48 6 0 -6.687646 -2.311881 -2.914542 49 1 0 -5.310491 -0.676879 -2.869248 50 6 0 -5.383271 1.821711 2.990834 51 1 0 -4.442812 2.111342 1.093687 52 1 0 -8.143830 -1.986012 1.724010 53 6 0 -7.640295 -3.095129 -2.154775 54 1 0 -8.584317 -3.372373 -0.257168 55 6 0 -6.468362 -2.649547 -4.285568 56 6 0 -6.332515 1.034555 3.750417 57 6 0 -4.715045 2.901331 3.646664 58 1 0 -7.705517 -0.602923 3.702270 59 6 0 -8.314773 -4.169677 -2.812104 60 6 0 -6.553665 1.371417 5.121285 61 6 0 -4.959072 3.183699 4.954354 62 6 0 -7.135513 -3.681315 -4.867915 63 1 0 -5.754863 -2.059772 -4.854113 64 1 0 -4.006107 3.492741 3.073951 65 6 0 -5.891736 2.406819 5.703063 66 6 0 -8.072757 -4.453187 -4.119796 67 1 0 -9.028514 -4.757117 -2.241194 68 1 0 -7.264571 0.778784 5.690114 69 1 0 -4.443889 4.006725 5.439219 70 1 0 -6.958925 -3.925180 -5.910783 71 1 0 -6.069710 2.650380 6.745801 72 1 0 -8.593452 -5.272442 -4.605240 73 6 0 4.041142 -1.290479 2.072953 74 1 0 4.151063 -0.543240 2.854418 75 6 0 2.767889 -1.558505 1.564524 76 6 0 5.177814 -1.949647 1.601332 77 6 0 2.622199 -2.550877 0.515377 78 6 0 1.618090 -0.892245 2.030174 79 6 0 6.466810 -1.673466 2.098815 80 6 0 5.031575 -2.944883 0.555045 81 6 0 3.758550 -3.213271 0.047640 82 6 0 1.336757 -2.808798 0.000676 83 6 0 6.182684 -3.603354 0.082246 84 6 0 7.589699 -2.322858 1.618912 85 1 0 6.578375 -0.922988 2.877208 86 6 0 0.360565 -1.157928 1.516341 87 1 0 1.726245 -0.147742 2.814684 88 1 0 3.649408 -3.957137 -0.737389 89 6 0 7.442644 -3.322104 0.580068 90 1 0 6.073626 -4.351157 -0.699298 91 6 0 8.901947 -2.037831 2.109176 92 6 0 0.215527 -2.146068 0.466444 93 6 0 -0.810581 -0.487352 1.984966 94 1 0 1.227086 -3.550491 -0.786432 95 6 0 8.615207 -3.982704 0.101978 96 6 0 -1.091236 -2.399807 -0.053832 97 6 0 -2.035304 -0.767041 1.461980 98 6 0 9.988598 -2.690437 1.619440 99 1 0 9.011043 -1.285336 2.884944 100 1 0 -0.701207 0.251453 2.773724 101 6 0 -2.177193 -1.736717 0.424486 102 6 0 9.842824 -3.679511 0.602068 103 1 0 8.502876 -4.734314 -0.674383 104 1 0 -1.197967 -3.139235 -0.842166 105 1 0 -2.917801 -0.256487 1.832624 106 1 0 10.978625 -2.463485 2.002492 107 1 0 -3.164955 -1.937975 0.022224 108 1 0 10.724101 -4.189273 0.228100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0499924 0.0165268 0.0155382 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8348.5153688473 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21128041 A.U. after 11 cycles Convg = 0.7036D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000034485 0.000120211 -0.000042082 2 1 -0.000257692 0.000046459 -0.000019347 3 6 -0.000450894 -0.000396016 0.000051893 4 6 -0.000482798 -0.000081091 0.000068259 5 6 0.000541713 -0.000060802 -0.000049980 6 6 -0.000083663 0.000471390 -0.000028247 7 6 0.000064484 -0.000222688 -0.000035707 8 6 0.000531091 0.000276661 -0.000076866 9 6 -0.000103671 -0.000122450 0.000057130 10 6 -0.000081932 0.000313850 0.000031588 11 6 0.000049773 -0.000573897 0.000057426 12 6 -0.000174739 0.000205817 0.000063932 13 1 -0.000362929 0.000107594 -0.000027990 14 6 -0.000101887 -0.000496473 0.000016377 15 1 -0.000191183 -0.000011724 -0.000016342 16 1 0.000285162 -0.000045613 0.000000505 17 6 0.000186469 0.000469924 -0.000090759 18 1 0.000343688 -0.000001362 -0.000030663 19 6 -0.000073312 -0.000301724 -0.000026477 20 6 0.000161056 -0.000372920 -0.000001787 21 6 -0.000226571 0.000446763 -0.000010914 22 1 0.000278848 -0.000085702 0.000021125 23 6 0.000305160 -0.000654414 -0.000027287 24 6 0.000201717 0.000334970 -0.000014817 25 6 0.000447012 -0.000302286 -0.000005368 26 6 0.000153501 0.000531532 0.000012339 27 1 -0.000405386 0.000118205 -0.000040266 28 1 -0.000142698 -0.000048205 -0.000006858 29 6 -0.000237876 -0.000414417 0.000012698 30 6 -0.000508637 0.000471051 -0.000030770 31 1 0.000484717 -0.000011586 -0.000071304 32 1 0.000323544 -0.000207871 0.000042088 33 1 -0.000216762 -0.000232875 -0.000004358 34 1 -0.000204013 0.000261629 -0.000015679 35 1 0.000065129 -0.000061917 0.000024733 36 1 0.000122208 0.000317669 0.000036256 37 6 0.000106999 -0.000062598 -0.000060710 38 1 -0.000192674 0.000167352 -0.000024390 39 6 -0.000481020 0.000280419 0.000037761 40 6 -0.000313511 0.000188690 0.000308252 41 6 0.000306532 -0.000215635 -0.000315413 42 6 0.000228073 -0.000105463 0.000533063 43 6 -0.000060647 -0.000005499 -0.000339572 44 6 0.000395524 -0.000253865 0.000019297 45 6 -0.000123464 0.000066526 0.000000749 46 6 0.000030244 -0.000014899 0.000356957 47 6 -0.000181618 0.000103518 -0.000375393 48 6 -0.000007591 0.000001739 0.000381084 49 1 -0.000084479 0.000022829 0.000071587 50 6 -0.000178176 0.000068676 -0.000399606 51 1 -0.000212789 0.000104531 0.000020612 52 1 0.000095768 -0.000064674 -0.000030730 53 6 0.000186877 -0.000107046 0.000313872 54 1 0.000116910 -0.000071497 0.000026259 55 6 -0.000175198 0.000091309 -0.000359629 56 6 -0.000002559 -0.000017762 -0.000417212 57 6 0.000058980 -0.000034632 0.000491342 58 1 0.000064709 -0.000043820 -0.000068340 59 6 -0.000088346 0.000039370 -0.000508713 60 6 0.000163198 -0.000089057 0.000349231 61 6 0.000210222 -0.000163341 -0.000474233 62 6 0.000373010 -0.000246764 0.000128104 63 1 -0.000044959 0.000011632 0.000069648 64 1 -0.000113801 0.000040604 -0.000033121 65 6 -0.000373704 0.000238085 -0.000100045 66 6 -0.000214675 0.000152416 0.000433975 67 1 0.000104231 -0.000058205 0.000046746 68 1 0.000023317 -0.000006640 -0.000083595 69 1 -0.000015259 0.000006966 0.000030211 70 1 -0.000080221 0.000050838 0.000091462 71 1 0.000093632 -0.000053742 -0.000104317 72 1 0.000043299 -0.000019859 -0.000027296 73 6 0.000008213 0.000363577 0.000302696 74 1 0.000063688 0.000069858 0.000039507 75 6 -0.000167236 -0.000379200 -0.000394549 76 6 -0.000254519 -0.000167560 -0.000375704 77 6 0.000167691 0.000032383 0.000533201 78 6 -0.000005110 0.000611890 0.000189047 79 6 -0.000102303 0.000153568 0.000394400 80 6 0.000142717 0.000445439 0.000569900 81 6 -0.000026866 -0.000267935 -0.000303102 82 6 -0.000068260 0.000074752 -0.000286560 83 6 0.000036238 -0.000745874 -0.000238194 84 6 -0.000290469 -0.000059731 -0.000140993 85 1 0.000066694 0.000144612 -0.000034966 86 6 -0.000001455 -0.000589103 -0.000113322 87 1 0.000040454 0.000021247 0.000035644 88 1 0.000018153 -0.000057569 -0.000054080 89 6 0.000037107 0.000642612 0.000303256 90 1 0.000035958 -0.000031019 -0.000005905 91 6 0.000128577 0.000428796 0.000316058 92 6 0.000146953 -0.000220416 0.000199007 93 6 -0.000009082 0.000742387 0.000129659 94 1 0.000005617 -0.000104614 -0.000078391 95 6 0.000007846 -0.001013462 -0.000069862 96 6 -0.000153178 -0.000146825 -0.000320146 97 6 0.000118325 -0.000347524 0.000449981 98 6 0.000022053 -0.000460035 -0.000046077 99 1 0.000008215 0.000199688 -0.000052265 100 1 0.000002185 0.000028803 -0.000027642 101 6 0.000068682 0.000347599 -0.000078621 102 6 -0.000109819 0.000553225 -0.000431620 103 1 0.000053656 -0.000050035 0.000074137 104 1 -0.000030019 -0.000150179 -0.000141219 105 1 0.000150718 0.000427204 0.000154111 106 1 -0.000081233 0.000059050 -0.000200679 107 1 0.000109626 0.000091757 0.000075384 108 1 -0.000069764 -0.000435564 -0.000182462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013462 RMS 0.000244085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 DE= 1.35D-05 DEPred=-6.01D-05 R=-2.25D-01 Trust test=-2.25D-01 RLast= 8.42D-01 DXMaxT set to 4.13D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.63499. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 11.91388 0.00003 0.03943 0.00000 0.03943 11.95331 Y1 -0.91613 0.00012 -0.00433 0.00000 -0.00433 -0.92046 Z1 -1.73893 -0.00004 0.01086 0.00000 0.01086 -1.72807 X2 13.96739 -0.00026 0.03950 0.00000 0.03950 14.00689 Y2 -0.99144 0.00005 0.00717 0.00000 0.00717 -0.98427 Z2 -1.69626 -0.00002 0.00436 0.00000 0.00436 -1.69190 X3 10.71870 -0.00045 0.02664 0.00000 0.02664 10.74534 Y3 1.43571 -0.00040 -0.01165 0.00000 -0.01165 1.42406 Z3 -1.82277 0.00005 0.01593 0.00000 0.01593 -1.80684 X4 10.54851 -0.00048 0.05187 0.00000 0.05187 10.60037 Y4 -3.17472 -0.00008 -0.01130 0.00000 -0.01130 -3.18602 Z4 -1.70618 0.00007 0.01292 0.00000 0.01292 -1.69326 X5 7.97805 0.00054 0.02672 0.00000 0.02672 8.00477 Y5 1.53462 -0.00006 -0.02680 0.00000 -0.02680 1.50782 Z5 -1.87414 -0.00005 0.02265 0.00000 0.02265 -1.85150 X6 12.08149 -0.00008 0.01420 0.00000 0.01420 12.09569 Y6 3.72244 0.00047 -0.00463 0.00000 -0.00463 3.71781 Z6 -1.85619 -0.00003 0.01373 0.00000 0.01373 -1.84246 X7 11.73737 0.00006 0.06520 0.00000 0.06520 11.80256 Y7 -5.55528 -0.00022 -0.00395 0.00000 -0.00395 -5.55923 Z7 -1.60963 -0.00004 0.00474 0.00000 0.00474 -1.60490 X8 7.80811 0.00053 0.05191 0.00000 0.05191 7.86001 Y8 -3.07329 0.00028 -0.02658 0.00000 -0.02658 -3.09988 Z8 -1.76730 -0.00008 0.02257 0.00000 0.02257 -1.74472 X9 6.61034 -0.00010 0.03904 0.00000 0.03904 6.64939 Y9 -0.72191 -0.00012 -0.03382 0.00000 -0.03382 -0.75573 Z9 -1.84768 0.00006 0.02706 0.00000 0.02706 -1.82062 X10 6.77877 -0.00008 0.01387 0.00000 0.01387 6.79264 Y10 3.91110 0.00031 -0.03386 0.00000 -0.03386 3.87724 Z10 -1.94618 0.00003 0.02400 0.00000 0.02400 -1.92218 X11 6.43703 0.00005 0.06470 0.00000 0.06470 6.50173 Y11 -5.35457 -0.00057 -0.03385 0.00000 -0.03385 -5.38841 Z11 -1.73674 0.00006 0.02640 0.00000 0.02640 -1.71034 X12 10.36782 -0.00017 0.07775 0.00000 0.07775 10.44558 Y12 -7.78296 0.00021 -0.01099 0.00000 -0.01099 -7.79394 Z12 -1.57223 0.00006 0.00643 0.00000 0.00643 -1.56580 X13 13.79106 -0.00036 0.06520 0.00000 0.06520 13.85626 Y13 -5.63590 0.00011 0.00796 0.00000 0.00796 -5.62794 Z13 -1.55992 -0.00003 -0.00399 0.00000 -0.00399 -1.56391 X14 10.88084 -0.00010 0.00186 0.00000 0.00186 10.88270 Y14 6.04375 -0.00050 -0.01187 0.00000 -0.01187 6.03188 Z14 -1.93333 0.00002 0.01596 0.00000 0.01596 -1.91737 X15 14.13527 -0.00019 0.01428 0.00000 0.01428 14.14955 Y15 3.65154 -0.00001 0.00655 0.00000 0.00655 3.65809 Z15 -1.82114 -0.00002 0.00968 0.00000 0.00968 -1.81146 X16 4.55766 0.00029 0.03897 0.00000 0.03897 4.59663 Y16 -0.64524 -0.00005 -0.04524 0.00000 -0.04524 -0.69047 Z16 -1.88366 0.00000 0.03349 0.00000 0.03349 -1.85017 X17 7.63269 0.00019 0.07759 0.00000 0.07759 7.71028 Y17 -7.67918 0.00047 -0.02646 0.00000 -0.02646 -7.70564 Z17 -1.64094 -0.00009 0.01848 0.00000 0.01848 -1.62247 X18 4.38463 0.00034 0.06449 0.00000 0.06449 4.44913 Y18 -5.27720 0.00000 -0.04532 0.00000 -0.04532 -5.32252 Z18 -1.78138 -0.00003 0.03511 0.00000 0.03511 -1.74627 X19 11.55678 -0.00007 0.09165 0.00000 0.09165 11.64843 Y19 -10.20671 -0.00030 -0.00360 0.00000 -0.00360 -10.21031 Z19 -1.46197 -0.00003 -0.00425 0.00000 -0.00425 -1.46622 X20 8.14563 0.00016 0.00189 0.00000 0.00189 8.14752 Y20 6.13940 -0.00037 -0.02704 0.00000 -0.02704 6.11236 Z20 -1.97652 0.00000 0.01982 0.00000 0.01982 -1.95669 X21 12.24804 -0.00023 -0.01101 0.00000 -0.01101 12.23703 Y21 8.37335 0.00045 -0.00469 0.00000 -0.00469 8.36866 Z21 -1.97297 -0.00001 0.01396 0.00000 0.01396 -1.95900 X22 4.72538 0.00028 0.01393 0.00000 0.01393 4.73931 Y22 3.98755 -0.00009 -0.04526 0.00000 -0.04526 3.94230 Z22 -1.97300 0.00002 0.02809 0.00000 0.02809 -1.94491 X23 6.25084 0.00031 0.09097 0.00000 0.09097 6.34181 Y23 -9.99968 -0.00065 -0.03391 0.00000 -0.03391 -10.03359 Z23 -1.59758 -0.00003 0.02101 0.00000 0.02101 -1.57656 X24 6.94313 0.00020 -0.01112 0.00000 -0.01112 6.93201 Y24 8.55801 0.00033 -0.03406 0.00000 -0.03406 8.52395 Z24 -2.05144 -0.00001 0.01927 0.00000 0.01927 -2.03217 X25 11.02263 0.00045 -0.02301 0.00000 -0.02301 10.99963 Y25 10.63075 -0.00030 -0.01193 0.00000 -0.01193 10.61882 Z25 -2.04997 -0.00001 0.01451 0.00000 0.01451 -2.03546 X26 10.16157 0.00015 0.10415 0.00000 0.10415 10.26571 Y26 -12.36562 0.00053 -0.01093 0.00000 -0.01093 -12.37656 Z26 -1.41899 0.00001 -0.00274 0.00000 -0.00274 -1.42174 X27 13.60896 -0.00041 0.09163 0.00000 0.09163 13.70058 Y27 -10.28563 0.00012 0.00860 0.00000 0.00860 -10.27702 Z27 -1.41061 -0.00004 -0.01421 0.00000 -0.01421 -1.42481 X28 14.29995 -0.00014 -0.01088 0.00000 -0.01088 14.28906 Y28 8.29892 -0.00005 0.00653 0.00000 0.00653 8.30545 Z28 -1.94142 -0.00001 0.01187 0.00000 0.01187 -1.92955 X29 8.32801 -0.00024 -0.02315 0.00000 -0.02315 8.30486 Y29 10.72591 -0.00041 -0.02687 0.00000 -0.02687 10.69903 Z29 -2.08983 0.00001 0.01643 0.00000 0.01643 -2.07340 X30 7.46840 -0.00051 0.10381 0.00000 0.10381 7.57220 Y30 -12.26153 0.00047 -0.02633 0.00000 -0.02633 -12.28785 Z30 -1.48685 -0.00003 0.01032 0.00000 0.01032 -1.47653 X31 4.20068 0.00048 0.09064 0.00000 0.09064 4.29132 Y31 -9.91673 -0.00001 -0.04557 0.00000 -0.04557 -9.96231 Z31 -1.64749 -0.00007 0.03138 0.00000 0.03138 -1.61611 X32 4.88898 0.00032 -0.01096 0.00000 -0.01096 4.87802 Y32 8.61053 -0.00021 -0.04613 0.00000 -0.04613 8.56440 Z32 -2.07889 0.00004 0.02123 0.00000 0.02123 -2.05766 X33 12.08869 -0.00022 -0.03323 0.00000 -0.03323 12.05546 Y33 12.38356 -0.00023 -0.00627 0.00000 -0.00627 12.37729 Z33 -2.08121 0.00000 0.01307 0.00000 0.01307 -2.06814 X34 11.09472 -0.00020 0.11434 0.00000 0.11434 11.20906 Y34 -14.19154 0.00026 -0.00548 0.00000 -0.00548 -14.19702 Z34 -1.33276 -0.00002 -0.01143 0.00000 -0.01143 -1.34419 X35 7.39583 0.00007 -0.03278 0.00000 -0.03278 7.36306 Y35 12.55341 -0.00006 -0.03207 0.00000 -0.03207 12.52134 Z35 -2.15572 0.00002 0.01610 0.00000 0.01610 -2.13962 X36 6.38769 0.00012 0.11455 0.00000 0.11455 6.50224 Y36 -14.00567 0.00032 -0.03226 0.00000 -0.03226 -14.03793 Z36 -1.44578 0.00004 0.01142 0.00000 0.01142 -1.43436 X37 1.33136 0.00011 -0.02909 0.00000 -0.02909 1.30227 Y37 13.58344 -0.00006 -0.00511 0.00000 -0.00511 13.57833 Z37 -2.90677 -0.00006 -0.01786 0.00000 -0.01786 -2.92463 X38 2.97105 -0.00019 -0.03913 0.00000 -0.03913 2.93192 Y38 12.44102 0.00017 -0.01798 0.00000 -0.01798 12.42304 Z38 -3.38376 -0.00002 -0.02280 0.00000 -0.02280 -3.40656 X39 0.82998 -0.00048 -0.01936 0.00000 -0.01936 0.81062 Y39 14.12904 0.00028 -0.00270 0.00000 -0.00270 14.12634 Z39 -0.37214 0.00004 -0.01628 0.00000 -0.01628 -0.38842 X40 -0.20749 -0.00031 -0.02610 0.00000 -0.02610 -0.23359 Y40 14.47478 0.00019 0.00926 0.00000 0.00926 14.48404 Z40 -4.85838 0.00031 -0.01338 0.00000 -0.01338 -4.87175 X41 -1.35688 0.00031 -0.00593 0.00000 -0.00593 -1.36282 Y41 15.66386 -0.00022 0.01432 0.00000 0.01432 15.67818 Z41 0.24860 -0.00032 -0.00988 0.00000 -0.00988 0.23872 X42 2.37495 0.00023 -0.02189 0.00000 -0.02189 2.35305 Y42 13.24194 -0.00011 -0.01697 0.00000 -0.01697 13.22496 Z42 1.60897 0.00053 -0.02085 0.00000 -0.02085 1.58812 X43 0.29358 -0.00006 -0.03528 0.00000 -0.03528 0.25829 Y43 13.93653 -0.00001 0.00747 0.00000 0.00747 13.94400 Z43 -7.41654 -0.00034 -0.01506 0.00000 -0.01506 -7.43160 X44 -2.39027 0.00040 -0.01287 0.00000 -0.01287 -2.40315 Y44 16.01315 -0.00025 0.02607 0.00000 0.02607 16.03922 Z44 -4.23589 0.00002 -0.00714 0.00000 -0.00714 -4.24303 X45 -2.89304 -0.00012 -0.00328 0.00000 -0.00328 -2.89633 Y45 16.55496 0.00007 0.02825 0.00000 0.02825 16.58320 Z45 -1.70302 0.00000 -0.00549 0.00000 -0.00549 -1.70851 X46 -1.85902 0.00003 0.00475 0.00000 0.00475 -1.85427 Y46 16.20373 -0.00001 0.01718 0.00000 0.01718 16.22091 Z46 2.80576 0.00036 -0.00806 0.00000 -0.00806 2.79770 X47 -3.92835 -0.00018 -0.00967 0.00000 -0.00967 -3.93801 Y47 16.91019 0.00010 0.04067 0.00000 0.04067 16.95086 Z47 -6.21352 -0.00038 -0.00299 0.00000 -0.00299 -6.21651 X48 -1.23273 -0.00001 -0.03167 0.00000 -0.03167 -1.26440 Y48 14.83441 0.00000 0.02209 0.00000 0.02209 14.85651 Z48 -9.33983 0.00038 -0.01077 0.00000 -0.01077 -9.35060 X49 1.93286 -0.00008 -0.04518 0.00000 -0.04518 1.88768 Y49 12.78887 0.00002 -0.00541 0.00000 -0.00541 12.78346 Z49 -7.88340 0.00007 -0.01949 0.00000 -0.01949 -7.90290 X50 1.85295 -0.00018 -0.01124 0.00000 -0.01124 1.84170 Y50 13.78724 0.00007 -0.01404 0.00000 -0.01404 13.77320 Z50 4.11418 -0.00040 -0.01946 0.00000 -0.01946 4.09473 X51 4.02585 -0.00021 -0.03218 0.00000 -0.03218 3.99367 Y51 12.10493 0.00010 -0.03024 0.00000 -0.03024 12.07469 Z51 1.15458 0.00002 -0.02551 0.00000 -0.02551 1.12908 X52 -4.53024 0.00010 0.00683 0.00000 0.00683 -4.52342 Y52 17.70528 -0.00006 0.04122 0.00000 0.04122 17.74650 Z52 -1.23602 -0.00003 -0.00075 0.00000 -0.00075 -1.23677 X53 -3.41255 0.00019 -0.01854 0.00000 -0.01854 -3.43109 Y53 16.36922 -0.00011 0.03904 0.00000 0.03904 16.40826 Z53 -8.71871 0.00031 -0.00456 0.00000 -0.00456 -8.72327 X54 -5.56558 0.00012 0.00036 0.00000 0.00036 -5.56522 Y54 18.06210 -0.00007 0.05353 0.00000 0.05353 18.11563 Z54 -5.74977 0.00003 0.00179 0.00000 0.00179 -5.74798 X55 -0.73256 -0.00018 -0.04063 0.00000 -0.04063 -0.77319 Y55 14.30249 0.00009 0.02090 0.00000 0.02090 14.32339 Z55 -11.93951 -0.00036 -0.01249 0.00000 -0.01249 -11.95201 X56 -0.33246 0.00000 0.00259 0.00000 0.00259 -0.32987 Y56 15.31445 -0.00002 0.00363 0.00000 0.00363 15.31808 Z56 4.73260 -0.00042 -0.01275 0.00000 -0.01275 4.71985 X57 3.41005 0.00006 -0.01288 0.00000 -0.01288 3.39717 Y57 12.89310 -0.00003 -0.02846 0.00000 -0.02846 12.86464 Z57 6.13133 0.00049 -0.02469 0.00000 -0.02469 6.10664 X58 -3.49898 0.00006 0.01513 0.00000 0.01513 -3.48385 Y58 17.35144 -0.00004 0.03054 0.00000 0.03054 17.38197 Z58 3.26997 -0.00007 -0.00315 0.00000 -0.00315 3.26682 X59 -4.96164 -0.00009 -0.01501 0.00000 -0.01501 -4.97665 Y59 17.27659 0.00004 0.05419 0.00000 0.05419 17.33078 Z59 -10.73561 -0.00051 -0.00045 0.00000 -0.00045 -10.73606 X60 -0.83442 0.00016 0.01436 0.00000 0.01436 -0.82006 Y60 15.84959 -0.00009 0.00687 0.00000 0.00687 15.85646 Z60 7.33117 0.00035 -0.01093 0.00000 -0.01093 7.32024 X61 2.85490 0.00021 -0.00147 0.00000 -0.00147 2.85343 Y61 13.45281 -0.00016 -0.02487 0.00000 -0.02487 13.42794 Z61 8.57727 -0.00047 -0.02300 0.00000 -0.02300 8.55427 X62 -2.26177 0.00037 -0.03671 0.00000 -0.03671 -2.29848 Y62 15.21069 -0.00025 0.03554 0.00000 0.03554 15.24623 Z62 -13.79390 0.00013 -0.00826 0.00000 -0.00826 -13.80216 X63 0.90508 -0.00004 -0.05053 0.00000 -0.05053 0.85455 Y63 13.15399 0.00001 0.00799 0.00000 0.00799 13.16198 Z63 -12.40156 0.00007 -0.01691 0.00000 -0.01691 -12.41846 X64 5.05227 -0.00011 -0.02365 0.00000 -0.02365 5.02862 Y64 11.75357 0.00004 -0.04215 0.00000 -0.04215 11.71142 Z64 5.66261 -0.00003 -0.03055 0.00000 -0.03055 5.63207 X65 0.69994 -0.00037 0.01240 0.00000 0.01240 0.71234 Y65 14.95227 0.00024 -0.00667 0.00000 -0.00667 14.94560 Z65 9.18651 -0.00010 -0.01604 0.00000 -0.01604 9.17047 X66 -4.40903 -0.00021 -0.02373 0.00000 -0.02373 -4.43276 Y66 16.72027 0.00015 0.05261 0.00000 0.05261 16.77287 Z66 -13.18266 0.00043 -0.00208 0.00000 -0.00208 -13.18474 X67 -6.59710 0.00010 -0.00497 0.00000 -0.00497 -6.60207 Y67 18.42631 -0.00006 0.06707 0.00000 0.06707 18.49339 Z67 -10.26779 0.00005 0.00443 0.00000 0.00443 -10.26335 X68 -2.47643 0.00002 0.02505 0.00000 0.02505 -2.45137 Y68 16.99236 -0.00001 0.02063 0.00000 0.02063 17.01300 Z68 7.79197 -0.00008 -0.00567 0.00000 -0.00567 7.78630 X69 4.05477 -0.00002 -0.00290 0.00000 -0.00290 4.05187 Y69 12.76025 0.00001 -0.03548 0.00000 -0.03548 12.72477 Z69 10.08954 0.00003 -0.02678 0.00000 -0.02678 10.06276 X70 -1.85626 -0.00008 -0.04380 0.00000 -0.04380 -1.90006 Y70 14.79197 0.00005 0.03478 0.00000 0.03478 14.82675 Z70 -15.76057 0.00009 -0.00965 0.00000 -0.00965 -15.77022 X71 0.29360 0.00009 0.02181 0.00000 0.02181 0.31541 Y71 15.37348 -0.00005 -0.00412 0.00000 -0.00412 15.36935 Z71 11.15254 -0.00010 -0.01460 0.00000 -0.01460 11.13793 X72 -5.60359 0.00004 -0.02072 0.00000 -0.02072 -5.62431 Y72 17.42429 -0.00002 0.06405 0.00000 0.06405 17.48834 Z72 -14.69394 -0.00003 0.00097 0.00000 0.00097 -14.69297 X73 -0.09185 0.00001 -0.01898 0.00000 -0.01898 -0.11083 Y73 -4.76793 0.00036 0.00435 0.00000 0.00435 -4.76359 Z73 1.52556 0.00030 -0.00404 0.00000 -0.00404 1.52152 X74 0.64174 0.00006 -0.01958 0.00000 -0.01958 0.62216 Y74 -4.72613 0.00007 0.00314 0.00000 0.00314 -4.72299 Z74 3.44338 0.00004 -0.00337 0.00000 -0.00337 3.44001 X75 -0.54079 -0.00017 -0.01207 0.00000 -0.01207 -0.55285 Y75 -2.48724 -0.00038 0.00527 0.00000 0.00527 -2.48197 Z75 0.27421 -0.00039 -0.00497 0.00000 -0.00497 0.26924 X76 -0.54552 -0.00025 -0.02683 0.00000 -0.02683 -0.57234 Y76 -7.10026 -0.00017 0.00515 0.00000 0.00515 -7.09511 Z76 0.37915 -0.00038 -0.00381 0.00000 -0.00381 0.37534 X77 -1.50656 0.00017 -0.01007 0.00000 -0.01007 -1.51663 Y77 -2.54343 0.00003 0.00689 0.00000 0.00689 -2.53653 Z77 -2.29239 0.00053 -0.00582 0.00000 -0.00582 -2.29821 X78 -0.07431 -0.00001 -0.00772 0.00000 -0.00772 -0.08203 Y78 -0.12828 0.00061 0.00457 0.00000 0.00457 -0.12370 Z78 1.41364 0.00019 -0.00401 0.00000 -0.00401 1.40963 X79 -0.06996 -0.00010 -0.03667 0.00000 -0.03667 -0.10663 Y79 -9.40782 0.00015 0.00413 0.00000 0.00413 -9.40368 Z79 1.61954 0.00039 -0.00175 0.00000 -0.00175 1.61779 X80 -1.51847 0.00014 -0.02636 0.00000 -0.02636 -1.54483 Y80 -7.15630 0.00045 0.00676 0.00000 0.00676 -7.14954 Z80 -2.18464 0.00057 -0.00433 0.00000 -0.00433 -2.18897 X81 -1.96873 -0.00003 -0.01717 0.00000 -0.01717 -1.98590 Y81 -4.87614 -0.00027 0.00773 0.00000 0.00773 -4.86841 Z81 -3.43444 -0.00030 -0.00595 0.00000 -0.00595 -3.44039 X82 -1.93703 -0.00007 -0.00242 0.00000 -0.00242 -1.93946 Y82 -0.23690 0.00007 0.00811 0.00000 0.00811 -0.22879 Z82 -3.54892 -0.00029 -0.00674 0.00000 -0.00674 -3.55566 X83 -1.96592 0.00004 -0.03705 0.00000 -0.03705 -2.00297 Y83 -9.51532 -0.00075 0.00757 0.00000 0.00757 -9.50774 Z83 -3.33064 -0.00024 -0.00341 0.00000 -0.00341 -3.33404 X84 -0.50469 -0.00029 -0.04829 0.00000 -0.04829 -0.55299 Y84 -11.71146 -0.00006 0.00502 0.00000 0.00502 -11.70645 Z84 0.46399 -0.00014 -0.00027 0.00000 -0.00027 0.46373 X85 0.67193 0.00007 -0.03663 0.00000 -0.03663 0.63531 Y85 -9.36809 0.00014 0.00302 0.00000 0.00302 -9.36507 Z85 3.53460 -0.00003 -0.00110 0.00000 -0.00110 3.53350 X86 -0.51071 0.00000 -0.00189 0.00000 -0.00189 -0.51260 Y86 2.12380 -0.00059 0.00554 0.00000 0.00554 2.12934 Z86 0.15673 -0.00011 -0.00431 0.00000 -0.00431 0.15242 X87 0.65182 0.00004 -0.00983 0.00000 -0.00983 0.64199 Y87 -0.08402 0.00002 0.00315 0.00000 0.00315 -0.08087 Z87 3.33451 0.00004 -0.00308 0.00000 -0.00308 3.33144 X88 -2.69367 0.00002 -0.01655 0.00000 -0.01655 -2.71022 Y88 -4.91836 -0.00006 0.00904 0.00000 0.00904 -4.90932 Z88 -5.35589 -0.00005 -0.00656 0.00000 -0.00656 -5.36245 X89 -1.49027 0.00004 -0.04856 0.00000 -0.04856 -1.53884 Y89 -11.76717 0.00064 0.00671 0.00000 0.00671 -11.76047 Z89 -2.08989 0.00030 -0.00096 0.00000 -0.00096 -2.09085 X90 -2.70017 0.00004 -0.03721 0.00000 -0.03721 -2.73738 Y90 -9.55890 -0.00003 0.00909 0.00000 0.00909 -9.54981 Z90 -5.24888 -0.00001 -0.00388 0.00000 -0.00388 -5.25276 X91 -0.00193 0.00013 -0.06157 0.00000 -0.06157 -0.06350 Y91 -14.05961 0.00043 0.00389 0.00000 0.00389 -14.05572 Z91 1.70143 0.00032 0.00287 0.00000 0.00287 1.70429 X92 -1.46848 0.00015 0.00182 0.00000 0.00182 -1.46666 Y92 2.06773 -0.00022 0.00728 0.00000 0.00728 2.07501 Z92 -2.40800 0.00020 -0.00577 0.00000 -0.00577 -2.41377 X93 -0.04517 -0.00001 0.00034 0.00000 0.00034 -0.04484 Y93 4.52393 0.00074 0.00486 0.00000 0.00486 4.52879 Z93 1.30158 0.00013 -0.00256 0.00000 -0.00256 1.29902 X94 -2.65686 0.00001 -0.00034 0.00000 -0.00034 -2.65720 Y94 -0.27747 -0.00010 0.00929 0.00000 0.00929 -0.26818 Z94 -5.47247 -0.00008 -0.00769 0.00000 -0.00769 -5.48016 X95 -1.93128 0.00001 -0.06220 0.00000 -0.06220 -1.99348 Y95 -14.16689 -0.00101 0.00750 0.00000 0.00750 -14.15939 Z95 -3.24373 -0.00007 0.00072 0.00000 0.00072 -3.24302 X96 -1.89378 -0.00015 0.00908 0.00000 0.00908 -1.88470 Y96 4.41524 -0.00015 0.00873 0.00000 0.00873 4.42397 Z96 -3.67406 -0.00032 -0.00621 0.00000 -0.00621 -3.68027 X97 -0.48937 0.00012 0.00707 0.00000 0.00707 -0.48229 Y97 6.71035 -0.00035 0.00603 0.00000 0.00603 6.71638 Z97 0.02300 0.00045 -0.00276 0.00000 -0.00276 0.02023 X98 -0.44531 0.00002 -0.07535 0.00000 -0.07535 -0.52066 Y98 -16.29689 -0.00046 0.00470 0.00000 0.00470 -16.29219 Z98 0.52154 -0.00005 0.00474 0.00000 0.00474 0.52629 X99 0.74465 0.00001 -0.06109 0.00000 -0.06109 0.68356 Y99 -14.01467 0.00020 0.00263 0.00000 0.00263 -14.01205 Z99 3.61306 -0.00005 0.00355 0.00000 0.00355 3.61661 X100 0.66839 0.00000 -0.00364 0.00000 -0.00364 0.66476 Y100 4.56416 0.00003 0.00322 0.00000 0.00322 4.56738 Z100 3.22586 -0.00003 -0.00122 0.00000 -0.00122 3.22463 X101 -1.42377 0.00007 0.01211 0.00000 0.01211 -1.41165 Y101 6.65443 0.00035 0.00800 0.00000 0.00800 6.66243 Z101 -2.50630 -0.00008 -0.00476 0.00000 -0.00476 -2.51106 X102 -1.42900 -0.00011 -0.07566 0.00000 -0.07566 -1.50465 Y102 -16.35150 0.00055 0.00651 0.00000 0.00651 -16.34499 Z102 -1.98743 -0.00043 0.00366 0.00000 0.00366 -1.98377 X103 -2.67684 0.00005 -0.06222 0.00000 -0.06222 -2.73906 Y103 -14.20553 -0.00005 0.00916 0.00000 0.00916 -14.19637 Z103 -5.15619 0.00007 0.00008 0.00000 0.00008 -5.15611 X104 -2.60797 -0.00003 0.01245 0.00000 0.01245 -2.59552 Y104 4.36990 -0.00015 0.01001 0.00000 0.01001 4.37991 Z104 -5.59770 -0.00014 -0.00749 0.00000 -0.00749 -5.60519 X105 -0.14255 0.00015 0.00862 0.00000 0.00862 -0.13392 Y105 8.52080 0.00043 0.00560 0.00000 0.00560 8.52640 Z105 0.91996 0.00015 -0.00139 0.00000 -0.00139 0.91857 X106 -0.05534 -0.00008 -0.08663 0.00000 -0.08663 -0.14197 Y106 -18.06451 0.00006 0.00370 0.00000 0.00370 -18.06081 Z106 1.48671 -0.00020 0.00699 0.00000 0.00699 1.49370 X107 -1.75480 0.00011 0.01826 0.00000 0.01826 -1.73654 Y107 8.42576 0.00009 0.00924 0.00000 0.00924 8.43501 Z107 -3.48582 0.00008 -0.00475 0.00000 -0.00475 -3.49057 X108 -1.77234 -0.00007 -0.08664 0.00000 -0.08664 -1.85898 Y108 -18.15947 -0.00044 0.00695 0.00000 0.00695 -18.15252 Z108 -2.88976 -0.00018 0.00524 0.00000 0.00524 -2.88452 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.114551 0.001800 NO RMS Displacement 0.029707 0.001200 NO Predicted change in Energy=-3.549814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.889482 4.178211 -1.968820 2 1 0 3.091562 5.168240 -2.370622 3 6 0 1.565434 3.792030 -1.751169 4 6 0 3.961887 3.329960 -1.684843 5 6 0 1.296622 2.471406 -1.213188 6 6 0 0.478086 4.641415 -2.034895 7 6 0 5.300793 3.712700 -1.896750 8 6 0 3.691587 2.008281 -1.150223 9 6 0 2.367631 1.621364 -0.930627 10 6 0 -0.040438 2.087083 -0.990636 11 6 0 4.775523 1.155301 -0.865462 12 6 0 6.356950 2.866132 -1.609733 13 1 0 5.505624 4.703310 -2.296246 14 6 0 -0.830343 4.250851 -1.814455 15 1 0 0.677857 5.630910 -2.439258 16 1 0 2.165116 0.633189 -0.525756 17 6 0 6.085734 1.546045 -1.078675 18 1 0 4.572446 0.165976 -0.463729 19 6 0 7.718842 3.247555 -1.816471 20 6 0 -1.096802 2.933589 -1.274986 21 6 0 -1.940038 5.104818 -2.101755 22 1 0 -0.242630 1.099980 -0.582319 23 6 0 7.189836 0.686920 -0.786368 24 6 0 -2.456310 2.550479 -1.053914 25 6 0 -3.217190 4.696437 -1.877352 26 6 0 8.737407 2.395848 -1.521294 27 1 0 7.922521 4.237687 -2.215440 28 1 0 -1.738655 6.092810 -2.506520 29 6 0 -3.480163 3.398885 -1.345454 30 6 0 8.469461 1.096286 -0.997851 31 1 0 6.983980 -0.301625 -0.386811 32 1 0 -2.645833 1.560291 -0.646908 33 1 0 -4.049314 5.356446 -2.101690 34 1 0 9.766563 2.701589 -1.683397 35 1 0 -4.509719 3.096324 -1.178133 36 1 0 9.296426 0.432131 -0.765952 37 6 0 -5.585148 0.116628 -0.319874 38 1 0 -4.868388 0.700430 -0.892510 39 6 0 -5.813533 0.437875 1.020894 40 6 0 -6.257454 -0.931584 -0.953268 41 6 0 -6.775822 -0.342863 1.777038 42 6 0 -5.141818 1.495541 1.667328 43 6 0 -6.034117 -1.256743 -2.305594 44 6 0 -7.221108 -1.709838 -0.197129 45 6 0 -7.447585 -1.390026 1.143110 46 6 0 -7.000561 -0.017429 3.128866 47 6 0 -7.897442 -2.762322 -0.843571 48 6 0 -6.707814 -2.292363 -2.927917 49 1 0 -5.314234 -0.671411 -2.873007 50 6 0 -5.373064 1.801393 2.997669 51 1 0 -4.425901 2.089662 1.103645 52 1 0 -8.168703 -1.973918 1.710283 53 6 0 -7.669501 -3.069824 -2.173060 54 1 0 -8.619459 -3.346781 -0.277936 55 6 0 -6.489738 -2.625561 -4.300368 56 6 0 -6.331652 1.020517 3.752417 57 6 0 -4.695186 2.871778 3.658677 58 1 0 -7.720820 -0.603246 3.695256 59 6 0 -8.353888 -4.134361 -2.836464 60 6 0 -6.552431 1.354475 5.124184 61 6 0 -4.939191 3.151565 4.966898 62 6 0 -7.166387 -3.647693 -4.888511 63 1 0 -5.769345 -2.040126 -4.865087 64 1 0 -3.979075 3.458108 3.089272 65 6 0 -5.881443 2.381125 5.710961 66 6 0 -8.112721 -4.413803 -4.145209 67 1 0 -9.074472 -4.717316 -2.269165 68 1 0 -7.270584 0.766802 5.689420 69 1 0 -4.416862 3.967634 5.455853 70 1 0 -6.990795 -3.888319 -5.932354 71 1 0 -6.059166 2.622736 6.754228 72 1 0 -8.640892 -5.225396 -4.635387 73 6 0 4.034811 -1.323427 2.064723 74 1 0 4.147120 -0.582232 2.851869 75 6 0 2.760916 -1.581893 1.552852 76 6 0 5.168908 -1.985340 1.589895 77 6 0 2.612143 -2.565569 0.495934 78 6 0 1.613411 -0.914255 2.023060 79 6 0 6.458413 -1.719871 2.092021 80 6 0 5.019474 -2.972571 0.536291 81 6 0 3.745944 -3.230446 0.024640 82 6 0 1.325989 -2.813478 -0.022273 83 6 0 6.167801 -3.635038 0.061207 84 6 0 7.578446 -2.373478 1.610370 85 1 0 6.572376 -0.975105 2.875978 86 6 0 0.355164 -1.170764 1.506330 87 1 0 1.723947 -0.176507 2.813669 88 1 0 3.634373 -3.968210 -0.766022 89 6 0 7.428082 -3.365152 0.564242 90 1 0 6.056140 -4.377096 -0.725770 91 6 0 8.891036 -2.100608 2.106557 92 6 0 0.207107 -2.149490 0.448043 93 6 0 -0.813829 -0.499645 1.980359 94 1 0 1.214068 -3.548429 -0.815464 95 6 0 8.597655 -4.031026 0.084819 96 6 0 -1.100496 -2.393201 -0.075393 97 6 0 -2.039341 -0.769693 1.454235 98 6 0 9.974701 -2.758248 1.615691 99 1 0 9.002649 -1.353599 2.887830 100 1 0 -0.702111 0.231535 2.775755 101 6 0 -2.184238 -1.729496 0.407948 102 6 0 9.825566 -3.739988 0.590923 103 1 0 8.482643 -4.776872 -0.697109 104 1 0 -1.209433 -3.125325 -0.870217 105 1 0 -2.920250 -0.258895 1.829046 106 1 0 10.964987 -2.541204 2.003498 107 1 0 -3.172666 -1.922709 0.003267 108 1 0 10.704594 -4.253912 0.216168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0497832 0.0165044 0.0154929 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8340.3999461057 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21130181 A.U. after 11 cycles Convg = 0.5796D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000103254 0.000027534 -0.000032112 2 1 -0.000098788 0.000006791 -0.000010330 3 6 -0.000391749 -0.000257984 0.000029048 4 6 -0.000405765 0.000001546 0.000042704 5 6 0.000415545 -0.000067180 -0.000036234 6 6 0.000027204 0.000334396 -0.000020868 7 6 0.000070737 -0.000271896 -0.000027952 8 6 0.000423710 0.000200899 -0.000054332 9 6 -0.000134888 -0.000015440 0.000048317 10 6 -0.000061186 0.000324619 0.000032181 11 6 -0.000057575 -0.000378318 0.000048884 12 6 -0.000123647 0.000217022 0.000037766 13 1 -0.000143880 0.000050963 -0.000013656 14 6 -0.000094132 -0.000346161 -0.000002133 15 1 -0.000065894 -0.000037501 -0.000010367 16 1 0.000102720 -0.000014388 0.000005021 17 6 0.000133941 0.000341889 -0.000063241 18 1 0.000135465 0.000027958 -0.000008380 19 6 -0.000054147 -0.000335824 -0.000018792 20 6 0.000083066 -0.000300772 0.000012531 21 6 -0.000081993 0.000322292 -0.000004969 22 1 0.000102378 -0.000051914 0.000009620 23 6 0.000107127 -0.000448710 -0.000002117 24 6 0.000134763 0.000351561 -0.000021669 25 6 0.000362310 -0.000175084 -0.000026124 26 6 0.000219855 0.000326098 0.000014894 27 1 -0.000165361 0.000055499 -0.000021748 28 1 -0.000035595 -0.000067669 -0.000003989 29 6 -0.000290728 -0.000291355 0.000018341 30 6 -0.000395869 0.000254852 -0.000007870 31 1 0.000197049 0.000032316 -0.000022413 32 1 0.000140202 -0.000126261 0.000020259 33 1 -0.000118392 -0.000111235 -0.000009434 34 1 -0.000103567 0.000088295 -0.000003644 35 1 0.000013433 -0.000002333 0.000009425 36 1 0.000043397 0.000137470 0.000029314 37 6 0.000109966 -0.000028475 0.000033447 38 1 -0.000259229 0.000193328 0.000056500 39 6 -0.000509576 0.000259182 -0.000033937 40 6 -0.000380053 0.000193896 0.000220186 41 6 0.000376068 -0.000209160 -0.000243910 42 6 0.000188524 -0.000058040 0.000488182 43 6 -0.000047405 0.000017674 -0.000220085 44 6 0.000442987 -0.000244642 0.000050328 45 6 -0.000111516 0.000036990 -0.000065183 46 6 0.000027425 -0.000041032 0.000253068 47 6 -0.000155525 0.000068137 -0.000390551 48 6 -0.000116220 0.000044709 0.000314760 49 1 -0.000193881 0.000108081 0.000107990 50 6 -0.000238733 0.000089597 -0.000348659 51 1 -0.000264275 0.000183091 0.000062704 52 1 0.000200654 -0.000143082 -0.000078693 53 6 0.000245778 -0.000126993 0.000304525 54 1 0.000223462 -0.000151807 -0.000030986 55 6 -0.000137057 0.000071892 -0.000267877 56 6 0.000086787 -0.000040891 -0.000355088 57 6 0.000056546 -0.000032737 0.000510587 58 1 0.000171276 -0.000124155 -0.000105437 59 6 -0.000083677 0.000034671 -0.000518448 60 6 0.000131447 -0.000074514 0.000276533 61 6 0.000068875 -0.000050098 -0.000398652 62 6 0.000173739 -0.000104560 0.000110337 63 1 -0.000159988 0.000096215 0.000106194 64 1 -0.000219990 0.000130027 0.000026872 65 6 -0.000191184 0.000106462 -0.000094576 66 6 -0.000078178 0.000042594 0.000387460 67 1 0.000214537 -0.000142797 -0.000016025 68 1 0.000133021 -0.000090422 -0.000113750 69 1 -0.000032537 0.000013402 0.000051985 70 1 -0.000107009 0.000068792 0.000123401 71 1 0.000108012 -0.000065722 -0.000122136 72 1 0.000044878 -0.000018327 -0.000046300 73 6 -0.000008032 0.000231150 0.000179370 74 1 -0.000006319 0.000018060 -0.000084236 75 6 -0.000086749 -0.000299710 -0.000312323 76 6 -0.000149007 -0.000076007 -0.000329634 77 6 0.000106778 0.000072394 0.000372464 78 6 -0.000040874 0.000466581 0.000061110 79 6 -0.000043124 0.000033254 0.000253474 80 6 0.000095217 0.000417613 0.000436869 81 6 0.000008568 -0.000169300 -0.000168038 82 6 -0.000019351 0.000103560 -0.000139827 83 6 0.000047019 -0.000560118 -0.000120337 84 6 -0.000169114 0.000022666 -0.000193115 85 1 -0.000035600 0.000076003 -0.000227506 86 6 0.000021685 -0.000514168 -0.000061436 87 1 0.000016943 -0.000015540 0.000005781 88 1 0.000065953 -0.000008531 0.000061772 89 6 0.000039005 0.000565287 0.000259973 90 1 0.000100949 0.000020640 0.000161281 91 6 0.000053151 0.000024610 0.000142279 92 6 0.000087807 -0.000167335 0.000077486 93 6 -0.000029070 0.000582884 0.000010397 94 1 0.000026803 -0.000055806 -0.000027069 95 6 0.000012963 -0.000721575 -0.000028855 96 6 -0.000054784 -0.000049013 -0.000128797 97 6 0.000110233 -0.000296204 0.000431716 98 6 -0.000034169 -0.000145791 -0.000106873 99 1 -0.000106834 0.000113788 -0.000318513 100 1 0.000024864 -0.000000767 0.000025409 101 6 0.000009326 0.000162675 -0.000201709 102 6 0.000025732 0.000356528 -0.000121404 103 1 0.000130388 0.000018356 0.000274669 104 1 -0.000029747 -0.000102677 -0.000138700 105 1 0.000086160 0.000263991 0.000077338 106 1 -0.000046571 -0.000002975 -0.000166455 107 1 0.000070664 0.000041161 0.000057673 108 1 0.000008191 -0.000218948 0.000015065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721575 RMS 0.000191328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 25 27 Eigenvalues --- -0.00004 0.00000 0.00000 0.00000 0.00004 Eigenvalues --- 0.00006 0.00014 0.00015 0.00026 0.00037 Eigenvalues --- 0.00045 0.00050 0.00065 0.00083 0.00100 Eigenvalues --- 0.00124 0.00147 0.00205 0.00299 0.00300 Eigenvalues --- 0.00301 0.00325 0.00326 0.00336 0.00404 Eigenvalues --- 0.00405 0.00406 0.00912 0.00912 0.00918 Eigenvalues --- 0.00926 0.00926 0.00926 0.01234 0.01237 Eigenvalues --- 0.01237 0.01404 0.01405 0.01406 0.01436 Eigenvalues --- 0.01438 0.01504 0.01543 0.01543 0.01544 Eigenvalues --- 0.01610 0.01610 0.01611 0.02469 0.02507 Eigenvalues --- 0.02526 0.02613 0.02614 0.02614 0.02623 Eigenvalues --- 0.02623 0.02624 0.02663 0.02663 0.02665 Eigenvalues --- 0.02822 0.02887 0.02905 0.03756 0.03761 Eigenvalues --- 0.03765 0.03773 0.03777 0.03777 0.04067 Eigenvalues --- 0.04068 0.04074 0.04592 0.04598 0.04614 Eigenvalues --- 0.05187 0.05206 0.05207 0.05477 0.05481 Eigenvalues --- 0.05482 0.05871 0.05920 0.05940 0.06041 Eigenvalues --- 0.06044 0.06086 0.06691 0.06808 0.06810 Eigenvalues --- 0.06814 0.06817 0.06820 0.06948 0.06959 Eigenvalues --- 0.06964 0.07100 0.07105 0.07117 0.07553 Eigenvalues --- 0.07582 0.07635 0.07662 0.07670 0.07676 Eigenvalues --- 0.08552 0.08555 0.08557 0.09451 0.09459 Eigenvalues --- 0.09477 0.09792 0.09878 0.10095 0.10171 Eigenvalues --- 0.10279 0.10297 0.10448 0.10455 0.10455 Eigenvalues --- 0.10468 0.10470 0.10470 0.11004 0.11006 Eigenvalues --- 0.11009 0.11233 0.11291 0.11317 0.11377 Eigenvalues --- 0.11381 0.11389 0.11411 0.11418 0.11421 Eigenvalues --- 0.11444 0.11447 0.11448 0.12182 0.12237 Eigenvalues --- 0.12324 0.13682 0.13682 0.13683 0.14298 Eigenvalues --- 0.14322 0.14331 0.14694 0.14764 0.14944 Eigenvalues --- 0.14945 0.14951 0.15039 0.17039 0.17042 Eigenvalues --- 0.17045 0.21264 0.21267 0.21271 0.22194 Eigenvalues --- 0.22287 0.22329 0.22968 0.22971 0.23090 Eigenvalues --- 0.25988 0.25997 0.26000 0.27005 0.27008 Eigenvalues --- 0.27010 0.28424 0.28433 0.28451 0.30359 Eigenvalues --- 0.30362 0.30364 0.31902 0.31909 0.31910 Eigenvalues --- 0.33108 0.33151 0.33170 0.33814 0.33837 Eigenvalues --- 0.33843 0.33961 0.34023 0.34336 0.34732 Eigenvalues --- 0.34742 0.34744 0.34956 0.34963 0.34966 Eigenvalues --- 0.35922 0.35943 0.36002 0.37390 0.37694 Eigenvalues --- 0.37695 0.37697 0.37756 0.39047 0.40043 Eigenvalues --- 0.40691 0.40829 0.43045 0.43047 0.43048 Eigenvalues --- 0.45324 0.45374 0.45546 0.47355 0.47358 Eigenvalues --- 0.47378 0.47409 0.47410 0.47413 0.50451 Eigenvalues --- 0.50471 0.50474 0.54779 0.54883 0.54916 Eigenvalues --- 0.58209 0.58298 0.58580 0.63048 0.63051 Eigenvalues --- 0.63068 0.67309 0.67329 0.67389 0.71256 Eigenvalues --- 0.71302 0.71403 0.71854 0.71880 0.71898 Eigenvalues --- 0.73678 0.73707 0.73740 0.76240 0.76249 Eigenvalues --- 0.76273 0.81799 0.81804 0.81807 0.92764 Eigenvalues --- 0.92802 0.92810 1.02656 1.02660 1.02752 Eigenvalues --- 1.03495 1.03502 1.03529 1.05836 1.05882 Eigenvalues --- 1.06032 1.12897 1.12916 1.12927 1.18459 Eigenvalues --- 1.18476 1.18509 1.21486 1.21592 1.21619 Eigenvalues --- 1.21628 1.21638 1.21650 1.27473 1.27602 Eigenvalues --- 1.28018 1.29549 1.29558 1.29573 1.35449 Eigenvalues --- 1.35461 1.35461 1.36280 1.36289 1.36292 Eigenvalues --- 1.39017 1.39470 1.39480 1.42363 1.42390 Eigenvalues --- 1.42395 1.47304 1.47309 1.47338 1.49830 Eigenvalues --- 1.49848 1.49852 1.50131 1.50138 1.50140 Eigenvalues --- 1.56431 1.57552 1.57553 1.62553 1.62562 Eigenvalues --- 1.62572 1.64120 1.64126 1.64129 1.67118 Eigenvalues --- 1.67163 1.67175 1.72667 1.72682 1.72688 Eigenvalues --- 1.78182 1.78196 1.78211 RFO step: Lambda=-1.49880082D-04 EMin=-3.70842518D-05 Quartic linear search produced a step of 1.14852. Maximum step size ( 0.413) exceeded in Quadratic search. -- Step size scaled by 0.459 TrRot= 0.000173 0.000205 0.000679 0.329936 0.000204 -0.329935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 11.95331 0.00010 -0.02603 -0.00329 -0.02948 11.92382 Y1 -0.92046 0.00003 0.00286 -0.02506 -0.02211 -0.94257 Z1 -1.72807 -0.00003 -0.00717 -0.00456 -0.01329 -1.74136 X2 14.00689 -0.00010 -0.02607 -0.00367 -0.02990 13.97698 Y2 -0.98427 0.00001 -0.00474 -0.02832 -0.03296 -1.01723 Z2 -1.69190 -0.00001 -0.00288 0.00122 -0.00361 -1.69551 X3 10.74534 -0.00039 -0.01759 0.00087 -0.01690 10.72844 Y3 1.42406 -0.00026 0.00769 -0.02333 -0.01555 1.40851 Z3 -1.80684 0.00003 -0.01051 0.00275 -0.00926 -1.81610 X4 10.60037 -0.00041 -0.03424 -0.00747 -0.04187 10.55851 Y4 -3.18602 0.00000 0.00746 -0.02253 -0.01497 -3.20099 Z4 -1.69326 0.00004 -0.00853 -0.01810 -0.02778 -1.72104 X5 8.00477 0.00042 -0.01764 0.00160 -0.01623 7.98854 Y5 1.50782 -0.00007 0.01769 -0.01875 -0.00097 1.50685 Z5 -1.85150 -0.00004 -0.01495 -0.00349 -0.01940 -1.87090 X6 12.09569 0.00003 -0.00937 0.00473 -0.00483 12.09086 Y6 3.71781 0.00033 0.00306 -0.02544 -0.02229 3.69552 Z6 -1.84246 -0.00002 -0.00906 0.01627 0.00530 -1.83716 X7 11.80256 0.00007 -0.04304 -0.01216 -0.05535 11.74722 Y7 -5.55923 -0.00027 0.00261 -0.02449 -0.02179 -5.58102 Z7 -1.60490 -0.00003 -0.00313 -0.02218 -0.02653 -1.63143 X8 7.86001 0.00042 -0.03427 -0.00665 -0.04109 7.81892 Y8 -3.09988 0.00020 0.01755 -0.01762 0.00002 -3.09986 Z8 -1.74472 -0.00005 -0.01490 -0.02792 -0.04345 -1.78817 X9 6.64939 -0.00013 -0.02578 -0.00252 -0.02848 6.62091 Y9 -0.75573 -0.00002 0.02233 -0.01606 0.00635 -0.74938 Z9 -1.82062 0.00005 -0.01786 -0.01974 -0.03816 -1.85878 X10 6.79264 -0.00006 -0.00915 0.00550 -0.00386 6.78878 Y10 3.87724 0.00032 0.02235 -0.01713 0.00530 3.88254 Z10 -1.92218 0.00003 -0.01585 0.00792 -0.00882 -1.93100 X11 6.50173 -0.00006 -0.04272 -0.01111 -0.05400 6.44773 Y11 -5.38841 -0.00038 0.02235 -0.01485 0.00759 -5.38083 Z11 -1.71034 0.00005 -0.01743 -0.04422 -0.06185 -1.77220 X12 10.44558 -0.00012 -0.05133 -0.01666 -0.06812 10.37745 Y12 -7.79394 0.00022 0.00725 -0.02156 -0.01421 -7.80815 Z12 -1.56580 0.00004 -0.00424 -0.03515 -0.04020 -1.60600 X13 13.85626 -0.00014 -0.04304 -0.01268 -0.05586 13.80040 Y13 -5.62794 0.00005 -0.00526 -0.02779 -0.03294 -5.66089 Z13 -1.56391 -0.00001 0.00264 -0.01377 -0.01274 -1.57665 X14 10.88270 -0.00009 -0.00123 0.00856 0.00714 10.88984 Y14 6.03188 -0.00035 0.00784 -0.02385 -0.01593 6.01595 Z14 -1.91737 0.00000 -0.01054 0.02610 0.01374 -1.90363 X15 14.14955 -0.00007 -0.00943 0.00444 -0.00516 14.14438 Y15 3.65809 -0.00004 -0.00432 -0.02867 -0.03290 3.62519 Z15 -1.81146 -0.00001 -0.00639 0.01922 0.01053 -1.80092 X16 4.59663 0.00010 -0.02573 -0.00212 -0.02804 4.56859 Y16 -0.69047 -0.00001 0.02987 -0.01285 0.01710 -0.67337 Z16 -1.85017 0.00001 -0.02211 -0.02589 -0.04816 -1.89834 X17 7.71028 0.00013 -0.05123 -0.01584 -0.06722 7.64306 Y17 -7.70564 0.00034 0.01747 -0.01642 0.00114 -7.70450 Z17 -1.62247 -0.00006 -0.01220 -0.04804 -0.06053 -1.68300 X18 4.44913 0.00014 -0.04258 -0.01058 -0.05333 4.39579 Y18 -5.32252 0.00003 0.02992 -0.01107 0.01893 -5.30359 Z18 -1.74627 -0.00001 -0.02318 -0.05337 -0.07637 -1.82264 X19 11.64843 -0.00005 -0.06050 -0.02237 -0.08299 11.56544 Y19 -10.21031 -0.00034 0.00238 -0.02383 -0.02134 -10.23165 Z19 -1.46622 -0.00002 0.00281 -0.03614 -0.03421 -1.50043 X20 8.14752 0.00008 -0.00125 0.00916 0.00771 8.15523 Y20 6.11236 -0.00030 0.01785 -0.01974 -0.00181 6.11055 Z20 -1.95669 0.00001 -0.01309 0.02315 0.00876 -1.94794 X21 12.23703 -0.00008 0.00727 0.01193 0.01899 12.25602 Y21 8.36866 0.00032 0.00310 -0.02565 -0.02247 8.34619 Z21 -1.95900 0.00000 -0.00922 0.03943 0.02797 -1.93103 X22 4.73931 0.00010 -0.00919 0.00586 -0.00354 4.73577 Y22 3.94230 -0.00005 0.02988 -0.01433 0.01563 3.95792 Z22 -1.94491 0.00001 -0.01854 0.00453 -0.01451 -1.95943 X23 6.34181 0.00011 -0.06006 -0.02095 -0.08115 6.26066 Y23 -10.03359 -0.00045 0.02239 -0.01330 0.00918 -10.02441 Z23 -1.57656 0.00000 -0.01387 -0.06277 -0.07651 -1.65307 X24 6.93201 0.00013 0.00734 0.01291 0.02003 6.95204 Y24 8.52395 0.00035 0.02249 -0.01824 0.00433 8.52828 Z24 -2.03217 -0.00002 -0.01272 0.03627 0.02232 -2.00984 X25 10.99963 0.00036 0.01519 0.01537 0.03034 11.02997 Y25 10.61882 -0.00018 0.00788 -0.02404 -0.01609 10.60274 Z25 -2.03546 -0.00003 -0.00958 0.05047 0.03874 -1.99673 X26 10.26571 0.00022 -0.06876 -0.02722 -0.09608 10.16963 Y26 -12.37656 0.00033 0.00722 -0.02055 -0.01322 -12.38978 Z26 -1.42174 0.00001 0.00181 -0.04795 -0.04660 -1.46834 X27 13.70058 -0.00017 -0.06049 -0.02294 -0.08353 13.61705 Y27 -10.27702 0.00006 -0.00568 -0.02769 -0.03326 -10.31028 Z27 -1.42481 -0.00002 0.00938 -0.02645 -0.01834 -1.44315 X28 14.28906 -0.00004 0.00718 0.01169 0.01868 14.30774 Y28 8.30545 -0.00007 -0.00431 -0.02884 -0.03306 8.27239 Z28 -1.92955 0.00000 -0.00784 0.04051 0.03003 -1.89952 X29 8.30486 -0.00029 0.01528 0.01552 0.03058 8.33544 Y29 10.69903 -0.00029 0.01774 -0.02021 -0.00239 10.69664 Z29 -2.07340 0.00002 -0.01085 0.04960 0.03711 -2.03629 X30 7.57220 -0.00040 -0.06853 -0.02678 -0.09543 7.47677 Y30 -12.28785 0.00025 0.01738 -0.01539 0.00209 -12.28576 Z30 -1.47653 -0.00001 -0.00681 -0.06165 -0.06842 -1.54495 X31 4.29132 0.00020 -0.05984 -0.02016 -0.08016 4.21116 Y31 -9.96231 0.00003 0.03009 -0.00880 0.02138 -9.94093 Z31 -1.61611 -0.00002 -0.02072 -0.07428 -0.09448 -1.71058 X32 4.87802 0.00014 0.00723 0.01335 0.02036 4.89839 Y32 8.56440 -0.00013 0.03045 -0.01666 0.01387 8.57827 Z32 -2.05766 0.00002 -0.01402 0.03562 0.02077 -2.03689 X33 12.05546 -0.00012 0.02194 0.01736 0.03908 12.09454 Y33 12.37729 -0.00011 0.00414 -0.02547 -0.02126 12.35603 Z33 -2.06814 -0.00001 -0.00863 0.06052 0.04942 -2.01872 X34 11.20906 -0.00010 -0.07548 -0.03173 -0.10731 11.10176 Y34 -14.19702 0.00009 0.00362 -0.02237 -0.01864 -14.21565 Z34 -1.34419 0.00000 0.00755 -0.04754 -0.04052 -1.38471 X35 7.36306 0.00001 0.02164 0.01800 0.03941 7.40247 Y35 12.52134 0.00000 0.02118 -0.01888 0.00236 12.52370 Z35 -2.13962 0.00001 -0.01063 0.05959 0.04739 -2.09224 X36 6.50224 0.00004 -0.07563 -0.03105 -0.10679 6.39544 Y36 -14.03793 0.00014 0.02130 -0.01266 0.00875 -14.02919 Z36 -1.43436 0.00003 -0.00754 -0.07097 -0.07814 -1.51250 X37 1.30227 0.00011 0.01920 -0.01220 0.00661 1.30888 Y37 13.57833 -0.00003 0.00337 0.00410 0.00749 13.58582 Z37 -2.92463 0.00003 0.01179 -0.00337 0.00795 -2.91668 X38 2.93192 -0.00026 0.02583 -0.01026 0.01509 2.94701 Y38 12.42304 0.00019 0.01187 0.00705 0.01890 12.44194 Z38 -3.40656 0.00006 0.01505 0.00009 0.01443 -3.39213 X39 0.81062 -0.00051 0.01278 -0.01453 -0.00166 0.80896 Y39 14.12634 0.00026 0.00178 0.00763 0.00959 14.13593 Z39 -0.38842 -0.00003 0.01075 -0.00502 0.00531 -0.38311 X40 -0.23359 -0.00038 0.01723 -0.01307 0.00340 -0.23020 Y40 14.48404 0.00019 -0.00611 -0.00430 -0.01053 14.47351 Z40 -4.87175 0.00022 0.00883 -0.00628 0.00231 -4.86944 X41 -1.36282 0.00038 0.00392 -0.01654 -0.01241 -1.37522 Y41 15.67818 -0.00021 -0.00946 0.00481 -0.00443 15.67375 Z41 0.23872 -0.00024 0.00652 -0.01026 -0.00383 0.23489 X42 2.35305 0.00019 0.01445 -0.01506 -0.00012 2.35293 Y42 13.22496 -0.00006 0.01121 0.01288 0.02440 13.24936 Z42 1.58812 0.00049 0.01376 -0.00206 0.01105 1.59918 X43 0.25829 -0.00005 0.02329 -0.01244 0.00959 0.26788 Y43 13.94400 0.00002 -0.00493 -0.01158 -0.01680 13.92721 Z43 -7.43160 -0.00022 0.00994 -0.00447 0.00518 -7.42642 X44 -2.40315 0.00044 0.00850 -0.01449 -0.00665 -2.40980 Y44 16.03922 -0.00024 -0.01721 -0.00620 -0.02349 16.01573 Z44 -4.24303 0.00005 0.00471 -0.01168 -0.00688 -4.24991 X45 -2.89633 -0.00011 0.00217 -0.01627 -0.01426 -2.91059 Y45 16.58320 0.00004 -0.01865 -0.00142 -0.01998 16.56322 Z45 -1.70851 -0.00007 0.00362 -0.01334 -0.00957 -1.71809 X46 -1.85427 0.00003 -0.00313 -0.01925 -0.02168 -1.87595 Y46 16.22091 -0.00004 -0.01134 0.00757 -0.00338 16.21753 Z46 2.79770 0.00025 0.00532 -0.01161 -0.00633 2.79138 X47 -3.93801 -0.00016 0.00638 -0.01464 -0.00930 -3.94731 Y47 16.95086 0.00007 -0.02685 -0.01362 -0.04068 16.91018 Z47 -6.21651 -0.00039 0.00198 -0.01503 -0.01273 -6.22924 X48 -1.26440 -0.00012 0.02091 -0.01298 0.00629 -1.25811 Y48 14.85651 0.00004 -0.01459 -0.01985 -0.03485 14.82165 Z48 -9.35060 0.00031 0.00711 -0.00751 -0.00047 -9.35106 X49 1.88768 -0.00019 0.02983 -0.01159 0.01689 1.90456 Y49 12.78346 0.00011 0.00357 -0.01099 -0.00774 12.77572 Z49 -7.90290 0.00011 0.01287 -0.00015 0.01219 -7.89071 X50 1.84170 -0.00024 0.00742 -0.01879 -0.01041 1.83129 Y50 13.77320 0.00009 0.00927 0.01386 0.02361 13.79681 Z50 4.09473 -0.00035 0.01284 -0.00379 0.00846 4.10319 X51 3.99367 -0.00026 0.02125 -0.01337 0.00827 4.00194 Y51 12.07469 0.00018 0.01997 0.01533 0.03557 12.11026 Z51 1.12908 0.00006 0.01684 0.00098 0.01692 1.14600 X52 -4.52342 0.00020 -0.00451 -0.01781 -0.02239 -4.54581 Y52 17.74650 -0.00014 -0.02721 -0.00335 -0.03044 17.71606 Z52 -1.23677 -0.00008 0.00049 -0.01714 -0.01626 -1.25303 X53 -3.43109 0.00025 0.01224 -0.01369 -0.00297 -3.43406 Y53 16.40826 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Y59 17.33078 0.00003 -0.03578 -0.02775 -0.06403 17.26675 Z59 -10.73606 -0.00052 0.00030 -0.01657 -0.01577 -10.75184 X60 -0.82006 0.00013 -0.00948 -0.02380 -0.03170 -0.85175 Y60 15.85646 -0.00007 -0.00454 0.01399 0.01014 15.86661 Z60 7.32024 0.00028 0.00721 -0.01006 -0.00305 7.31719 X61 2.85343 0.00007 0.00097 -0.02458 -0.02179 2.83164 Y61 13.42794 -0.00005 0.01642 0.01791 0.03510 13.46304 Z61 8.55427 -0.00040 0.01519 -0.00233 0.01209 8.56636 X62 -2.29848 0.00017 0.02423 -0.01275 0.00899 -2.28949 Y62 15.24623 -0.00010 -0.02346 -0.03544 -0.05962 15.18661 Z62 -13.80216 0.00011 0.00545 -0.00898 -0.00341 -13.80557 X63 0.85455 -0.00016 0.03336 -0.01226 0.01887 0.87342 Y63 13.16198 0.00010 -0.00527 -0.02813 -0.03402 13.12796 Z63 -12.41846 0.00011 0.01116 -0.00128 0.00952 -12.40894 X64 5.02862 -0.00022 0.01561 -0.02026 -0.00338 5.02524 Y64 11.71142 0.00013 0.02783 0.01750 0.04591 11.75733 Z64 5.63207 0.00003 0.02017 0.00279 0.02189 5.65396 X65 0.71234 -0.00019 -0.00819 -0.02591 -0.03216 0.68018 Y65 14.94560 0.00011 0.00440 0.01703 0.02224 14.96784 Z65 9.17047 -0.00009 0.01059 -0.00706 0.00309 9.17356 X66 -4.43276 -0.00008 0.01567 -0.01328 0.00001 -4.43275 Y66 16.77287 0.00004 -0.03473 -0.03496 -0.07036 16.70251 Z66 -13.18474 0.00039 0.00138 -0.01442 -0.01262 -13.19736 X67 -6.60207 0.00021 0.00328 -0.01403 -0.01258 -6.61465 Y67 18.49339 -0.00014 -0.04428 -0.02773 -0.07249 18.42090 Z67 -10.26335 -0.00002 -0.00293 -0.02033 -0.02252 -10.28588 X68 -2.45137 0.00013 -0.01654 -0.02494 -0.03981 -2.49119 Y68 17.01300 -0.00009 -0.01362 0.01304 0.00014 17.01314 Z68 7.78630 -0.00011 0.00374 -0.01408 -0.01030 7.77600 X69 4.05187 -0.00003 0.00192 -0.02664 -0.02261 4.02926 Y69 12.72477 0.00001 0.02342 0.01977 0.04406 12.76883 Z69 10.06276 0.00005 0.01768 0.00025 0.01698 10.07975 X70 -1.90006 -0.00011 0.02892 -0.01293 0.01311 -1.88695 Y70 14.82675 0.00007 -0.02296 -0.04146 -0.06526 14.76149 Z70 -15.77022 0.00012 0.00637 -0.00756 -0.00113 -15.77134 X71 0.31541 0.00011 -0.01440 -0.02803 -0.04011 0.27530 Y71 15.36935 -0.00007 0.00272 0.01828 0.02195 15.39130 Z71 11.13793 -0.00012 0.00964 -0.00812 0.00113 11.13906 X72 -5.62431 0.00004 0.01368 -0.01294 -0.00194 -5.62625 Y72 17.48834 -0.00002 -0.04229 -0.04069 -0.08375 17.40459 Z72 -14.69297 -0.00005 -0.00064 -0.01729 -0.01732 -14.71028 X73 -0.11083 -0.00001 0.01253 0.00116 0.01417 -0.09666 Y73 -4.76359 0.00023 -0.00287 0.02128 0.01872 -4.74486 Z73 1.52152 0.00018 0.00267 0.02362 0.02730 1.54882 X74 0.62216 -0.00001 0.01292 -0.00631 0.00746 0.62962 Y74 -4.72299 0.00002 -0.00207 0.01904 0.01740 -4.70560 Z74 3.44001 -0.00008 0.00222 0.02645 0.02955 3.46955 X75 -0.55285 -0.00009 0.00797 0.01037 0.01857 -0.53428 Y75 -2.48197 -0.00030 -0.00348 0.02304 0.01978 -2.46219 Z75 0.26924 -0.00031 0.00328 0.02358 0.02781 0.29705 X76 -0.57234 -0.00015 0.01771 0.00397 0.02193 -0.55042 Y76 -7.09511 -0.00008 -0.00340 0.02229 0.01912 -7.07599 Z76 0.37534 -0.00033 0.00252 0.01878 0.02255 0.39789 X77 -1.51663 0.00011 0.00665 0.02281 0.02919 -1.48743 Y77 -2.53653 0.00007 -0.00455 0.02616 0.02166 -2.51487 Z77 -2.29821 0.00037 0.00384 0.01930 0.02428 -2.27393 X78 -0.08203 -0.00004 0.00510 0.00993 0.01548 -0.06656 Y78 -0.12370 0.00047 -0.00302 0.02204 0.01932 -0.10438 Z78 1.40963 0.00006 0.00265 0.02745 0.03080 1.44043 X79 -0.10663 -0.00004 0.02421 -0.00178 0.02292 -0.08371 Y79 -9.40368 0.00003 -0.00273 0.02022 0.01781 -9.38588 Z79 1.61779 0.00025 0.00116 0.01713 0.01960 1.63739 X80 -1.54483 0.00010 0.01740 0.01735 0.03451 -1.51033 Y80 -7.14954 0.00042 -0.00446 0.02545 0.02104 -7.12850 Z80 -2.18897 0.00044 0.00286 0.01429 0.01859 -2.17038 X81 -1.98590 0.00001 0.01134 0.02593 0.03677 -1.94912 Y81 -4.86841 -0.00017 -0.00510 0.02729 0.02217 -4.84624 Z81 -3.44039 -0.00017 0.00393 0.01451 0.01982 -3.42057 X82 -1.93946 -0.00002 0.00160 0.03279 0.03388 -1.90558 Y82 -0.22879 0.00010 -0.00535 0.02802 0.02264 -0.20615 Z82 -3.55566 -0.00014 0.00445 0.01881 0.02432 -3.53134 X83 -2.00297 0.00005 0.02446 0.02368 0.04767 -1.95530 Y83 -9.50774 -0.00056 -0.00500 0.02626 0.02125 -9.48649 Z83 -3.33404 -0.00012 0.00225 0.00817 0.01210 -3.32194 X84 -0.55299 -0.00017 0.03188 0.00585 0.03800 -0.51499 Y84 -11.70645 0.00002 -0.00331 0.02136 0.01829 -11.68816 Z84 0.46373 -0.00019 0.00018 0.01051 0.01223 0.47596 X85 0.63531 -0.00004 0.02418 -0.00883 0.01622 0.65152 Y85 -9.36507 0.00008 -0.00199 0.01817 0.01662 -9.34846 Z85 3.53350 -0.00023 0.00073 0.01960 0.02150 3.55500 X86 -0.51260 0.00002 0.00125 0.02039 0.02185 -0.49075 Y86 2.12934 -0.00051 -0.00366 0.02365 0.02022 2.14955 Z86 0.15242 -0.00006 0.00284 0.02699 0.03046 0.18289 X87 0.64199 0.00002 0.00649 0.00220 0.00951 0.65151 Y87 -0.08087 -0.00002 -0.00208 0.01956 0.01790 -0.06296 Z87 3.33144 0.00001 0.00203 0.03035 0.03294 3.36438 X88 -2.71022 0.00007 0.01092 0.03634 0.04640 -2.66381 Y88 -4.90932 -0.00001 -0.00597 0.02966 0.02355 -4.88577 Z88 -5.36245 0.00006 0.00433 0.01089 0.01674 -5.34571 X89 -1.53884 0.00004 0.03206 0.01846 0.05030 -1.48854 Y89 -11.76047 0.00057 -0.00443 0.02436 0.02000 -11.74046 Z89 -2.09085 0.00026 0.00064 0.00628 0.00866 -2.08219 X90 -2.73738 0.00010 0.02457 0.03436 0.05809 -2.67930 Y90 -9.54981 0.00002 -0.00600 0.02887 0.02273 -9.52709 Z90 -5.25276 0.00016 0.00256 0.00459 0.00898 -5.24378 X91 -0.06350 0.00005 0.04065 0.00618 0.04734 -0.01616 Y91 -14.05572 0.00002 -0.00257 0.01922 0.01697 -14.03875 Z91 1.70429 0.00014 -0.00189 0.00629 0.00601 1.71030 X92 -1.46666 0.00009 -0.00120 0.03182 0.03033 -1.43632 Y92 2.07501 -0.00017 -0.00481 0.02673 0.02198 2.09699 Z92 -2.41377 0.00008 0.00381 0.02278 0.02741 -2.38636 X93 -0.04484 -0.00003 -0.00022 0.02094 0.02115 -0.02369 Y93 4.52879 0.00058 -0.00321 0.02276 0.01985 4.54864 Z93 1.29902 0.00001 0.00169 0.03068 0.03275 1.33177 X94 -2.65720 0.00003 0.00022 0.04192 0.04126 -2.61594 Y94 -0.26818 -0.00006 -0.00613 0.03015 0.02386 -0.24432 Z94 -5.48016 -0.00003 0.00507 0.01551 0.02178 -5.45838 X95 -1.99348 0.00001 0.04106 0.02759 0.06820 -1.92528 Y95 -14.15939 -0.00072 -0.00495 0.02505 0.02009 -14.13930 Z95 -3.24302 -0.00003 -0.00047 -0.00104 0.00047 -3.24255 X96 -1.88470 -0.00005 -0.00600 0.04218 0.03564 -1.84906 Y96 4.42397 -0.00005 -0.00576 0.02883 0.02303 4.44700 Z96 -3.68027 -0.00013 0.00410 0.02239 0.02723 -3.65304 X97 -0.48229 0.00011 -0.00467 0.03246 0.02798 -0.45432 Y97 6.71638 -0.00030 -0.00398 0.02469 0.02092 6.73730 Z97 0.02023 0.00043 0.00183 0.03031 0.03246 0.05269 X98 -0.52066 -0.00003 0.04975 0.01600 0.06602 -0.45464 Y98 -16.29219 -0.00015 -0.00310 0.02020 0.01733 -16.27486 Z98 0.52629 -0.00011 -0.00313 -0.00101 -0.00230 0.52399 X99 0.68356 -0.00011 0.04033 -0.00093 0.04029 0.72385 Y99 -14.01205 0.00011 -0.00173 0.01742 0.01613 -13.99592 Z99 3.61661 -0.00032 -0.00234 0.00857 0.00769 3.62430 X100 0.66476 0.00002 0.00240 0.01264 0.01584 0.68059 Y100 4.56738 0.00000 -0.00213 0.02007 0.01836 4.58574 Z100 3.22463 0.00003 0.00081 0.03351 0.03456 3.25920 X101 -1.41165 0.00001 -0.00800 0.04342 0.03512 -1.37654 Y101 6.66243 0.00016 -0.00528 0.02789 0.02265 6.68508 Z101 -2.51106 -0.00020 0.00314 0.02602 0.02966 -2.48139 X102 -1.50465 0.00003 0.04995 0.02624 0.07598 -1.42867 Y102 -16.34499 0.00036 -0.00430 0.02316 0.01894 -16.32606 Z102 -1.98377 -0.00012 -0.00241 -0.00464 -0.00502 -1.98879 X103 -2.73906 0.00013 0.04108 0.03663 0.07689 -2.66217 Y103 -14.19637 0.00002 -0.00605 0.02769 0.02150 -14.17486 Z103 -5.15611 0.00027 -0.00005 -0.00392 -0.00184 -5.15795 X104 -2.59552 -0.00003 -0.00822 0.04968 0.04055 -2.55497 Y104 4.37991 -0.00010 -0.00661 0.03079 0.02401 4.40392 Z104 -5.60519 -0.00014 0.00494 0.01941 0.02524 -5.57995 X105 -0.13392 0.00009 -0.00569 0.03398 0.02865 -0.10528 Y105 8.52640 0.00026 -0.00370 0.02422 0.02079 8.54719 Z105 0.91857 0.00008 0.00092 0.03262 0.03367 0.95224 X106 -0.14197 -0.00005 0.05719 0.01611 0.07377 -0.06820 Y106 -18.06081 0.00000 -0.00244 0.01841 0.01627 -18.04454 Z106 1.49370 -0.00017 -0.00462 -0.00469 -0.00742 1.48628 X107 -1.73654 0.00007 -0.01206 0.05263 0.04007 -1.69647 Y107 8.43501 0.00004 -0.00610 0.02982 0.02370 8.45870 Z107 -3.49057 0.00006 0.00313 0.02615 0.02973 -3.46083 X108 -1.85898 0.00001 0.05720 0.03330 0.09011 -1.76887 Y108 -18.15252 -0.00022 -0.00459 0.02361 0.01903 -18.13349 Z108 -2.88452 0.00002 -0.00346 -0.00995 -0.01119 -2.89571 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.107306 0.001800 NO RMS Displacement 0.032859 0.001200 NO Predicted change in Energy=-5.182522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C66H42 Framework group C1[X(C66H42)] Deg. of freedom 318 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 2.899580 4.145710 -1.996391 2 1 0 3.107871 5.133568 -2.400560 3 6 0 1.573114 3.768126 -1.778418 4 6 0 3.966601 3.291769 -1.708931 5 6 0 1.296070 2.451041 -1.235954 6 6 0 0.490918 4.623097 -2.065560 7 6 0 5.308175 3.666590 -1.918354 8 6 0 3.687662 1.972567 -1.172529 9 6 0 2.361455 1.594506 -0.952001 10 6 0 -0.043034 2.076554 -1.009883 11 6 0 4.765800 1.112892 -0.886028 12 6 0 6.358713 2.814366 -1.627410 13 1 0 5.519523 4.655815 -2.318202 14 6 0 -0.819711 4.241738 -1.842470 15 1 0 0.696622 5.609553 -2.474473 16 1 0 2.152764 0.608460 -0.544939 17 6 0 6.078512 1.495869 -1.096877 18 1 0 4.556091 0.124914 -0.484340 19 6 0 7.723498 3.188195 -1.829026 20 6 0 -1.093979 2.928997 -1.296009 21 6 0 -1.924383 5.101101 -2.133367 22 1 0 -0.251034 1.092388 -0.597261 23 6 0 7.176568 0.630164 -0.801360 24 6 0 -2.455352 2.556274 -1.069997 25 6 0 -3.203711 4.702151 -1.904873 26 6 0 8.736174 2.331035 -1.529247 27 1 0 7.934164 4.177285 -2.227325 28 1 0 -1.717196 6.085417 -2.544213 29 6 0 -3.474169 3.409549 -1.364422 30 6 0 8.459186 1.032580 -1.007152 31 1 0 6.963536 -0.357524 -0.403603 32 1 0 -2.650113 1.569801 -0.656635 33 1 0 -4.031937 5.366047 -2.132021 34 1 0 9.767591 2.631311 -1.686859 35 1 0 -4.505228 3.114624 -1.193162 36 1 0 9.281291 0.363663 -0.771406 37 6 0 -5.587650 0.117726 -0.326468 38 1 0 -4.875282 0.703895 -0.901003 39 6 0 -5.819998 0.444645 1.011947 40 6 0 -6.249714 -0.939790 -0.955070 41 6 0 -6.777020 -0.339036 1.770273 42 6 0 -5.157007 1.510637 1.653908 43 6 0 -6.020384 -1.272030 -2.304488 44 6 0 -7.208598 -1.720564 -0.196939 45 6 0 -7.439717 -1.394655 1.140803 46 6 0 -7.005266 -0.008397 3.119999 47 6 0 -7.875063 -2.782149 -0.838780 48 6 0 -6.683845 -2.316917 -2.922104 49 1 0 -5.303749 -0.684962 -2.873312 50 6 0 -5.390848 1.820861 2.982442 51 1 0 -4.445404 2.107006 1.087966 52 1 0 -8.156913 -1.980746 1.709697 53 6 0 -7.641494 -3.096422 -2.165479 54 1 0 -8.593642 -3.368377 -0.271550 55 6 0 -6.459148 -2.657711 -4.291508 56 6 0 -6.344407 1.037089 3.739388 57 6 0 -4.720652 2.898449 3.639713 58 1 0 -7.721513 -0.596543 3.688140 59 6 0 -8.315710 -4.170311 -2.824252 60 6 0 -6.568327 1.375724 5.109304 61 6 0 -4.967159 3.182286 4.946256 62 6 0 -7.126009 -3.688663 -4.875178 63 1 0 -5.741655 -2.070749 -4.857483 64 1 0 -4.008159 3.486868 3.068766 65 6 0 -5.904700 2.409133 5.692444 66 6 0 -8.068628 -4.456677 -4.130170 67 1 0 -9.033314 -4.754691 -2.255524 68 1 0 -7.282812 0.785770 5.676019 69 1 0 -4.450409 4.003620 5.432399 70 1 0 -6.945425 -3.935129 -5.916681 71 1 0 -6.084617 2.654273 6.734298 72 1 0 -8.589131 -5.275230 -4.616924 73 6 0 4.024811 -1.292093 2.090897 74 1 0 4.135913 -0.547837 2.875091 75 6 0 2.751592 -1.552577 1.578449 76 6 0 5.160097 -1.954337 1.618804 77 6 0 2.604495 -2.539685 0.524825 78 6 0 1.603250 -0.882774 2.044033 79 6 0 6.449419 -1.684849 2.119167 80 6 0 5.012456 -2.944121 0.567904 81 6 0 3.739420 -3.204882 0.056467 82 6 0 1.319069 -2.789630 0.005660 83 6 0 6.162449 -3.604694 0.093611 84 6 0 7.571104 -2.335858 1.637376 85 1 0 6.562097 -0.937101 2.899980 86 6 0 0.345900 -1.140573 1.525917 87 1 0 1.712680 -0.141610 2.831510 88 1 0 3.629237 -3.944502 -0.732283 89 6 0 7.422622 -3.330106 0.594227 90 1 0 6.052182 -4.348199 -0.691605 91 6 0 8.884077 -2.055670 2.128448 92 6 0 0.199422 -2.123683 0.471559 93 6 0 -0.823819 -0.466256 1.994427 94 1 0 1.208459 -3.527438 -0.784910 95 6 0 8.594257 -3.992193 0.113841 96 6 0 -1.107439 -2.369215 -0.053132 97 6 0 -2.048465 -0.737409 1.466992 98 6 0 9.969731 -2.709271 1.636214 99 1 0 8.994189 -1.305882 2.906529 100 1 0 -0.713133 0.268617 2.786443 101 6 0 -2.191891 -1.702099 0.424903 102 6 0 9.822342 -3.694379 0.615255 103 1 0 8.480554 -4.740119 -0.665547 104 1 0 -1.215125 -3.105301 -0.844575 105 1 0 -2.929947 -0.223586 1.837105 106 1 0 10.960360 -2.486362 2.019727 107 1 0 -3.179791 -1.896240 0.019243 108 1 0 10.702984 -4.205242 0.239728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0499692 0.0165252 0.0155400 Standard basis: 4-31G** (6D, 7F) There are 1200 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. 1200 basis functions, 2010 primitive gaussians, 1200 cartesian basis functions 219 alpha electrons 219 beta electrons nuclear repulsion energy 8348.8858005570 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1200 RedAO= T NBF= 1200 NBsUse= 1200 1.00D-06 NBFU= 1200 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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= 2001 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 SCF Done: E(RHSEH1PBE) = -2535.21134856 A.U. after 11 cycles Convg = 0.6266D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T 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