Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324170/Gau-4387.inp" -scrdir="/scratch/webmo-13362/324170/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- 1-octyne -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.2532 0.7723 0. C -2.2526 1.3882 0. H -3.1465 1.9391 0. C 1.1909 0.9605 0. C 2.4935 0.1578 0. C 3.6844 1.1182 0. C 4.9869 0.3155 0. C 6.1779 1.276 0. H 7.1059 0.7041 0. H 6.1382 1.9041 -0.89 H 6.1382 1.9041 0.89 H 5.0267 -0.3125 0.89 H 5.0267 -0.3125 -0.89 H 3.6447 1.7463 -0.89 H 3.6447 1.7463 0.89 H 2.5332 -0.4703 0.89 H 2.5332 -0.4703 -0.89 H 1.1512 1.5885 -0.89 H 1.1512 1.5885 0.89 H 0.0397 -0.6281 0.89 H 0.0397 -0.6281 -0.89 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 estimate D2E/DX2 ! ! R2 R(1,5) 1.53 estimate D2E/DX2 ! ! R3 R(1,21) 1.09 estimate D2E/DX2 ! ! R4 R(1,22) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.1739 estimate D2E/DX2 ! ! R6 R(3,4) 1.05 estimate D2E/DX2 ! ! R7 R(5,6) 1.5301 estimate D2E/DX2 ! ! R8 R(5,19) 1.09 estimate D2E/DX2 ! ! R9 R(5,20) 1.09 estimate D2E/DX2 ! ! R10 R(6,7) 1.5299 estimate D2E/DX2 ! ! R11 R(6,17) 1.09 estimate D2E/DX2 ! ! R12 R(6,18) 1.09 estimate D2E/DX2 ! ! R13 R(7,8) 1.53 estimate D2E/DX2 ! ! R14 R(7,15) 1.09 estimate D2E/DX2 ! ! R15 R(7,16) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.53 estimate D2E/DX2 ! ! R17 R(8,13) 1.09 estimate D2E/DX2 ! ! R18 R(8,14) 1.09 estimate D2E/DX2 ! ! R19 R(9,10) 1.0901 estimate D2E/DX2 ! ! R20 R(9,11) 1.09 estimate D2E/DX2 ! ! R21 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4687 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4699 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.4699 estimate D2E/DX2 ! ! A4 A(5,1,21) 109.475 estimate D2E/DX2 ! ! A5 A(5,1,22) 109.475 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.4688 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4701 estimate D2E/DX2 ! ! A8 A(1,5,19) 109.4725 estimate D2E/DX2 ! ! A9 A(1,5,20) 109.4725 estimate D2E/DX2 ! ! A10 A(6,5,19) 109.4674 estimate D2E/DX2 ! ! A11 A(6,5,20) 109.4674 estimate D2E/DX2 ! ! A12 A(19,5,20) 109.4774 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.473 estimate D2E/DX2 ! ! A14 A(5,6,17) 109.4693 estimate D2E/DX2 ! ! A15 A(5,6,18) 109.4693 estimate D2E/DX2 ! ! A16 A(7,6,17) 109.4735 estimate D2E/DX2 ! ! A17 A(7,6,18) 109.4735 estimate D2E/DX2 ! ! A18 A(17,6,18) 109.4688 estimate D2E/DX2 ! ! A19 A(6,7,8) 109.471 estimate D2E/DX2 ! ! A20 A(6,7,15) 109.4735 estimate D2E/DX2 ! ! A21 A(6,7,16) 109.4735 estimate D2E/DX2 ! ! A22 A(8,7,15) 109.4702 estimate D2E/DX2 ! ! A23 A(8,7,16) 109.4702 estimate D2E/DX2 ! ! A24 A(15,7,16) 109.4688 estimate D2E/DX2 ! ! A25 A(7,8,9) 109.4705 estimate D2E/DX2 ! ! A26 A(7,8,13) 109.4731 estimate D2E/DX2 ! ! A27 A(7,8,14) 109.4731 estimate D2E/DX2 ! ! A28 A(9,8,13) 109.467 estimate D2E/DX2 ! ! A29 A(9,8,14) 109.467 estimate D2E/DX2 ! ! A30 A(13,8,14) 109.4768 estimate D2E/DX2 ! ! A31 A(8,9,10) 109.4707 estimate D2E/DX2 ! ! A32 A(8,9,11) 109.4738 estimate D2E/DX2 ! ! A33 A(8,9,12) 109.4738 estimate D2E/DX2 ! ! A34 A(10,9,11) 109.4701 estimate D2E/DX2 ! ! A35 A(10,9,12) 109.4701 estimate D2E/DX2 ! ! A36 A(11,9,12) 109.4688 estimate D2E/DX2 ! ! A37 L(1,2,3,19,-1) 179.9997 estimate D2E/DX2 ! ! A38 L(2,3,4,19,-1) 179.9993 estimate D2E/DX2 ! ! A39 L(1,2,3,19,-2) 180.0002 estimate D2E/DX2 ! ! A40 L(2,3,4,19,-2) 180.0005 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,5,19) -60.0046 estimate D2E/DX2 ! ! D3 D(2,1,5,20) 60.0046 estimate D2E/DX2 ! ! D4 D(21,1,5,6) 60.0008 estimate D2E/DX2 ! ! D5 D(21,1,5,19) 179.9962 estimate D2E/DX2 ! ! D6 D(21,1,5,20) -59.9946 estimate D2E/DX2 ! ! D7 D(22,1,5,6) -60.0008 estimate D2E/DX2 ! ! D8 D(22,1,5,19) 59.9946 estimate D2E/DX2 ! ! D9 D(22,1,5,20) -179.9962 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(1,5,6,17) -59.9973 estimate D2E/DX2 ! ! D12 D(1,5,6,18) 59.9973 estimate D2E/DX2 ! ! D13 D(19,5,6,7) 60.0014 estimate D2E/DX2 ! ! D14 D(19,5,6,17) -179.9959 estimate D2E/DX2 ! ! D15 D(19,5,6,18) -60.0013 estimate D2E/DX2 ! ! D16 D(20,5,6,7) -60.0014 estimate D2E/DX2 ! ! D17 D(20,5,6,17) 60.0013 estimate D2E/DX2 ! ! D18 D(20,5,6,18) 179.9959 estimate D2E/DX2 ! ! D19 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(5,6,7,15) -59.9999 estimate D2E/DX2 ! ! D21 D(5,6,7,16) 59.9999 estimate D2E/DX2 ! ! D22 D(17,6,7,8) 59.9999 estimate D2E/DX2 ! ! D23 D(17,6,7,15) 180.0 estimate D2E/DX2 ! ! D24 D(17,6,7,16) -60.0002 estimate D2E/DX2 ! ! D25 D(18,6,7,8) -59.9999 estimate D2E/DX2 ! ! D26 D(18,6,7,15) 60.0002 estimate D2E/DX2 ! ! D27 D(18,6,7,16) 180.0 estimate D2E/DX2 ! ! D28 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(6,7,8,13) -60.0045 estimate D2E/DX2 ! ! D30 D(6,7,8,14) 60.0045 estimate D2E/DX2 ! ! D31 D(15,7,8,9) 59.9979 estimate D2E/DX2 ! ! D32 D(15,7,8,13) 179.9934 estimate D2E/DX2 ! ! D33 D(15,7,8,14) -59.9975 estimate D2E/DX2 ! ! D34 D(16,7,8,9) -59.9979 estimate D2E/DX2 ! ! D35 D(16,7,8,13) 59.9975 estimate D2E/DX2 ! ! D36 D(16,7,8,14) -179.9934 estimate D2E/DX2 ! ! D37 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D38 D(7,8,9,11) -60.0001 estimate D2E/DX2 ! ! D39 D(7,8,9,12) 60.0001 estimate D2E/DX2 ! ! D40 D(13,8,9,10) 60.0008 estimate D2E/DX2 ! ! D41 D(13,8,9,11) -179.9993 estimate D2E/DX2 ! ! D42 D(13,8,9,12) -59.9991 estimate D2E/DX2 ! ! D43 D(14,8,9,10) -60.0008 estimate D2E/DX2 ! ! D44 D(14,8,9,11) 59.9991 estimate D2E/DX2 ! ! D45 D(14,8,9,12) 179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -1.253200 0.772300 0.000000 3 6 0 -2.252600 1.388200 0.000000 4 1 0 -3.146500 1.939100 0.000000 5 6 0 1.190900 0.960500 0.000000 6 6 0 2.493500 0.157800 0.000000 7 6 0 3.684400 1.118200 0.000000 8 6 0 4.986900 0.315500 0.000000 9 6 0 6.177900 1.276000 0.000000 10 1 0 7.105900 0.704100 0.000000 11 1 0 6.138200 1.904100 -0.890000 12 1 0 6.138200 1.904100 0.890000 13 1 0 5.026700 -0.312500 0.890000 14 1 0 5.026700 -0.312500 -0.890000 15 1 0 3.644700 1.746300 -0.890000 16 1 0 3.644700 1.746300 0.890000 17 1 0 2.533200 -0.470300 0.890000 18 1 0 2.533200 -0.470300 -0.890000 19 1 0 1.151200 1.588500 -0.890000 20 1 0 1.151200 1.588500 0.890000 21 1 0 0.039700 -0.628100 0.890000 22 1 0 0.039700 -0.628100 -0.890000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472059 0.000000 3 C 2.645998 1.173939 0.000000 4 H 3.696021 2.223962 1.050023 0.000000 5 C 1.529968 2.451335 3.469960 4.446425 0.000000 6 C 2.498488 3.796758 4.902994 5.914612 1.530063 7 C 3.850347 4.949701 5.943136 6.880049 2.498482 8 C 4.996870 6.256797 7.318541 8.293870 3.850408 9 C 6.308298 7.448152 8.431247 9.347948 4.996970 10 H 7.140698 8.359378 9.383470 10.326516 5.920555 11 H 6.488081 7.530330 8.453625 9.327324 5.114514 12 H 6.488081 7.530330 8.453625 9.327324 5.114514 13 H 5.114437 6.434752 7.528127 8.524260 4.138356 14 H 5.114437 6.434752 7.528127 8.524260 4.138356 15 H 4.138297 5.072494 5.974821 6.851983 2.725934 16 H 4.138297 5.072494 5.974821 6.851983 2.725934 17 H 2.725873 4.083256 5.210567 6.233482 2.154311 18 H 2.725873 4.083256 5.210567 6.233482 2.154311 19 H 2.154227 2.690617 3.523929 4.402868 1.089982 20 H 2.154227 2.690617 3.523929 4.402868 1.089982 21 H 1.090039 2.103523 3.179969 4.187420 2.154301 22 H 1.090039 2.103523 3.179969 4.187420 2.154301 6 7 8 9 10 6 C 0.000000 7 C 1.529906 0.000000 8 C 2.498382 1.529978 0.000000 9 C 3.850347 2.498488 1.530046 0.000000 10 H 4.644640 3.446468 2.154338 1.090070 0.000000 11 H 4.138297 2.725963 2.154354 1.090039 1.780040 12 H 4.138297 2.725963 2.154354 1.090039 1.780040 13 H 2.725873 2.154245 1.089985 2.154227 2.479647 14 H 2.725873 2.154245 1.089985 2.154227 2.479647 15 H 2.154227 1.090039 2.154249 2.725873 3.722658 16 H 2.154227 1.090039 2.154249 2.725873 3.722658 17 H 1.090039 2.154227 2.725844 4.138297 4.804259 18 H 1.090039 2.154227 2.725844 4.138297 4.804259 19 H 2.154245 2.725873 4.138263 5.114437 6.085451 20 H 2.154245 2.725873 4.138263 5.114437 6.085451 21 H 2.725963 4.138297 5.114418 6.488081 7.245553 22 H 2.725963 4.138297 5.114418 6.488081 7.245553 11 12 13 14 15 11 H 0.000000 12 H 1.780000 0.000000 13 H 3.052400 2.479667 0.000000 14 H 2.479667 3.052400 1.780000 0.000000 15 H 2.498488 3.067710 3.052373 2.479633 0.000000 16 H 3.067710 2.498488 2.479633 3.052373 1.780000 17 H 4.669283 4.316689 2.498488 3.067710 3.052400 18 H 4.316689 4.669283 3.067710 2.498488 2.479667 19 H 4.996976 5.304543 4.669229 4.316631 2.498488 20 H 5.304543 4.996976 4.316631 4.669229 3.067710 21 H 6.839016 6.603313 4.996976 5.304543 4.669283 22 H 6.603313 6.839016 5.304543 4.996976 4.316689 16 17 18 19 20 16 H 0.000000 17 H 2.479667 0.000000 18 H 3.052400 1.780000 0.000000 19 H 3.067710 3.052373 2.479633 0.000000 20 H 2.498488 2.479633 3.052373 1.780000 0.000000 21 H 4.316689 2.498488 3.067710 3.052400 2.479667 22 H 4.669283 3.067710 2.498488 2.479667 3.052400 21 22 21 H 0.000000 22 H 1.780000 0.000000 Stoichiometry C8H14 Framework group CS[SG(C8H2),X(H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098985 2.241374 0.000000 2 6 0 -1.003978 3.216274 0.000000 3 6 0 -1.883574 3.993734 0.000000 4 1 0 -2.670333 4.689118 0.000000 5 6 0 -0.474262 0.822857 0.000000 6 6 0 0.672137 -0.190485 0.000000 7 6 0 0.098985 -1.608973 0.000000 8 6 0 1.245355 -2.622220 0.000000 9 6 0 0.672137 -4.040832 0.000000 10 1 0 1.488894 -4.762748 0.000000 11 1 0 0.059578 -4.185253 0.890000 12 1 0 0.059578 -4.185253 -0.890000 13 1 0 1.857847 -2.477924 -0.890000 14 1 0 1.857847 -2.477924 0.890000 15 1 0 -0.513574 -1.753394 0.890000 16 1 0 -0.513574 -1.753394 -0.890000 17 1 0 1.284696 -0.046064 -0.890000 18 1 0 1.284696 -0.046064 0.890000 19 1 0 -1.086726 0.678465 0.890000 20 1 0 -1.086726 0.678465 -0.890000 21 1 0 0.711544 2.385795 -0.890000 22 1 0 0.711544 2.385795 0.890000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1462224 0.5716370 0.5524831 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 340.8527911646 Hartrees. NAtoms= 22 NActive= 22 NUniq= 16 SFac= 1.89D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.86D-04 NBF= 104 44 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 104 44 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.213976007 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0089 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20088 -10.18069 -10.17589 -10.17418 -10.17364 Alpha occ. eigenvalues -- -10.16921 -10.16784 -10.15881 -0.81782 -0.78647 Alpha occ. eigenvalues -- -0.74171 -0.70230 -0.64354 -0.58677 -0.57848 Alpha occ. eigenvalues -- -0.52061 -0.49193 -0.46044 -0.45542 -0.42933 Alpha occ. eigenvalues -- -0.41462 -0.38983 -0.38656 -0.36746 -0.34827 Alpha occ. eigenvalues -- -0.33849 -0.33146 -0.33056 -0.30470 -0.26151 Alpha occ. eigenvalues -- -0.25690 Alpha virt. eigenvalues -- 0.07122 0.07596 0.08811 0.10877 0.11725 Alpha virt. eigenvalues -- 0.12868 0.13714 0.14308 0.15996 0.17052 Alpha virt. eigenvalues -- 0.18487 0.18951 0.19427 0.20342 0.21021 Alpha virt. eigenvalues -- 0.22337 0.22432 0.23163 0.23961 0.27230 Alpha virt. eigenvalues -- 0.30425 0.31388 0.44610 0.47316 0.49790 Alpha virt. eigenvalues -- 0.51317 0.53478 0.54968 0.55717 0.57022 Alpha virt. eigenvalues -- 0.57210 0.60721 0.60846 0.63488 0.67930 Alpha virt. eigenvalues -- 0.67970 0.70519 0.71601 0.74985 0.75377 Alpha virt. eigenvalues -- 0.77615 0.78013 0.82419 0.82936 0.83416 Alpha virt. eigenvalues -- 0.85350 0.86220 0.88679 0.90191 0.91127 Alpha virt. eigenvalues -- 0.93504 0.94520 0.95038 0.95767 0.96557 Alpha virt. eigenvalues -- 0.97043 0.99239 0.99500 0.99596 1.03381 Alpha virt. eigenvalues -- 1.18920 1.20460 1.28370 1.36069 1.38548 Alpha virt. eigenvalues -- 1.39866 1.44201 1.48065 1.50075 1.55242 Alpha virt. eigenvalues -- 1.55918 1.56438 1.60170 1.67604 1.70229 Alpha virt. eigenvalues -- 1.75690 1.81528 1.87249 1.89427 1.90343 Alpha virt. eigenvalues -- 1.92858 1.95267 1.95405 1.96579 1.99360 Alpha virt. eigenvalues -- 2.01571 2.02431 2.04989 2.09313 2.09342 Alpha virt. eigenvalues -- 2.10691 2.23685 2.24001 2.25195 2.30451 Alpha virt. eigenvalues -- 2.32161 2.34853 2.42028 2.43467 2.43958 Alpha virt. eigenvalues -- 2.54580 2.56351 2.61199 2.66828 2.74900 Alpha virt. eigenvalues -- 2.75822 2.79590 2.91818 3.45243 4.13115 Alpha virt. eigenvalues -- 4.17779 4.24983 4.30393 4.35513 4.42871 Alpha virt. eigenvalues -- 4.55746 4.74227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312366 0.357942 -0.217846 0.002930 0.350766 -0.046401 2 C 0.357942 4.570832 0.721478 0.015015 -0.040490 0.003514 3 C -0.217846 0.721478 5.734461 0.343924 -0.000477 -0.000168 4 H 0.002930 0.015015 0.343924 0.466299 -0.000002 0.000002 5 C 0.350766 -0.040490 -0.000477 -0.000002 5.037154 0.352586 6 C -0.046401 0.003514 -0.000168 0.000002 0.352586 5.021777 7 C 0.004107 -0.000198 -0.000005 0.000000 -0.041818 0.381720 8 C -0.000159 0.000002 0.000000 0.000000 0.004237 -0.044624 9 C 0.000001 0.000000 0.000000 0.000000 -0.000168 0.004678 10 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000191 11 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000076 12 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000076 13 H 0.000002 0.000000 0.000000 0.000000 0.000064 -0.004242 14 H 0.000002 0.000000 0.000000 0.000000 0.000064 -0.004242 15 H 0.000056 0.000003 0.000000 0.000000 -0.003886 -0.039011 16 H 0.000056 0.000003 0.000000 0.000000 -0.003886 -0.039011 17 H -0.003803 0.000236 0.000013 0.000000 -0.039022 0.374769 18 H -0.003803 0.000236 0.000013 0.000000 -0.039022 0.374769 19 H -0.039065 -0.000863 0.000933 -0.000008 0.378122 -0.037713 20 H -0.039065 -0.000863 0.000933 -0.000008 0.378122 -0.037713 21 H 0.356449 -0.025638 0.001803 -0.000014 -0.036407 -0.004479 22 H 0.356449 -0.025638 0.001803 -0.000014 -0.036407 -0.004479 7 8 9 10 11 12 1 C 0.004107 -0.000159 0.000001 0.000000 0.000000 0.000000 2 C -0.000198 0.000002 0.000000 0.000000 0.000000 0.000000 3 C -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.041818 0.004237 -0.000168 0.000002 0.000001 0.000001 6 C 0.381720 -0.044624 0.004678 -0.000191 0.000076 0.000076 7 C 4.985060 0.386469 -0.051083 0.004994 -0.005631 -0.005631 8 C 0.386469 4.965842 0.370163 -0.030628 -0.036238 -0.036238 9 C -0.051083 0.370163 5.069009 0.370374 0.379849 0.379849 10 H 0.004994 -0.030628 0.370374 0.580768 -0.029605 -0.029605 11 H -0.005631 -0.036238 0.379849 -0.029605 0.575666 -0.031149 12 H -0.005631 -0.036238 0.379849 -0.029605 -0.031149 0.575666 13 H -0.039700 0.379492 -0.038910 -0.002724 0.005508 -0.004684 14 H -0.039700 0.379492 -0.038910 -0.002724 -0.004684 0.005508 15 H 0.376495 -0.039832 -0.003488 -0.000010 0.005478 -0.000434 16 H 0.376495 -0.039832 -0.003488 -0.000010 -0.000434 0.005478 17 H -0.038309 -0.004073 0.000055 0.000003 0.000006 0.000006 18 H -0.038309 -0.004073 0.000055 0.000003 0.000006 0.000006 19 H -0.003994 0.000060 0.000001 0.000000 -0.000003 0.000001 20 H -0.003994 0.000060 0.000001 0.000000 0.000001 -0.000003 21 H -0.000011 0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000011 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000002 0.000056 0.000056 -0.003803 -0.003803 2 C 0.000000 0.000000 0.000003 0.000003 0.000236 0.000236 3 C 0.000000 0.000000 0.000000 0.000000 0.000013 0.000013 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000064 0.000064 -0.003886 -0.003886 -0.039022 -0.039022 6 C -0.004242 -0.004242 -0.039011 -0.039011 0.374769 0.374769 7 C -0.039700 -0.039700 0.376495 0.376495 -0.038309 -0.038309 8 C 0.379492 0.379492 -0.039832 -0.039832 -0.004073 -0.004073 9 C -0.038910 -0.038910 -0.003488 -0.003488 0.000055 0.000055 10 H -0.002724 -0.002724 -0.000010 -0.000010 0.000003 0.000003 11 H 0.005508 -0.004684 0.005478 -0.000434 0.000006 0.000006 12 H -0.004684 0.005508 -0.000434 0.005478 0.000006 0.000006 13 H 0.605526 -0.036702 0.005905 -0.005407 0.005138 -0.000413 14 H -0.036702 0.605526 -0.005407 0.005905 -0.000413 0.005138 15 H 0.005905 -0.005407 0.605656 -0.037070 0.005832 -0.005290 16 H -0.005407 0.005905 -0.037070 0.605656 -0.005290 0.005832 17 H 0.005138 -0.000413 0.005832 -0.005290 0.606461 -0.037136 18 H -0.000413 0.005138 -0.005290 0.005832 -0.037136 0.606461 19 H 0.000003 0.000009 0.004900 -0.000393 0.005709 -0.005165 20 H 0.000009 0.000003 -0.000393 0.004900 -0.005165 0.005709 21 H -0.000003 0.000001 0.000004 0.000008 0.005335 -0.000449 22 H 0.000001 -0.000003 0.000008 0.000004 -0.000449 0.005335 19 20 21 22 1 C -0.039065 -0.039065 0.356449 0.356449 2 C -0.000863 -0.000863 -0.025638 -0.025638 3 C 0.000933 0.000933 0.001803 0.001803 4 H -0.000008 -0.000008 -0.000014 -0.000014 5 C 0.378122 0.378122 -0.036407 -0.036407 6 C -0.037713 -0.037713 -0.004479 -0.004479 7 C -0.003994 -0.003994 -0.000011 -0.000011 8 C 0.000060 0.000060 0.000001 0.000001 9 C 0.000001 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000003 0.000001 0.000000 0.000000 12 H 0.000001 -0.000003 0.000000 0.000000 13 H 0.000003 0.000009 -0.000003 0.000001 14 H 0.000009 0.000003 0.000001 -0.000003 15 H 0.004900 -0.000393 0.000004 0.000008 16 H -0.000393 0.004900 0.000008 0.000004 17 H 0.005709 -0.005165 0.005335 -0.000449 18 H -0.005165 0.005709 -0.000449 0.005335 19 H 0.585772 -0.034410 0.005699 -0.005460 20 H -0.034410 0.585772 -0.005460 0.005699 21 H 0.005699 -0.005460 0.572700 -0.035043 22 H -0.005460 0.005699 -0.035043 0.572700 Mulliken charges: 1 1 C -0.390987 2 C 0.424428 3 C -0.586867 4 H 0.171874 5 C -0.259535 6 C -0.251693 7 C -0.246945 8 C -0.250121 9 C -0.437988 10 H 0.139354 11 H 0.141153 12 H 0.141153 13 H 0.131137 14 H 0.131137 15 H 0.130485 16 H 0.130485 17 H 0.130097 18 H 0.130097 19 H 0.145865 20 H 0.145865 21 H 0.165503 22 H 0.165503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059980 2 C 0.424428 3 C -0.414993 5 C 0.032195 6 C 0.008502 7 C 0.014025 8 C 0.012152 9 C -0.016329 Electronic spatial extent (au): = 2022.4172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4860 Y= -0.6639 Z= 0.0000 Tot= 0.8228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3726 YY= -54.7749 ZZ= -50.7159 XY= -0.5890 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5818 YY= -2.8204 ZZ= 1.2386 XY= -0.5890 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6719 YYY= 5.1264 ZZZ= 0.0000 XYY= -11.7502 XXY= 10.5079 XXZ= 0.0000 XZZ= 2.4592 YZZ= -4.5355 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.3856 YYYY= -2350.8873 ZZZZ= -93.3606 XXXY= 276.0403 XXXZ= 0.0000 YYYX= 223.3495 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -375.7915 XXZZ= -79.7452 YYZZ= -413.2861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 115.5122 N-N= 3.408527911646D+02 E-N=-1.405574069875D+03 KE= 3.104653524103D+02 Symmetry A' KE= 2.963314281919D+02 Symmetry A" KE= 1.413392421835D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014413408 0.020530164 0.000000000 2 6 0.063101449 -0.048801360 0.000000000 3 6 -0.055430031 0.034898047 0.000000000 4 1 -0.010875251 0.007126116 0.000000000 5 6 0.005088829 -0.019157676 0.000000000 6 6 -0.003058871 0.024925490 0.000000000 7 6 0.002171324 -0.026326014 0.000000000 8 6 0.003976834 0.021280787 0.000000000 9 6 -0.001564046 -0.012026315 0.000000000 10 1 0.006563440 0.002883918 0.000000000 11 1 0.003248291 0.004048326 -0.001850890 12 1 0.003248291 0.004048326 0.001850890 13 1 -0.000162461 -0.005951516 0.001734071 14 1 -0.000162461 -0.005951516 -0.001734071 15 1 -0.000256778 0.005793166 -0.002071788 16 1 -0.000256778 0.005793166 0.002071788 17 1 0.000486122 -0.005877214 0.002127832 18 1 0.000486122 -0.005877214 -0.002127832 19 1 -0.001179510 0.005019999 -0.001096660 20 1 -0.001179510 0.005019999 0.001096660 21 1 0.000084201 -0.005699341 0.001596546 22 1 0.000084201 -0.005699341 -0.001596546 ------------------------------------------------------------------- Cartesian Forces: Max 0.063101449 RMS 0.014698100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078485462 RMS 0.009011750 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.00764 0.00764 0.03942 0.03942 0.03942 Eigenvalues --- 0.03942 0.04991 0.04991 0.04991 0.04992 Eigenvalues --- 0.05079 0.05079 0.05805 0.05805 0.05806 Eigenvalues --- 0.06061 0.07724 0.07724 0.07725 0.07725 Eigenvalues --- 0.11737 0.11737 0.11737 0.11737 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21949 Eigenvalues --- 0.21949 0.21949 0.21949 0.22462 0.29418 Eigenvalues --- 0.29419 0.29425 0.29426 0.29432 0.34804 Eigenvalues --- 0.34808 0.34808 0.34808 0.34808 0.34808 Eigenvalues --- 0.34808 0.34808 0.34808 0.34814 0.34814 Eigenvalues --- 0.34815 0.34815 0.35495 0.39874 1.19089 RFO step: Lambda=-1.68331819D-02 EMin= 3.68266109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08175336 RMS(Int)= 0.00062323 Iteration 2 RMS(Cart)= 0.00137573 RMS(Int)= 0.00027087 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00027087 ClnCor: largest displacement from symmetrization is 2.31D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78179 -0.00084 0.00000 -0.00227 -0.00227 2.77952 R2 2.89122 0.01213 0.00000 0.03900 0.03900 2.93022 R3 2.05988 0.00459 0.00000 0.01259 0.01618 2.07606 R4 2.05988 0.00459 0.00000 0.01259 0.01618 2.07606 R5 2.21842 0.07849 0.00000 0.06499 0.06497 2.28339 R6 1.98426 0.01299 0.00000 0.03126 0.03115 2.01541 R7 2.89140 0.00895 0.00000 0.02878 0.02878 2.92018 R8 2.05977 0.00383 0.00000 0.01049 0.00680 2.06657 R9 2.05977 0.00383 0.00000 0.01049 0.00680 2.06657 R10 2.89110 0.00909 0.00000 0.02922 0.02922 2.92033 R11 2.05988 0.00514 0.00000 0.01409 0.01504 2.07492 R12 2.05988 0.00514 0.00000 0.01409 0.01504 2.07492 R13 2.89124 0.00850 0.00000 0.02731 0.02731 2.91855 R14 2.05988 0.00504 0.00000 0.01381 0.01280 2.07268 R15 2.05988 0.00504 0.00000 0.01381 0.01280 2.07268 R16 2.89137 0.00831 0.00000 0.02672 0.02672 2.91809 R17 2.05977 0.00484 0.00000 0.01325 0.01153 2.07130 R18 2.05977 0.00484 0.00000 0.01325 0.01153 2.07130 R19 2.05993 0.00407 0.00000 0.01115 0.01115 2.07108 R20 2.05988 0.00373 0.00000 0.01022 0.01187 2.07174 R21 2.05988 0.00373 0.00000 0.01022 0.01187 2.07174 A1 1.91059 0.01321 0.00000 0.06100 0.06038 1.97097 A2 1.91061 -0.00477 0.00000 -0.00964 -0.00982 1.90079 A3 1.91061 -0.00477 0.00000 -0.00964 -0.00982 1.90079 A4 1.91070 0.00006 0.00000 -0.00060 -0.00156 1.90913 A5 1.91070 0.00006 0.00000 -0.00060 -0.00156 1.90913 A6 1.91059 -0.00377 0.00000 -0.04053 -0.04027 1.87032 A7 1.91061 0.01207 0.00000 0.06112 0.06071 1.97132 A8 1.91066 -0.00349 0.00000 -0.01227 -0.01222 1.89844 A9 1.91066 -0.00349 0.00000 -0.01227 -0.01222 1.89844 A10 1.91057 -0.00253 0.00000 -0.00201 -0.00056 1.91000 A11 1.91057 -0.00253 0.00000 -0.00201 -0.00056 1.91000 A12 1.91074 -0.00002 0.00000 -0.03255 -0.03769 1.87305 A13 1.91066 0.01436 0.00000 0.07173 0.07123 1.98190 A14 1.91060 -0.00360 0.00000 -0.00871 -0.00831 1.90229 A15 1.91060 -0.00360 0.00000 -0.00871 -0.00831 1.90229 A16 1.91067 -0.00373 0.00000 -0.01010 -0.01073 1.89994 A17 1.91067 -0.00373 0.00000 -0.01010 -0.01073 1.89994 A18 1.91059 0.00030 0.00000 -0.03412 -0.03603 1.87456 A19 1.91063 0.01516 0.00000 0.07533 0.07482 1.98545 A20 1.91067 -0.00384 0.00000 -0.00966 -0.00994 1.90074 A21 1.91067 -0.00384 0.00000 -0.00966 -0.00994 1.90074 A22 1.91062 -0.00396 0.00000 -0.01094 -0.01031 1.90031 A23 1.91062 -0.00396 0.00000 -0.01094 -0.01031 1.90031 A24 1.91059 0.00045 0.00000 -0.03413 -0.03748 1.87312 A25 1.91062 0.01298 0.00000 0.06584 0.06535 1.97597 A26 1.91067 -0.00353 0.00000 -0.01079 -0.01009 1.90057 A27 1.91067 -0.00353 0.00000 -0.01079 -0.01009 1.90057 A28 1.91056 -0.00293 0.00000 -0.00442 -0.00440 1.90616 A29 1.91056 -0.00293 0.00000 -0.00442 -0.00440 1.90616 A30 1.91073 -0.00005 0.00000 -0.03543 -0.03916 1.87157 A31 1.91062 0.00703 0.00000 0.04123 0.04071 1.95133 A32 1.91068 0.00371 0.00000 0.02024 0.01965 1.93033 A33 1.91068 0.00371 0.00000 0.02024 0.01965 1.93033 A34 1.91061 -0.00514 0.00000 -0.02759 -0.02734 1.88327 A35 1.91061 -0.00514 0.00000 -0.02759 -0.02734 1.88327 A36 1.91059 -0.00418 0.00000 -0.02655 -0.02761 1.88299 A37 3.14159 -0.00258 0.00000 -0.03813 -0.03597 3.10562 A38 3.14158 -0.00063 0.00000 -0.02567 -0.02328 3.11830 A39 3.14160 0.00094 0.00000 0.01386 0.01999 3.16158 A40 3.14160 0.00017 0.00000 0.00712 0.01592 3.15752 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04728 0.00215 0.00000 0.02745 0.02985 -1.01743 D3 1.04728 -0.00215 0.00000 -0.02745 -0.02985 1.01743 D4 1.04721 -0.00228 0.00000 -0.02519 -0.02540 1.02182 D5 3.14153 -0.00012 0.00000 0.00226 0.00445 -3.13721 D6 -1.04710 -0.00443 0.00000 -0.05264 -0.05524 -1.10235 D7 -1.04721 0.00228 0.00000 0.02519 0.02540 -1.02182 D8 1.04710 0.00443 0.00000 0.05264 0.05524 1.10235 D9 -3.14153 0.00012 0.00000 -0.00226 -0.00445 3.13721 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04715 0.00202 0.00000 0.02623 0.02668 -1.02047 D12 1.04715 -0.00202 0.00000 -0.02623 -0.02668 1.02047 D13 1.04722 -0.00156 0.00000 -0.02116 -0.02326 1.02397 D14 -3.14152 0.00046 0.00000 0.00506 0.00342 -3.13810 D15 -1.04722 -0.00358 0.00000 -0.04739 -0.04993 -1.09715 D16 -1.04722 0.00156 0.00000 0.02116 0.02326 -1.02397 D17 1.04722 0.00358 0.00000 0.04739 0.04993 1.09715 D18 3.14152 -0.00046 0.00000 -0.00506 -0.00342 3.13810 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00208 0.00000 0.02682 0.02846 -1.01874 D21 1.04720 -0.00208 0.00000 -0.02682 -0.02846 1.01874 D22 1.04720 -0.00210 0.00000 -0.02708 -0.02803 1.01916 D23 3.14159 -0.00002 0.00000 -0.00026 0.00042 -3.14117 D24 -1.04720 -0.00418 0.00000 -0.05390 -0.05649 -1.10369 D25 -1.04720 0.00210 0.00000 0.02708 0.02803 -1.01916 D26 1.04720 0.00418 0.00000 0.05390 0.05649 1.10369 D27 3.14159 0.00002 0.00000 0.00026 -0.00042 3.14117 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04728 0.00219 0.00000 0.02830 0.02955 -1.01773 D30 1.04728 -0.00219 0.00000 -0.02830 -0.02955 1.01773 D31 1.04716 -0.00215 0.00000 -0.02760 -0.02866 1.01850 D32 3.14148 0.00004 0.00000 0.00071 0.00089 -3.14081 D33 -1.04715 -0.00434 0.00000 -0.05590 -0.05821 -1.10536 D34 -1.04716 0.00215 0.00000 0.02760 0.02866 -1.01850 D35 1.04715 0.00434 0.00000 0.05590 0.05821 1.10536 D36 -3.14148 -0.00004 0.00000 -0.00071 -0.00089 3.14081 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04720 0.00029 0.00000 0.00386 0.00472 -1.04248 D39 1.04720 -0.00029 0.00000 -0.00386 -0.00472 1.04248 D40 1.04721 -0.00183 0.00000 -0.02440 -0.02635 1.02086 D41 -3.14158 -0.00154 0.00000 -0.02054 -0.02163 3.11997 D42 -1.04718 -0.00212 0.00000 -0.02826 -0.03107 -1.07825 D43 -1.04721 0.00183 0.00000 0.02440 0.02635 -1.02086 D44 1.04718 0.00212 0.00000 0.02826 0.03107 1.07825 D45 3.14158 0.00154 0.00000 0.02054 0.02163 -3.11997 Item Value Threshold Converged? Maximum Force 0.078485 0.000450 NO RMS Force 0.009012 0.000300 NO Maximum Displacement 0.283447 0.001800 NO RMS Displacement 0.080428 0.001200 NO Predicted change in Energy=-9.181589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093418 0.005197 0.000000 2 6 0 -1.369992 0.735802 0.000000 3 6 0 -2.394302 1.376755 0.000000 4 1 0 -3.283784 1.965196 0.000000 5 6 0 1.140242 0.944594 0.000000 6 6 0 2.481683 0.177480 0.000000 7 6 0 3.721011 1.100646 0.000000 8 6 0 5.064415 0.338725 0.000000 9 6 0 6.293993 1.272879 0.000000 10 1 0 7.233703 0.708878 0.000000 11 1 0 6.288194 1.918127 -0.886305 12 1 0 6.288194 1.918127 0.886305 13 1 0 5.104416 -0.310227 0.882419 14 1 0 5.104416 -0.310227 -0.882419 15 1 0 3.680906 1.749341 -0.883510 16 1 0 3.680906 1.749341 0.883510 17 1 0 2.522360 -0.471242 0.884934 18 1 0 2.522360 -0.471242 -0.884934 19 1 0 1.090566 1.590731 -0.880884 20 1 0 1.090566 1.590731 0.880884 21 1 0 -0.055918 -0.645952 0.884041 22 1 0 -0.055918 -0.645952 -0.884041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470859 0.000000 3 C 2.678664 1.208317 0.000000 4 H 3.744334 2.274645 1.066509 0.000000 5 C 1.550608 2.518903 3.560866 4.540225 0.000000 6 C 2.580857 3.891931 5.021304 6.036269 1.545292 7 C 3.968611 5.104060 6.121543 7.057946 2.585482 8 C 5.168605 6.446648 7.530602 8.505165 3.970668 9 C 6.511992 7.682781 8.688916 9.602767 5.164196 10 H 7.360833 8.603738 9.651142 10.592256 6.098018 11 H 6.720848 7.799438 8.744390 9.613039 5.313634 12 H 6.720848 7.799438 8.744390 9.613039 5.313634 13 H 5.281631 6.617462 7.736623 8.736024 4.250636 14 H 5.281631 6.617462 7.736623 8.736024 4.250636 15 H 4.250664 5.226798 6.150411 7.023823 2.807700 16 H 4.250664 5.226798 6.150411 7.023823 2.807700 17 H 2.802212 4.170188 5.326515 6.358510 2.167475 18 H 2.802212 4.170188 5.326515 6.358510 2.167475 19 H 2.166032 2.749765 3.600840 4.477848 1.093580 20 H 2.166032 2.749765 3.600840 4.477848 1.093580 21 H 1.098604 2.101800 3.215729 4.244849 2.177652 22 H 1.098604 2.101800 3.215729 4.244849 2.177652 6 7 8 9 10 6 C 0.000000 7 C 1.545371 0.000000 8 C 2.587761 1.544428 0.000000 9 C 3.966562 2.578740 1.544185 0.000000 10 H 4.781640 3.534472 2.200642 1.095971 0.000000 11 H 4.278424 2.836237 2.185790 1.096319 1.772514 12 H 4.278424 2.836237 2.185790 1.096319 1.772514 13 H 2.809848 2.164032 1.096085 2.167945 2.520140 14 H 2.809848 2.164032 1.096085 2.167945 2.520140 15 H 2.165519 1.096815 2.164376 2.799256 3.805985 16 H 2.165519 1.096815 2.164376 2.799256 3.805985 17 H 1.097999 2.165804 2.810908 4.248563 4.936856 18 H 1.097999 2.165804 2.810908 4.248563 4.936856 19 H 2.169895 2.816980 4.258515 5.287025 6.268313 20 H 2.169895 2.816980 4.258515 5.287025 6.268313 21 H 2.810514 4.254095 5.288566 6.692146 7.466972 22 H 2.810514 4.254095 5.288566 6.692146 7.466972 11 12 13 14 15 11 H 0.000000 12 H 1.772610 0.000000 13 H 3.081441 2.523273 0.000000 14 H 2.523273 3.081441 1.764838 0.000000 15 H 2.612747 3.155738 3.063773 2.503638 0.000000 16 H 3.155738 2.612747 2.503638 3.063773 1.767020 17 H 4.798737 4.459887 2.587073 3.133125 3.066042 18 H 4.459887 4.798737 3.133125 2.587073 2.504640 19 H 5.207931 5.499589 4.778480 4.441242 2.595192 20 H 5.499589 5.207931 4.441242 4.778480 3.138168 21 H 7.067983 6.842679 5.171243 5.464626 4.777606 22 H 6.842679 7.067983 5.464626 5.171243 4.438613 16 17 18 19 20 16 H 0.000000 17 H 2.504640 0.000000 18 H 3.066042 1.769868 0.000000 19 H 3.138168 3.069182 2.510335 0.000000 20 H 2.595192 2.510335 3.069182 1.761767 0.000000 21 H 4.438613 2.584191 3.131663 3.071179 2.513402 22 H 4.777606 3.131663 2.584191 2.513402 3.071179 21 22 21 H 0.000000 22 H 1.768082 0.000000 Stoichiometry C8H14 Framework group CS[SG(C8H2),X(H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232368 0.613752 0.000000 2 6 0 2.883342 1.932713 0.000000 3 6 0 3.375117 3.036429 0.000000 4 1 0 3.784370 4.021291 0.000000 5 6 0 0.684394 0.704095 0.000000 6 6 0 0.000000 -0.681377 0.000000 7 6 0 -1.543612 -0.607663 0.000000 8 6 0 -2.232535 -1.989922 0.000000 9 6 0 -3.774195 -1.901649 0.000000 10 1 0 -4.238763 -2.894286 0.000000 11 1 0 -4.129717 -1.363150 0.886305 12 1 0 -4.129717 -1.363150 -0.886305 13 1 0 -1.903315 -2.550595 -0.882419 14 1 0 -1.903315 -2.550595 0.882419 15 1 0 -1.872601 -0.047145 0.883510 16 1 0 -1.872601 -0.047145 -0.883510 17 1 0 0.328530 -1.242235 -0.884934 18 1 0 0.328530 -1.242235 0.884934 19 1 0 0.364773 1.267835 0.880884 20 1 0 0.364773 1.267835 -0.880884 21 1 0 2.564890 0.052654 -0.884041 22 1 0 2.564890 0.052654 0.884041 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3448691 0.5377218 0.5211076 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 334.4649022787 Hartrees. NAtoms= 22 NActive= 22 NUniq= 16 SFac= 1.89D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 6.08D-04 NBF= 104 44 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 104 44 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803644 0.000000 0.000000 0.595110 Ang= 73.04 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') 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221516991 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001779548 0.004203135 0.000000000 2 6 0.003768769 0.000453600 0.000000000 3 6 0.000953997 0.000201698 0.000000000 4 1 -0.000331458 -0.001044850 0.000000000 5 6 0.003878476 -0.006214365 0.000000000 6 6 -0.000620068 0.005665615 0.000000000 7 6 -0.000247817 -0.006367700 0.000000000 8 6 -0.000376989 0.006730688 0.000000000 9 6 -0.006407919 -0.002670196 0.000000000 10 1 -0.000635728 -0.000468153 0.000000000 11 1 0.000640487 0.000624792 0.000079052 12 1 0.000640487 0.000624792 -0.000079052 13 1 0.000266741 -0.002218025 0.000392149 14 1 0.000266741 -0.002218025 -0.000392149 15 1 -0.000107250 0.002468360 -0.000295276 16 1 -0.000107250 0.002468360 0.000295276 17 1 0.000014351 -0.002123409 -0.000308205 18 1 0.000014351 -0.002123409 0.000308205 19 1 -0.000568823 0.002307915 -0.001074952 20 1 -0.000568823 0.002307915 0.001074952 21 1 0.000653638 -0.001304369 -0.000894970 22 1 0.000653638 -0.001304369 0.000894970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006730688 RMS 0.002172039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005993161 RMS 0.001594969 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.54D-03 DEPred=-9.18D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0470D-01 Trust test= 8.21D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.00763 0.00768 0.03468 0.03489 0.03511 Eigenvalues --- 0.03538 0.04721 0.04841 0.04845 0.04851 Eigenvalues --- 0.05079 0.05234 0.05355 0.05455 0.05601 Eigenvalues --- 0.06043 0.08345 0.08405 0.08451 0.08487 Eigenvalues --- 0.12219 0.12253 0.12288 0.12315 0.15823 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.21936 Eigenvalues --- 0.21954 0.21963 0.22259 0.23886 0.29367 Eigenvalues --- 0.29418 0.29424 0.29430 0.33372 0.33968 Eigenvalues --- 0.34808 0.34808 0.34808 0.34808 0.34808 Eigenvalues --- 0.34808 0.34808 0.34813 0.34814 0.34814 Eigenvalues --- 0.34815 0.34860 0.35939 0.40069 1.15542 RFO step: Lambda=-1.34757577D-03 EMin= 3.68266109D-03 Quartic linear search produced a step of -0.07799. Iteration 1 RMS(Cart)= 0.05071514 RMS(Int)= 0.00564397 Iteration 2 RMS(Cart)= 0.00732546 RMS(Int)= 0.00014439 Iteration 3 RMS(Cart)= 0.00014180 RMS(Int)= 0.00002524 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002524 ClnCor: largest displacement from symmetrization is 1.01D-01 for atom 4. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77952 -0.00401 0.00018 -0.01072 -0.01054 2.76898 R2 2.93022 -0.00383 -0.00304 -0.00589 -0.00894 2.92129 R3 2.07606 0.00008 -0.00126 0.00242 0.00116 2.07722 R4 2.07606 0.00008 -0.00126 0.00242 0.00116 2.07722 R5 2.28339 -0.00098 -0.00507 0.00935 0.00428 2.28767 R6 2.01541 -0.00030 -0.00243 0.00415 0.00172 2.01713 R7 2.92018 -0.00599 -0.00224 -0.01422 -0.01646 2.90372 R8 2.06657 0.00225 -0.00053 0.00729 0.00676 2.07333 R9 2.06657 0.00225 -0.00053 0.00730 0.00677 2.07334 R10 2.92033 -0.00546 -0.00228 -0.01248 -0.01476 2.90557 R11 2.07492 0.00101 -0.00117 0.00491 0.00374 2.07866 R12 2.07492 0.00101 -0.00117 0.00491 0.00374 2.07866 R13 2.91855 -0.00509 -0.00213 -0.01163 -0.01376 2.90479 R14 2.07268 0.00170 -0.00100 0.00656 0.00556 2.07824 R15 2.07268 0.00170 -0.00100 0.00656 0.00556 2.07824 R16 2.91809 -0.00572 -0.00208 -0.01369 -0.01577 2.90231 R17 2.07130 0.00164 -0.00090 0.00625 0.00535 2.07665 R18 2.07130 0.00164 -0.00090 0.00625 0.00535 2.07665 R19 2.07108 -0.00031 -0.00087 0.00092 0.00005 2.07114 R20 2.07174 0.00030 -0.00093 0.00251 0.00158 2.07332 R21 2.07174 0.00030 -0.00093 0.00251 0.00158 2.07332 A1 1.97097 -0.00116 -0.00471 0.00713 0.00245 1.97343 A2 1.90079 0.00082 0.00077 0.00597 0.00677 1.90755 A3 1.90079 0.00082 0.00077 0.00600 0.00679 1.90758 A4 1.90913 0.00039 0.00012 0.00018 0.00031 1.90945 A5 1.90913 0.00039 0.00012 0.00019 0.00033 1.90946 A6 1.87032 -0.00127 0.00314 -0.02100 -0.01787 1.85245 A7 1.97132 -0.00310 -0.00473 -0.00228 -0.00696 1.96436 A8 1.89844 0.00085 0.00095 0.00067 0.00169 1.90012 A9 1.89844 0.00085 0.00095 0.00068 0.00170 1.90013 A10 1.91000 0.00131 0.00004 0.00741 0.00747 1.91748 A11 1.91000 0.00131 0.00004 0.00743 0.00748 1.91749 A12 1.87305 -0.00114 0.00294 -0.01474 -0.01179 1.86127 A13 1.98190 -0.00327 -0.00556 -0.00005 -0.00556 1.97634 A14 1.90229 0.00114 0.00065 0.00427 0.00496 1.90725 A15 1.90229 0.00114 0.00065 0.00427 0.00496 1.90725 A16 1.89994 0.00128 0.00084 0.00551 0.00640 1.90634 A17 1.89994 0.00128 0.00084 0.00551 0.00640 1.90634 A18 1.87456 -0.00151 0.00281 -0.02091 -0.01806 1.85650 A19 1.98545 -0.00311 -0.00583 0.00107 -0.00472 1.98073 A20 1.90074 0.00118 0.00078 0.00482 0.00564 1.90638 A21 1.90074 0.00118 0.00078 0.00482 0.00564 1.90638 A22 1.90031 0.00113 0.00080 0.00411 0.00496 1.90527 A23 1.90031 0.00113 0.00080 0.00411 0.00496 1.90527 A24 1.87312 -0.00144 0.00292 -0.02041 -0.01744 1.85567 A25 1.97597 -0.00236 -0.00510 0.00252 -0.00254 1.97343 A26 1.90057 0.00098 0.00079 0.00411 0.00495 1.90552 A27 1.90057 0.00098 0.00079 0.00411 0.00495 1.90552 A28 1.90616 0.00082 0.00034 0.00334 0.00371 1.90987 A29 1.90616 0.00082 0.00034 0.00334 0.00371 1.90987 A30 1.87157 -0.00120 0.00305 -0.01871 -0.01562 1.85594 A31 1.95133 -0.00150 -0.00317 -0.00349 -0.00661 1.94473 A32 1.93033 0.00122 -0.00153 0.01057 0.00904 1.93936 A33 1.93033 0.00122 -0.00153 0.01057 0.00904 1.93936 A34 1.88327 0.00000 0.00213 -0.00548 -0.00329 1.87998 A35 1.88327 0.00000 0.00213 -0.00548 -0.00329 1.87998 A36 1.88299 -0.00099 0.00215 -0.00760 -0.00550 1.87748 A37 3.10562 0.00280 0.00281 0.04377 0.04658 3.15220 A38 3.11830 0.00197 0.00182 0.19844 0.20026 3.31856 A39 3.16158 -0.00098 -0.00156 -0.01480 -0.01636 3.14522 A40 3.15752 -0.00052 -0.00124 -0.05328 -0.05452 3.10300 D1 3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14148 D2 -1.01743 0.00021 -0.00233 0.00828 0.00596 -1.01147 D3 1.01743 -0.00022 0.00233 -0.00853 -0.00621 1.01122 D4 1.02182 -0.00054 0.00198 -0.01265 -0.01066 1.01115 D5 -3.13721 -0.00033 -0.00035 -0.00426 -0.00459 3.14139 D6 -1.10235 -0.00076 0.00431 -0.02107 -0.01676 -1.11910 D7 -1.02182 0.00054 -0.00198 0.01246 0.01047 -1.01134 D8 1.10235 0.00076 -0.00431 0.02086 0.01655 1.11889 D9 3.13721 0.00033 0.00035 0.00405 0.00438 3.14159 D10 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -1.02047 0.00027 -0.00208 0.01011 0.00803 -1.01244 D12 1.02047 -0.00027 0.00208 -0.01012 -0.00804 1.01243 D13 1.02397 0.00007 0.00181 -0.00460 -0.00277 1.02120 D14 -3.13810 0.00033 -0.00027 0.00552 0.00527 -3.13283 D15 -1.09715 -0.00020 0.00389 -0.01472 -0.01080 -1.10796 D16 -1.02397 -0.00007 -0.00181 0.00461 0.00277 -1.02119 D17 1.09715 0.00020 -0.00389 0.01472 0.01081 1.10796 D18 3.13810 -0.00033 0.00027 -0.00551 -0.00526 3.13284 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01874 0.00021 -0.00222 0.00951 0.00729 -1.01145 D21 1.01874 -0.00021 0.00222 -0.00951 -0.00729 1.01145 D22 1.01916 -0.00019 0.00219 -0.00942 -0.00723 1.01193 D23 -3.14117 0.00002 -0.00003 0.00009 0.00005 -3.14112 D24 -1.10369 -0.00040 0.00441 -0.01892 -0.01452 -1.11821 D25 -1.01916 0.00019 -0.00219 0.00942 0.00723 -1.01193 D26 1.10369 0.00040 -0.00441 0.01892 0.01452 1.11821 D27 3.14117 -0.00002 0.00003 -0.00009 -0.00005 3.14112 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01773 0.00017 -0.00230 0.00889 0.00659 -1.01114 D30 1.01773 -0.00017 0.00230 -0.00889 -0.00659 1.01114 D31 1.01850 -0.00024 0.00223 -0.00990 -0.00767 1.01084 D32 -3.14081 -0.00007 -0.00007 -0.00101 -0.00108 3.14129 D33 -1.10536 -0.00041 0.00454 -0.01879 -0.01425 -1.11962 D34 -1.01850 0.00024 -0.00223 0.00990 0.00767 -1.01084 D35 1.10536 0.00041 -0.00454 0.01879 0.01425 1.11962 D36 3.14081 0.00007 0.00007 0.00101 0.00108 -3.14129 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04248 -0.00017 -0.00037 -0.00207 -0.00246 -1.04495 D39 1.04248 0.00017 0.00037 0.00207 0.00246 1.04495 D40 1.02086 -0.00025 0.00205 -0.00934 -0.00728 1.01358 D41 3.11997 -0.00043 0.00169 -0.01141 -0.00975 3.11022 D42 -1.07825 -0.00008 0.00242 -0.00728 -0.00482 -1.08307 D43 -1.02086 0.00025 -0.00205 0.00934 0.00728 -1.01358 D44 1.07825 0.00008 -0.00242 0.00728 0.00482 1.08307 D45 -3.11997 0.00043 -0.00169 0.01141 0.00975 -3.11022 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.410725 0.001800 NO RMS Displacement 0.054691 0.001200 NO Predicted change in Energy=-7.691343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075046 0.053059 -0.007914 2 6 0 -1.343065 0.787323 -0.013776 3 6 0 -2.395804 1.385018 -0.010235 4 1 0 -3.397652 1.747849 0.053317 5 6 0 1.161866 0.980308 -0.008290 6 6 0 2.484545 0.198283 -0.001951 7 6 0 3.725766 1.105729 -0.002250 8 6 0 5.052353 0.329232 0.004078 9 6 0 6.285531 1.244694 0.003728 10 1 0 7.215120 0.664128 0.008301 11 1 0 6.298952 1.889426 -0.883903 12 1 0 6.294452 1.896165 0.886482 13 1 0 5.083305 -0.325332 0.886235 14 1 0 5.087776 -0.332028 -0.872902 15 1 0 3.695173 1.760934 -0.884994 16 1 0 3.690698 1.767634 0.875315 17 1 0 2.514933 -0.456697 0.881242 18 1 0 2.519409 -0.463400 -0.879966 19 1 0 1.117529 1.630653 -0.890810 20 1 0 1.113047 1.637363 0.869014 21 1 0 -0.039327 -0.603042 0.873298 22 1 0 -0.034967 -0.609594 -0.884021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465282 0.000000 3 C 2.675825 1.210583 0.000000 4 H 3.730385 2.269018 1.067420 0.000000 5 C 1.545879 2.512360 3.580616 4.624080 0.000000 6 C 2.563714 3.872686 5.022570 6.083128 1.536581 7 C 3.943896 5.078834 6.127943 7.152516 2.566973 8 C 5.134845 6.411828 7.522628 8.568400 3.944609 9 C 6.471249 7.642314 8.682480 9.696373 5.130496 10 H 7.315749 8.559100 9.637940 10.668055 6.061529 11 H 6.690848 7.769953 8.753086 9.742821 5.289882 12 H 6.690851 7.769920 8.751338 9.728979 5.289882 13 H 5.248929 6.583786 7.724378 8.770316 4.228777 14 H 5.248926 6.583825 7.726345 8.785571 4.228777 15 H 4.230917 5.204880 6.164942 7.154632 2.792066 16 H 4.230921 5.204831 6.162475 7.135879 2.792066 17 H 2.785397 4.151239 5.319960 6.364286 2.164957 18 H 2.785391 4.151301 5.322819 6.385316 2.164957 19 H 2.165766 2.744980 3.630325 4.614322 1.097158 20 H 2.165776 2.744881 3.626126 4.585190 1.097163 21 H 1.099217 2.102319 3.207179 4.180598 2.174180 22 H 1.099217 2.102337 3.211779 4.212338 2.174190 6 7 8 9 10 6 C 0.000000 7 C 1.537560 0.000000 8 C 2.571152 1.537147 0.000000 9 C 3.942399 2.563541 1.535838 0.000000 10 H 4.753468 3.517203 2.188546 1.095998 0.000000 11 H 4.264682 2.830686 2.185572 1.097155 1.771086 12 H 4.264682 2.830686 2.185572 1.097155 1.771086 13 H 2.795818 2.163389 1.098915 2.165444 2.508872 14 H 2.795818 2.163389 1.098915 2.165444 2.508872 15 H 2.165009 1.099758 2.163829 2.786806 3.793545 16 H 2.165009 1.099758 2.163829 2.786806 3.793545 17 H 1.099978 2.165144 2.797428 4.228732 4.910197 18 H 1.099978 2.165144 2.797428 4.228732 4.910197 19 H 2.170366 2.804993 4.239972 5.259031 6.238845 20 H 2.170378 2.805002 4.239983 5.259040 6.238855 21 H 2.788926 4.226394 5.248799 6.646361 7.414914 22 H 2.789023 4.226460 5.248899 6.646441 7.415009 11 12 13 14 15 11 H 0.000000 12 H 1.770404 0.000000 13 H 3.084857 2.530203 0.000000 14 H 2.530203 3.084857 1.759155 0.000000 15 H 2.606948 3.148439 3.068659 2.513957 0.000000 16 H 3.148439 2.606948 2.513957 3.068659 1.760327 17 H 4.789450 4.452050 2.571734 3.116422 3.070903 18 H 4.452050 4.789450 3.116422 2.571734 2.515971 19 H 5.187886 5.479945 4.765621 4.428916 2.580941 20 H 5.479952 5.187894 4.428929 4.765632 3.123970 21 H 7.033771 6.809036 5.130170 5.423085 4.756728 22 H 6.809085 7.033850 5.423220 5.130269 4.419654 16 17 18 19 20 16 H 0.000000 17 H 2.515971 0.000000 18 H 3.070903 1.761226 0.000000 19 H 3.123965 3.074074 2.520009 0.000000 20 H 2.580949 2.520024 3.074085 1.759843 0.000000 21 H 4.419638 2.558461 3.104926 3.072423 2.519404 22 H 4.756790 3.105079 2.558560 2.519325 3.072439 21 22 21 H 0.000000 22 H 1.757336 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C8H2),X(H12)] New FWG=C01 [X(C8H14)] 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 2.181254 -0.697784 0.000522 2 6 0 3.448443 0.037911 0.006531 3 6 0 4.500496 0.636813 0.003084 4 1 0 5.501849 1.000939 -0.060872 5 6 0 0.943290 0.228050 0.004683 6 6 0 -0.378505 -0.555467 -0.001847 7 6 0 -1.620757 0.350559 0.002195 8 6 0 -2.946467 -0.427434 -0.004306 9 6 0 -4.180684 0.486616 -0.000204 10 1 0 -5.109617 -0.094997 -0.004985 11 1 0 -4.193711 1.129211 0.888982 12 1 0 -4.191469 1.140184 -0.881386 13 1 0 -2.977794 -1.079924 -0.887985 14 1 0 -2.980022 -1.090827 0.871135 15 1 0 -1.589788 1.003688 0.886464 16 1 0 -1.587558 1.014598 -0.873828 17 1 0 -0.409270 -1.208369 -0.886564 18 1 0 -0.411501 -1.219285 0.874627 19 1 0 0.988008 0.876335 0.888699 20 1 0 0.990246 0.887254 -0.871109 21 1 0 2.145162 -1.351817 -0.882210 22 1 0 2.143043 -1.362573 0.875092 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7014698 0.5401282 0.5241869 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.3555980412 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 5.11D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957227 -0.001284 -0.000355 0.289335 Ang= -33.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221267371 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001241735 0.004145453 -0.001152739 2 6 -0.004169138 -0.000281098 0.000823339 3 6 0.001428398 -0.006955684 0.001755806 4 1 0.002091332 0.003903354 -0.001475754 5 6 0.001323222 -0.002442829 0.000003622 6 6 -0.000046428 0.002280598 -0.000013271 7 6 -0.000173361 -0.002180271 0.000012380 8 6 0.000153461 0.002366935 -0.000010628 9 6 -0.001462379 -0.000957911 0.000000507 10 1 -0.000071211 -0.000011845 0.000000527 11 1 0.000011343 -0.000048003 0.000165397 12 1 0.000010512 -0.000050139 -0.000165150 13 1 0.000030822 -0.000356552 -0.000106899 14 1 0.000030695 -0.000352212 0.000110510 15 1 -0.000031106 0.000375555 0.000181575 16 1 -0.000026516 0.000373011 -0.000182979 17 1 0.000014584 -0.000349057 -0.000200789 18 1 0.000006910 -0.000337077 0.000211182 19 1 -0.000037218 0.000356712 0.000065603 20 1 -0.000053326 0.000355413 -0.000067130 21 1 -0.000322853 0.000169564 0.000004024 22 1 0.000050521 -0.000003917 0.000040868 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955684 RMS 0.001463126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009221208 RMS 0.001282638 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.50D-04 DEPred=-7.69D-04 R=-3.25D-01 Trust test=-3.25D-01 RLast= 2.28D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56507. Iteration 1 RMS(Cart)= 0.03060766 RMS(Int)= 0.00199748 Iteration 2 RMS(Cart)= 0.00206862 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76898 -0.00111 0.00596 0.00000 0.00596 2.77494 R2 2.92129 -0.00085 0.00505 0.00000 0.00505 2.92634 R3 2.07722 -0.00011 -0.00065 0.00000 -0.00065 2.07656 R4 2.07722 -0.00003 -0.00065 0.00000 -0.00065 2.07656 R5 2.28767 -0.00456 -0.00242 0.00000 -0.00242 2.28525 R6 2.01713 -0.00072 -0.00097 0.00000 -0.00097 2.01616 R7 2.90372 -0.00172 0.00930 0.00000 0.00930 2.91302 R8 2.07333 0.00016 -0.00382 0.00000 -0.00382 2.06951 R9 2.07334 0.00016 -0.00383 0.00000 -0.00383 2.06951 R10 2.90557 -0.00173 0.00834 0.00000 0.00834 2.91391 R11 2.07866 0.00005 -0.00211 0.00000 -0.00211 2.07654 R12 2.07866 0.00003 -0.00211 0.00000 -0.00211 2.07654 R13 2.90479 -0.00142 0.00777 0.00000 0.00777 2.91256 R14 2.07824 0.00008 -0.00314 0.00000 -0.00314 2.07510 R15 2.07824 0.00008 -0.00314 0.00000 -0.00314 2.07510 R16 2.90231 -0.00185 0.00891 0.00000 0.00891 2.91123 R17 2.07665 0.00013 -0.00302 0.00000 -0.00302 2.07363 R18 2.07665 0.00012 -0.00302 0.00000 -0.00302 2.07363 R19 2.07114 -0.00005 -0.00003 0.00000 -0.00003 2.07111 R20 2.07332 -0.00016 -0.00089 0.00000 -0.00089 2.07243 R21 2.07332 -0.00016 -0.00089 0.00000 -0.00089 2.07243 A1 1.97343 0.00150 -0.00139 0.00000 -0.00138 1.97205 A2 1.90755 -0.00084 -0.00382 0.00000 -0.00382 1.90373 A3 1.90758 -0.00042 -0.00384 0.00000 -0.00383 1.90374 A4 1.90945 -0.00005 -0.00018 0.00000 -0.00017 1.90927 A5 1.90946 -0.00030 -0.00018 0.00000 -0.00018 1.90928 A6 1.85245 0.00001 0.01010 0.00000 0.01010 1.86256 A7 1.96436 -0.00016 0.00394 0.00000 0.00393 1.96829 A8 1.90012 0.00008 -0.00095 0.00000 -0.00096 1.89917 A9 1.90013 0.00007 -0.00096 0.00000 -0.00096 1.89917 A10 1.91748 0.00010 -0.00422 0.00000 -0.00422 1.91326 A11 1.91749 0.00011 -0.00423 0.00000 -0.00423 1.91326 A12 1.86127 -0.00020 0.00666 0.00000 0.00666 1.86793 A13 1.97634 -0.00027 0.00314 0.00000 0.00314 1.97948 A14 1.90725 0.00013 -0.00280 0.00000 -0.00280 1.90444 A15 1.90725 0.00012 -0.00280 0.00000 -0.00280 1.90444 A16 1.90634 0.00013 -0.00361 0.00000 -0.00362 1.90272 A17 1.90634 0.00014 -0.00361 0.00000 -0.00362 1.90272 A18 1.85650 -0.00026 0.01020 0.00000 0.01020 1.86671 A19 1.98073 -0.00035 0.00266 0.00000 0.00266 1.98340 A20 1.90638 0.00015 -0.00319 0.00000 -0.00319 1.90319 A21 1.90638 0.00015 -0.00319 0.00000 -0.00319 1.90319 A22 1.90527 0.00016 -0.00280 0.00000 -0.00280 1.90246 A23 1.90527 0.00016 -0.00280 0.00000 -0.00280 1.90246 A24 1.85567 -0.00027 0.00986 0.00000 0.00985 1.86553 A25 1.97343 -0.00009 0.00144 0.00000 0.00144 1.97487 A26 1.90552 0.00008 -0.00279 0.00000 -0.00279 1.90272 A27 1.90552 0.00008 -0.00279 0.00000 -0.00279 1.90272 A28 1.90987 0.00006 -0.00210 0.00000 -0.00210 1.90777 A29 1.90987 0.00006 -0.00210 0.00000 -0.00210 1.90777 A30 1.85594 -0.00020 0.00883 0.00000 0.00883 1.86477 A31 1.94473 -0.00008 0.00373 0.00000 0.00373 1.94846 A32 1.93936 0.00006 -0.00511 0.00000 -0.00510 1.93426 A33 1.93936 0.00006 -0.00511 0.00000 -0.00510 1.93426 A34 1.87998 0.00002 0.00186 0.00000 0.00186 1.88184 A35 1.87998 0.00002 0.00186 0.00000 0.00186 1.88184 A36 1.87748 -0.00007 0.00311 0.00000 0.00312 1.88061 A37 3.15220 -0.00704 -0.02632 0.00000 -0.02632 3.12588 A38 3.31856 -0.00922 -0.11316 0.00000 -0.11316 3.20540 A39 3.14522 0.00052 0.00925 0.00000 0.00925 3.15446 A40 3.10300 0.00053 0.03081 0.00000 0.03081 3.13381 D1 3.14148 -0.00013 0.00007 0.00000 0.00007 3.14154 D2 -1.01147 -0.00005 -0.00337 0.00000 -0.00337 -1.01484 D3 1.01122 -0.00020 0.00351 0.00000 0.00351 1.01473 D4 1.01115 -0.00004 0.00602 0.00000 0.00602 1.01718 D5 3.14139 0.00004 0.00259 0.00000 0.00259 -3.13920 D6 -1.11910 -0.00011 0.00947 0.00000 0.00947 -1.10963 D7 -1.01134 0.00014 -0.00592 0.00000 -0.00592 -1.01726 D8 1.11889 0.00022 -0.00935 0.00000 -0.00935 1.10954 D9 3.14159 0.00007 -0.00247 0.00000 -0.00247 3.13911 D10 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D11 -1.01244 0.00009 -0.00454 0.00000 -0.00454 -1.01698 D12 1.01243 -0.00008 0.00454 0.00000 0.00454 1.01698 D13 1.02120 -0.00006 0.00156 0.00000 0.00156 1.02276 D14 -3.13283 0.00002 -0.00298 0.00000 -0.00298 -3.13581 D15 -1.10796 -0.00014 0.00610 0.00000 0.00610 -1.10185 D16 -1.02119 0.00006 -0.00157 0.00000 -0.00157 -1.02276 D17 1.10796 0.00014 -0.00611 0.00000 -0.00611 1.10186 D18 3.13284 -0.00002 0.00297 0.00000 0.00298 3.13581 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01145 0.00008 -0.00412 0.00000 -0.00412 -1.01557 D21 1.01145 -0.00008 0.00412 0.00000 0.00412 1.01557 D22 1.01193 -0.00008 0.00409 0.00000 0.00409 1.01602 D23 -3.14112 0.00000 -0.00003 0.00000 -0.00003 -3.14115 D24 -1.11821 -0.00016 0.00820 0.00000 0.00820 -1.11000 D25 -1.01193 0.00008 -0.00409 0.00000 -0.00409 -1.01602 D26 1.11821 0.00016 -0.00820 0.00000 -0.00820 1.11000 D27 3.14112 0.00000 0.00003 0.00000 0.00003 3.14115 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01114 0.00008 -0.00372 0.00000 -0.00372 -1.01486 D30 1.01114 -0.00008 0.00372 0.00000 0.00372 1.01486 D31 1.01084 -0.00007 0.00433 0.00000 0.00433 1.01517 D32 3.14129 0.00000 0.00061 0.00000 0.00061 -3.14128 D33 -1.11962 -0.00015 0.00805 0.00000 0.00805 -1.11156 D34 -1.01084 0.00007 -0.00433 0.00000 -0.00433 -1.01517 D35 1.11962 0.00015 -0.00805 0.00000 -0.00805 1.11156 D36 -3.14129 0.00000 -0.00061 0.00000 -0.00061 3.14128 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04495 0.00000 0.00139 0.00000 0.00140 -1.04355 D39 1.04495 -0.00001 -0.00139 0.00000 -0.00140 1.04355 D40 1.01358 -0.00009 0.00412 0.00000 0.00412 1.01769 D41 3.11022 -0.00008 0.00551 0.00000 0.00551 3.11574 D42 -1.08307 -0.00009 0.00272 0.00000 0.00272 -1.08035 D43 -1.01358 0.00009 -0.00412 0.00000 -0.00412 -1.01769 D44 1.08307 0.00009 -0.00272 0.00000 -0.00272 1.08035 D45 -3.11022 0.00008 -0.00551 0.00000 -0.00551 -3.11574 Item Value Threshold Converged? Maximum Force 0.009221 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.236553 0.001800 NO RMS Displacement 0.030859 0.001200 NO Predicted change in Energy=-3.483892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085079 0.025830 -0.003122 2 6 0 -1.357967 0.757982 -0.005423 3 6 0 -2.394911 1.380202 -0.003822 4 1 0 -3.340852 1.873028 0.020786 5 6 0 1.149971 0.959993 -0.003260 6 6 0 2.483302 0.186393 -0.000769 7 6 0 3.723440 1.102765 -0.000879 8 6 0 5.059580 0.334513 0.001607 9 6 0 6.290722 1.260578 0.001473 10 1 0 7.226086 0.689378 0.003263 11 1 0 6.293165 1.905802 -0.885315 12 1 0 6.291380 1.908431 0.886346 13 1 0 5.095781 -0.317039 0.883804 14 1 0 5.097556 -0.319654 -0.878578 15 1 0 3.687335 1.754451 -0.883950 16 1 0 3.685557 1.757069 0.880179 17 1 0 2.519640 -0.465214 0.883302 18 1 0 2.521420 -0.467835 -0.882826 19 1 0 1.102487 1.608108 -0.884745 20 1 0 1.100709 1.610727 0.876198 21 1 0 -0.048228 -0.627621 0.879579 22 1 0 -0.046498 -0.630179 -0.883849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468433 0.000000 3 C 2.677620 1.209303 0.000000 4 H 3.743363 2.275049 1.066905 0.000000 5 C 1.548551 2.516062 3.569701 4.582762 0.000000 6 C 2.573395 3.883566 5.022166 6.063494 1.541503 7 C 3.957854 5.093093 6.124639 7.106194 2.577427 8 C 5.153913 6.431507 7.527478 8.540178 3.959329 9 C 6.494264 7.665187 8.686458 9.651045 5.149533 10 H 7.341217 8.584332 9.645769 10.633038 6.082141 11 H 6.707798 7.786625 8.748482 9.676589 5.303302 12 H 6.707799 7.786610 8.747747 9.671108 5.303302 13 H 5.267400 6.602822 7.731686 8.758879 4.241121 14 H 5.267399 6.602839 7.732514 8.764898 4.241121 15 H 4.242062 5.217263 6.156980 7.087172 2.800891 16 H 4.242064 5.217241 6.155939 7.079719 2.800891 17 H 2.794894 4.161956 5.324037 6.368412 2.166380 18 H 2.794892 4.161983 5.325241 6.376706 2.166380 19 H 2.165913 2.747682 3.613829 4.542403 1.095136 20 H 2.165917 2.747639 3.612055 4.530783 1.095138 21 H 1.098870 2.102032 3.212269 4.222812 2.176145 22 H 1.098870 2.102040 3.214206 4.235230 2.176149 6 7 8 9 10 6 C 0.000000 7 C 1.541973 0.000000 8 C 2.580534 1.541261 0.000000 9 C 3.956050 2.572129 1.540554 0.000000 10 H 4.769383 3.526958 2.195377 1.095983 0.000000 11 H 4.272452 2.833828 2.185706 1.096682 1.771891 12 H 4.272452 2.833828 2.185706 1.096682 1.771891 13 H 2.803740 2.163753 1.097316 2.166857 2.515239 14 H 2.803740 2.163753 1.097316 2.166857 2.515239 15 H 2.165297 1.098095 2.164138 2.793834 3.800564 16 H 2.165297 1.098095 2.164138 2.793834 3.800564 17 H 1.098860 2.165518 2.805039 4.239934 4.925260 18 H 1.098860 2.165518 2.805039 4.239934 4.925260 19 H 2.170101 2.811758 4.250441 5.274840 6.255484 20 H 2.170106 2.811762 4.250446 5.274844 6.255489 21 H 2.801120 4.242042 5.271265 6.672230 7.444331 22 H 2.801162 4.242071 5.271309 6.672265 7.444373 11 12 13 14 15 11 H 0.000000 12 H 1.771663 0.000000 13 H 3.082942 2.526298 0.000000 14 H 2.526298 3.082942 1.762385 0.000000 15 H 2.610222 3.152572 3.065901 2.508120 0.000000 16 H 3.152572 2.610222 2.508120 3.065901 1.764132 17 H 4.794706 4.456481 2.580398 3.125869 3.068160 18 H 4.456481 4.794706 3.125869 2.580398 2.509565 19 H 5.199207 5.491044 4.772876 4.435863 2.588987 20 H 5.491047 5.199211 4.435869 4.772881 3.131998 21 H 7.053109 6.828048 5.153378 5.446564 4.768515 22 H 6.828069 7.053143 5.446622 5.153421 4.430346 16 17 18 19 20 16 H 0.000000 17 H 2.509565 0.000000 18 H 3.068160 1.766131 0.000000 19 H 3.131996 3.071315 2.514540 0.000000 20 H 2.588990 2.514547 3.071320 1.760946 0.000000 21 H 4.430339 2.573002 3.120047 3.071721 2.516003 22 H 4.768542 3.120113 2.573045 2.515968 3.071728 21 22 21 H 0.000000 22 H 1.763431 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.191156 -0.712702 0.000047 2 6 0 3.461123 0.024506 0.002591 3 6 0 4.495582 0.650848 0.001218 4 1 0 5.439543 1.147462 -0.023271 5 6 0 0.952400 0.216540 0.001899 6 6 0 -0.377844 -0.562356 -0.000854 7 6 0 -1.621618 0.349074 0.000952 8 6 0 -2.954692 -0.424484 -0.001789 9 6 0 -4.189508 0.496675 0.000048 10 1 0 -5.122593 -0.078239 -0.001960 11 1 0 -4.194078 1.140834 0.887601 12 1 0 -4.193182 1.145566 -0.884056 13 1 0 -2.988738 -1.075130 -0.884740 14 1 0 -2.989629 -1.079838 0.877638 15 1 0 -1.587667 0.999854 0.884776 16 1 0 -1.586775 1.004566 -0.879349 17 1 0 -0.412028 -1.213055 -0.885679 18 1 0 -0.412922 -1.217774 0.880446 19 1 0 0.997742 0.863795 0.884128 20 1 0 0.998637 0.868504 -0.876811 21 1 0 2.156467 -1.365249 -0.883409 22 1 0 2.155622 -1.369900 0.880015 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5007839 0.5386989 0.5223876 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 334.8421194787 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.42D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957284 -0.000610 -0.000173 0.289148 Ang= -33.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000707 -0.000020 -0.000199 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221866053 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458604 0.004219432 -0.000441815 2 6 -0.000013129 0.000341982 0.000338969 3 6 0.001114543 -0.002940094 0.000657472 4 1 0.001111363 0.000901169 -0.000566026 5 6 0.002706446 -0.004601873 0.000000350 6 6 -0.000287802 0.004196087 -0.000006875 7 6 -0.000303893 -0.004537909 0.000008244 8 6 -0.000059450 0.004849986 -0.000008062 9 6 -0.004277382 -0.001911026 -0.000001242 10 1 -0.000402569 -0.000270964 0.000000283 11 1 0.000365151 0.000326034 0.000130633 12 1 0.000364810 0.000325292 -0.000130936 13 1 0.000150845 -0.001410191 0.000172727 14 1 0.000151169 -0.001409523 -0.000167910 15 1 -0.000072835 0.001550402 -0.000071150 16 1 -0.000071304 0.001550292 0.000067054 17 1 0.000014736 -0.001346487 -0.000276653 18 1 0.000010871 -0.001341654 0.000283370 19 1 -0.000332739 0.001458333 -0.000572612 20 1 -0.000338981 0.001459001 0.000568647 21 1 0.000243783 -0.000672932 -0.000528427 22 1 0.000384973 -0.000735355 0.000543957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849986 RMS 0.001575435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004108062 RMS 0.001108920 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.00752 0.02146 0.03461 0.03483 0.03501 Eigenvalues --- 0.03542 0.03845 0.04831 0.04835 0.04846 Eigenvalues --- 0.05081 0.05331 0.05459 0.05556 0.05873 Eigenvalues --- 0.08270 0.08407 0.08443 0.08483 0.08877 Eigenvalues --- 0.12207 0.12257 0.12285 0.12313 0.15147 Eigenvalues --- 0.15997 0.16000 0.16005 0.16108 0.21644 Eigenvalues --- 0.21935 0.21941 0.22000 0.24030 0.25960 Eigenvalues --- 0.29420 0.29424 0.29433 0.29568 0.33953 Eigenvalues --- 0.34643 0.34808 0.34808 0.34808 0.34808 Eigenvalues --- 0.34808 0.34810 0.34810 0.34814 0.34814 Eigenvalues --- 0.34815 0.34842 0.35431 0.40012 1.17095 RFO step: Lambda=-1.29297457D-03 EMin= 3.68266097D-03 Quartic linear search produced a step of -0.03162. Iteration 1 RMS(Cart)= 0.02895818 RMS(Int)= 0.00141280 Iteration 2 RMS(Cart)= 0.00150251 RMS(Int)= 0.00002767 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00002716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77494 -0.00276 0.00014 -0.01777 -0.01763 2.75731 R2 2.92634 -0.00257 0.00012 -0.01473 -0.01461 2.91173 R3 2.07656 -0.00002 -0.00002 0.00186 0.00184 2.07841 R4 2.07656 0.00002 -0.00002 0.00194 0.00193 2.07849 R5 2.28525 -0.00296 -0.00006 0.00548 0.00542 2.29067 R6 2.01616 -0.00058 -0.00002 0.00208 0.00206 2.01822 R7 2.91302 -0.00411 0.00023 -0.02758 -0.02736 2.88566 R8 2.06951 0.00134 -0.00009 0.01079 0.01069 2.08020 R9 2.06951 0.00134 -0.00009 0.01079 0.01070 2.08021 R10 2.91391 -0.00390 0.00020 -0.02521 -0.02501 2.88890 R11 2.07654 0.00058 -0.00005 0.00603 0.00598 2.08252 R12 2.07654 0.00057 -0.00005 0.00602 0.00597 2.08251 R13 2.91256 -0.00346 0.00019 -0.02296 -0.02277 2.88979 R14 2.07510 0.00098 -0.00008 0.00886 0.00879 2.08389 R15 2.07510 0.00098 -0.00008 0.00886 0.00879 2.08389 R16 2.91123 -0.00408 0.00022 -0.02692 -0.02670 2.88452 R17 2.07363 0.00098 -0.00007 0.00862 0.00854 2.08217 R18 2.07363 0.00098 -0.00007 0.00861 0.00854 2.08217 R19 2.07111 -0.00020 0.00000 0.00014 0.00014 2.07124 R20 2.07243 0.00009 -0.00002 0.00239 0.00237 2.07480 R21 2.07243 0.00009 -0.00002 0.00239 0.00237 2.07480 A1 1.97205 -0.00003 -0.00003 0.00733 0.00724 1.97929 A2 1.90373 0.00012 -0.00009 0.00858 0.00844 1.91217 A3 1.90374 0.00028 -0.00009 0.01040 0.01025 1.91399 A4 1.90927 0.00020 0.00000 0.00026 0.00020 1.90947 A5 1.90928 0.00010 0.00000 0.00018 0.00012 1.90940 A6 1.86256 -0.00072 0.00025 -0.02888 -0.02869 1.83386 A7 1.96829 -0.00178 0.00010 -0.00979 -0.00967 1.95862 A8 1.89917 0.00051 -0.00002 0.00277 0.00278 1.90194 A9 1.89917 0.00050 -0.00002 0.00272 0.00272 1.90189 A10 1.91326 0.00077 -0.00010 0.01207 0.01197 1.92522 A11 1.91326 0.00077 -0.00010 0.01205 0.01195 1.92521 A12 1.86793 -0.00073 0.00016 -0.02065 -0.02051 1.84742 A13 1.97948 -0.00199 0.00008 -0.00790 -0.00782 1.97166 A14 1.90444 0.00071 -0.00007 0.00815 0.00809 1.91254 A15 1.90444 0.00071 -0.00007 0.00813 0.00807 1.91251 A16 1.90272 0.00079 -0.00009 0.01028 0.01020 1.91292 A17 1.90272 0.00079 -0.00009 0.01030 0.01022 1.91294 A18 1.86671 -0.00097 0.00025 -0.03057 -0.03030 1.83640 A19 1.98340 -0.00192 0.00006 -0.00664 -0.00658 1.97681 A20 1.90319 0.00073 -0.00008 0.00912 0.00904 1.91223 A21 1.90319 0.00074 -0.00008 0.00913 0.00905 1.91224 A22 1.90246 0.00072 -0.00007 0.00819 0.00812 1.91059 A23 1.90246 0.00072 -0.00007 0.00818 0.00811 1.91057 A24 1.86553 -0.00094 0.00024 -0.02968 -0.02942 1.83611 A25 1.97487 -0.00135 0.00003 -0.00275 -0.00274 1.97213 A26 1.90272 0.00058 -0.00007 0.00787 0.00779 1.91051 A27 1.90272 0.00058 -0.00007 0.00787 0.00780 1.91052 A28 1.90777 0.00049 -0.00005 0.00611 0.00605 1.91382 A29 1.90777 0.00049 -0.00005 0.00611 0.00605 1.91382 A30 1.86477 -0.00076 0.00021 -0.02675 -0.02651 1.83826 A31 1.94846 -0.00090 0.00009 -0.00995 -0.00981 1.93864 A32 1.93426 0.00071 -0.00012 0.01446 0.01428 1.94854 A33 1.93426 0.00071 -0.00012 0.01446 0.01427 1.94853 A34 1.88184 0.00002 0.00005 -0.00539 -0.00530 1.87654 A35 1.88184 0.00002 0.00005 -0.00539 -0.00530 1.87654 A36 1.88061 -0.00059 0.00008 -0.00921 -0.00929 1.87132 A37 3.12588 -0.00152 -0.00064 0.01525 0.01461 3.14049 A38 3.20540 -0.00287 -0.00275 -0.12634 -0.12909 3.07631 A39 3.15446 -0.00024 0.00023 -0.01923 -0.01901 3.13546 A40 3.13381 0.00003 0.00075 -0.04405 -0.04330 3.09051 D1 3.14154 -0.00005 0.00000 -0.00121 -0.00121 3.14033 D2 -1.01484 0.00011 -0.00008 0.00960 0.00952 -1.00532 D3 1.01473 -0.00020 0.00009 -0.01196 -0.01188 1.00285 D4 1.01718 -0.00033 0.00015 -0.01732 -0.01717 1.00000 D5 -3.13920 -0.00017 0.00006 -0.00651 -0.00645 3.13754 D6 -1.10963 -0.00049 0.00023 -0.02808 -0.02784 -1.13747 D7 -1.01726 0.00037 -0.00014 0.01718 0.01704 -1.00022 D8 1.10954 0.00053 -0.00023 0.02799 0.02777 1.13731 D9 3.13911 0.00021 -0.00006 0.00643 0.00637 -3.13770 D10 3.14159 0.00000 0.00000 0.00010 0.00010 -3.14150 D11 -1.01698 0.00019 -0.00011 0.01384 0.01373 -1.00325 D12 1.01698 -0.00018 0.00011 -0.01365 -0.01354 1.00343 D13 1.02276 0.00001 0.00004 -0.00541 -0.00535 1.01741 D14 -3.13581 0.00019 -0.00007 0.00833 0.00828 -3.12753 D15 -1.10185 -0.00018 0.00015 -0.01916 -0.01900 -1.12085 D16 -1.02276 -0.00001 -0.00004 0.00552 0.00547 -1.01729 D17 1.10186 0.00017 -0.00015 0.01926 0.01910 1.12096 D18 3.13581 -0.00019 0.00007 -0.00823 -0.00817 3.12764 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.01557 0.00015 -0.00010 0.01267 0.01257 -1.00300 D21 1.01557 -0.00015 0.00010 -0.01266 -0.01256 1.00301 D22 1.01602 -0.00014 0.00010 -0.01255 -0.01246 1.00356 D23 -3.14115 0.00001 0.00000 0.00011 0.00012 -3.14103 D24 -1.11000 -0.00029 0.00020 -0.02521 -0.02502 -1.13502 D25 -1.01602 0.00014 -0.00010 0.01254 0.01244 -1.00357 D26 1.11000 0.00029 -0.00020 0.02521 0.02502 1.13502 D27 3.14115 -0.00001 0.00000 -0.00012 -0.00012 3.14103 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.01486 0.00014 -0.00009 0.01161 0.01152 -1.00334 D30 1.01486 -0.00014 0.00009 -0.01161 -0.01153 1.00333 D31 1.01517 -0.00016 0.00011 -0.01318 -0.01308 1.00209 D32 -3.14128 -0.00003 0.00001 -0.00158 -0.00156 3.14034 D33 -1.11156 -0.00030 0.00020 -0.02480 -0.02461 -1.13617 D34 -1.01517 0.00016 -0.00011 0.01319 0.01309 -1.00208 D35 1.11156 0.00030 -0.00020 0.02479 0.02461 1.13617 D36 3.14128 0.00003 -0.00001 0.00158 0.00156 -3.14034 D37 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D38 -1.04355 -0.00010 0.00003 -0.00371 -0.00373 -1.04728 D39 1.04355 0.00010 -0.00003 0.00363 0.00365 1.04720 D40 1.01769 -0.00018 0.00010 -0.01264 -0.01255 1.00514 D41 3.11574 -0.00028 0.00013 -0.01631 -0.01624 3.09950 D42 -1.08035 -0.00008 0.00007 -0.00897 -0.00886 -1.08921 D43 -1.01769 0.00018 -0.00010 0.01257 0.01247 -1.00522 D44 1.08035 0.00008 -0.00007 0.00890 0.00879 1.08914 D45 -3.11574 0.00028 -0.00013 0.01624 0.01616 -3.09957 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.130482 0.001800 NO RMS Displacement 0.029399 0.001200 NO Predicted change in Energy=-6.754959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057282 0.032904 0.006512 2 6 0 -1.330377 0.745770 0.013020 3 6 0 -2.388593 1.336985 0.012552 4 1 0 -3.294847 1.898786 -0.048262 5 6 0 1.167614 0.967655 0.006644 6 6 0 2.484267 0.194214 0.001550 7 6 0 3.711551 1.105705 0.001746 8 6 0 5.034062 0.337966 -0.003344 9 6 0 6.255206 1.253811 -0.003120 10 1 0 7.184158 0.672113 -0.006780 11 1 0 6.271206 1.907606 -0.885026 12 1 0 6.274851 1.902307 0.882615 13 1 0 5.073080 -0.331921 0.870597 14 1 0 5.069422 -0.326621 -0.881474 15 1 0 3.672977 1.777118 -0.872190 16 1 0 3.676653 1.771810 0.879888 17 1 0 2.521871 -0.476682 0.875016 18 1 0 2.518181 -0.471375 -0.876108 19 1 0 1.111200 1.631653 -0.869526 20 1 0 1.114936 1.626424 0.886990 21 1 0 -0.005881 -0.636911 0.877353 22 1 0 -0.009660 -0.631612 -0.868652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459107 0.000000 3 C 2.671268 1.212170 0.000000 4 H 3.737157 2.278671 1.067996 0.000000 5 C 1.540821 2.507834 3.575338 4.558900 0.000000 6 C 2.546668 3.854330 5.005079 6.025463 1.527028 7 C 3.918550 5.054772 6.104536 7.051318 2.547685 8 C 5.100484 6.377511 7.489599 8.474013 3.917401 9 C 6.429480 7.602594 8.644213 9.571914 5.095643 10 H 7.269609 8.514876 9.595831 10.550639 6.023813 11 H 6.660263 7.742119 8.724870 9.602583 5.265476 12 H 6.660190 7.741658 8.725357 9.614866 5.265432 13 H 5.215396 6.549895 7.694027 8.708763 4.205708 14 H 5.215446 6.550388 7.693430 8.695268 4.205712 15 H 4.210610 5.184673 6.141589 7.017424 2.775685 16 H 4.210565 5.184069 6.142358 7.034160 2.775699 17 H 2.768756 4.132462 5.305270 6.350551 2.161988 18 H 2.768813 4.133206 5.304367 6.332005 2.161964 19 H 2.165362 2.743169 3.621249 4.489887 1.100795 20 H 2.165328 2.742067 3.622586 4.516089 1.100800 21 H 1.099845 2.100754 3.212703 4.254858 2.170221 22 H 1.099891 2.102099 3.211108 4.227104 2.170200 6 7 8 9 10 6 C 0.000000 7 C 1.528738 0.000000 8 C 2.553848 1.529210 0.000000 9 C 3.916982 2.547968 1.526423 0.000000 10 H 4.724132 3.499581 2.175909 1.096055 0.000000 11 H 4.250015 2.825109 2.184413 1.097935 1.769532 12 H 4.249986 2.825068 2.184409 1.097935 1.769531 13 H 2.781009 2.162275 1.101836 2.162256 2.496902 14 H 2.781012 2.162278 1.101834 2.162256 2.496931 15 H 2.163802 1.102745 2.163008 2.774354 3.781317 16 H 2.163809 1.102746 2.162999 2.774340 3.781283 17 H 1.102025 2.163768 2.783212 4.207555 4.882029 18 H 1.102018 2.163779 2.783236 4.207580 4.882072 19 H 2.170326 2.792411 4.220514 5.230126 6.208531 20 H 2.170322 2.792349 4.220469 5.230059 6.208461 21 H 2.767425 4.197940 5.208362 6.599339 7.361514 22 H 2.767474 4.198008 5.208451 6.599433 7.361626 11 12 13 14 15 11 H 0.000000 12 H 1.767652 0.000000 13 H 3.087588 2.536961 0.000000 14 H 2.536940 3.087586 1.752083 0.000000 15 H 2.601534 3.140821 3.073376 2.525047 0.000000 16 H 3.140870 2.601474 2.525030 3.073372 1.752090 17 H 4.779130 4.443479 2.555317 3.098031 3.075287 18 H 4.443515 4.779126 3.098053 2.555350 2.527705 19 H 5.167402 5.459536 4.751856 4.416164 2.565905 20 H 5.459507 5.167287 4.416139 4.751822 3.108214 21 H 6.998740 6.774604 5.088115 5.380378 4.735234 22 H 6.774745 6.998768 5.380432 5.088247 4.400433 16 17 18 19 20 16 H 0.000000 17 H 2.527700 0.000000 18 H 3.075298 1.751135 0.000000 19 H 3.108318 3.078716 2.530290 0.000000 20 H 2.565849 2.530349 3.078696 1.756527 0.000000 21 H 4.400342 2.532827 3.077811 3.073409 2.525670 22 H 4.735265 3.077828 2.532926 2.525608 3.073389 21 22 21 H 0.000000 22 H 1.746017 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.165031 -0.699624 0.000515 2 6 0 3.434147 0.020304 -0.005716 3 6 0 4.489056 0.617398 -0.005015 4 1 0 5.392091 1.184350 0.055891 5 6 0 0.934955 0.228294 -0.002994 6 6 0 -0.377381 -0.552452 0.001882 7 6 0 -1.609716 0.352192 -0.001649 8 6 0 -2.927940 -0.422884 0.003205 9 6 0 -4.154159 0.486148 -0.000355 10 1 0 -5.079864 -0.100703 0.003220 11 1 0 -4.174945 1.141530 0.880272 12 1 0 -4.176257 1.132830 -0.887358 13 1 0 -2.962092 -1.094648 -0.869498 14 1 0 -2.960747 -1.085977 0.882563 15 1 0 -1.576016 1.025480 0.871045 16 1 0 -1.577380 1.016801 -0.881023 17 1 0 -0.410114 -1.225216 -0.870342 18 1 0 -0.408735 -1.216540 0.880772 19 1 0 0.986532 0.894270 0.871971 20 1 0 0.985114 0.885661 -0.884535 21 1 0 2.118492 -1.371378 -0.869104 22 1 0 2.119965 -1.362719 0.876890 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6598339 0.5461097 0.5296314 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 336.4961179695 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.34D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001946 -0.000022 0.000242 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.221822026 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989322 -0.002949504 0.001073344 2 6 -0.010558926 0.004359923 -0.000795845 3 6 0.007527755 -0.001959127 -0.001746632 4 1 0.000638430 -0.001496116 0.001462172 5 6 -0.002811456 0.003094415 0.000066067 6 6 0.000157414 -0.002402485 -0.000012469 7 6 0.000119728 0.002928972 0.000001001 8 6 0.000322575 -0.002963866 -0.000007694 9 6 0.004045715 0.001121418 -0.000005874 10 1 0.000491324 0.000426987 -0.000000344 11 1 -0.000614384 -0.000685031 0.000149785 12 1 -0.000612808 -0.000682986 -0.000150897 13 1 -0.000181243 0.001616792 -0.000479318 14 1 -0.000179963 0.001609631 0.000488323 15 1 0.000075781 -0.001790032 0.000454157 16 1 0.000068912 -0.001787148 -0.000467390 17 1 0.000004025 0.001528782 0.000025730 18 1 0.000017474 0.001512268 -0.000026649 19 1 0.000463103 -0.001663592 0.001040154 20 1 0.000471156 -0.001662427 -0.001062380 21 1 0.000005804 0.000815066 0.000704771 22 1 -0.000439739 0.001028060 -0.000710012 ------------------------------------------------------------------- Cartesian Forces: Max 0.010558926 RMS 0.002128951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008807729 RMS 0.001348287 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.40D-05 DEPred=-6.75D-04 R=-6.52D-02 Trust test=-6.52D-02 RLast= 1.93D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51517. Iteration 1 RMS(Cart)= 0.01531395 RMS(Int)= 0.00037869 Iteration 2 RMS(Cart)= 0.00037788 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75731 0.00253 0.00908 0.00000 0.00908 2.76639 R2 2.91173 0.00158 0.00753 0.00000 0.00753 2.91926 R3 2.07841 0.00006 -0.00095 0.00000 -0.00095 2.07746 R4 2.07849 -0.00008 -0.00099 0.00000 -0.00099 2.07750 R5 2.29067 -0.00881 -0.00279 0.00000 -0.00279 2.28788 R6 2.01822 -0.00141 -0.00106 0.00000 -0.00106 2.01716 R7 2.88566 0.00299 0.01409 0.00000 0.01409 2.89976 R8 2.08020 -0.00187 -0.00551 0.00000 -0.00551 2.07469 R9 2.08021 -0.00187 -0.00551 0.00000 -0.00551 2.07470 R10 2.88890 0.00271 0.01288 0.00000 0.01288 2.90178 R11 2.08252 -0.00091 -0.00308 0.00000 -0.00308 2.07944 R12 2.08251 -0.00089 -0.00307 0.00000 -0.00307 2.07944 R13 2.88979 0.00261 0.01173 0.00000 0.01173 2.90152 R14 2.08389 -0.00145 -0.00453 0.00000 -0.00453 2.07936 R15 2.08389 -0.00145 -0.00453 0.00000 -0.00453 2.07936 R16 2.88452 0.00276 0.01376 0.00000 0.01376 2.89828 R17 2.08217 -0.00137 -0.00440 0.00000 -0.00440 2.07777 R18 2.08217 -0.00137 -0.00440 0.00000 -0.00440 2.07777 R19 2.07124 0.00019 -0.00007 0.00000 -0.00007 2.07117 R20 2.07480 -0.00054 -0.00122 0.00000 -0.00122 2.07358 R21 2.07480 -0.00054 -0.00122 0.00000 -0.00122 2.07358 A1 1.97929 0.00047 -0.00373 0.00000 -0.00372 1.97557 A2 1.91217 -0.00001 -0.00435 0.00000 -0.00434 1.90784 A3 1.91399 -0.00049 -0.00528 0.00000 -0.00527 1.90873 A4 1.90947 -0.00066 -0.00010 0.00000 -0.00009 1.90938 A5 1.90940 -0.00034 -0.00006 0.00000 -0.00005 1.90935 A6 1.83386 0.00107 0.01478 0.00000 0.01480 1.84866 A7 1.95862 0.00211 0.00498 0.00000 0.00498 1.96359 A8 1.90194 -0.00055 -0.00143 0.00000 -0.00144 1.90051 A9 1.90189 -0.00053 -0.00140 0.00000 -0.00141 1.90048 A10 1.92522 -0.00092 -0.00617 0.00000 -0.00617 1.91906 A11 1.92521 -0.00091 -0.00616 0.00000 -0.00616 1.91905 A12 1.84742 0.00072 0.01057 0.00000 0.01057 1.85799 A13 1.97166 0.00254 0.00403 0.00000 0.00403 1.97569 A14 1.91254 -0.00088 -0.00417 0.00000 -0.00417 1.90837 A15 1.91251 -0.00087 -0.00416 0.00000 -0.00416 1.90835 A16 1.91292 -0.00098 -0.00525 0.00000 -0.00525 1.90766 A17 1.91294 -0.00099 -0.00526 0.00000 -0.00527 1.90767 A18 1.83640 0.00105 0.01561 0.00000 0.01561 1.85201 A19 1.97681 0.00235 0.00339 0.00000 0.00339 1.98021 A20 1.91223 -0.00087 -0.00466 0.00000 -0.00466 1.90757 A21 1.91224 -0.00088 -0.00466 0.00000 -0.00466 1.90758 A22 1.91059 -0.00085 -0.00418 0.00000 -0.00419 1.90640 A23 1.91057 -0.00084 -0.00418 0.00000 -0.00418 1.90640 A24 1.83611 0.00098 0.01516 0.00000 0.01515 1.85126 A25 1.97213 0.00205 0.00141 0.00000 0.00142 1.97354 A26 1.91051 -0.00080 -0.00401 0.00000 -0.00401 1.90650 A27 1.91052 -0.00080 -0.00402 0.00000 -0.00401 1.90650 A28 1.91382 -0.00069 -0.00311 0.00000 -0.00311 1.91071 A29 1.91382 -0.00069 -0.00312 0.00000 -0.00311 1.91071 A30 1.83826 0.00085 0.01366 0.00000 0.01365 1.85191 A31 1.93864 0.00130 0.00506 0.00000 0.00504 1.94369 A32 1.94854 -0.00108 -0.00735 0.00000 -0.00734 1.94120 A33 1.94853 -0.00108 -0.00735 0.00000 -0.00734 1.94120 A34 1.87654 0.00002 0.00273 0.00000 0.00272 1.87926 A35 1.87654 0.00001 0.00273 0.00000 0.00272 1.87926 A36 1.87132 0.00089 0.00479 0.00000 0.00483 1.87614 A37 3.14049 0.00062 -0.00753 0.00000 -0.00753 3.13296 A38 3.07631 0.00293 0.06650 0.00000 0.06650 3.14281 A39 3.13546 0.00165 0.00979 0.00000 0.00979 3.14525 A40 3.09051 0.00107 0.02231 0.00000 0.02231 3.11282 D1 3.14033 0.00014 0.00062 0.00000 0.00062 3.14096 D2 -1.00532 0.00000 -0.00490 0.00000 -0.00490 -1.01022 D3 1.00285 0.00027 0.00612 0.00000 0.00612 1.00897 D4 1.00000 0.00031 0.00885 0.00000 0.00885 1.00885 D5 3.13754 0.00016 0.00332 0.00000 0.00332 3.14085 D6 -1.13747 0.00044 0.01434 0.00000 0.01434 -1.12313 D7 -1.00022 -0.00042 -0.00878 0.00000 -0.00878 -1.00900 D8 1.13731 -0.00056 -0.01430 0.00000 -0.01430 1.12300 D9 -3.13770 -0.00029 -0.00328 0.00000 -0.00328 -3.14098 D10 -3.14150 -0.00001 -0.00005 0.00000 -0.00005 -3.14155 D11 -1.00325 -0.00015 -0.00707 0.00000 -0.00708 -1.01032 D12 1.00343 0.00014 0.00698 0.00000 0.00698 1.01041 D13 1.01741 -0.00011 0.00276 0.00000 0.00275 1.02016 D14 -3.12753 -0.00025 -0.00427 0.00000 -0.00427 -3.13180 D15 -1.12085 0.00004 0.00979 0.00000 0.00978 -1.11107 D16 -1.01729 0.00011 -0.00282 0.00000 -0.00281 -1.02010 D17 1.12096 -0.00003 -0.00984 0.00000 -0.00984 1.11112 D18 3.12764 0.00025 0.00421 0.00000 0.00422 3.13185 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.00300 -0.00010 -0.00648 0.00000 -0.00648 -1.00948 D21 1.00301 0.00009 0.00647 0.00000 0.00647 1.00948 D22 1.00356 0.00008 0.00642 0.00000 0.00642 1.00998 D23 -3.14103 -0.00002 -0.00006 0.00000 -0.00006 -3.14109 D24 -1.13502 0.00018 0.01289 0.00000 0.01289 -1.12213 D25 -1.00357 -0.00008 -0.00641 0.00000 -0.00641 -1.00998 D26 1.13502 -0.00018 -0.01289 0.00000 -0.01289 1.12213 D27 3.14103 0.00002 0.00006 0.00000 0.00006 3.14109 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00334 -0.00006 -0.00594 0.00000 -0.00594 -1.00928 D30 1.00333 0.00006 0.00594 0.00000 0.00594 1.00927 D31 1.00209 0.00012 0.00674 0.00000 0.00674 1.00883 D32 3.14034 0.00005 0.00080 0.00000 0.00080 3.14114 D33 -1.13617 0.00018 0.01268 0.00000 0.01268 -1.12349 D34 -1.00208 -0.00012 -0.00674 0.00000 -0.00674 -1.00883 D35 1.13617 -0.00018 -0.01268 0.00000 -0.01268 1.12349 D36 -3.14034 -0.00005 -0.00080 0.00000 -0.00080 -3.14115 D37 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D38 -1.04728 0.00018 0.00192 0.00000 0.00193 -1.04534 D39 1.04720 -0.00018 -0.00188 0.00000 -0.00189 1.04530 D40 1.00514 0.00012 0.00647 0.00000 0.00647 1.01161 D41 3.09950 0.00030 0.00836 0.00000 0.00838 3.10788 D42 -1.08921 -0.00005 0.00456 0.00000 0.00455 -1.08466 D43 -1.00522 -0.00012 -0.00643 0.00000 -0.00643 -1.01165 D44 1.08914 0.00005 -0.00453 0.00000 -0.00452 1.08462 D45 -3.09957 -0.00030 -0.00833 0.00000 -0.00834 -3.10791 Item Value Threshold Converged? Maximum Force 0.008808 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.068782 0.001800 NO RMS Displacement 0.015264 0.001200 NO Predicted change in Energy=-3.186432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071503 0.029106 0.001439 2 6 0 -1.344571 0.751832 0.003352 3 6 0 -2.391976 1.359054 0.003858 4 1 0 -3.319748 1.886697 -0.011864 5 6 0 1.158582 0.963615 0.001432 6 6 0 2.483853 0.190116 0.000318 7 6 0 3.717722 1.104173 0.000361 8 6 0 5.047282 0.336202 -0.000751 9 6 0 6.273551 1.257348 -0.000700 10 1 0 7.205834 0.681065 -0.001483 11 1 0 6.282581 1.906727 -0.885160 12 1 0 6.283362 1.905584 0.884590 13 1 0 5.084851 -0.324212 0.877518 14 1 0 5.084054 -0.323054 -0.879924 15 1 0 3.680420 1.765400 -0.878364 16 1 0 3.681227 1.764237 0.879993 17 1 0 2.520808 -0.470827 0.879327 18 1 0 2.519993 -0.469663 -0.879594 19 1 0 1.106778 1.619395 -0.877550 20 1 0 1.107607 1.618279 0.881298 21 1 0 -0.027612 -0.632282 0.878476 22 1 0 -0.028499 -0.631086 -0.876570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463911 0.000000 3 C 2.674577 1.210693 0.000000 4 H 3.741913 2.278042 1.067434 0.000000 5 C 1.544803 2.512097 3.572512 4.572494 0.000000 6 C 2.560424 3.869413 5.013994 6.046513 1.534485 7 C 3.938781 5.074540 6.115013 7.080853 2.562997 8 C 5.127989 6.405353 7.509248 8.509486 3.938989 9 C 6.462839 7.634876 8.666125 9.613927 5.123396 10 H 7.306484 8.550699 9.621729 10.594411 6.053850 11 H 6.684752 7.765094 8.737176 9.641980 5.284966 12 H 6.684717 7.764862 8.737041 9.644880 5.284945 13 H 5.242169 6.577196 7.713599 8.735926 4.223934 14 H 5.242193 6.577444 7.713727 8.732721 4.223936 15 H 4.226783 5.201468 6.149587 7.054636 2.788649 16 H 4.226762 5.201163 6.149437 7.058615 2.788656 17 H 2.782211 4.147695 5.315106 6.361150 2.164251 18 H 2.782237 4.148071 5.315274 6.356726 2.164240 19 H 2.165638 2.745499 3.617449 4.518296 1.097880 20 H 2.165623 2.744940 3.617206 4.524518 1.097883 21 H 1.099343 2.101427 3.212568 4.239826 2.173281 22 H 1.099365 2.102087 3.212761 4.233116 2.173274 6 7 8 9 10 6 C 0.000000 7 C 1.535557 0.000000 8 C 2.567589 1.535418 0.000000 9 C 3.937105 2.560415 1.533703 0.000000 10 H 4.747436 3.513681 2.185928 1.096018 0.000000 11 H 4.261592 2.829619 2.185107 1.097290 1.770742 12 H 4.261578 2.829599 2.185105 1.097290 1.770742 13 H 2.792706 2.163038 1.099507 2.164626 2.506351 14 H 2.792707 2.163039 1.099507 2.164626 2.506365 15 H 2.164573 1.100350 2.163590 2.784374 3.791207 16 H 2.164576 1.100350 2.163585 2.784367 3.791190 17 H 1.100394 2.164673 2.794442 4.224230 4.904300 18 H 1.100391 2.164679 2.794454 4.224242 4.904321 19 H 2.170214 2.802358 4.235910 5.253141 6.232692 20 H 2.170214 2.802330 4.235891 5.253110 6.232660 21 H 2.784771 4.220650 5.240758 6.636889 7.404185 22 H 2.784819 4.220699 5.240826 6.636954 7.404262 11 12 13 14 15 11 H 0.000000 12 H 1.769750 0.000000 13 H 3.085236 2.531496 0.000000 14 H 2.531485 3.085235 1.757443 0.000000 15 H 2.606005 3.146898 3.069532 2.516313 0.000000 16 H 3.146921 2.605976 2.516304 3.069530 1.758357 17 H 4.787183 4.450189 2.568232 3.112400 3.071626 18 H 4.450206 4.787180 3.112410 2.568249 2.518352 19 H 5.183778 5.475771 4.762661 4.426267 2.577780 20 H 5.475758 5.183724 4.426257 4.762647 3.120484 21 H 7.026771 6.802147 5.121736 5.414491 4.752353 22 H 6.802228 7.026804 5.414549 5.121825 4.415793 16 17 18 19 20 16 H 0.000000 17 H 2.518350 0.000000 18 H 3.071632 1.758922 0.000000 19 H 3.120533 3.074919 2.522171 0.000000 20 H 2.577755 2.522202 3.074911 1.758849 0.000000 21 H 4.415743 2.553529 3.099604 3.072542 2.520666 22 H 4.752384 3.099648 2.553601 2.520619 3.072537 21 22 21 H 0.000000 22 H 1.755047 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.178422 -0.706435 0.000261 2 6 0 3.448041 0.022333 -0.001396 3 6 0 4.492549 0.634526 -0.001695 4 1 0 5.417797 1.166576 0.014214 5 6 0 0.943910 0.222218 -0.000407 6 6 0 -0.377670 -0.557572 0.000445 7 6 0 -1.615869 0.350611 -0.000269 8 6 0 -2.941765 -0.423669 0.000579 9 6 0 -4.172398 0.491638 -0.000143 10 1 0 -5.101932 -0.089069 0.000465 11 1 0 -4.184825 1.141198 0.884143 12 1 0 -4.184979 1.139590 -0.885606 13 1 0 -2.975887 -1.084484 -0.877530 14 1 0 -2.975712 -1.082863 0.879912 15 1 0 -1.582019 1.012237 0.878295 16 1 0 -1.582203 1.010612 -0.880062 17 1 0 -0.411175 -1.218912 -0.878403 18 1 0 -0.410984 -1.217285 0.880518 19 1 0 0.992288 0.878465 0.878420 20 1 0 0.992082 0.876887 -0.880428 21 1 0 2.137983 -1.368253 -0.876618 22 1 0 2.138248 -1.366595 0.878428 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5780448 0.5422573 0.5258660 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.6374775084 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.25D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000909 -0.000011 0.000124 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001034 0.000011 -0.000118 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.222181199 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224070 0.000743620 0.000304403 2 6 -0.005285971 0.002453480 -0.000211643 3 6 0.004318183 -0.002549745 -0.000472184 4 1 0.000984338 -0.000329680 0.000382130 5 6 0.000092400 -0.000903744 0.000013086 6 6 -0.000079115 0.001045037 0.000000170 7 6 -0.000113689 -0.000953929 -0.000003101 8 6 0.000135369 0.001103008 0.000001275 9 6 -0.000311786 -0.000466749 -0.000000393 10 1 0.000024803 0.000067465 -0.000000111 11 1 -0.000106984 -0.000166742 0.000145281 12 1 -0.000106619 -0.000166321 -0.000145236 13 1 -0.000012147 0.000059954 -0.000165997 14 1 -0.000011979 0.000058836 0.000165470 15 1 -0.000000208 -0.000071946 0.000209338 16 1 -0.000002220 -0.000072184 -0.000209925 17 1 0.000006949 0.000049576 -0.000150456 18 1 0.000011694 0.000044517 0.000146774 19 1 0.000048931 -0.000058292 0.000234088 20 1 0.000052925 -0.000061153 -0.000238511 21 1 0.000137593 0.000049921 0.000051315 22 1 -0.000006536 0.000125072 -0.000055774 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285971 RMS 0.001001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006029820 RMS 0.000628004 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.00789 0.02866 0.03445 0.03469 0.03479 Eigenvalues --- 0.03543 0.04216 0.04811 0.04815 0.04832 Eigenvalues --- 0.05180 0.05286 0.05463 0.05505 0.06000 Eigenvalues --- 0.08309 0.08427 0.08445 0.08488 0.09284 Eigenvalues --- 0.12192 0.12270 0.12284 0.12316 0.15674 Eigenvalues --- 0.16000 0.16002 0.16036 0.16145 0.21803 Eigenvalues --- 0.21901 0.21906 0.22246 0.23848 0.29189 Eigenvalues --- 0.29419 0.29426 0.29430 0.31327 0.34056 Eigenvalues --- 0.34747 0.34808 0.34808 0.34808 0.34808 Eigenvalues --- 0.34809 0.34810 0.34814 0.34814 0.34815 Eigenvalues --- 0.34836 0.34913 0.35489 0.39997 1.19889 RFO step: Lambda=-8.91803558D-05 EMin= 3.68266260D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00914993 RMS(Int)= 0.00020451 Iteration 2 RMS(Cart)= 0.00026516 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76639 -0.00022 0.00000 -0.00131 -0.00131 2.76508 R2 2.91926 -0.00059 0.00000 -0.00254 -0.00254 2.91672 R3 2.07746 0.00002 0.00000 0.00004 0.00004 2.07750 R4 2.07750 -0.00003 0.00000 -0.00009 -0.00009 2.07741 R5 2.28788 -0.00603 0.00000 -0.00474 -0.00474 2.28314 R6 2.01716 -0.00102 0.00000 -0.00241 -0.00241 2.01475 R7 2.89976 -0.00076 0.00000 -0.00357 -0.00357 2.89619 R8 2.07469 -0.00023 0.00000 -0.00011 -0.00011 2.07458 R9 2.07470 -0.00023 0.00000 -0.00012 -0.00012 2.07458 R10 2.90178 -0.00077 0.00000 -0.00351 -0.00351 2.89827 R11 2.07944 -0.00015 0.00000 -0.00019 -0.00019 2.07925 R12 2.07944 -0.00014 0.00000 -0.00018 -0.00018 2.07926 R13 2.90152 -0.00058 0.00000 -0.00281 -0.00281 2.89871 R14 2.07936 -0.00021 0.00000 -0.00020 -0.00020 2.07916 R15 2.07936 -0.00021 0.00000 -0.00020 -0.00020 2.07916 R16 2.89828 -0.00084 0.00000 -0.00382 -0.00382 2.89446 R17 2.07777 -0.00017 0.00000 -0.00008 -0.00008 2.07769 R18 2.07777 -0.00017 0.00000 -0.00008 -0.00008 2.07769 R19 2.07117 -0.00001 0.00000 -0.00003 -0.00003 2.07115 R20 2.07358 -0.00022 0.00000 -0.00055 -0.00055 2.07303 R21 2.07358 -0.00022 0.00000 -0.00054 -0.00054 2.07303 A1 1.97557 0.00021 0.00000 0.00125 0.00125 1.97682 A2 1.90784 0.00007 0.00000 0.00153 0.00153 1.90936 A3 1.90873 -0.00009 0.00000 -0.00045 -0.00045 1.90828 A4 1.90938 -0.00021 0.00000 -0.00093 -0.00094 1.90845 A5 1.90935 -0.00012 0.00000 -0.00091 -0.00091 1.90844 A6 1.84866 0.00014 0.00000 -0.00060 -0.00060 1.84806 A7 1.96359 0.00009 0.00000 0.00042 0.00042 1.96401 A8 1.90051 0.00001 0.00000 0.00049 0.00049 1.90099 A9 1.90048 0.00001 0.00000 0.00057 0.00057 1.90106 A10 1.91906 -0.00004 0.00000 0.00020 0.00020 1.91926 A11 1.91905 -0.00004 0.00000 0.00027 0.00027 1.91932 A12 1.85799 -0.00004 0.00000 -0.00209 -0.00209 1.85590 A13 1.97569 0.00020 0.00000 0.00096 0.00096 1.97665 A14 1.90837 -0.00005 0.00000 0.00029 0.00029 1.90866 A15 1.90835 -0.00004 0.00000 0.00033 0.00033 1.90868 A16 1.90766 -0.00006 0.00000 0.00027 0.00027 1.90793 A17 1.90767 -0.00006 0.00000 0.00024 0.00023 1.90791 A18 1.85201 0.00000 0.00000 -0.00231 -0.00230 1.84970 A19 1.98021 0.00014 0.00000 0.00078 0.00078 1.98099 A20 1.90757 -0.00004 0.00000 0.00035 0.00034 1.90792 A21 1.90758 -0.00004 0.00000 0.00033 0.00033 1.90790 A22 1.90640 -0.00003 0.00000 0.00034 0.00034 1.90674 A23 1.90640 -0.00003 0.00000 0.00035 0.00035 1.90675 A24 1.85126 -0.00002 0.00000 -0.00237 -0.00236 1.84889 A25 1.97354 0.00029 0.00000 0.00161 0.00161 1.97515 A26 1.90650 -0.00009 0.00000 0.00004 0.00004 1.90654 A27 1.90650 -0.00009 0.00000 0.00004 0.00003 1.90654 A28 1.91071 -0.00007 0.00000 0.00013 0.00012 1.91083 A29 1.91071 -0.00007 0.00000 0.00012 0.00012 1.91083 A30 1.85191 0.00002 0.00000 -0.00218 -0.00218 1.84973 A31 1.94369 0.00017 0.00000 0.00100 0.00100 1.94469 A32 1.94120 -0.00016 0.00000 -0.00051 -0.00051 1.94069 A33 1.94120 -0.00016 0.00000 -0.00051 -0.00051 1.94069 A34 1.87926 0.00002 0.00000 0.00011 0.00011 1.87937 A35 1.87926 0.00002 0.00000 0.00011 0.00011 1.87936 A36 1.87614 0.00012 0.00000 -0.00020 -0.00020 1.87594 A37 3.13296 -0.00049 0.00000 -0.00734 -0.00734 3.12562 A38 3.14281 -0.00005 0.00000 0.00398 0.00398 3.14680 A39 3.14525 0.00064 0.00000 0.01150 0.01150 3.15675 A40 3.11282 0.00050 0.00000 0.06175 0.06175 3.17457 D1 3.14096 0.00005 0.00000 0.00138 0.00138 -3.14084 D2 -1.01022 0.00006 0.00000 0.00227 0.00227 -1.00796 D3 1.00897 0.00003 0.00000 0.00036 0.00036 1.00933 D4 1.00885 -0.00003 0.00000 -0.00075 -0.00075 1.00810 D5 3.14085 -0.00001 0.00000 0.00013 0.00013 3.14098 D6 -1.12313 -0.00004 0.00000 -0.00178 -0.00178 -1.12491 D7 -1.00900 -0.00001 0.00000 0.00100 0.00100 -1.00800 D8 1.12300 0.00000 0.00000 0.00188 0.00188 1.12488 D9 -3.14098 -0.00003 0.00000 -0.00003 -0.00003 -3.14101 D10 -3.14155 0.00000 0.00000 -0.00018 -0.00018 3.14146 D11 -1.01032 0.00002 0.00000 0.00103 0.00103 -1.00929 D12 1.01041 -0.00003 0.00000 -0.00138 -0.00138 1.00903 D13 1.02016 -0.00005 0.00000 -0.00123 -0.00123 1.01893 D14 -3.13180 -0.00002 0.00000 -0.00002 -0.00002 -3.13182 D15 -1.11107 -0.00007 0.00000 -0.00243 -0.00243 -1.11350 D16 -1.02010 0.00005 0.00000 0.00103 0.00103 -1.01907 D17 1.11112 0.00007 0.00000 0.00224 0.00224 1.11336 D18 3.13185 0.00002 0.00000 -0.00017 -0.00017 3.13168 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -1.00948 0.00003 0.00000 0.00122 0.00122 -1.00826 D21 1.00948 -0.00003 0.00000 -0.00123 -0.00123 1.00825 D22 1.00998 -0.00003 0.00000 -0.00123 -0.00123 1.00874 D23 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14110 D24 -1.12213 -0.00006 0.00000 -0.00246 -0.00246 -1.12459 D25 -1.00998 0.00003 0.00000 0.00125 0.00125 -1.00874 D26 1.12213 0.00006 0.00000 0.00247 0.00247 1.12461 D27 3.14109 0.00000 0.00000 0.00002 0.00002 3.14111 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00928 0.00004 0.00000 0.00129 0.00129 -1.00799 D30 1.00927 -0.00004 0.00000 -0.00128 -0.00128 1.00800 D31 1.00883 -0.00003 0.00000 -0.00122 -0.00122 1.00760 D32 3.14114 0.00001 0.00000 0.00006 0.00006 3.14120 D33 -1.12349 -0.00006 0.00000 -0.00250 -0.00250 -1.12600 D34 -1.00883 0.00003 0.00000 0.00122 0.00122 -1.00761 D35 1.12349 0.00006 0.00000 0.00250 0.00250 1.12599 D36 -3.14115 -0.00001 0.00000 -0.00006 -0.00006 -3.14121 D37 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D38 -1.04534 0.00003 0.00000 0.00050 0.00050 -1.04484 D39 1.04530 -0.00003 0.00000 -0.00043 -0.00043 1.04487 D40 1.01161 -0.00003 0.00000 -0.00121 -0.00121 1.01040 D41 3.10788 0.00000 0.00000 -0.00074 -0.00074 3.10714 D42 -1.08466 -0.00007 0.00000 -0.00168 -0.00168 -1.08633 D43 -1.01165 0.00003 0.00000 0.00127 0.00127 -1.01038 D44 1.08462 0.00007 0.00000 0.00174 0.00174 1.08636 D45 -3.10791 0.00000 0.00000 0.00080 0.00080 -3.10711 Item Value Threshold Converged? Maximum Force 0.006030 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.061041 0.001800 NO RMS Displacement 0.009148 0.001200 NO Predicted change in Energy=-4.478031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069566 0.025481 -0.003003 2 6 0 -1.343767 0.744789 -0.006273 3 6 0 -2.384134 1.359066 -0.003577 4 1 0 -3.300392 1.903667 0.020437 5 6 0 1.158360 0.960612 -0.003031 6 6 0 2.483222 0.190166 -0.000648 7 6 0 3.715026 1.103886 -0.000833 8 6 0 5.044374 0.338527 0.001554 9 6 0 6.269215 1.258207 0.001361 10 1 0 7.201942 0.682673 0.003079 11 1 0 6.278872 1.905647 -0.884156 12 1 0 6.277210 1.908234 0.884997 13 1 0 5.081112 -0.320926 0.880529 14 1 0 5.082776 -0.323512 -0.875403 15 1 0 3.678231 1.764172 -0.880152 16 1 0 3.676560 1.766759 0.876465 17 1 0 2.519747 -0.469806 0.878979 18 1 0 2.521432 -0.472402 -0.878257 19 1 0 1.107091 1.615407 -0.882706 20 1 0 1.105310 1.617908 0.874670 21 1 0 -0.024927 -0.634217 0.875297 22 1 0 -0.023100 -0.636631 -0.879330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463217 0.000000 3 C 2.671269 1.208184 0.000000 4 H 3.737160 2.274223 1.066159 0.000000 5 C 1.543462 2.511421 3.564833 4.557452 0.000000 6 C 2.558096 3.866974 5.005746 6.032140 1.532597 7 C 3.935239 5.071526 6.104497 7.060892 2.560678 8 C 5.123515 6.401052 7.498284 8.490297 3.935494 9 C 6.457537 7.630279 8.653939 9.591369 5.119513 10 H 7.301149 8.545941 9.609913 10.573086 6.049973 11 H 6.679380 7.760341 8.724783 9.621880 5.281014 12 H 6.679437 7.760623 8.724107 9.616545 5.281023 13 H 5.237377 6.572765 7.702852 8.714251 4.220308 14 H 5.237319 6.572452 7.703630 8.720113 4.220314 15 H 4.223555 5.198391 6.138792 7.037875 2.786538 16 H 4.223621 5.198782 6.137810 7.030604 2.786524 17 H 2.779882 4.145558 5.307705 6.343854 2.162733 18 H 2.779790 4.145079 5.308854 6.351928 2.162757 19 H 2.164778 2.744598 3.609326 4.508288 1.097822 20 H 2.164826 2.745246 3.607567 4.496841 1.097822 21 H 1.099366 2.101943 3.211146 4.230876 2.171430 22 H 1.099318 2.101122 3.213135 4.243034 2.171390 6 7 8 9 10 6 C 0.000000 7 C 1.533697 0.000000 8 C 2.565447 1.533931 0.000000 9 C 3.933759 2.558847 1.531681 0.000000 10 H 4.744355 3.512267 2.184843 1.096003 0.000000 11 H 4.257983 2.827787 2.182735 1.097001 1.770568 12 H 4.257989 2.827801 2.182736 1.097002 1.770567 13 H 2.790470 2.161730 1.099465 2.162911 2.505005 14 H 2.790474 2.161730 1.099466 2.162912 2.504996 15 H 2.163116 1.100242 2.162457 2.783212 3.790288 16 H 2.163106 1.100242 2.162459 2.783216 3.790298 17 H 1.100291 2.163162 2.792314 4.220753 4.900854 18 H 1.100297 2.163151 2.792294 4.220735 4.900829 19 H 2.168658 2.800121 4.232557 5.249447 6.229111 20 H 2.168703 2.800241 4.232656 5.249569 6.229227 21 H 2.781672 4.216142 5.235214 6.630328 7.397473 22 H 2.781605 4.216011 5.235092 6.630178 7.397327 11 12 13 14 15 11 H 0.000000 12 H 1.769156 0.000000 13 H 3.083239 2.529787 0.000000 14 H 2.529796 3.083241 1.755935 0.000000 15 H 2.604489 3.145028 3.068503 2.516187 0.000000 16 H 3.145012 2.604509 2.516189 3.068504 1.756620 17 H 4.783559 4.446756 2.565689 3.109402 3.070389 18 H 4.446740 4.783551 3.109378 2.565669 2.518025 19 H 5.179918 5.471805 4.759330 4.423295 2.575441 20 H 5.471929 5.180053 4.423360 4.759424 3.117807 21 H 7.020289 6.795666 5.115644 5.408338 4.748394 22 H 6.795443 7.020192 5.408304 5.115470 4.411769 16 17 18 19 20 16 H 0.000000 17 H 2.518024 0.000000 18 H 3.070376 1.757239 0.000000 19 H 3.117653 3.073637 2.521771 0.000000 20 H 2.575556 2.521746 3.073688 1.757379 0.000000 21 H 4.411994 2.549982 3.095979 3.071294 2.519822 22 H 4.748325 3.096054 2.549827 2.519727 3.071283 21 22 21 H 0.000000 22 H 1.754630 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.176819 -0.708171 -0.000106 2 6 0 3.447244 0.017785 0.003379 3 6 0 4.484384 0.637497 0.000891 4 1 0 5.397769 1.186909 -0.022936 5 6 0 0.944021 0.220527 0.001648 6 6 0 -0.376796 -0.556833 -0.000986 7 6 0 -1.613360 0.350433 0.000902 8 6 0 -2.938690 -0.421863 -0.001728 9 6 0 -4.168322 0.491399 0.000172 10 1 0 -5.098028 -0.089001 -0.001762 11 1 0 -4.180913 1.137730 0.886462 12 1 0 -4.180164 1.142423 -0.882687 13 1 0 -2.972426 -1.080456 -0.881466 14 1 0 -2.973185 -1.085133 0.874462 15 1 0 -1.579571 1.009860 0.880986 16 1 0 -1.578806 1.014537 -0.875627 17 1 0 -0.410317 -1.215944 -0.881378 18 1 0 -0.411097 -1.220631 0.875855 19 1 0 0.992312 0.874538 0.882074 20 1 0 0.993189 0.879131 -0.875299 21 1 0 2.135183 -1.367051 -0.879167 22 1 0 2.134260 -1.371555 0.875456 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5617951 0.5435312 0.5270097 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.9327425055 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.19D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000902 0.000010 -0.000042 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.222199010 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012376 -0.000374083 -0.000524227 2 6 -0.000729477 0.000734021 0.000505217 3 6 0.000751160 -0.000218192 0.000575963 4 1 -0.000083816 -0.000198587 -0.000545100 5 6 -0.000280398 0.000187350 -0.000027214 6 6 0.000002324 -0.000062721 0.000001869 7 6 0.000003332 0.000096704 0.000004932 8 6 0.000047742 -0.000154981 -0.000000566 9 6 0.000244035 0.000034390 0.000000637 10 1 0.000010241 0.000042006 0.000000201 11 1 -0.000016907 -0.000012246 -0.000014418 12 1 -0.000018009 -0.000012830 0.000014118 13 1 -0.000036193 0.000078034 -0.000015174 14 1 -0.000036027 0.000079951 0.000015497 15 1 0.000006401 -0.000095670 0.000006799 16 1 0.000009452 -0.000095082 -0.000005649 17 1 0.000013014 0.000061946 0.000044874 18 1 0.000004730 0.000070699 -0.000039355 19 1 0.000034178 -0.000092175 0.000081686 20 1 0.000027019 -0.000096286 -0.000077282 21 1 -0.000098881 0.000075059 0.000069559 22 1 0.000133705 -0.000047305 -0.000072365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751160 RMS 0.000225991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891932 RMS 0.000150300 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.78D-05 DEPred=-4.48D-05 R= 3.98D-01 Trust test= 3.98D-01 RLast= 6.49D-02 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.01309 0.02854 0.03436 0.03459 0.03466 Eigenvalues --- 0.03536 0.04101 0.04806 0.04810 0.04827 Eigenvalues --- 0.05262 0.05457 0.05497 0.06002 0.06515 Eigenvalues --- 0.08315 0.08446 0.08459 0.08500 0.09167 Eigenvalues --- 0.12198 0.12284 0.12294 0.12325 0.15681 Eigenvalues --- 0.15995 0.16000 0.16053 0.16127 0.21690 Eigenvalues --- 0.21897 0.21900 0.22379 0.22921 0.29282 Eigenvalues --- 0.29414 0.29421 0.29430 0.31536 0.33807 Eigenvalues --- 0.34766 0.34807 0.34808 0.34808 0.34808 Eigenvalues --- 0.34809 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34817 0.34894 0.35562 0.39538 1.02840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.06473167D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62238 0.37762 Iteration 1 RMS(Cart)= 0.00574357 RMS(Int)= 0.00009494 Iteration 2 RMS(Cart)= 0.00012009 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76508 0.00021 0.00050 -0.00011 0.00039 2.76547 R2 2.91672 0.00003 0.00096 -0.00116 -0.00020 2.91652 R3 2.07750 0.00001 -0.00002 0.00001 0.00000 2.07750 R4 2.07741 0.00009 0.00003 0.00008 0.00011 2.07752 R5 2.28314 -0.00078 0.00179 -0.00326 -0.00147 2.28167 R6 2.01475 -0.00004 0.00091 -0.00150 -0.00059 2.01415 R7 2.89619 0.00019 0.00135 -0.00123 0.00012 2.89631 R8 2.07458 -0.00013 0.00004 -0.00046 -0.00042 2.07416 R9 2.07458 -0.00012 0.00004 -0.00046 -0.00041 2.07417 R10 2.89827 0.00015 0.00133 -0.00132 0.00001 2.89828 R11 2.07925 0.00000 0.00007 -0.00021 -0.00014 2.07911 R12 2.07926 -0.00001 0.00007 -0.00022 -0.00015 2.07911 R13 2.89871 0.00014 0.00106 -0.00095 0.00011 2.89882 R14 2.07916 -0.00006 0.00008 -0.00037 -0.00030 2.07886 R15 2.07916 -0.00006 0.00008 -0.00037 -0.00030 2.07886 R16 2.89446 0.00021 0.00144 -0.00135 0.00009 2.89455 R17 2.07769 -0.00006 0.00003 -0.00029 -0.00026 2.07743 R18 2.07769 -0.00006 0.00003 -0.00029 -0.00026 2.07743 R19 2.07115 -0.00001 0.00001 -0.00003 -0.00002 2.07112 R20 2.07303 0.00000 0.00021 -0.00035 -0.00015 2.07289 R21 2.07303 0.00000 0.00021 -0.00035 -0.00015 2.07289 A1 1.97682 -0.00012 -0.00047 0.00029 -0.00018 1.97663 A2 1.90936 -0.00007 -0.00058 -0.00015 -0.00073 1.90864 A3 1.90828 0.00019 0.00017 0.00062 0.00079 1.90907 A4 1.90845 0.00006 0.00035 -0.00061 -0.00026 1.90819 A5 1.90844 -0.00010 0.00034 -0.00065 -0.00030 1.90814 A6 1.84806 0.00006 0.00023 0.00052 0.00075 1.84880 A7 1.96401 0.00011 -0.00016 0.00077 0.00061 1.96462 A8 1.90099 -0.00002 -0.00018 0.00028 0.00009 1.90109 A9 1.90106 -0.00003 -0.00022 0.00022 0.00001 1.90106 A10 1.91926 -0.00005 -0.00008 -0.00027 -0.00035 1.91892 A11 1.91932 -0.00005 -0.00010 -0.00030 -0.00040 1.91892 A12 1.85590 0.00003 0.00079 -0.00078 0.00001 1.85592 A13 1.97665 0.00019 -0.00036 0.00125 0.00088 1.97753 A14 1.90866 -0.00006 -0.00011 -0.00012 -0.00023 1.90843 A15 1.90868 -0.00006 -0.00012 -0.00014 -0.00026 1.90842 A16 1.90793 -0.00008 -0.00010 -0.00032 -0.00042 1.90751 A17 1.90791 -0.00007 -0.00009 -0.00030 -0.00039 1.90752 A18 1.84970 0.00007 0.00087 -0.00049 0.00038 1.85008 A19 1.98099 0.00015 -0.00029 0.00101 0.00072 1.98170 A20 1.90792 -0.00005 -0.00013 -0.00014 -0.00027 1.90764 A21 1.90790 -0.00005 -0.00012 -0.00014 -0.00026 1.90764 A22 1.90674 -0.00006 -0.00013 -0.00014 -0.00027 1.90647 A23 1.90675 -0.00006 -0.00013 -0.00014 -0.00028 1.90647 A24 1.84889 0.00006 0.00089 -0.00055 0.00034 1.84923 A25 1.97515 0.00013 -0.00061 0.00139 0.00078 1.97594 A26 1.90654 -0.00007 -0.00001 -0.00042 -0.00043 1.90611 A27 1.90654 -0.00007 -0.00001 -0.00041 -0.00043 1.90611 A28 1.91083 -0.00003 -0.00005 -0.00005 -0.00010 1.91073 A29 1.91083 -0.00003 -0.00005 -0.00005 -0.00010 1.91073 A30 1.84973 0.00005 0.00082 -0.00060 0.00023 1.84996 A31 1.94469 0.00007 -0.00038 0.00111 0.00073 1.94542 A32 1.94069 -0.00004 0.00019 -0.00071 -0.00051 1.94018 A33 1.94069 -0.00004 0.00019 -0.00071 -0.00052 1.94017 A34 1.87937 -0.00001 -0.00004 0.00012 0.00008 1.87944 A35 1.87936 -0.00001 -0.00004 0.00012 0.00008 1.87944 A36 1.87594 0.00003 0.00008 0.00008 0.00016 1.87610 A37 3.12562 0.00005 0.00277 -0.00437 -0.00160 3.12403 A38 3.14680 -0.00001 -0.00150 0.00076 -0.00075 3.14605 A39 3.15675 -0.00089 -0.00434 -0.00353 -0.00787 3.14888 A40 3.17457 -0.00071 -0.02332 -0.01867 -0.04198 3.13258 D1 -3.14084 -0.00008 -0.00052 -0.00068 -0.00120 3.14114 D2 -1.00796 -0.00008 -0.00086 -0.00031 -0.00117 -1.00913 D3 1.00933 -0.00007 -0.00014 -0.00096 -0.00110 1.00823 D4 1.00810 0.00005 0.00028 -0.00023 0.00005 1.00815 D5 3.14098 0.00005 -0.00005 0.00013 0.00008 3.14107 D6 -1.12491 0.00007 0.00067 -0.00052 0.00015 -1.12476 D7 -1.00800 0.00001 -0.00038 -0.00015 -0.00053 -1.00853 D8 1.12488 0.00000 -0.00071 0.00021 -0.00050 1.12438 D9 -3.14101 0.00002 0.00001 -0.00044 -0.00043 -3.14144 D10 3.14146 0.00001 0.00007 0.00012 0.00019 -3.14154 D11 -1.00929 0.00000 -0.00039 0.00048 0.00009 -1.00920 D12 1.00903 0.00001 0.00052 -0.00025 0.00027 1.00930 D13 1.01893 -0.00001 0.00047 -0.00056 -0.00010 1.01883 D14 -3.13182 -0.00002 0.00001 -0.00020 -0.00020 -3.13202 D15 -1.11350 0.00000 0.00092 -0.00093 -0.00001 -1.11351 D16 -1.01907 0.00001 -0.00039 0.00072 0.00033 -1.01875 D17 1.11336 0.00000 -0.00085 0.00108 0.00023 1.11359 D18 3.13168 0.00002 0.00006 0.00035 0.00041 3.13210 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.00826 -0.00001 -0.00046 0.00041 -0.00005 -1.00831 D21 1.00825 0.00001 0.00047 -0.00041 0.00006 1.00831 D22 1.00874 0.00000 0.00047 -0.00047 -0.00001 1.00874 D23 -3.14110 -0.00001 0.00000 -0.00007 -0.00006 -3.14116 D24 -1.12459 0.00001 0.00093 -0.00088 0.00005 -1.12455 D25 -1.00874 0.00000 -0.00047 0.00046 -0.00001 -1.00875 D26 1.12461 -0.00001 -0.00093 0.00087 -0.00007 1.12454 D27 3.14111 0.00001 -0.00001 0.00005 0.00004 3.14115 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00799 0.00001 -0.00049 0.00058 0.00010 -1.00789 D30 1.00800 -0.00001 0.00048 -0.00059 -0.00011 1.00789 D31 1.00760 0.00001 0.00046 -0.00041 0.00006 1.00766 D32 3.14120 0.00001 -0.00002 0.00018 0.00015 3.14136 D33 -1.12600 0.00000 0.00095 -0.00099 -0.00005 -1.12604 D34 -1.00761 -0.00001 -0.00046 0.00041 -0.00005 -1.00766 D35 1.12599 0.00000 -0.00095 0.00099 0.00005 1.12604 D36 -3.14121 -0.00001 0.00002 -0.00018 -0.00015 -3.14136 D37 -3.14158 0.00000 -0.00001 -0.00002 -0.00004 3.14157 D38 -1.04484 0.00001 -0.00019 0.00040 0.00021 -1.04464 D39 1.04487 -0.00001 0.00016 -0.00044 -0.00028 1.04459 D40 1.01040 0.00001 0.00046 -0.00041 0.00005 1.01045 D41 3.10714 0.00002 0.00028 0.00001 0.00029 3.10743 D42 -1.08633 0.00001 0.00063 -0.00083 -0.00020 -1.08653 D43 -1.01038 -0.00001 -0.00048 0.00036 -0.00012 -1.01049 D44 1.08636 -0.00001 -0.00066 0.00078 0.00013 1.08649 D45 -3.10711 -0.00002 -0.00030 -0.00006 -0.00036 -3.10747 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.046681 0.001800 NO RMS Displacement 0.005749 0.001200 NO Predicted change in Energy=-1.977699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070167 0.026676 0.000704 2 6 0 -1.344114 0.746859 0.001746 3 6 0 -2.384089 1.360273 0.000332 4 1 0 -3.305508 1.895986 -0.004265 5 6 0 1.158066 0.961226 0.000622 6 6 0 2.483129 0.190995 0.000163 7 6 0 3.715572 1.103861 0.000149 8 6 0 5.044985 0.338498 -0.000303 9 6 0 6.270567 1.257270 -0.000311 10 1 0 7.203267 0.681712 -0.000614 11 1 0 6.279117 1.906097 -0.884728 12 1 0 6.279436 1.905684 0.884405 13 1 0 5.082263 -0.322310 0.877457 14 1 0 5.081923 -0.321871 -0.878407 15 1 0 3.678007 1.765432 -0.877974 16 1 0 3.678355 1.764989 0.878620 17 1 0 2.520597 -0.470289 0.878672 18 1 0 2.520236 -0.469843 -0.878696 19 1 0 1.106067 1.617350 -0.877741 20 1 0 1.106447 1.616973 0.879293 21 1 0 -0.024505 -0.634253 0.878023 22 1 0 -0.025055 -0.633608 -0.877147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463423 0.000000 3 C 2.670715 1.207405 0.000000 4 H 3.736547 2.273235 1.065844 0.000000 5 C 1.543354 2.511346 3.564562 4.560406 0.000000 6 C 2.558577 3.867399 5.005699 6.034512 1.532660 7 C 3.936006 5.072265 6.105048 7.065624 2.561480 8 C 5.124647 6.402136 7.499011 8.494500 3.936486 9 C 6.459045 7.631768 8.655269 9.597354 5.121065 10 H 7.302870 8.547629 9.611339 10.578697 6.051659 11 H 6.680540 7.761657 8.725388 9.624986 5.282214 12 H 6.680497 7.761473 8.725579 9.626057 5.282187 13 H 5.238131 6.573303 7.703691 8.720837 4.220856 14 H 5.238163 6.573493 7.703450 8.719635 4.220863 15 H 4.224234 5.199336 6.138777 7.039169 2.787252 16 H 4.224202 5.199105 6.139089 7.040668 2.787252 17 H 2.780262 4.145653 5.308332 6.349988 2.162568 18 H 2.780299 4.145931 5.307958 6.348313 2.162560 19 H 2.164587 2.744930 3.608087 4.505840 1.097599 20 H 2.164574 2.744528 3.608644 4.508201 1.097603 21 H 1.099363 2.101594 3.211871 4.236216 2.171143 22 H 1.099378 2.101918 3.211008 4.233455 2.171118 6 7 8 9 10 6 C 0.000000 7 C 1.533701 0.000000 8 C 2.566099 1.533988 0.000000 9 C 3.934670 2.559597 1.531728 0.000000 10 H 4.745578 3.513151 2.185401 1.095991 0.000000 11 H 4.258419 2.828137 2.182351 1.096925 1.770545 12 H 4.258402 2.828114 2.182349 1.096924 1.770545 13 H 2.790812 2.161361 1.099327 2.162780 2.505539 14 H 2.790815 2.161363 1.099327 2.162779 2.505553 15 H 2.162801 1.100085 2.162192 2.783863 3.790998 16 H 2.162802 1.100085 2.162189 2.783857 3.790982 17 H 1.100218 2.162803 2.792717 4.221297 4.901800 18 H 1.100216 2.162808 2.792731 4.221310 4.901824 19 H 2.168295 2.800692 4.233253 5.250866 6.230619 20 H 2.168303 2.800662 4.233234 5.250831 6.230583 21 H 2.782068 4.216619 5.236166 6.631535 7.398949 22 H 2.782199 4.216721 5.236330 6.631676 7.399123 11 12 13 14 15 11 H 0.000000 12 H 1.769133 0.000000 13 H 3.082784 2.529274 0.000000 14 H 2.529260 3.082782 1.755864 0.000000 15 H 2.604920 3.145328 3.067922 2.515515 0.000000 16 H 3.145357 2.604889 2.515508 3.067921 1.756595 17 H 4.783646 4.446813 2.565937 3.109622 3.069829 18 H 4.446832 4.783642 3.109634 2.565957 2.517317 19 H 5.181107 5.472845 4.759531 4.423574 2.576199 20 H 5.472831 5.181042 4.423567 4.759521 3.118164 21 H 7.021134 6.796396 5.116287 5.409089 4.748748 22 H 6.796525 7.021231 5.409274 5.116484 4.412263 16 17 18 19 20 16 H 0.000000 17 H 2.517315 0.000000 18 H 3.069833 1.757368 0.000000 19 H 3.118216 3.073129 2.521160 0.000000 20 H 2.576164 2.521207 3.073130 1.757034 0.000000 21 H 4.412204 2.550379 3.096579 3.070931 2.519340 22 H 4.748815 3.096760 2.550555 2.519177 3.070911 21 22 21 H 0.000000 22 H 1.755170 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.177385 -0.707762 0.000045 2 6 0 3.447681 0.018841 -0.001142 3 6 0 4.484547 0.637497 0.000143 4 1 0 5.403250 1.177856 0.004629 5 6 0 0.944451 0.220576 -0.000357 6 6 0 -0.376707 -0.556333 0.000261 7 6 0 -1.613742 0.350301 -0.000202 8 6 0 -2.939275 -0.421762 0.000407 9 6 0 -4.169479 0.490812 -0.000063 10 1 0 -5.099262 -0.089446 0.000364 11 1 0 -4.181397 1.139927 0.884103 12 1 0 -4.181528 1.138833 -0.885030 13 1 0 -2.973126 -1.083087 -0.877103 14 1 0 -2.972972 -1.081973 0.878761 15 1 0 -1.579609 1.012389 0.877671 16 1 0 -1.579771 1.011272 -0.878924 17 1 0 -0.410745 -1.218135 -0.877998 18 1 0 -0.410571 -1.217012 0.879370 19 1 0 0.993045 0.877291 0.877759 20 1 0 0.992852 0.876239 -0.879275 21 1 0 2.135152 -1.369250 -0.877023 22 1 0 2.135515 -1.367929 0.878146 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5745349 0.5433182 0.5268407 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.9256084451 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.17D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000831 -0.000010 -0.000003 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -313.222214517 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054268 -0.000197151 0.000140792 2 6 0.000714139 -0.000238622 -0.000178436 3 6 -0.000588646 0.000227276 -0.000073665 4 1 -0.000158964 0.000120430 0.000101689 5 6 -0.000077574 0.000201007 0.000011322 6 6 0.000035532 -0.000198835 0.000000699 7 6 0.000013370 0.000212248 -0.000001872 8 6 -0.000006738 -0.000266283 0.000000118 9 6 0.000068035 0.000096527 -0.000000206 10 1 -0.000035263 -0.000011737 -0.000000120 11 1 0.000022444 0.000041990 -0.000041128 12 1 0.000022924 0.000042251 0.000041456 13 1 -0.000011588 -0.000005417 0.000038114 14 1 -0.000011813 -0.000005959 -0.000038339 15 1 0.000002447 0.000006357 -0.000051475 16 1 0.000001435 0.000006336 0.000051433 17 1 0.000000316 -0.000009447 0.000054993 18 1 0.000002467 -0.000011943 -0.000056549 19 1 -0.000003666 0.000003839 -0.000033012 20 1 0.000002757 0.000002684 0.000031339 21 1 0.000014517 -0.000025225 0.000014121 22 1 -0.000060399 0.000009674 -0.000011273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714139 RMS 0.000143711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000820788 RMS 0.000095171 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.55D-05 DEPred=-1.98D-05 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 2.1213D-01 1.2882D-01 Trust test= 7.84D-01 RLast= 4.29D-02 DXMaxT set to 1.29D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.01428 0.02872 0.03433 0.03455 0.03463 Eigenvalues --- 0.03533 0.04223 0.04806 0.04810 0.04825 Eigenvalues --- 0.05264 0.05454 0.05513 0.06005 0.07000 Eigenvalues --- 0.08318 0.08444 0.08465 0.08506 0.09507 Eigenvalues --- 0.12202 0.12289 0.12300 0.12329 0.15676 Eigenvalues --- 0.16000 0.16017 0.16111 0.16172 0.21812 Eigenvalues --- 0.21893 0.21904 0.22349 0.23447 0.29248 Eigenvalues --- 0.29419 0.29424 0.29431 0.30991 0.34096 Eigenvalues --- 0.34736 0.34795 0.34808 0.34808 0.34808 Eigenvalues --- 0.34810 0.34811 0.34814 0.34815 0.34817 Eigenvalues --- 0.34821 0.34918 0.35585 0.40041 1.10137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.38996436D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69109 0.19376 0.11515 Iteration 1 RMS(Cart)= 0.00116194 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76547 0.00008 0.00003 0.00024 0.00027 2.76574 R2 2.91652 0.00008 0.00036 -0.00001 0.00035 2.91686 R3 2.07750 0.00003 0.00000 0.00004 0.00004 2.07753 R4 2.07752 0.00000 -0.00003 0.00003 0.00000 2.07752 R5 2.28167 0.00082 0.00100 -0.00028 0.00072 2.28239 R6 2.01415 0.00020 0.00046 0.00001 0.00047 2.01462 R7 2.89631 0.00014 0.00037 0.00021 0.00058 2.89689 R8 2.07416 0.00003 0.00014 -0.00011 0.00003 2.07419 R9 2.07417 0.00003 0.00014 -0.00011 0.00003 2.07420 R10 2.89828 0.00012 0.00040 0.00012 0.00052 2.89880 R11 2.07911 0.00005 0.00007 0.00003 0.00009 2.07920 R12 2.07911 0.00005 0.00007 0.00003 0.00010 2.07920 R13 2.89882 0.00010 0.00029 0.00013 0.00042 2.89924 R14 2.07886 0.00004 0.00012 -0.00004 0.00007 2.07893 R15 2.07886 0.00004 0.00011 -0.00004 0.00008 2.07893 R16 2.89455 0.00016 0.00041 0.00024 0.00065 2.89520 R17 2.07743 0.00003 0.00009 -0.00004 0.00004 2.07747 R18 2.07743 0.00003 0.00009 -0.00004 0.00005 2.07747 R19 2.07112 -0.00002 0.00001 -0.00007 -0.00006 2.07107 R20 2.07289 0.00006 0.00011 0.00003 0.00014 2.07303 R21 2.07289 0.00006 0.00011 0.00003 0.00014 2.07303 A1 1.97663 -0.00008 -0.00009 -0.00032 -0.00040 1.97623 A2 1.90864 0.00005 0.00005 0.00008 0.00013 1.90877 A3 1.90907 -0.00003 -0.00019 -0.00016 -0.00035 1.90871 A4 1.90819 0.00001 0.00019 0.00002 0.00020 1.90839 A5 1.90814 0.00007 0.00020 0.00006 0.00026 1.90840 A6 1.84880 -0.00001 -0.00016 0.00036 0.00020 1.84901 A7 1.96462 -0.00003 -0.00024 0.00003 -0.00020 1.96442 A8 1.90109 0.00000 -0.00008 0.00003 -0.00005 1.90103 A9 1.90106 0.00001 -0.00007 0.00006 0.00000 1.90106 A10 1.91892 0.00001 0.00008 -0.00011 -0.00003 1.91889 A11 1.91892 0.00001 0.00009 -0.00012 -0.00003 1.91889 A12 1.85592 0.00000 0.00024 0.00011 0.00035 1.85626 A13 1.97753 -0.00003 -0.00038 0.00011 -0.00027 1.97726 A14 1.90843 0.00001 0.00004 -0.00007 -0.00003 1.90840 A15 1.90842 0.00001 0.00004 -0.00007 -0.00002 1.90840 A16 1.90751 0.00001 0.00010 -0.00013 -0.00003 1.90748 A17 1.90752 0.00001 0.00009 -0.00013 -0.00004 1.90748 A18 1.85008 0.00001 0.00015 0.00030 0.00045 1.85053 A19 1.98170 -0.00006 -0.00031 -0.00005 -0.00036 1.98134 A20 1.90764 0.00002 0.00004 -0.00005 0.00000 1.90764 A21 1.90764 0.00002 0.00004 -0.00005 -0.00001 1.90764 A22 1.90647 0.00001 0.00004 -0.00007 -0.00003 1.90645 A23 1.90647 0.00001 0.00005 -0.00007 -0.00002 1.90645 A24 1.84923 0.00000 0.00017 0.00031 0.00047 1.84971 A25 1.97594 -0.00008 -0.00043 -0.00005 -0.00048 1.97546 A26 1.90611 0.00002 0.00013 -0.00015 -0.00003 1.90608 A27 1.90611 0.00002 0.00013 -0.00016 -0.00003 1.90608 A28 1.91073 0.00003 0.00002 0.00007 0.00009 1.91082 A29 1.91073 0.00003 0.00002 0.00007 0.00009 1.91082 A30 1.84996 0.00000 0.00018 0.00024 0.00042 1.85038 A31 1.94542 -0.00006 -0.00034 -0.00004 -0.00038 1.94504 A32 1.94018 0.00004 0.00022 -0.00004 0.00018 1.94036 A33 1.94017 0.00004 0.00022 -0.00003 0.00018 1.94036 A34 1.87944 0.00000 -0.00004 0.00003 -0.00001 1.87943 A35 1.87944 0.00000 -0.00004 0.00003 -0.00001 1.87943 A36 1.87610 -0.00002 -0.00003 0.00007 0.00004 1.87614 A37 3.12403 0.00023 0.00134 0.00182 0.00316 3.12719 A38 3.14605 0.00004 -0.00023 -0.00083 -0.00106 3.14499 A39 3.14888 0.00015 0.00111 0.00004 0.00115 3.15003 A40 3.13258 0.00013 0.00586 0.00035 0.00621 3.13879 D1 3.14114 0.00002 0.00021 0.00019 0.00040 3.14155 D2 -1.00913 0.00002 0.00010 0.00010 0.00020 -1.00893 D3 1.00823 0.00003 0.00030 0.00028 0.00058 1.00881 D4 1.00815 0.00001 0.00007 0.00029 0.00036 1.00852 D5 3.14107 0.00000 -0.00004 0.00020 0.00016 3.14122 D6 -1.12476 0.00001 0.00016 0.00038 0.00054 -1.12422 D7 -1.00853 -0.00002 0.00005 -0.00019 -0.00014 -1.00867 D8 1.12438 -0.00003 -0.00006 -0.00028 -0.00035 1.12404 D9 -3.14144 -0.00002 0.00014 -0.00010 0.00004 -3.14141 D10 -3.14154 0.00000 -0.00004 -0.00005 -0.00009 3.14156 D11 -1.00920 -0.00001 -0.00015 -0.00019 -0.00034 -1.00954 D12 1.00930 0.00001 0.00007 0.00010 0.00017 1.00947 D13 1.01883 0.00001 0.00017 -0.00004 0.00014 1.01897 D14 -3.13202 0.00000 0.00006 -0.00018 -0.00011 -3.13213 D15 -1.11351 0.00002 0.00028 0.00011 0.00039 -1.11312 D16 -1.01875 -0.00001 -0.00022 -0.00003 -0.00025 -1.01900 D17 1.11359 -0.00002 -0.00033 -0.00017 -0.00050 1.11309 D18 3.13210 0.00000 -0.00011 0.00012 0.00001 3.13211 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -1.00831 -0.00001 -0.00012 -0.00015 -0.00027 -1.00858 D21 1.00831 0.00001 0.00012 0.00016 0.00029 1.00859 D22 1.00874 0.00001 0.00014 0.00011 0.00026 1.00899 D23 -3.14116 0.00000 0.00002 -0.00005 -0.00003 -3.14119 D24 -1.12455 0.00002 0.00027 0.00027 0.00054 -1.12401 D25 -1.00875 -0.00001 -0.00014 -0.00010 -0.00024 -1.00899 D26 1.12454 -0.00002 -0.00026 -0.00026 -0.00052 1.12401 D27 3.14115 0.00000 -0.00002 0.00006 0.00004 3.14119 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00789 -0.00001 -0.00018 -0.00006 -0.00024 -1.00813 D30 1.00789 0.00001 0.00018 0.00005 0.00023 1.00813 D31 1.00766 0.00001 0.00012 0.00014 0.00027 1.00793 D32 3.14136 0.00000 -0.00005 0.00009 0.00003 3.14139 D33 -1.12604 0.00002 0.00030 0.00020 0.00050 -1.12554 D34 -1.00766 -0.00001 -0.00012 -0.00015 -0.00027 -1.00793 D35 1.12604 -0.00002 -0.00030 -0.00020 -0.00051 1.12554 D36 -3.14136 0.00000 0.00005 -0.00009 -0.00004 -3.14140 D37 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D38 -1.04464 -0.00001 -0.00012 -0.00001 -0.00013 -1.04477 D39 1.04459 0.00001 0.00014 0.00003 0.00016 1.04476 D40 1.01045 0.00002 0.00012 0.00019 0.00032 1.01077 D41 3.10743 0.00001 0.00000 0.00017 0.00017 3.10760 D42 -1.08653 0.00002 0.00025 0.00021 0.00046 -1.08607 D43 -1.01049 -0.00002 -0.00011 -0.00017 -0.00028 -1.01078 D44 1.08649 -0.00002 -0.00024 -0.00019 -0.00043 1.08605 D45 -3.10747 -0.00001 0.00002 -0.00016 -0.00014 -3.10761 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.008441 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-1.545669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070280 0.026929 -0.000060 2 6 0 -1.344051 0.747720 -0.000089 3 6 0 -2.385642 1.359141 0.000158 4 1 0 -3.307075 1.895344 0.000202 5 6 0 1.158115 0.961571 -0.000071 6 6 0 2.483277 0.190897 0.000025 7 6 0 3.715891 1.103997 -0.000033 8 6 0 5.045264 0.338118 0.000058 9 6 0 6.270964 1.257304 0.000000 10 1 0 7.203518 0.681565 0.000073 11 1 0 6.279831 1.905868 -0.884699 12 1 0 6.279793 1.906031 0.884580 13 1 0 5.082231 -0.322232 0.878206 14 1 0 5.082263 -0.322385 -0.877973 15 1 0 3.678621 1.765092 -0.878576 16 1 0 3.678589 1.765243 0.878396 17 1 0 2.520490 -0.469923 0.878956 18 1 0 2.520525 -0.470077 -0.878789 19 1 0 1.106420 1.617301 -0.878768 20 1 0 1.106363 1.617442 0.878519 21 1 0 -0.025244 -0.633619 0.877603 22 1 0 -0.025268 -0.633620 -0.877718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463568 0.000000 3 C 2.671271 1.207787 0.000000 4 H 3.737354 2.273874 1.066092 0.000000 5 C 1.543538 2.511288 3.565989 4.561782 0.000000 6 C 2.558815 3.867620 5.007111 6.036001 1.532968 7 C 3.936390 5.072469 6.106865 7.067410 2.561738 8 C 5.125000 6.402430 7.500723 8.496265 3.936828 9 C 6.459504 7.632046 8.657205 9.599267 5.121395 10 H 7.303196 8.547824 9.613069 10.580445 6.051884 11 H 6.681086 7.761921 8.727675 9.627665 5.282636 12 H 6.681096 7.761915 8.727603 9.627579 5.282632 13 H 5.238476 6.573682 7.705005 8.721753 4.221162 14 H 5.238458 6.573683 7.705079 8.721840 4.221160 15 H 4.224602 5.199425 6.141031 7.041958 2.787538 16 H 4.224623 5.199423 6.140938 7.041850 2.787541 17 H 2.780579 4.146088 5.309227 6.350370 2.162852 18 H 2.780548 4.146093 5.309337 6.350493 2.162850 19 H 2.164724 2.744641 3.610215 4.508750 1.097616 20 H 2.164745 2.744612 3.610033 4.508559 1.097618 21 H 1.099384 2.101831 3.211305 4.235080 2.171470 22 H 1.099379 2.101790 3.211406 4.235169 2.171473 6 7 8 9 10 6 C 0.000000 7 C 1.533978 0.000000 8 C 2.566213 1.534211 0.000000 9 C 3.934946 2.559668 1.532072 0.000000 10 H 4.745675 3.513117 2.185410 1.095962 0.000000 11 H 4.258837 2.828325 2.182841 1.096999 1.770575 12 H 4.258833 2.828320 2.182841 1.096999 1.770575 13 H 2.790889 2.161554 1.099351 2.163162 2.505711 14 H 2.790890 2.161555 1.099351 2.163161 2.505714 15 H 2.163072 1.100125 2.162398 2.783879 3.790903 16 H 2.163070 1.100125 2.162398 2.783880 3.790901 17 H 1.100267 2.163060 2.792825 4.221603 4.901949 18 H 1.100267 2.163058 2.792822 4.221600 4.901948 19 H 2.168557 2.800892 4.233573 5.251128 6.230776 20 H 2.168565 2.800913 4.233592 5.251152 6.230797 21 H 2.782561 4.217303 5.236831 6.632346 7.399646 22 H 2.782635 4.217335 5.236894 6.632384 7.399701 11 12 13 14 15 11 H 0.000000 12 H 1.769280 0.000000 13 H 3.083263 2.529694 0.000000 14 H 2.529689 3.083263 1.756179 0.000000 15 H 2.605024 3.145581 3.068114 2.515506 0.000000 16 H 3.145591 2.605019 2.515504 3.068114 1.756973 17 H 4.784089 4.447195 2.565995 3.109863 3.070094 18 H 4.447193 4.784083 3.109859 2.565991 2.517373 19 H 5.181457 5.473258 4.759813 4.423767 2.576444 20 H 5.473290 5.181477 4.423783 4.759829 3.118605 21 H 7.022014 6.797306 5.116958 5.409763 4.749379 22 H 6.797303 7.022059 5.409877 5.117005 4.412779 16 17 18 19 20 16 H 0.000000 17 H 2.517372 0.000000 18 H 3.070092 1.757745 0.000000 19 H 3.118584 3.073384 2.521278 0.000000 20 H 2.576469 2.521279 3.073389 1.757287 0.000000 21 H 4.412813 2.550992 3.097192 3.071179 2.519486 22 H 4.749425 3.097351 2.551041 2.519397 3.071195 21 22 21 H 0.000000 22 H 1.755321 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.177462 -0.707516 0.000059 2 6 0 3.447581 0.019692 0.000088 3 6 0 4.486074 0.636360 -0.000159 4 1 0 5.404790 1.177205 -0.000203 5 6 0 0.944368 0.220918 0.000070 6 6 0 -0.376889 -0.556432 -0.000026 7 6 0 -1.614094 0.350438 0.000032 8 6 0 -2.939586 -0.422138 -0.000059 9 6 0 -4.169908 0.490853 -0.000001 10 1 0 -5.099545 -0.089584 -0.000074 11 1 0 -4.182047 1.139363 0.884699 12 1 0 -4.182010 1.139526 -0.884581 13 1 0 -2.973221 -1.082666 -0.878207 14 1 0 -2.973252 -1.082820 0.877972 15 1 0 -1.580160 1.011712 0.878576 16 1 0 -1.580129 1.011864 -0.878397 17 1 0 -0.410768 -1.217431 -0.878957 18 1 0 -0.410803 -1.217585 0.878788 19 1 0 0.992754 0.876900 0.878767 20 1 0 0.992810 0.877041 -0.878520 21 1 0 2.135759 -1.368283 -0.877604 22 1 0 2.135783 -1.368283 0.877717 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5770858 0.5431554 0.5266971 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.8843891223 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000001 0.000007 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -313.222216003 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028002 0.000000626 -0.000006023 2 6 -0.000009314 -0.000030751 0.000017810 3 6 0.000001925 0.000017265 -0.000008247 4 1 -0.000004506 0.000001284 0.000000497 5 6 -0.000004020 -0.000007242 -0.000002003 6 6 0.000007346 0.000003375 -0.000000601 7 6 -0.000007864 0.000009090 0.000000314 8 6 0.000008327 -0.000005971 0.000000061 9 6 -0.000010051 -0.000005781 0.000000058 10 1 -0.000000706 -0.000002050 -0.000000013 11 1 -0.000000447 0.000001833 -0.000001391 12 1 -0.000000446 0.000001771 0.000001377 13 1 0.000001807 -0.000000182 0.000002016 14 1 0.000001772 -0.000000174 -0.000002028 15 1 0.000000012 0.000002792 -0.000002527 16 1 0.000000198 0.000002937 0.000002546 17 1 -0.000000907 -0.000003002 0.000003454 18 1 -0.000001006 -0.000002949 -0.000003241 19 1 0.000002092 0.000004875 -0.000004143 20 1 0.000000840 0.000002058 0.000003766 21 1 -0.000010295 0.000007319 -0.000001191 22 1 -0.000002758 0.000002877 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030751 RMS 0.000007206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036069 RMS 0.000004774 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.49D-06 DEPred=-1.55D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 2.1666D-01 2.3068D-02 Trust test= 9.61D-01 RLast= 7.69D-03 DXMaxT set to 1.29D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00368 0.00368 0.00369 0.00370 0.00370 Eigenvalues --- 0.01422 0.03057 0.03436 0.03458 0.03466 Eigenvalues --- 0.03535 0.04204 0.04807 0.04811 0.04824 Eigenvalues --- 0.05267 0.05456 0.05513 0.05986 0.07016 Eigenvalues --- 0.08313 0.08438 0.08462 0.08502 0.09890 Eigenvalues --- 0.12201 0.12285 0.12297 0.12326 0.15668 Eigenvalues --- 0.16000 0.16005 0.16116 0.16197 0.21800 Eigenvalues --- 0.21870 0.21909 0.22385 0.23445 0.29254 Eigenvalues --- 0.29420 0.29425 0.29466 0.31473 0.34053 Eigenvalues --- 0.34724 0.34795 0.34806 0.34808 0.34808 Eigenvalues --- 0.34808 0.34810 0.34814 0.34815 0.34817 Eigenvalues --- 0.34823 0.34913 0.35481 0.39931 1.09264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.83845 0.11328 0.03127 0.01700 Iteration 1 RMS(Cart)= 0.00014060 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76574 0.00000 -0.00004 0.00005 0.00001 2.76576 R2 2.91686 0.00000 0.00000 0.00000 0.00000 2.91686 R3 2.07753 -0.00001 -0.00001 -0.00001 -0.00001 2.07752 R4 2.07752 0.00000 0.00000 0.00000 0.00000 2.07752 R5 2.28239 0.00001 0.00004 -0.00002 0.00002 2.28241 R6 2.01462 0.00000 -0.00001 0.00002 0.00002 2.01464 R7 2.89689 0.00000 -0.00004 0.00004 0.00000 2.89689 R8 2.07419 0.00001 0.00002 0.00000 0.00002 2.07421 R9 2.07420 0.00000 0.00002 -0.00001 0.00001 2.07421 R10 2.89880 0.00000 -0.00003 0.00002 0.00000 2.89879 R11 2.07920 0.00000 0.00000 0.00002 0.00001 2.07921 R12 2.07920 0.00000 -0.00001 0.00002 0.00001 2.07921 R13 2.89924 0.00001 -0.00003 0.00005 0.00002 2.89926 R14 2.07893 0.00000 0.00001 0.00000 0.00001 2.07894 R15 2.07893 0.00000 0.00001 0.00000 0.00001 2.07894 R16 2.89520 -0.00001 -0.00004 0.00002 -0.00003 2.89517 R17 2.07747 0.00000 0.00001 0.00000 0.00001 2.07748 R18 2.07747 0.00000 0.00001 0.00000 0.00001 2.07748 R19 2.07107 0.00000 0.00001 -0.00001 0.00000 2.07107 R20 2.07303 0.00000 -0.00001 0.00001 0.00001 2.07303 R21 2.07303 0.00000 -0.00001 0.00001 0.00001 2.07303 A1 1.97623 0.00001 0.00005 -0.00005 0.00000 1.97623 A2 1.90877 -0.00001 -0.00001 -0.00007 -0.00008 1.90869 A3 1.90871 0.00000 0.00003 -0.00004 -0.00002 1.90870 A4 1.90839 0.00001 0.00000 0.00004 0.00004 1.90843 A5 1.90840 0.00000 -0.00001 0.00004 0.00002 1.90843 A6 1.84901 0.00000 -0.00006 0.00009 0.00004 1.84904 A7 1.96442 0.00000 0.00000 -0.00001 -0.00001 1.96441 A8 1.90103 0.00000 0.00000 0.00003 0.00003 1.90106 A9 1.90106 0.00000 -0.00001 0.00001 0.00000 1.90106 A10 1.91889 0.00000 0.00002 -0.00002 -0.00001 1.91888 A11 1.91889 0.00000 0.00002 -0.00003 -0.00001 1.91888 A12 1.85626 0.00000 -0.00002 0.00002 0.00000 1.85626 A13 1.97726 0.00000 -0.00001 0.00000 -0.00001 1.97725 A14 1.90840 0.00000 0.00001 -0.00002 -0.00001 1.90840 A15 1.90840 0.00000 0.00001 -0.00001 0.00000 1.90840 A16 1.90748 0.00000 0.00002 -0.00001 0.00001 1.90749 A17 1.90748 0.00000 0.00002 -0.00001 0.00001 1.90749 A18 1.85053 0.00000 -0.00005 0.00005 0.00000 1.85054 A19 1.98134 -0.00001 0.00001 -0.00007 -0.00006 1.98128 A20 1.90764 0.00000 0.00001 0.00001 0.00001 1.90765 A21 1.90764 0.00000 0.00001 0.00001 0.00002 1.90765 A22 1.90645 0.00000 0.00001 0.00000 0.00001 1.90646 A23 1.90645 0.00000 0.00001 0.00000 0.00001 1.90646 A24 1.84971 0.00000 -0.00005 0.00006 0.00001 1.84972 A25 1.97546 -0.00001 0.00001 -0.00004 -0.00003 1.97543 A26 1.90608 0.00000 0.00002 -0.00001 0.00002 1.90610 A27 1.90608 0.00000 0.00002 -0.00001 0.00001 1.90610 A28 1.91082 0.00000 -0.00001 0.00001 -0.00001 1.91081 A29 1.91082 0.00000 -0.00001 0.00001 -0.00001 1.91081 A30 1.85038 0.00000 -0.00004 0.00006 0.00002 1.85040 A31 1.94504 0.00000 0.00001 -0.00003 -0.00002 1.94501 A32 1.94036 0.00000 0.00000 0.00000 0.00001 1.94036 A33 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A34 1.87943 0.00000 0.00000 0.00001 0.00001 1.87944 A35 1.87943 0.00000 0.00000 0.00001 0.00001 1.87944 A36 1.87614 0.00000 -0.00001 0.00001 0.00000 1.87614 A37 3.12719 -0.00004 -0.00031 -0.00023 -0.00054 3.12665 A38 3.14499 0.00000 0.00014 0.00025 0.00039 3.14539 A39 3.15003 0.00000 0.00000 -0.00002 -0.00002 3.15000 A40 3.13879 0.00000 -0.00003 0.00009 0.00006 3.13885 D1 3.14155 0.00000 -0.00003 0.00004 0.00001 3.14156 D2 -1.00893 0.00000 -0.00001 0.00003 0.00001 -1.00892 D3 1.00881 0.00000 -0.00005 0.00008 0.00003 1.00884 D4 1.00852 0.00000 -0.00005 0.00013 0.00008 1.00860 D5 3.14122 0.00000 -0.00003 0.00012 0.00009 3.14131 D6 -1.12422 0.00000 -0.00006 0.00017 0.00011 -1.12412 D7 -1.00867 0.00000 0.00003 -0.00002 0.00001 -1.00866 D8 1.12404 0.00000 0.00005 -0.00004 0.00001 1.12405 D9 -3.14141 0.00000 0.00002 0.00001 0.00003 -3.14138 D10 3.14156 0.00000 0.00001 0.00002 0.00003 3.14158 D11 -1.00954 0.00000 0.00003 -0.00001 0.00002 -1.00951 D12 1.00947 0.00000 -0.00002 0.00004 0.00002 1.00950 D13 1.01897 0.00000 0.00000 0.00000 0.00000 1.01897 D14 -3.13213 0.00000 0.00003 -0.00003 0.00000 -3.13213 D15 -1.11312 0.00000 -0.00002 0.00002 0.00000 -1.11312 D16 -1.01900 0.00000 0.00001 0.00000 0.00001 -1.01899 D17 1.11309 0.00000 0.00003 -0.00002 0.00001 1.11310 D18 3.13211 0.00000 -0.00002 0.00002 0.00001 3.13211 D19 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D20 -1.00858 0.00000 0.00003 -0.00005 -0.00002 -1.00860 D21 1.00859 0.00000 -0.00003 0.00004 0.00001 1.00860 D22 1.00899 0.00000 -0.00002 0.00002 0.00000 1.00900 D23 -3.14119 0.00000 0.00001 -0.00002 -0.00001 -3.14120 D24 -1.12401 0.00000 -0.00005 0.00006 0.00002 -1.12399 D25 -1.00899 0.00000 0.00002 -0.00003 -0.00001 -1.00900 D26 1.12401 0.00000 0.00005 -0.00007 -0.00002 1.12399 D27 3.14119 0.00000 -0.00001 0.00001 0.00000 3.14119 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00813 0.00000 0.00001 -0.00003 -0.00002 -1.00815 D30 1.00813 0.00000 -0.00001 0.00003 0.00002 1.00815 D31 1.00793 0.00000 -0.00003 0.00004 0.00001 1.00794 D32 3.14139 0.00000 -0.00001 0.00001 -0.00001 3.14139 D33 -1.12554 0.00000 -0.00004 0.00007 0.00003 -1.12551 D34 -1.00793 0.00000 0.00003 -0.00004 -0.00001 -1.00794 D35 1.12554 0.00000 0.00004 -0.00007 -0.00003 1.12551 D36 -3.14140 0.00000 0.00001 -0.00001 0.00001 -3.14139 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04477 0.00000 0.00000 0.00000 0.00000 -1.04477 D39 1.04476 0.00000 -0.00001 0.00001 0.00000 1.04476 D40 1.01077 0.00000 -0.00003 0.00004 0.00001 1.01078 D41 3.10760 0.00000 -0.00003 0.00004 0.00001 3.10760 D42 -1.08607 0.00000 -0.00004 0.00005 0.00001 -1.08605 D43 -1.01078 0.00000 0.00003 -0.00004 -0.00001 -1.01078 D44 1.08605 0.00000 0.00003 -0.00004 -0.00001 1.08605 D45 -3.10761 0.00000 0.00003 -0.00003 0.00000 -3.10761 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.407087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4636 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2078 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0661 -DE/DX = 0.0 ! ! R7 R(5,6) 1.533 -DE/DX = 0.0 ! ! R8 R(5,19) 1.0976 -DE/DX = 0.0 ! ! R9 R(5,20) 1.0976 -DE/DX = 0.0 ! ! R10 R(6,7) 1.534 -DE/DX = 0.0 ! ! R11 R(6,17) 1.1003 -DE/DX = 0.0 ! ! R12 R(6,18) 1.1003 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5342 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1001 -DE/DX = 0.0 ! ! R15 R(7,16) 1.1001 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5321 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0994 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0994 -DE/DX = 0.0 ! ! R19 R(9,10) 1.096 -DE/DX = 0.0 ! ! R20 R(9,11) 1.097 -DE/DX = 0.0 ! ! R21 R(9,12) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.2295 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3642 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.3613 -DE/DX = 0.0 ! ! A4 A(5,1,21) 109.343 -DE/DX = 0.0 ! ! A5 A(5,1,22) 109.3435 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.9403 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5528 -DE/DX = 0.0 ! ! A8 A(1,5,19) 108.9213 -DE/DX = 0.0 ! ! A9 A(1,5,20) 108.9228 -DE/DX = 0.0 ! ! A10 A(6,5,19) 109.9441 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.9446 -DE/DX = 0.0 ! ! A12 A(19,5,20) 106.3559 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.2886 -DE/DX = 0.0 ! ! A14 A(5,6,17) 109.3434 -DE/DX = 0.0 ! ! A15 A(5,6,18) 109.3432 -DE/DX = 0.0 ! ! A16 A(7,6,17) 109.2906 -DE/DX = 0.0 ! ! A17 A(7,6,18) 109.2904 -DE/DX = 0.0 ! ! A18 A(17,6,18) 106.0277 -DE/DX = 0.0 ! ! A19 A(6,7,8) 113.5224 -DE/DX = 0.0 ! ! A20 A(6,7,15) 109.2997 -DE/DX = 0.0 ! ! A21 A(6,7,16) 109.2996 -DE/DX = 0.0 ! ! A22 A(8,7,15) 109.2314 -DE/DX = 0.0 ! ! A23 A(8,7,16) 109.2314 -DE/DX = 0.0 ! ! A24 A(15,7,16) 105.9805 -DE/DX = 0.0 ! ! A25 A(7,8,9) 113.1856 -DE/DX = 0.0 ! ! A26 A(7,8,13) 109.2105 -DE/DX = 0.0 ! ! A27 A(7,8,14) 109.2105 -DE/DX = 0.0 ! ! A28 A(9,8,13) 109.4819 -DE/DX = 0.0 ! ! A29 A(9,8,14) 109.4819 -DE/DX = 0.0 ! ! A30 A(13,8,14) 106.0189 -DE/DX = 0.0 ! ! A31 A(8,9,10) 111.4424 -DE/DX = 0.0 ! ! A32 A(8,9,11) 111.1742 -DE/DX = 0.0 ! ! A33 A(8,9,12) 111.1742 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.6835 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.6835 -DE/DX = 0.0 ! ! A36 A(11,9,12) 107.4949 -DE/DX = 0.0 ! ! A37 L(1,2,3,19,-1) 179.1746 -DE/DX = 0.0 ! ! A38 L(2,3,4,19,-1) 180.1948 -DE/DX = 0.0 ! ! A39 L(1,2,3,19,-2) 180.4832 -DE/DX = 0.0 ! ! A40 L(2,3,4,19,-2) 179.8395 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.9973 -DE/DX = 0.0 ! ! D2 D(2,1,5,19) -57.8075 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 57.8005 -DE/DX = 0.0 ! ! D4 D(21,1,5,6) 57.7837 -DE/DX = 0.0 ! ! D5 D(21,1,5,19) 179.9788 -DE/DX = 0.0 ! ! D6 D(21,1,5,20) -64.4131 -DE/DX = 0.0 ! ! D7 D(22,1,5,6) -57.7925 -DE/DX = 0.0 ! ! D8 D(22,1,5,19) 64.4027 -DE/DX = 0.0 ! ! D9 D(22,1,5,20) -179.9893 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 179.998 -DE/DX = 0.0 ! ! D11 D(1,5,6,17) -57.8422 -DE/DX = 0.0 ! ! D12 D(1,5,6,18) 57.8386 -DE/DX = 0.0 ! ! D13 D(19,5,6,7) 58.3825 -DE/DX = 0.0 ! ! D14 D(19,5,6,17) -179.4578 -DE/DX = 0.0 ! ! D15 D(19,5,6,18) -63.7769 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -58.3842 -DE/DX = 0.0 ! ! D17 D(20,5,6,17) 63.7756 -DE/DX = 0.0 ! ! D18 D(20,5,6,18) 179.4564 -DE/DX = 0.0 ! ! D19 D(5,6,7,8) 180.0002 -DE/DX = 0.0 ! ! D20 D(5,6,7,15) -57.7876 -DE/DX = 0.0 ! ! D21 D(5,6,7,16) 57.7882 -DE/DX = 0.0 ! ! D22 D(17,6,7,8) 57.8111 -DE/DX = 0.0 ! ! D23 D(17,6,7,15) -179.9767 -DE/DX = 0.0 ! ! D24 D(17,6,7,16) -64.401 -DE/DX = 0.0 ! ! D25 D(18,6,7,8) -57.811 -DE/DX = 0.0 ! ! D26 D(18,6,7,15) 64.4012 -DE/DX = 0.0 ! ! D27 D(18,6,7,16) 179.977 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,13) -57.7614 -DE/DX = 0.0 ! ! D30 D(6,7,8,14) 57.7614 -DE/DX = 0.0 ! ! D31 D(15,7,8,9) 57.75 -DE/DX = 0.0 ! ! D32 D(15,7,8,13) 179.9886 -DE/DX = 0.0 ! ! D33 D(15,7,8,14) -64.4886 -DE/DX = 0.0 ! ! D34 D(16,7,8,9) -57.7501 -DE/DX = 0.0 ! ! D35 D(16,7,8,13) 64.4885 -DE/DX = 0.0 ! ! D36 D(16,7,8,14) -179.9887 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 179.9997 -DE/DX = 0.0 ! ! D38 D(7,8,9,11) -59.8607 -DE/DX = 0.0 ! ! D39 D(7,8,9,12) 59.8601 -DE/DX = 0.0 ! ! D40 D(13,8,9,10) 57.9126 -DE/DX = 0.0 ! ! D41 D(13,8,9,11) 178.0522 -DE/DX = 0.0 ! ! D42 D(13,8,9,12) -62.227 -DE/DX = 0.0 ! ! D43 D(14,8,9,10) -57.9133 -DE/DX = 0.0 ! ! D44 D(14,8,9,11) 62.2263 -DE/DX = 0.0 ! ! D45 D(14,8,9,12) -178.0529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070280 0.026929 -0.000060 2 6 0 -1.344051 0.747720 -0.000089 3 6 0 -2.385642 1.359141 0.000158 4 1 0 -3.307075 1.895344 0.000202 5 6 0 1.158115 0.961571 -0.000071 6 6 0 2.483277 0.190897 0.000025 7 6 0 3.715891 1.103997 -0.000033 8 6 0 5.045264 0.338118 0.000058 9 6 0 6.270964 1.257304 0.000000 10 1 0 7.203518 0.681565 0.000073 11 1 0 6.279831 1.905868 -0.884699 12 1 0 6.279793 1.906031 0.884580 13 1 0 5.082231 -0.322232 0.878206 14 1 0 5.082263 -0.322385 -0.877973 15 1 0 3.678621 1.765092 -0.878576 16 1 0 3.678589 1.765243 0.878396 17 1 0 2.520490 -0.469923 0.878956 18 1 0 2.520525 -0.470077 -0.878789 19 1 0 1.106420 1.617301 -0.878768 20 1 0 1.106363 1.617442 0.878519 21 1 0 -0.025244 -0.633619 0.877603 22 1 0 -0.025268 -0.633620 -0.877718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463568 0.000000 3 C 2.671271 1.207787 0.000000 4 H 3.737354 2.273874 1.066092 0.000000 5 C 1.543538 2.511288 3.565989 4.561782 0.000000 6 C 2.558815 3.867620 5.007111 6.036001 1.532968 7 C 3.936390 5.072469 6.106865 7.067410 2.561738 8 C 5.125000 6.402430 7.500723 8.496265 3.936828 9 C 6.459504 7.632046 8.657205 9.599267 5.121395 10 H 7.303196 8.547824 9.613069 10.580445 6.051884 11 H 6.681086 7.761921 8.727675 9.627665 5.282636 12 H 6.681096 7.761915 8.727603 9.627579 5.282632 13 H 5.238476 6.573682 7.705005 8.721753 4.221162 14 H 5.238458 6.573683 7.705079 8.721840 4.221160 15 H 4.224602 5.199425 6.141031 7.041958 2.787538 16 H 4.224623 5.199423 6.140938 7.041850 2.787541 17 H 2.780579 4.146088 5.309227 6.350370 2.162852 18 H 2.780548 4.146093 5.309337 6.350493 2.162850 19 H 2.164724 2.744641 3.610215 4.508750 1.097616 20 H 2.164745 2.744612 3.610033 4.508559 1.097618 21 H 1.099384 2.101831 3.211305 4.235080 2.171470 22 H 1.099379 2.101790 3.211406 4.235169 2.171473 6 7 8 9 10 6 C 0.000000 7 C 1.533978 0.000000 8 C 2.566213 1.534211 0.000000 9 C 3.934946 2.559668 1.532072 0.000000 10 H 4.745675 3.513117 2.185410 1.095962 0.000000 11 H 4.258837 2.828325 2.182841 1.096999 1.770575 12 H 4.258833 2.828320 2.182841 1.096999 1.770575 13 H 2.790889 2.161554 1.099351 2.163162 2.505711 14 H 2.790890 2.161555 1.099351 2.163161 2.505714 15 H 2.163072 1.100125 2.162398 2.783879 3.790903 16 H 2.163070 1.100125 2.162398 2.783880 3.790901 17 H 1.100267 2.163060 2.792825 4.221603 4.901949 18 H 1.100267 2.163058 2.792822 4.221600 4.901948 19 H 2.168557 2.800892 4.233573 5.251128 6.230776 20 H 2.168565 2.800913 4.233592 5.251152 6.230797 21 H 2.782561 4.217303 5.236831 6.632346 7.399646 22 H 2.782635 4.217335 5.236894 6.632384 7.399701 11 12 13 14 15 11 H 0.000000 12 H 1.769280 0.000000 13 H 3.083263 2.529694 0.000000 14 H 2.529689 3.083263 1.756179 0.000000 15 H 2.605024 3.145581 3.068114 2.515506 0.000000 16 H 3.145591 2.605019 2.515504 3.068114 1.756973 17 H 4.784089 4.447195 2.565995 3.109863 3.070094 18 H 4.447193 4.784083 3.109859 2.565991 2.517373 19 H 5.181457 5.473258 4.759813 4.423767 2.576444 20 H 5.473290 5.181477 4.423783 4.759829 3.118605 21 H 7.022014 6.797306 5.116958 5.409763 4.749379 22 H 6.797303 7.022059 5.409877 5.117005 4.412779 16 17 18 19 20 16 H 0.000000 17 H 2.517372 0.000000 18 H 3.070092 1.757745 0.000000 19 H 3.118584 3.073384 2.521278 0.000000 20 H 2.576469 2.521279 3.073389 1.757287 0.000000 21 H 4.412813 2.550992 3.097192 3.071179 2.519486 22 H 4.749425 3.097351 2.551041 2.519397 3.071195 21 22 21 H 0.000000 22 H 1.755321 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.177462 -0.707516 0.000059 2 6 0 3.447581 0.019692 0.000088 3 6 0 4.486074 0.636360 -0.000159 4 1 0 5.404790 1.177205 -0.000203 5 6 0 0.944368 0.220918 0.000070 6 6 0 -0.376889 -0.556432 -0.000026 7 6 0 -1.614094 0.350438 0.000032 8 6 0 -2.939586 -0.422138 -0.000059 9 6 0 -4.169908 0.490853 -0.000001 10 1 0 -5.099545 -0.089584 -0.000074 11 1 0 -4.182047 1.139363 0.884699 12 1 0 -4.182010 1.139526 -0.884581 13 1 0 -2.973221 -1.082666 -0.878207 14 1 0 -2.973252 -1.082820 0.877972 15 1 0 -1.580160 1.011712 0.878576 16 1 0 -1.580129 1.011864 -0.878397 17 1 0 -0.410768 -1.217431 -0.878957 18 1 0 -0.410803 -1.217585 0.878788 19 1 0 0.992754 0.876900 0.878767 20 1 0 0.992810 0.877041 -0.878520 21 1 0 2.135759 -1.368283 -0.877604 22 1 0 2.135783 -1.368283 0.877717 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5770858 0.5431554 0.5266971 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20614 -10.18653 -10.18209 -10.17994 -10.17956 Alpha occ. eigenvalues -- -10.17913 -10.17282 -10.17037 -0.81332 -0.78384 Alpha occ. eigenvalues -- -0.74022 -0.70043 -0.64779 -0.59085 -0.57687 Alpha occ. eigenvalues -- -0.52111 -0.48313 -0.45751 -0.45358 -0.42849 Alpha occ. eigenvalues -- -0.41021 -0.39682 -0.38919 -0.36457 -0.34946 Alpha occ. eigenvalues -- -0.33358 -0.32810 -0.32284 -0.31955 -0.25671 Alpha occ. eigenvalues -- -0.25607 Alpha virt. eigenvalues -- 0.05975 0.06476 0.08994 0.10597 0.11762 Alpha virt. eigenvalues -- 0.12692 0.13074 0.13727 0.15728 0.16678 Alpha virt. eigenvalues -- 0.18150 0.18292 0.19191 0.19877 0.20048 Alpha virt. eigenvalues -- 0.21459 0.22044 0.23412 0.23856 0.27269 Alpha virt. eigenvalues -- 0.29923 0.30495 0.43856 0.46942 0.49579 Alpha virt. eigenvalues -- 0.51281 0.53597 0.55247 0.55425 0.56216 Alpha virt. eigenvalues -- 0.56926 0.59611 0.60533 0.63558 0.67228 Alpha virt. eigenvalues -- 0.67308 0.68975 0.70994 0.74028 0.75920 Alpha virt. eigenvalues -- 0.77108 0.77325 0.81446 0.82447 0.84684 Alpha virt. eigenvalues -- 0.84730 0.86026 0.87965 0.89932 0.90082 Alpha virt. eigenvalues -- 0.92248 0.93089 0.93874 0.95009 0.95319 Alpha virt. eigenvalues -- 0.96292 0.96987 0.98458 0.98624 1.03011 Alpha virt. eigenvalues -- 1.16820 1.17320 1.23387 1.34152 1.37041 Alpha virt. eigenvalues -- 1.41912 1.43431 1.48285 1.48818 1.54097 Alpha virt. eigenvalues -- 1.55943 1.56232 1.58834 1.65676 1.68043 Alpha virt. eigenvalues -- 1.73263 1.79553 1.84658 1.87576 1.89118 Alpha virt. eigenvalues -- 1.92381 1.93376 1.93554 1.94863 1.97496 Alpha virt. eigenvalues -- 1.99621 2.01550 2.02975 2.04790 2.06786 Alpha virt. eigenvalues -- 2.09737 2.20484 2.23214 2.24928 2.28358 Alpha virt. eigenvalues -- 2.32645 2.33486 2.40445 2.41616 2.42247 Alpha virt. eigenvalues -- 2.54080 2.57424 2.63722 2.65747 2.71879 Alpha virt. eigenvalues -- 2.71894 2.78763 2.89187 3.37392 4.10519 Alpha virt. eigenvalues -- 4.15478 4.22170 4.28475 4.35080 4.42771 Alpha virt. eigenvalues -- 4.54076 4.71204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291518 0.358466 -0.189088 0.002584 0.348463 -0.037110 2 C 0.358466 4.584891 0.770344 0.010253 -0.035045 0.003085 3 C -0.189088 0.770344 5.596545 0.345528 -0.000404 -0.000077 4 H 0.002584 0.010253 0.345528 0.457664 -0.000004 0.000001 5 C 0.348463 -0.035045 -0.000404 -0.000004 5.030734 0.354539 6 C -0.037110 0.003085 -0.000077 0.000001 0.354539 5.005112 7 C 0.003015 -0.000141 -0.000003 0.000000 -0.033536 0.381984 8 C -0.000099 0.000001 0.000000 0.000000 0.003193 -0.035414 9 C 0.000001 0.000000 0.000000 0.000000 -0.000112 0.003529 10 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000129 11 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000036 12 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000036 13 H 0.000002 0.000000 0.000000 0.000000 0.000031 -0.003633 14 H 0.000002 0.000000 0.000000 0.000000 0.000031 -0.003633 15 H 0.000030 0.000003 0.000000 0.000000 -0.003375 -0.039449 16 H 0.000030 0.000003 0.000000 0.000000 -0.003375 -0.039449 17 H -0.003373 0.000184 0.000009 0.000000 -0.039608 0.371805 18 H -0.003373 0.000184 0.000009 0.000000 -0.039608 0.371805 19 H -0.038432 -0.000630 0.000734 -0.000007 0.374535 -0.037126 20 H -0.038433 -0.000629 0.000735 -0.000007 0.374536 -0.037125 21 H 0.354634 -0.027039 0.001135 -0.000018 -0.036999 -0.003499 22 H 0.354641 -0.027055 0.001132 -0.000018 -0.036996 -0.003499 7 8 9 10 11 12 1 C 0.003015 -0.000099 0.000001 0.000000 0.000000 0.000000 2 C -0.000141 0.000001 0.000000 0.000000 0.000000 0.000000 3 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.033536 0.003193 -0.000112 0.000001 0.000001 0.000001 6 C 0.381984 -0.035414 0.003529 -0.000129 0.000036 0.000036 7 C 4.975915 0.385951 -0.042197 0.004082 -0.004551 -0.004551 8 C 0.385951 4.952049 0.371952 -0.027216 -0.034689 -0.034689 9 C -0.042197 0.371952 5.063683 0.371930 0.377665 0.377666 10 H 0.004082 -0.027216 0.371930 0.576850 -0.031207 -0.031207 11 H -0.004551 -0.034689 0.377665 -0.031207 0.578334 -0.032778 12 H -0.004551 -0.034689 0.377666 -0.031207 -0.032778 0.578334 13 H -0.040316 0.376710 -0.038365 -0.002720 0.005244 -0.004494 14 H -0.040316 0.376710 -0.038365 -0.002720 -0.004494 0.005244 15 H 0.373087 -0.040109 -0.002852 -0.000034 0.004843 -0.000393 16 H 0.373086 -0.040109 -0.002852 -0.000034 -0.000393 0.004843 17 H -0.039014 -0.003430 0.000026 0.000002 0.000006 0.000003 18 H -0.039015 -0.003430 0.000026 0.000002 0.000003 0.000006 19 H -0.003340 0.000030 0.000001 0.000000 -0.000001 0.000000 20 H -0.003340 0.000030 0.000001 0.000000 0.000000 -0.000001 21 H -0.000031 0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000031 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000002 0.000030 0.000030 -0.003373 -0.003373 2 C 0.000000 0.000000 0.000003 0.000003 0.000184 0.000184 3 C 0.000000 0.000000 0.000000 0.000000 0.000009 0.000009 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000031 0.000031 -0.003375 -0.003375 -0.039608 -0.039608 6 C -0.003633 -0.003633 -0.039449 -0.039449 0.371805 0.371805 7 C -0.040316 -0.040316 0.373087 0.373086 -0.039014 -0.039015 8 C 0.376710 0.376710 -0.040109 -0.040109 -0.003430 -0.003430 9 C -0.038365 -0.038365 -0.002852 -0.002852 0.000026 0.000026 10 H -0.002720 -0.002720 -0.000034 -0.000034 0.000002 0.000002 11 H 0.005244 -0.004494 0.004843 -0.000393 0.000006 0.000003 12 H -0.004494 0.005244 -0.000393 0.004843 0.000003 0.000006 13 H 0.611896 -0.040136 0.005936 -0.005461 0.005095 -0.000447 14 H -0.040136 0.611896 -0.005461 0.005936 -0.000447 0.005095 15 H 0.005936 -0.005461 0.614160 -0.040457 0.005867 -0.005359 16 H -0.005461 0.005936 -0.040457 0.614160 -0.005359 0.005867 17 H 0.005095 -0.000447 0.005867 -0.005359 0.614483 -0.040618 18 H -0.000447 0.005095 -0.005359 0.005867 -0.040618 0.614485 19 H 0.000005 0.000005 0.004725 -0.000415 0.005661 -0.005187 20 H 0.000005 0.000005 -0.000415 0.004724 -0.005187 0.005660 21 H -0.000002 0.000001 0.000005 0.000005 0.005228 -0.000470 22 H 0.000001 -0.000002 0.000005 0.000005 -0.000470 0.005228 19 20 21 22 1 C -0.038432 -0.038433 0.354634 0.354641 2 C -0.000630 -0.000629 -0.027039 -0.027055 3 C 0.000734 0.000735 0.001135 0.001132 4 H -0.000007 -0.000007 -0.000018 -0.000018 5 C 0.374535 0.374536 -0.036999 -0.036996 6 C -0.037126 -0.037125 -0.003499 -0.003499 7 C -0.003340 -0.003340 -0.000031 -0.000031 8 C 0.000030 0.000030 0.000001 0.000001 9 C 0.000001 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 -0.000001 0.000000 0.000000 13 H 0.000005 0.000005 -0.000002 0.000001 14 H 0.000005 0.000005 0.000001 -0.000002 15 H 0.004725 -0.000415 0.000005 0.000005 16 H -0.000415 0.004724 0.000005 0.000005 17 H 0.005661 -0.005187 0.005228 -0.000470 18 H -0.005187 0.005660 -0.000470 0.005228 19 H 0.591538 -0.037667 0.005571 -0.005337 20 H -0.037667 0.591531 -0.005335 0.005571 21 H 0.005571 -0.005335 0.578862 -0.038317 22 H -0.005337 0.005571 -0.038317 0.578881 Mulliken charges: 1 1 C -0.403475 2 C 0.363123 3 C -0.526599 4 H 0.184025 5 C -0.256999 6 C -0.251789 7 C -0.246738 8 C -0.247443 9 C -0.441736 10 H 0.142402 11 H 0.141980 12 H 0.141980 13 H 0.130650 14 H 0.130650 15 H 0.129243 16 H 0.129244 17 H 0.129138 18 H 0.129137 19 H 0.145337 20 H 0.145342 21 H 0.166267 22 H 0.166259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070949 2 C 0.363123 3 C -0.342574 5 C 0.033680 6 C 0.006486 7 C 0.011749 8 C 0.013858 9 C -0.015374 Electronic spatial extent (au): = 2113.7341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8040 Y= -0.2460 Z= 0.0000 Tot= 0.8408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7875 YY= -51.0675 ZZ= -51.4500 XY= 1.6445 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0192 YY= 0.7008 ZZ= 0.3184 XY= 1.6445 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6558 YYY= -0.8796 ZZZ= 0.0005 XYY= 2.8544 XXY= 15.1683 XXZ= -0.0024 XZZ= -5.3231 YZZ= -0.9611 YYZ= -0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2474.0717 YYYY= -187.5729 ZZZZ= -94.2990 XXXY= 133.5782 XXXZ= -0.0143 YYYX= 1.4825 YYYZ= 0.0002 ZZZX= 0.0032 ZZZY= 0.0018 XXYY= -456.0500 XXZZ= -476.8078 YYZZ= -43.3155 XXYZ= -0.0058 YYXZ= -0.0002 ZZXY= -4.7710 N-N= 3.358843891223D+02 E-N=-1.395213690322D+03 KE= 3.100392440956D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C8H14\AVANAARTSEN\22-Jan-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\1-octyne\\0,1\C,-0. 0702796646,0.0269287796,-0.0000602486\C,-1.3440507523,0.7477195038,-0. 0000888515\C,-2.3856418894,1.3591408892,0.0001584374\H,-3.3070749646,1 .8953436041,0.0002016663\C,1.1581150271,0.9615712608,-0.0000713612\C,2 .4832768157,0.1908971362,0.0000251546\C,3.7158909952,1.1039971149,-0.0 00032518\C,5.0452636766,0.3381180342,0.0000580476\C,6.2709640344,1.257 3044394,-0.0000001959\H,7.2035176142,0.6815652701,0.0000727305\H,6.279 8313194,1.9058679872,-0.8846994543\H,6.279793353,1.9060305351,0.884580 3155\H,5.082230618,-0.3222320532,0.8782059609\H,5.0822626023,-0.322385 3012,-0.8779732207\H,3.6786213828,1.7650919349,-0.8785764547\H,3.67858 893,1.7652431683,0.8783961025\H,2.5204899004,-0.4699225134,0.878955894 8\H,2.5205253762,-0.4700766534,-0.8787886278\H,1.106419572,1.617300973 2,-0.8787679738\H,1.1063629585,1.6174419537,0.878519274\H,-0.025243643 7,-0.6336194343,0.8776029687\H,-0.025267957,-0.6336200671,-0.877717646 4\\Version=EM64L-G09RevD.01\State=1-A\HF=-313.222216\RMSD=2.339e-09\RM SF=7.206e-06\Dipole=0.3168186,-0.0952011,-0.0000123\Quadrupole=-0.7453 549,0.5086679,0.236687,-1.2290358,-0.0001224,0.0001816\PG=C01 [X(C8H14 )]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 6 minutes 32.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:03:38 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" -------- 1-octyne -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0702796646,0.0269287796,-0.0000602486 C,0,-1.3440507523,0.7477195038,-0.0000888515 C,0,-2.3856418894,1.3591408892,0.0001584374 H,0,-3.3070749646,1.8953436041,0.0002016663 C,0,1.1581150271,0.9615712608,-0.0000713612 C,0,2.4832768157,0.1908971362,0.0000251546 C,0,3.7158909952,1.1039971149,-0.000032518 C,0,5.0452636766,0.3381180342,0.0000580476 C,0,6.2709640344,1.2573044394,-0.0000001959 H,0,7.2035176142,0.6815652701,0.0000727305 H,0,6.2798313194,1.9058679872,-0.8846994543 H,0,6.279793353,1.9060305351,0.8845803155 H,0,5.082230618,-0.3222320532,0.8782059609 H,0,5.0822626023,-0.3223853012,-0.8779732207 H,0,3.6786213828,1.7650919349,-0.8785764547 H,0,3.67858893,1.7652431683,0.8783961025 H,0,2.5204899004,-0.4699225134,0.8789558948 H,0,2.5205253762,-0.4700766534,-0.8787886278 H,0,1.106419572,1.6173009732,-0.8787679738 H,0,1.1063629585,1.6174419537,0.878519274 H,0,-0.0252436437,-0.6336194343,0.8776029687 H,0,-0.025267957,-0.6336200671,-0.8777176464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4636 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5435 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2078 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0661 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.533 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.534 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.1003 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.5342 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.1001 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5321 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0994 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.096 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.097 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 113.2295 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3642 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.3613 calculate D2E/DX2 analytically ! ! A4 A(5,1,21) 109.343 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 109.3435 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 105.9403 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5528 calculate D2E/DX2 analytically ! ! A8 A(1,5,19) 108.9213 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 108.9228 calculate D2E/DX2 analytically ! ! A10 A(6,5,19) 109.9441 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 109.9446 calculate D2E/DX2 analytically ! ! A12 A(19,5,20) 106.3559 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.2886 calculate D2E/DX2 analytically ! ! A14 A(5,6,17) 109.3434 calculate D2E/DX2 analytically ! ! A15 A(5,6,18) 109.3432 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 109.2906 calculate D2E/DX2 analytically ! ! A17 A(7,6,18) 109.2904 calculate D2E/DX2 analytically ! ! A18 A(17,6,18) 106.0277 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 113.5224 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 109.2997 calculate D2E/DX2 analytically ! ! A21 A(6,7,16) 109.2996 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 109.2314 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 109.2314 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 105.9805 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 113.1856 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 109.2105 calculate D2E/DX2 analytically ! ! A27 A(7,8,14) 109.2105 calculate D2E/DX2 analytically ! ! A28 A(9,8,13) 109.4819 calculate D2E/DX2 analytically ! ! A29 A(9,8,14) 109.4819 calculate D2E/DX2 analytically ! ! A30 A(13,8,14) 106.0189 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 111.4424 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 111.1742 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 111.1742 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 107.6835 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 107.6835 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 107.4949 calculate D2E/DX2 analytically ! ! A37 L(1,2,3,19,-1) 179.1746 calculate D2E/DX2 analytically ! ! A38 L(2,3,4,19,-1) 180.1948 calculate D2E/DX2 analytically ! ! A39 L(1,2,3,19,-2) 180.4832 calculate D2E/DX2 analytically ! ! A40 L(2,3,4,19,-2) 179.8395 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 179.9973 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,19) -57.8075 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 57.8005 calculate D2E/DX2 analytically ! ! D4 D(21,1,5,6) 57.7837 calculate D2E/DX2 analytically ! ! D5 D(21,1,5,19) 179.9788 calculate D2E/DX2 analytically ! ! D6 D(21,1,5,20) -64.4131 calculate D2E/DX2 analytically ! ! D7 D(22,1,5,6) -57.7925 calculate D2E/DX2 analytically ! ! D8 D(22,1,5,19) 64.4027 calculate D2E/DX2 analytically ! ! D9 D(22,1,5,20) -179.9893 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 179.998 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,17) -57.8422 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,18) 57.8386 calculate D2E/DX2 analytically ! ! D13 D(19,5,6,7) 58.3825 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,17) -179.4578 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,18) -63.7769 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -58.3842 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,17) 63.7756 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,18) 179.4564 calculate D2E/DX2 analytically ! ! D19 D(5,6,7,8) -179.9998 calculate D2E/DX2 analytically ! ! D20 D(5,6,7,15) -57.7876 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,16) 57.7882 calculate D2E/DX2 analytically ! ! D22 D(17,6,7,8) 57.8111 calculate D2E/DX2 analytically ! ! D23 D(17,6,7,15) -179.9767 calculate D2E/DX2 analytically ! ! D24 D(17,6,7,16) -64.401 calculate D2E/DX2 analytically ! ! D25 D(18,6,7,8) -57.811 calculate D2E/DX2 analytically ! ! D26 D(18,6,7,15) 64.4012 calculate D2E/DX2 analytically ! ! D27 D(18,6,7,16) 179.977 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,9) -180.0 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,13) -57.7614 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,14) 57.7614 calculate D2E/DX2 analytically ! ! D31 D(15,7,8,9) 57.75 calculate D2E/DX2 analytically ! ! D32 D(15,7,8,13) 179.9886 calculate D2E/DX2 analytically ! ! D33 D(15,7,8,14) -64.4886 calculate D2E/DX2 analytically ! ! D34 D(16,7,8,9) -57.7501 calculate D2E/DX2 analytically ! ! D35 D(16,7,8,13) 64.4885 calculate D2E/DX2 analytically ! ! D36 D(16,7,8,14) -179.9887 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) 179.9997 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,11) -59.8607 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,12) 59.8601 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,10) 57.9126 calculate D2E/DX2 analytically ! ! D41 D(13,8,9,11) 178.0522 calculate D2E/DX2 analytically ! ! D42 D(13,8,9,12) -62.227 calculate D2E/DX2 analytically ! ! D43 D(14,8,9,10) -57.9133 calculate D2E/DX2 analytically ! ! D44 D(14,8,9,11) 62.2263 calculate D2E/DX2 analytically ! ! D45 D(14,8,9,12) -178.0529 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070280 0.026929 -0.000060 2 6 0 -1.344051 0.747720 -0.000089 3 6 0 -2.385642 1.359141 0.000158 4 1 0 -3.307075 1.895344 0.000202 5 6 0 1.158115 0.961571 -0.000071 6 6 0 2.483277 0.190897 0.000025 7 6 0 3.715891 1.103997 -0.000033 8 6 0 5.045264 0.338118 0.000058 9 6 0 6.270964 1.257304 0.000000 10 1 0 7.203518 0.681565 0.000073 11 1 0 6.279831 1.905868 -0.884699 12 1 0 6.279793 1.906031 0.884580 13 1 0 5.082231 -0.322232 0.878206 14 1 0 5.082263 -0.322385 -0.877973 15 1 0 3.678621 1.765092 -0.878576 16 1 0 3.678589 1.765243 0.878396 17 1 0 2.520490 -0.469923 0.878956 18 1 0 2.520525 -0.470077 -0.878789 19 1 0 1.106420 1.617301 -0.878768 20 1 0 1.106363 1.617442 0.878519 21 1 0 -0.025244 -0.633619 0.877603 22 1 0 -0.025268 -0.633620 -0.877718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463568 0.000000 3 C 2.671271 1.207787 0.000000 4 H 3.737354 2.273874 1.066092 0.000000 5 C 1.543538 2.511288 3.565989 4.561782 0.000000 6 C 2.558815 3.867620 5.007111 6.036001 1.532968 7 C 3.936390 5.072469 6.106865 7.067410 2.561738 8 C 5.125000 6.402430 7.500723 8.496265 3.936828 9 C 6.459504 7.632046 8.657205 9.599267 5.121395 10 H 7.303196 8.547824 9.613069 10.580445 6.051884 11 H 6.681086 7.761921 8.727675 9.627665 5.282636 12 H 6.681096 7.761915 8.727603 9.627579 5.282632 13 H 5.238476 6.573682 7.705005 8.721753 4.221162 14 H 5.238458 6.573683 7.705079 8.721840 4.221160 15 H 4.224602 5.199425 6.141031 7.041958 2.787538 16 H 4.224623 5.199423 6.140938 7.041850 2.787541 17 H 2.780579 4.146088 5.309227 6.350370 2.162852 18 H 2.780548 4.146093 5.309337 6.350493 2.162850 19 H 2.164724 2.744641 3.610215 4.508750 1.097616 20 H 2.164745 2.744612 3.610033 4.508559 1.097618 21 H 1.099384 2.101831 3.211305 4.235080 2.171470 22 H 1.099379 2.101790 3.211406 4.235169 2.171473 6 7 8 9 10 6 C 0.000000 7 C 1.533978 0.000000 8 C 2.566213 1.534211 0.000000 9 C 3.934946 2.559668 1.532072 0.000000 10 H 4.745675 3.513117 2.185410 1.095962 0.000000 11 H 4.258837 2.828325 2.182841 1.096999 1.770575 12 H 4.258833 2.828320 2.182841 1.096999 1.770575 13 H 2.790889 2.161554 1.099351 2.163162 2.505711 14 H 2.790890 2.161555 1.099351 2.163161 2.505714 15 H 2.163072 1.100125 2.162398 2.783879 3.790903 16 H 2.163070 1.100125 2.162398 2.783880 3.790901 17 H 1.100267 2.163060 2.792825 4.221603 4.901949 18 H 1.100267 2.163058 2.792822 4.221600 4.901948 19 H 2.168557 2.800892 4.233573 5.251128 6.230776 20 H 2.168565 2.800913 4.233592 5.251152 6.230797 21 H 2.782561 4.217303 5.236831 6.632346 7.399646 22 H 2.782635 4.217335 5.236894 6.632384 7.399701 11 12 13 14 15 11 H 0.000000 12 H 1.769280 0.000000 13 H 3.083263 2.529694 0.000000 14 H 2.529689 3.083263 1.756179 0.000000 15 H 2.605024 3.145581 3.068114 2.515506 0.000000 16 H 3.145591 2.605019 2.515504 3.068114 1.756973 17 H 4.784089 4.447195 2.565995 3.109863 3.070094 18 H 4.447193 4.784083 3.109859 2.565991 2.517373 19 H 5.181457 5.473258 4.759813 4.423767 2.576444 20 H 5.473290 5.181477 4.423783 4.759829 3.118605 21 H 7.022014 6.797306 5.116958 5.409763 4.749379 22 H 6.797303 7.022059 5.409877 5.117005 4.412779 16 17 18 19 20 16 H 0.000000 17 H 2.517372 0.000000 18 H 3.070092 1.757745 0.000000 19 H 3.118584 3.073384 2.521278 0.000000 20 H 2.576469 2.521279 3.073389 1.757287 0.000000 21 H 4.412813 2.550992 3.097192 3.071179 2.519486 22 H 4.749425 3.097351 2.551041 2.519397 3.071195 21 22 21 H 0.000000 22 H 1.755321 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 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 2.177462 -0.707516 0.000059 2 6 0 3.447581 0.019692 0.000088 3 6 0 4.486074 0.636360 -0.000159 4 1 0 5.404790 1.177205 -0.000203 5 6 0 0.944368 0.220918 0.000070 6 6 0 -0.376889 -0.556432 -0.000026 7 6 0 -1.614094 0.350438 0.000032 8 6 0 -2.939586 -0.422138 -0.000059 9 6 0 -4.169908 0.490853 -0.000001 10 1 0 -5.099545 -0.089584 -0.000074 11 1 0 -4.182047 1.139363 0.884699 12 1 0 -4.182010 1.139526 -0.884581 13 1 0 -2.973221 -1.082666 -0.878207 14 1 0 -2.973252 -1.082820 0.877972 15 1 0 -1.580160 1.011712 0.878576 16 1 0 -1.580129 1.011864 -0.878397 17 1 0 -0.410768 -1.217431 -0.878957 18 1 0 -0.410803 -1.217585 0.878788 19 1 0 0.992754 0.876900 0.878767 20 1 0 0.992810 0.877041 -0.878520 21 1 0 2.135759 -1.368283 -0.877604 22 1 0 2.135783 -1.368283 0.877717 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5770858 0.5431554 0.5266971 Standard basis: 6-31G(d) (6D, 7F) There are 148 symmetry adapted cartesian basis functions of A symmetry. There are 148 symmetry adapted basis functions of A symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 335.8843891223 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 4.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Initial guess from the checkpoint file: "/scratch/webmo-13362/324170/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -313.222216003 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.15356173D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.26D-15 1.45D-09 XBig12= 7.20D+01 4.35D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.26D-15 1.45D-09 XBig12= 2.05D+01 1.63D+00. 66 vectors produced by pass 2 Test12= 5.26D-15 1.45D-09 XBig12= 2.81D-01 1.53D-01. 66 vectors produced by pass 3 Test12= 5.26D-15 1.45D-09 XBig12= 4.43D-04 3.53D-03. 66 vectors produced by pass 4 Test12= 5.26D-15 1.45D-09 XBig12= 4.88D-07 8.99D-05. 29 vectors produced by pass 5 Test12= 5.26D-15 1.45D-09 XBig12= 3.12D-10 1.96D-06. 3 vectors produced by pass 6 Test12= 5.26D-15 1.45D-09 XBig12= 1.90D-13 5.44D-08. 1 vectors produced by pass 7 Test12= 5.26D-15 1.45D-09 XBig12= 2.18D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.40D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 82.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20614 -10.18653 -10.18209 -10.17994 -10.17956 Alpha occ. eigenvalues -- -10.17913 -10.17282 -10.17037 -0.81332 -0.78384 Alpha occ. eigenvalues -- -0.74022 -0.70043 -0.64779 -0.59085 -0.57687 Alpha occ. eigenvalues -- -0.52111 -0.48313 -0.45751 -0.45358 -0.42849 Alpha occ. eigenvalues -- -0.41021 -0.39682 -0.38919 -0.36457 -0.34946 Alpha occ. eigenvalues -- -0.33358 -0.32810 -0.32284 -0.31955 -0.25671 Alpha occ. eigenvalues -- -0.25607 Alpha virt. eigenvalues -- 0.05975 0.06476 0.08994 0.10597 0.11762 Alpha virt. eigenvalues -- 0.12692 0.13074 0.13727 0.15728 0.16678 Alpha virt. eigenvalues -- 0.18150 0.18292 0.19191 0.19877 0.20048 Alpha virt. eigenvalues -- 0.21459 0.22044 0.23412 0.23856 0.27269 Alpha virt. eigenvalues -- 0.29923 0.30495 0.43856 0.46942 0.49579 Alpha virt. eigenvalues -- 0.51281 0.53597 0.55247 0.55425 0.56216 Alpha virt. eigenvalues -- 0.56926 0.59611 0.60533 0.63558 0.67228 Alpha virt. eigenvalues -- 0.67308 0.68975 0.70994 0.74028 0.75920 Alpha virt. eigenvalues -- 0.77108 0.77325 0.81446 0.82447 0.84684 Alpha virt. eigenvalues -- 0.84730 0.86026 0.87965 0.89932 0.90082 Alpha virt. eigenvalues -- 0.92248 0.93089 0.93874 0.95009 0.95319 Alpha virt. eigenvalues -- 0.96292 0.96987 0.98458 0.98624 1.03011 Alpha virt. eigenvalues -- 1.16820 1.17320 1.23387 1.34152 1.37041 Alpha virt. eigenvalues -- 1.41912 1.43431 1.48285 1.48818 1.54097 Alpha virt. eigenvalues -- 1.55943 1.56232 1.58834 1.65676 1.68043 Alpha virt. eigenvalues -- 1.73263 1.79553 1.84658 1.87576 1.89118 Alpha virt. eigenvalues -- 1.92381 1.93376 1.93554 1.94863 1.97496 Alpha virt. eigenvalues -- 1.99621 2.01550 2.02975 2.04790 2.06786 Alpha virt. eigenvalues -- 2.09737 2.20484 2.23214 2.24928 2.28358 Alpha virt. eigenvalues -- 2.32645 2.33486 2.40445 2.41616 2.42247 Alpha virt. eigenvalues -- 2.54080 2.57424 2.63722 2.65747 2.71879 Alpha virt. eigenvalues -- 2.71894 2.78763 2.89187 3.37392 4.10519 Alpha virt. eigenvalues -- 4.15478 4.22170 4.28475 4.35080 4.42771 Alpha virt. eigenvalues -- 4.54076 4.71204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291518 0.358466 -0.189088 0.002584 0.348463 -0.037110 2 C 0.358466 4.584891 0.770344 0.010253 -0.035045 0.003085 3 C -0.189088 0.770344 5.596545 0.345528 -0.000404 -0.000077 4 H 0.002584 0.010253 0.345528 0.457664 -0.000004 0.000001 5 C 0.348463 -0.035045 -0.000404 -0.000004 5.030734 0.354539 6 C -0.037110 0.003085 -0.000077 0.000001 0.354539 5.005112 7 C 0.003015 -0.000141 -0.000003 0.000000 -0.033536 0.381984 8 C -0.000099 0.000001 0.000000 0.000000 0.003193 -0.035414 9 C 0.000001 0.000000 0.000000 0.000000 -0.000112 0.003529 10 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000129 11 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000036 12 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000036 13 H 0.000002 0.000000 0.000000 0.000000 0.000031 -0.003633 14 H 0.000002 0.000000 0.000000 0.000000 0.000031 -0.003633 15 H 0.000030 0.000003 0.000000 0.000000 -0.003375 -0.039449 16 H 0.000030 0.000003 0.000000 0.000000 -0.003375 -0.039449 17 H -0.003373 0.000184 0.000009 0.000000 -0.039608 0.371805 18 H -0.003373 0.000184 0.000009 0.000000 -0.039608 0.371805 19 H -0.038432 -0.000630 0.000734 -0.000007 0.374535 -0.037126 20 H -0.038433 -0.000629 0.000735 -0.000007 0.374536 -0.037125 21 H 0.354634 -0.027039 0.001135 -0.000018 -0.036999 -0.003499 22 H 0.354641 -0.027055 0.001132 -0.000018 -0.036996 -0.003499 7 8 9 10 11 12 1 C 0.003015 -0.000099 0.000001 0.000000 0.000000 0.000000 2 C -0.000141 0.000001 0.000000 0.000000 0.000000 0.000000 3 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.033536 0.003193 -0.000112 0.000001 0.000001 0.000001 6 C 0.381984 -0.035414 0.003529 -0.000129 0.000036 0.000036 7 C 4.975916 0.385951 -0.042197 0.004082 -0.004551 -0.004551 8 C 0.385951 4.952049 0.371952 -0.027216 -0.034689 -0.034689 9 C -0.042197 0.371952 5.063683 0.371930 0.377665 0.377666 10 H 0.004082 -0.027216 0.371930 0.576850 -0.031207 -0.031207 11 H -0.004551 -0.034689 0.377665 -0.031207 0.578334 -0.032778 12 H -0.004551 -0.034689 0.377666 -0.031207 -0.032778 0.578334 13 H -0.040316 0.376710 -0.038365 -0.002720 0.005244 -0.004494 14 H -0.040316 0.376710 -0.038365 -0.002720 -0.004494 0.005244 15 H 0.373087 -0.040109 -0.002852 -0.000034 0.004843 -0.000393 16 H 0.373086 -0.040109 -0.002852 -0.000034 -0.000393 0.004843 17 H -0.039014 -0.003430 0.000026 0.000002 0.000006 0.000003 18 H -0.039015 -0.003430 0.000026 0.000002 0.000003 0.000006 19 H -0.003340 0.000030 0.000001 0.000000 -0.000001 0.000000 20 H -0.003340 0.000030 0.000001 0.000000 0.000000 -0.000001 21 H -0.000031 0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000031 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000002 0.000030 0.000030 -0.003373 -0.003373 2 C 0.000000 0.000000 0.000003 0.000003 0.000184 0.000184 3 C 0.000000 0.000000 0.000000 0.000000 0.000009 0.000009 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000031 0.000031 -0.003375 -0.003375 -0.039608 -0.039608 6 C -0.003633 -0.003633 -0.039449 -0.039449 0.371805 0.371805 7 C -0.040316 -0.040316 0.373087 0.373086 -0.039014 -0.039015 8 C 0.376710 0.376710 -0.040109 -0.040109 -0.003430 -0.003430 9 C -0.038365 -0.038365 -0.002852 -0.002852 0.000026 0.000026 10 H -0.002720 -0.002720 -0.000034 -0.000034 0.000002 0.000002 11 H 0.005244 -0.004494 0.004843 -0.000393 0.000006 0.000003 12 H -0.004494 0.005244 -0.000393 0.004843 0.000003 0.000006 13 H 0.611896 -0.040136 0.005936 -0.005461 0.005095 -0.000447 14 H -0.040136 0.611896 -0.005461 0.005936 -0.000447 0.005095 15 H 0.005936 -0.005461 0.614160 -0.040457 0.005867 -0.005359 16 H -0.005461 0.005936 -0.040457 0.614160 -0.005359 0.005867 17 H 0.005095 -0.000447 0.005867 -0.005359 0.614483 -0.040618 18 H -0.000447 0.005095 -0.005359 0.005867 -0.040618 0.614485 19 H 0.000005 0.000005 0.004725 -0.000415 0.005661 -0.005187 20 H 0.000005 0.000005 -0.000415 0.004724 -0.005187 0.005660 21 H -0.000002 0.000001 0.000005 0.000005 0.005228 -0.000470 22 H 0.000001 -0.000002 0.000005 0.000005 -0.000470 0.005228 19 20 21 22 1 C -0.038432 -0.038433 0.354634 0.354641 2 C -0.000630 -0.000629 -0.027039 -0.027055 3 C 0.000734 0.000735 0.001135 0.001132 4 H -0.000007 -0.000007 -0.000018 -0.000018 5 C 0.374535 0.374536 -0.036999 -0.036996 6 C -0.037126 -0.037125 -0.003499 -0.003499 7 C -0.003340 -0.003340 -0.000031 -0.000031 8 C 0.000030 0.000030 0.000001 0.000001 9 C 0.000001 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 -0.000001 0.000000 0.000000 13 H 0.000005 0.000005 -0.000002 0.000001 14 H 0.000005 0.000005 0.000001 -0.000002 15 H 0.004725 -0.000415 0.000005 0.000005 16 H -0.000415 0.004724 0.000005 0.000005 17 H 0.005661 -0.005187 0.005228 -0.000470 18 H -0.005187 0.005660 -0.000470 0.005228 19 H 0.591538 -0.037667 0.005571 -0.005337 20 H -0.037667 0.591531 -0.005335 0.005571 21 H 0.005571 -0.005335 0.578862 -0.038317 22 H -0.005337 0.005571 -0.038317 0.578881 Mulliken charges: 1 1 C -0.403476 2 C 0.363124 3 C -0.526599 4 H 0.184025 5 C -0.256999 6 C -0.251789 7 C -0.246738 8 C -0.247443 9 C -0.441736 10 H 0.142402 11 H 0.141980 12 H 0.141980 13 H 0.130651 14 H 0.130650 15 H 0.129243 16 H 0.129244 17 H 0.129138 18 H 0.129137 19 H 0.145337 20 H 0.145341 21 H 0.166267 22 H 0.166259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070949 2 C 0.363124 3 C -0.342574 5 C 0.033680 6 C 0.006486 7 C 0.011749 8 C 0.013858 9 C -0.015374 APT charges: 1 1 C 0.158382 2 C 0.013448 3 C -0.359372 4 H 0.205520 5 C 0.124729 6 C 0.113771 7 C 0.105258 8 C 0.139330 9 C 0.086912 10 H -0.045918 11 H -0.029969 12 H -0.029969 13 H -0.058494 14 H -0.058494 15 H -0.053283 16 H -0.053282 17 H -0.054056 18 H -0.054055 19 H -0.039630 20 H -0.039627 21 H -0.035602 22 H -0.035599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087181 2 C 0.013448 3 C -0.153852 5 C 0.045472 6 C 0.005660 7 C -0.001307 8 C 0.022343 9 C -0.018944 Electronic spatial extent (au): = 2113.7341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8040 Y= -0.2460 Z= 0.0000 Tot= 0.8408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7875 YY= -51.0675 ZZ= -51.4500 XY= 1.6445 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0192 YY= 0.7008 ZZ= 0.3184 XY= 1.6445 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6558 YYY= -0.8796 ZZZ= 0.0005 XYY= 2.8544 XXY= 15.1683 XXZ= -0.0024 XZZ= -5.3231 YZZ= -0.9611 YYZ= -0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2474.0717 YYYY= -187.5729 ZZZZ= -94.2990 XXXY= 133.5782 XXXZ= -0.0143 YYYX= 1.4825 YYYZ= 0.0002 ZZZX= 0.0032 ZZZY= 0.0018 XXYY= -456.0500 XXZZ= -476.8078 YYZZ= -43.3155 XXYZ= -0.0058 YYXZ= -0.0002 ZZXY= -4.7710 N-N= 3.358843891223D+02 E-N=-1.395213690058D+03 KE= 3.100392440273D+02 Exact polarizability: 112.257 10.151 70.926 -0.003 -0.002 63.173 Approx polarizability: 131.365 21.686 104.811 -0.008 -0.005 93.825 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0007 0.0005 7.4522 10.1789 29.6322 Low frequencies --- 57.6871 79.0724 80.1362 Diagonal vibrational polarizability: 1.8076636 3.5932920 5.4404674 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 57.4445 79.0722 80.0899 Red. masses -- 2.6421 3.6535 1.9878 Frc consts -- 0.0051 0.0135 0.0075 IR Inten -- 0.0523 0.0277 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.05 -0.10 0.00 0.00 0.00 0.17 2 6 0.00 0.00 0.06 -0.03 0.05 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.20 -0.15 0.25 0.00 0.00 0.00 -0.06 4 1 0.00 0.00 0.31 -0.24 0.40 0.00 0.00 0.00 -0.15 5 6 0.00 0.00 -0.18 -0.01 -0.18 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.11 0.00 -0.18 0.00 0.00 0.00 -0.08 7 6 0.00 0.00 -0.15 0.05 -0.11 0.00 0.00 0.00 -0.05 8 6 0.00 0.00 0.13 -0.03 0.04 0.00 0.00 0.00 -0.12 9 6 0.00 0.00 0.13 0.09 0.21 0.00 0.00 0.00 0.15 10 1 0.00 0.00 0.35 0.01 0.35 0.00 0.00 0.00 0.06 11 1 0.12 0.16 0.01 0.19 0.22 0.00 0.04 -0.21 0.31 12 1 -0.12 -0.16 0.01 0.19 0.21 0.00 -0.04 0.21 0.31 13 1 -0.10 -0.15 0.24 -0.11 0.05 0.00 -0.06 0.18 -0.25 14 1 0.10 0.15 0.24 -0.11 0.05 0.00 0.06 -0.18 -0.25 15 1 0.09 0.15 -0.26 0.11 -0.11 0.00 -0.01 -0.06 -0.01 16 1 -0.09 -0.15 -0.26 0.11 -0.11 0.00 0.01 0.06 -0.01 17 1 -0.02 -0.07 -0.05 -0.02 -0.18 0.00 0.00 0.00 -0.08 18 1 0.02 0.07 -0.05 -0.02 -0.18 0.00 0.00 0.00 -0.08 19 1 -0.01 0.08 -0.24 -0.03 -0.18 0.00 -0.07 0.13 -0.18 20 1 0.01 -0.08 -0.24 -0.03 -0.18 0.00 0.07 -0.13 -0.18 21 1 0.08 0.00 -0.07 0.11 -0.10 0.00 0.04 -0.19 0.32 22 1 -0.08 0.00 -0.07 0.11 -0.10 0.00 -0.04 0.19 0.32 4 5 6 A A A Frequencies -- 135.6233 152.9641 177.5604 Red. masses -- 2.0026 1.9974 3.5690 Frc consts -- 0.0217 0.0275 0.0663 IR Inten -- 0.0007 0.0001 0.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.07 0.01 0.19 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.04 0.16 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.02 0.21 -0.13 0.00 4 1 0.00 0.00 -0.16 0.00 0.00 0.06 0.32 -0.31 0.00 5 6 0.00 0.00 0.19 0.00 0.00 0.09 -0.09 0.04 0.00 6 6 0.00 0.00 -0.14 0.00 0.00 0.17 -0.01 -0.13 0.00 7 6 0.00 0.00 -0.14 0.00 0.00 -0.16 -0.06 -0.19 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.11 -0.12 -0.08 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.09 0.03 0.14 0.00 10 1 0.00 0.00 0.26 0.00 0.00 0.05 -0.08 0.32 0.00 11 1 0.12 0.15 -0.07 0.05 -0.14 0.19 0.16 0.14 0.00 12 1 -0.12 -0.15 -0.07 -0.05 0.14 0.19 0.16 0.14 0.00 13 1 -0.07 -0.10 0.11 -0.08 0.06 -0.15 -0.22 -0.07 0.00 14 1 0.07 0.10 0.11 0.08 -0.06 -0.15 -0.22 -0.07 0.00 15 1 0.05 0.07 -0.19 -0.08 0.20 -0.31 -0.05 -0.18 0.00 16 1 -0.05 -0.07 -0.19 0.08 -0.20 -0.31 -0.05 -0.18 0.00 17 1 0.12 0.16 -0.26 0.07 -0.22 0.33 0.06 -0.13 0.00 18 1 -0.12 -0.16 -0.26 -0.07 0.22 0.33 0.06 -0.13 0.00 19 1 -0.09 -0.22 0.35 0.08 -0.03 0.11 -0.19 0.05 0.00 20 1 0.09 0.22 0.35 -0.08 0.03 0.11 -0.19 0.05 0.00 21 1 -0.05 0.06 0.03 -0.04 0.11 -0.15 0.05 0.18 0.00 22 1 0.05 -0.06 0.03 0.04 -0.11 -0.15 0.05 0.18 0.00 7 8 9 A A A Frequencies -- 248.7698 275.2360 348.5444 Red. masses -- 1.1274 3.6658 3.7773 Frc consts -- 0.0411 0.1636 0.2704 IR Inten -- 0.0001 0.1013 0.7141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.18 -0.05 0.00 -0.07 0.06 0.00 2 6 0.00 0.00 -0.01 0.14 0.08 0.00 -0.16 0.20 0.00 3 6 0.00 0.00 0.01 0.17 0.04 0.00 0.01 -0.10 0.00 4 1 0.00 0.00 0.01 0.17 0.05 0.00 0.10 -0.25 0.00 5 6 0.00 0.00 -0.01 0.04 -0.17 0.00 -0.15 -0.13 0.00 6 6 0.00 0.00 0.04 -0.07 -0.06 0.00 -0.08 -0.14 0.00 7 6 0.00 0.00 0.04 -0.04 0.07 0.00 0.15 0.11 0.00 8 6 0.00 0.00 -0.09 -0.12 0.14 0.00 0.19 0.13 0.00 9 6 0.00 0.00 0.01 -0.27 -0.03 0.00 0.07 -0.08 0.00 10 1 0.00 0.00 0.58 -0.14 -0.23 0.00 0.18 -0.26 0.00 11 1 0.33 0.33 -0.22 -0.41 -0.04 0.00 -0.06 -0.08 0.00 12 1 -0.33 -0.33 -0.22 -0.41 -0.04 0.00 -0.06 -0.08 0.00 13 1 0.00 0.09 -0.16 -0.10 0.13 0.01 0.27 0.12 0.01 14 1 0.00 -0.09 -0.16 -0.10 0.13 -0.01 0.27 0.12 -0.01 15 1 -0.05 -0.09 0.11 0.02 0.07 0.00 0.26 0.09 0.01 16 1 0.05 0.09 0.11 0.02 0.07 0.00 0.26 0.09 -0.01 17 1 -0.01 -0.02 0.05 -0.14 -0.06 0.00 -0.17 -0.12 -0.01 18 1 0.01 0.02 0.05 -0.14 -0.06 0.00 -0.17 -0.12 0.01 19 1 0.02 0.03 -0.03 0.04 -0.15 -0.01 -0.23 -0.12 0.00 20 1 -0.02 -0.03 -0.03 0.04 -0.15 0.01 -0.23 -0.12 0.00 21 1 0.00 -0.01 0.00 0.27 -0.05 0.00 0.03 0.06 0.00 22 1 0.00 0.01 0.00 0.27 -0.05 0.00 0.03 0.06 0.00 10 11 12 A A A Frequencies -- 358.7458 454.1119 537.6961 Red. masses -- 3.2485 2.9143 5.0108 Frc consts -- 0.2463 0.3541 0.8536 IR Inten -- 2.3108 0.0430 2.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.07 0.08 0.00 -0.03 0.15 0.00 2 6 0.00 0.00 0.40 -0.01 -0.10 0.00 0.32 -0.31 0.00 3 6 0.00 0.00 -0.19 -0.07 0.00 0.00 0.06 0.16 0.00 4 1 0.00 0.00 -0.34 -0.07 -0.01 0.00 0.06 0.17 0.00 5 6 0.00 0.00 -0.06 0.01 0.13 0.00 -0.22 0.03 0.00 6 6 0.00 0.00 0.01 0.17 -0.13 0.00 -0.18 -0.11 0.00 7 6 0.00 0.00 0.01 0.16 -0.12 0.00 -0.01 0.06 0.00 8 6 0.00 0.00 0.00 -0.02 0.14 0.00 0.07 0.03 0.00 9 6 0.00 0.00 0.00 -0.16 0.02 0.00 0.08 -0.03 0.00 10 1 0.00 0.00 0.01 -0.01 -0.23 0.00 0.09 -0.05 0.00 11 1 0.00 0.01 -0.01 -0.34 0.00 0.01 0.07 -0.03 0.00 12 1 0.00 -0.01 -0.01 -0.34 0.00 -0.01 0.07 -0.03 0.00 13 1 0.01 0.01 -0.01 -0.08 0.12 0.01 0.12 0.03 0.00 14 1 -0.01 -0.01 -0.01 -0.08 0.12 -0.01 0.12 0.03 0.00 15 1 0.00 -0.01 0.02 0.29 -0.12 -0.01 0.04 0.04 0.01 16 1 0.00 0.01 0.02 0.29 -0.12 0.01 0.04 0.04 -0.01 17 1 -0.03 -0.06 0.06 0.29 -0.12 -0.01 -0.24 -0.10 -0.01 18 1 0.03 0.06 0.06 0.29 -0.12 0.01 -0.24 -0.10 0.01 19 1 0.01 0.01 -0.07 -0.05 0.12 0.01 -0.39 0.04 0.00 20 1 -0.01 -0.01 -0.07 -0.05 0.12 -0.01 -0.39 0.04 0.00 21 1 0.25 0.37 -0.36 -0.17 0.08 0.00 -0.17 0.12 0.03 22 1 -0.25 -0.37 -0.36 -0.17 0.08 0.00 -0.17 0.12 -0.03 13 14 15 A A A Frequencies -- 596.6827 610.9521 740.1514 Red. masses -- 1.1936 1.1978 1.0623 Frc consts -- 0.2504 0.2634 0.3429 IR Inten -- 48.5990 48.8290 4.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.13 0.07 -0.11 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.99 -0.50 0.86 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.03 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.07 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.22 -0.14 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.22 -0.14 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.33 -0.21 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.33 -0.21 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.33 -0.21 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.21 19 1 0.00 0.00 0.01 -0.03 0.01 0.00 0.05 0.25 -0.16 20 1 0.00 0.00 0.01 -0.03 0.01 0.00 -0.05 -0.25 -0.16 21 1 -0.01 -0.04 0.04 -0.02 0.01 0.00 -0.05 0.11 -0.07 22 1 0.01 0.04 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.07 16 17 18 A A A Frequencies -- 751.5621 803.8765 900.0446 Red. masses -- 1.1053 1.1888 1.2417 Frc consts -- 0.3678 0.4526 0.5927 IR Inten -- 0.0791 0.3731 0.3197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.08 2 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 6 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.06 7 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.08 8 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 10 1 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.15 11 1 -0.12 0.13 -0.09 0.20 -0.17 0.11 0.23 -0.19 0.10 12 1 0.12 -0.13 -0.09 -0.20 0.17 0.11 -0.23 0.19 0.10 13 1 0.03 0.32 -0.19 0.09 -0.26 0.14 0.26 -0.06 0.02 14 1 -0.03 -0.32 -0.19 -0.09 0.26 0.14 -0.26 0.06 0.02 15 1 0.10 0.19 -0.12 -0.15 0.17 -0.08 0.09 0.25 -0.11 16 1 -0.10 -0.19 -0.12 0.15 -0.17 -0.08 -0.09 -0.25 -0.11 17 1 -0.11 -0.12 0.07 -0.08 0.26 -0.13 -0.20 -0.17 0.08 18 1 0.11 0.12 0.07 0.08 -0.26 -0.13 0.20 0.17 0.08 19 1 0.00 -0.33 0.20 0.16 -0.16 0.08 -0.26 -0.08 0.04 20 1 0.00 0.33 0.20 -0.16 0.16 0.08 0.26 0.08 0.04 21 1 0.09 -0.22 0.12 0.10 -0.27 0.14 -0.05 0.25 -0.11 22 1 -0.09 0.22 0.12 -0.10 0.27 0.14 0.05 -0.25 -0.11 19 20 21 A A A Frequencies -- 902.6343 954.7405 1010.7424 Red. masses -- 2.0357 4.4755 1.1928 Frc consts -- 0.9772 2.4036 0.7180 IR Inten -- 1.9118 0.3633 0.1545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.24 0.30 0.00 0.00 0.00 -0.07 2 6 0.01 0.03 0.00 -0.10 -0.13 0.00 0.00 0.00 0.03 3 6 0.03 0.02 0.00 -0.21 -0.12 0.00 0.00 0.00 0.00 4 1 0.05 0.00 0.00 -0.27 -0.08 0.00 0.00 0.00 -0.03 5 6 -0.02 0.05 0.00 0.17 -0.03 0.00 0.00 0.00 0.07 6 6 -0.06 0.04 0.00 -0.02 -0.12 0.00 0.00 0.00 -0.04 7 6 -0.10 -0.15 0.00 -0.13 0.05 0.00 0.00 0.00 0.00 8 6 0.03 0.14 0.00 -0.04 0.07 0.00 0.00 0.00 0.05 9 6 0.15 0.01 0.00 0.10 -0.04 0.00 0.00 0.00 -0.05 10 1 0.50 -0.56 0.00 0.19 -0.18 0.00 0.00 0.00 0.13 11 1 -0.25 -0.05 0.04 0.01 -0.06 0.01 0.18 -0.16 0.07 12 1 -0.25 -0.05 -0.04 0.01 -0.06 -0.01 -0.18 0.16 0.07 13 1 -0.17 0.14 0.00 -0.08 0.08 0.00 0.28 0.11 -0.05 14 1 -0.17 0.14 0.00 -0.08 0.08 0.00 -0.28 -0.11 -0.05 15 1 -0.15 -0.14 -0.01 -0.18 0.05 0.00 0.35 -0.03 0.00 16 1 -0.15 -0.14 0.01 -0.18 0.05 0.00 -0.35 0.03 0.00 17 1 0.02 0.03 0.01 -0.10 -0.12 0.00 0.30 -0.12 0.04 18 1 0.02 0.03 -0.01 -0.10 -0.12 0.00 -0.30 0.12 0.04 19 1 0.06 0.04 0.00 0.06 -0.01 -0.01 0.17 0.17 -0.07 20 1 0.06 0.04 0.00 0.06 -0.01 0.01 -0.17 -0.17 -0.07 21 1 0.00 -0.07 -0.01 0.34 0.27 0.01 -0.02 -0.17 0.07 22 1 0.00 -0.07 0.01 0.34 0.27 -0.01 0.02 0.17 0.07 22 23 24 A A A Frequencies -- 1025.8059 1032.8097 1060.7875 Red. masses -- 3.3528 3.2133 2.5917 Frc consts -- 2.0787 2.0195 1.7183 IR Inten -- 0.1478 0.3673 0.9968 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.00 0.12 -0.18 0.00 -0.09 0.04 0.00 2 6 -0.04 -0.04 0.00 -0.03 0.04 0.00 0.00 0.02 0.00 3 6 -0.09 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 4 1 -0.09 -0.07 0.00 0.02 -0.05 0.00 0.03 0.02 0.00 5 6 -0.15 0.10 0.00 -0.01 0.27 0.00 0.22 0.05 0.00 6 6 -0.11 0.13 0.00 -0.09 -0.17 0.00 -0.19 -0.08 0.00 7 6 0.10 -0.13 0.00 -0.06 0.04 0.00 -0.02 -0.08 0.00 8 6 0.15 -0.10 0.00 -0.07 0.11 0.00 0.14 -0.03 0.00 9 6 -0.11 0.12 0.00 0.02 -0.13 0.00 -0.08 0.07 0.00 10 1 -0.06 0.03 0.00 -0.23 0.28 0.00 -0.10 0.09 0.00 11 1 -0.22 0.11 0.00 0.36 -0.07 -0.04 -0.09 0.08 -0.01 12 1 -0.22 0.11 0.00 0.36 -0.07 0.04 -0.09 0.08 0.01 13 1 0.16 -0.10 0.00 0.14 0.10 0.00 0.27 -0.04 0.00 14 1 0.16 -0.10 0.00 0.14 0.10 0.00 0.27 -0.04 0.00 15 1 0.09 -0.13 0.00 0.19 0.03 0.00 0.01 -0.10 0.01 16 1 0.09 -0.13 0.00 0.19 0.03 0.00 0.01 -0.10 -0.01 17 1 -0.13 0.14 0.00 0.07 -0.16 -0.01 -0.32 -0.09 0.01 18 1 -0.13 0.14 0.00 0.07 -0.16 0.01 -0.32 -0.09 -0.01 19 1 -0.18 0.11 0.00 0.02 0.25 0.02 0.39 0.05 0.00 20 1 -0.18 0.11 0.00 0.02 0.25 -0.02 0.39 0.05 0.00 21 1 0.43 -0.05 0.00 0.10 -0.14 -0.02 -0.23 0.06 -0.01 22 1 0.43 -0.04 0.00 0.10 -0.14 0.02 -0.23 0.06 0.01 25 26 27 A A A Frequencies -- 1073.7691 1143.3871 1154.6600 Red. masses -- 2.2645 2.4030 1.4016 Frc consts -- 1.5383 1.8509 1.1010 IR Inten -- 0.0898 2.7558 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.03 0.07 0.00 0.00 0.00 0.12 2 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 -0.07 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.05 5 6 0.05 0.00 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.09 6 6 -0.14 0.09 0.00 -0.01 0.14 0.00 0.00 0.00 0.07 7 6 0.21 -0.04 0.00 -0.06 -0.18 0.00 0.00 0.00 -0.05 8 6 -0.17 -0.01 0.00 0.03 0.19 0.00 0.00 0.00 0.04 9 6 0.07 -0.07 0.00 -0.05 -0.12 0.00 0.00 0.00 -0.02 10 1 0.06 -0.06 0.00 -0.32 0.33 0.00 0.00 0.00 0.05 11 1 0.10 -0.09 0.01 0.37 -0.02 -0.06 0.06 -0.06 0.02 12 1 0.10 -0.09 -0.01 0.37 -0.02 0.06 -0.06 0.06 0.02 13 1 -0.38 -0.01 0.01 0.25 0.16 0.01 0.07 0.08 -0.03 14 1 -0.38 -0.01 -0.01 0.25 0.16 -0.01 -0.07 -0.08 -0.03 15 1 0.40 -0.04 0.00 0.08 -0.17 -0.01 0.12 -0.12 0.04 16 1 0.40 -0.04 0.00 0.08 -0.17 0.01 -0.12 0.12 0.04 17 1 -0.30 0.10 0.00 0.15 0.11 0.01 0.21 0.14 -0.05 18 1 -0.30 0.10 0.00 0.15 0.11 -0.01 -0.21 -0.14 -0.05 19 1 0.13 0.01 -0.01 0.11 -0.11 -0.01 0.27 -0.21 0.06 20 1 0.13 0.01 0.01 0.11 -0.11 0.01 -0.27 0.21 0.06 21 1 0.00 0.04 0.00 0.10 0.04 0.01 0.42 0.24 -0.09 22 1 0.00 0.04 0.00 0.10 0.04 -0.01 -0.42 -0.24 -0.09 28 29 30 A A A Frequencies -- 1238.3384 1263.8938 1295.4187 Red. masses -- 1.5786 1.2753 1.2842 Frc consts -- 1.4263 1.2002 1.2697 IR Inten -- 0.0632 5.5685 0.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.06 -0.03 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 5 6 0.00 0.00 -0.04 0.07 0.01 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.08 0.07 0.01 0.00 0.00 0.00 -0.08 7 6 0.00 0.00 -0.12 0.05 -0.05 0.00 0.00 0.00 0.03 8 6 0.00 0.00 0.14 0.03 0.05 0.00 0.00 0.00 0.06 9 6 0.00 0.00 -0.10 -0.02 -0.04 0.00 0.00 0.00 -0.07 10 1 0.00 0.00 0.18 -0.10 0.10 0.00 0.00 0.00 0.12 11 1 0.20 -0.22 0.08 0.10 0.01 -0.03 0.11 -0.15 0.05 12 1 -0.20 0.22 0.08 0.10 0.01 0.03 -0.11 0.15 0.05 13 1 -0.06 0.28 -0.08 -0.11 0.05 0.01 -0.30 0.13 -0.02 14 1 0.06 -0.28 -0.08 -0.11 0.05 -0.01 0.30 -0.13 -0.02 15 1 -0.12 -0.23 0.07 -0.29 -0.02 0.00 -0.29 0.07 -0.01 16 1 0.12 0.23 0.07 -0.29 -0.02 0.00 0.29 -0.07 -0.01 17 1 -0.19 0.18 -0.05 -0.38 0.03 0.00 -0.14 -0.15 0.04 18 1 0.19 -0.18 -0.05 -0.38 0.03 0.00 0.14 0.15 0.04 19 1 -0.23 -0.07 0.02 -0.38 0.03 0.00 0.11 0.17 -0.04 20 1 0.23 0.07 0.02 -0.38 0.03 0.00 -0.11 -0.17 -0.04 21 1 -0.27 -0.02 0.01 -0.26 0.02 -0.02 0.39 -0.04 0.00 22 1 0.27 0.02 0.01 -0.26 0.02 0.02 -0.39 0.04 0.00 31 32 33 A A A Frequencies -- 1327.4858 1333.5025 1347.7519 Red. masses -- 1.3286 1.1066 1.0873 Frc consts -- 1.3795 1.1594 1.1637 IR Inten -- 0.9657 0.0777 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 2 6 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.05 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 6 6 -0.02 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.00 7 6 -0.08 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 8 6 -0.07 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.02 0.04 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 10 1 0.12 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 11 1 -0.05 -0.03 0.04 -0.07 0.08 -0.02 0.02 -0.04 0.01 12 1 -0.05 -0.03 -0.04 0.07 -0.08 -0.02 -0.02 0.04 0.01 13 1 0.30 -0.04 0.00 0.36 -0.01 0.00 -0.10 0.04 0.00 14 1 0.30 -0.04 0.00 -0.36 0.01 0.00 0.10 -0.04 0.00 15 1 0.38 -0.03 0.00 -0.11 -0.08 0.02 -0.28 0.12 -0.02 16 1 0.38 -0.03 0.00 0.11 0.08 0.02 0.28 -0.12 -0.02 17 1 0.10 0.02 0.01 -0.01 0.06 -0.01 0.57 -0.04 0.00 18 1 0.10 0.02 -0.01 0.01 -0.06 -0.01 -0.57 0.04 0.00 19 1 -0.27 -0.01 0.00 -0.41 0.11 -0.01 -0.24 -0.08 0.02 20 1 -0.27 -0.01 0.00 0.41 -0.11 -0.01 0.24 0.08 0.02 21 1 -0.37 0.06 -0.03 0.37 -0.10 0.01 -0.05 -0.01 0.00 22 1 -0.37 0.06 0.03 -0.37 0.10 0.01 0.05 0.01 0.00 34 35 36 A A A Frequencies -- 1352.8531 1381.8102 1414.1101 Red. masses -- 1.0862 1.4058 1.5013 Frc consts -- 1.1713 1.5815 1.7689 IR Inten -- 0.8012 4.5660 1.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.12 0.00 0.00 -0.09 -0.01 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 4 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 -0.03 0.00 0.14 -0.01 0.00 6 6 0.00 0.00 0.06 -0.08 0.00 0.00 -0.07 0.02 0.00 7 6 0.00 0.00 0.03 0.01 0.03 0.00 -0.06 0.02 0.00 8 6 0.00 0.00 -0.04 0.10 0.00 0.00 0.10 -0.01 0.00 9 6 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.01 -0.02 0.00 10 1 0.00 0.00 0.01 -0.11 0.12 0.00 -0.08 0.10 0.00 11 1 0.06 -0.05 0.01 0.00 0.06 -0.06 -0.03 0.06 -0.06 12 1 -0.06 0.05 0.01 0.00 0.06 0.06 -0.03 0.06 0.06 13 1 -0.40 -0.05 0.01 -0.37 0.03 0.00 -0.31 0.02 -0.01 14 1 0.40 0.05 0.01 -0.37 0.03 0.00 -0.31 0.02 0.01 15 1 0.44 0.03 -0.01 -0.05 0.01 0.01 0.21 -0.01 0.01 16 1 -0.44 -0.03 -0.01 -0.05 0.01 -0.01 0.21 -0.01 -0.01 17 1 0.02 0.10 -0.01 0.34 -0.02 0.00 0.21 -0.01 0.01 18 1 -0.02 -0.10 -0.01 0.34 -0.02 0.00 0.21 -0.01 -0.01 19 1 -0.30 0.03 0.00 0.17 -0.03 -0.01 -0.44 0.05 -0.01 20 1 0.30 -0.03 0.00 0.17 -0.03 0.01 -0.44 0.05 0.01 21 1 0.16 -0.05 0.01 -0.41 0.09 -0.04 0.26 -0.08 0.03 22 1 -0.16 0.05 0.01 -0.41 0.09 0.04 0.26 -0.08 -0.03 37 38 39 A A A Frequencies -- 1426.9836 1443.2666 1505.8430 Red. masses -- 1.6372 1.2490 1.0826 Frc consts -- 1.9642 1.5329 1.4464 IR Inten -- 0.2399 1.2465 0.8885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 6 6 -0.14 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 7 6 0.15 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 8 6 -0.10 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 6 0.03 0.00 0.00 0.12 -0.08 0.00 0.00 0.00 0.00 10 1 0.00 0.05 0.00 -0.26 0.50 0.00 0.00 0.00 0.00 11 1 -0.09 -0.02 0.01 -0.50 0.18 -0.18 0.00 0.00 0.00 12 1 -0.09 -0.02 -0.01 -0.50 0.18 0.18 0.00 0.00 0.00 13 1 0.27 -0.01 0.00 0.06 0.02 -0.01 0.00 0.03 -0.02 14 1 0.27 -0.01 0.00 0.06 0.02 0.01 0.00 0.03 0.02 15 1 -0.44 0.02 0.00 0.05 -0.03 0.01 0.00 -0.08 0.06 16 1 -0.44 0.02 -0.01 0.05 -0.03 -0.01 0.00 -0.08 -0.06 17 1 0.39 -0.03 0.00 -0.09 0.01 0.00 -0.01 0.06 -0.05 18 1 0.39 -0.03 0.00 -0.09 0.01 0.00 -0.01 0.06 0.05 19 1 -0.19 0.02 -0.01 0.04 -0.01 0.00 0.03 0.15 -0.12 20 1 -0.19 0.02 0.01 0.04 -0.01 0.00 0.03 0.15 0.12 21 1 0.03 -0.02 0.01 -0.01 0.01 0.00 -0.10 -0.51 0.42 22 1 0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.10 -0.51 -0.42 40 41 42 A A A Frequencies -- 1516.5999 1516.9551 1525.5860 Red. masses -- 1.0747 1.0702 1.0740 Frc consts -- 1.4563 1.4510 1.4728 IR Inten -- 0.0755 0.5597 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 6 6 0.00 0.06 0.00 0.01 0.01 0.00 0.01 0.00 0.00 7 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 8 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 10 1 -0.03 0.05 0.00 -0.04 0.07 0.00 0.11 -0.19 0.00 11 1 -0.02 -0.06 0.05 -0.02 -0.15 0.12 0.08 0.29 -0.22 12 1 -0.02 -0.06 -0.05 -0.02 -0.15 -0.12 0.08 0.29 0.22 13 1 -0.01 0.03 -0.02 0.01 0.40 -0.32 0.03 -0.20 0.16 14 1 -0.01 0.03 0.02 0.01 0.40 0.32 0.03 -0.20 -0.16 15 1 0.01 0.25 -0.20 -0.02 -0.30 0.24 -0.02 -0.24 0.20 16 1 0.01 0.25 0.20 -0.02 -0.30 -0.24 -0.02 -0.24 -0.20 17 1 -0.03 -0.42 0.34 -0.01 -0.06 0.05 0.00 -0.04 0.03 18 1 -0.03 -0.42 -0.34 -0.01 -0.06 -0.05 0.00 -0.04 -0.03 19 1 0.02 0.24 -0.19 0.01 0.12 -0.10 0.02 0.30 -0.25 20 1 0.02 0.24 0.19 0.01 0.12 0.10 0.02 0.30 0.25 21 1 0.00 -0.02 0.01 0.02 0.09 -0.08 0.02 0.10 -0.09 22 1 0.00 -0.02 -0.01 0.02 0.09 0.08 0.02 0.10 0.09 43 44 45 A A A Frequencies -- 1530.2808 1536.0320 1544.2607 Red. masses -- 1.0407 1.0836 1.0935 Frc consts -- 1.4359 1.5064 1.5364 IR Inten -- 5.9067 0.3983 4.1099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 6 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.05 0.00 8 6 0.00 0.00 -0.02 0.02 0.03 0.00 0.01 0.05 0.00 9 6 0.00 0.00 -0.05 0.02 0.03 0.00 0.01 0.02 0.00 10 1 0.00 0.00 0.71 -0.11 0.22 0.00 -0.07 0.15 0.00 11 1 -0.48 -0.12 0.05 -0.09 -0.32 0.25 -0.05 -0.22 0.17 12 1 0.48 0.12 0.05 -0.09 -0.32 -0.25 -0.05 -0.22 -0.17 13 1 0.02 -0.03 0.00 -0.04 -0.15 0.14 -0.04 -0.27 0.23 14 1 -0.02 0.03 0.00 -0.04 -0.15 -0.14 -0.04 -0.27 -0.23 15 1 0.03 0.00 0.00 0.01 0.05 -0.05 -0.01 -0.28 0.23 16 1 -0.03 0.00 0.00 0.01 0.05 0.05 -0.01 -0.28 -0.23 17 1 -0.01 0.00 0.00 0.01 0.24 -0.20 -0.01 -0.24 0.20 18 1 0.01 0.00 0.00 0.01 0.24 0.20 -0.01 -0.24 -0.20 19 1 0.00 0.00 0.00 0.01 0.28 -0.23 -0.01 -0.17 0.14 20 1 0.00 0.00 0.00 0.01 0.28 0.23 -0.01 -0.17 -0.14 21 1 0.00 0.00 0.00 0.01 0.09 -0.08 -0.01 -0.05 0.04 22 1 0.00 0.00 0.00 0.01 0.09 0.08 -0.01 -0.05 -0.04 46 47 48 A A A Frequencies -- 2240.0401 3013.0042 3017.2314 Red. masses -- 5.9834 1.0584 1.0589 Frc consts -- 17.6894 5.6612 5.6794 IR Inten -- 4.6669 0.7988 7.9304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.47 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.34 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.63 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.02 12 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 13 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.20 -0.28 14 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.20 0.28 15 1 0.00 0.00 0.00 -0.01 -0.22 -0.32 0.02 0.30 0.42 16 1 0.00 0.00 0.00 -0.01 -0.22 0.32 0.02 0.30 -0.42 17 1 0.00 0.00 0.00 0.02 0.33 0.47 0.01 0.18 0.26 18 1 0.00 0.00 0.00 0.02 0.33 -0.47 0.01 0.18 -0.26 19 1 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.07 20 1 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.07 21 1 -0.04 -0.02 0.01 -0.01 -0.05 -0.08 0.00 -0.03 -0.04 22 1 -0.04 -0.02 -0.01 -0.01 -0.05 0.08 0.00 -0.03 0.04 49 50 51 A A A Frequencies -- 3024.9163 3028.4662 3035.2570 Red. masses -- 1.0585 1.0602 1.1004 Frc consts -- 5.7067 5.7290 5.9728 IR Inten -- 10.4754 64.6957 0.5327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 7 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 8 6 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.00 -0.05 -0.07 0.00 0.01 0.02 12 1 0.00 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.01 0.02 13 1 0.00 -0.05 -0.06 0.02 0.35 0.49 -0.01 -0.13 -0.17 14 1 0.00 -0.05 0.06 0.02 0.35 -0.49 0.01 0.13 -0.17 15 1 0.00 -0.03 -0.04 0.01 0.15 0.21 0.02 0.30 0.39 16 1 0.00 -0.03 0.04 0.01 0.15 -0.21 -0.02 -0.30 0.39 17 1 0.00 0.04 0.05 0.00 0.12 0.17 -0.01 -0.27 -0.36 18 1 0.00 0.04 -0.05 0.00 0.12 -0.17 0.01 0.27 -0.36 19 1 -0.01 -0.08 -0.12 0.00 -0.06 -0.09 0.00 0.05 0.06 20 1 -0.01 -0.08 0.12 0.00 -0.06 0.09 0.00 -0.05 0.06 21 1 0.03 0.39 0.56 0.00 0.03 0.04 0.00 0.01 0.01 22 1 0.03 0.39 -0.55 0.00 0.03 -0.04 0.00 -0.01 0.01 52 53 54 A A A Frequencies -- 3042.3314 3046.9319 3047.9750 Red. masses -- 1.0361 1.1028 1.0595 Frc consts -- 5.6501 6.0320 5.7991 IR Inten -- 33.3965 2.4286 58.1631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 9 6 0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.43 -0.28 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 11 1 0.00 0.35 0.49 0.00 -0.05 -0.07 0.00 0.03 0.04 12 1 0.00 0.35 -0.49 0.00 0.05 -0.07 0.00 0.03 -0.04 13 1 0.00 0.02 0.02 0.01 0.27 0.36 0.00 0.02 0.03 14 1 0.00 0.02 -0.02 -0.01 -0.27 0.36 0.00 0.02 -0.03 15 1 0.00 0.04 0.05 0.00 -0.13 -0.17 0.00 0.05 0.07 16 1 0.00 0.04 -0.05 0.00 0.13 -0.17 0.00 0.05 -0.07 17 1 0.00 0.00 0.00 -0.01 -0.26 -0.34 0.00 0.06 0.09 18 1 0.00 0.00 0.00 0.01 0.26 -0.34 0.00 0.06 -0.09 19 1 0.00 -0.04 -0.06 0.01 0.12 0.16 0.03 0.39 0.55 20 1 0.00 -0.04 0.06 -0.01 -0.12 0.16 0.03 0.39 -0.55 21 1 0.00 -0.01 -0.01 0.00 -0.09 -0.11 0.01 0.08 0.11 22 1 0.00 -0.01 0.01 0.00 0.09 -0.11 0.01 0.08 -0.11 55 56 57 A A A Frequencies -- 3052.5540 3068.0226 3092.1562 Red. masses -- 1.1024 1.1057 1.1058 Frc consts -- 6.0525 6.1319 6.2296 IR Inten -- 6.1764 34.6830 69.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 6 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 8 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.02 0.03 0.00 0.11 0.14 0.00 -0.04 -0.06 12 1 0.00 -0.02 0.03 0.00 -0.11 0.14 0.00 0.04 -0.06 13 1 0.00 -0.10 -0.13 -0.02 -0.26 -0.34 0.00 0.02 0.03 14 1 0.00 0.10 -0.13 0.02 0.26 -0.34 0.00 -0.02 0.03 15 1 0.00 0.01 0.01 -0.01 -0.26 -0.35 0.00 0.07 0.09 16 1 0.00 -0.01 0.01 0.01 0.26 -0.35 0.00 -0.07 0.09 17 1 0.00 0.07 0.09 0.00 -0.14 -0.18 0.01 0.13 0.18 18 1 0.00 -0.07 0.09 0.00 0.14 -0.18 -0.01 -0.13 0.18 19 1 0.01 0.12 0.15 0.00 0.10 0.14 0.03 0.37 0.49 20 1 -0.01 -0.11 0.15 0.00 -0.10 0.14 -0.03 -0.37 0.49 21 1 -0.03 -0.39 -0.51 0.01 0.07 0.10 0.00 0.13 0.17 22 1 0.03 0.39 -0.51 -0.01 -0.07 0.10 0.00 -0.13 0.17 58 59 60 A A A Frequencies -- 3107.0149 3111.8171 3495.5422 Red. masses -- 1.1028 1.1019 1.1597 Frc consts -- 6.2726 6.2866 8.3490 IR Inten -- 72.0371 43.9332 58.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.06 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.50 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.09 -0.06 -0.07 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.72 0.45 0.00 0.00 0.00 0.00 11 1 0.00 -0.40 -0.54 -0.01 0.20 0.30 0.00 0.00 0.00 12 1 0.00 0.40 -0.54 -0.01 0.20 -0.30 0.00 0.00 0.00 13 1 0.00 -0.12 -0.15 0.00 0.04 0.05 0.00 0.00 0.00 14 1 0.00 0.12 -0.15 0.00 0.04 -0.05 0.00 0.00 0.00 15 1 -0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.01 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 110.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 170.627452 3322.697443 3426.526055 X 0.999996 -0.002869 0.000001 Y 0.002869 0.999996 0.000034 Z -0.000001 -0.000034 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50762 0.02607 0.02528 Rotational constants (GHZ): 10.57709 0.54316 0.52670 Zero-point vibrational energy 523920.7 (Joules/Mol) 125.22005 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.65 113.77 115.23 195.13 220.08 (Kelvin) 255.47 357.92 396.00 501.48 516.15 653.36 773.62 858.49 879.02 1064.91 1081.33 1156.60 1294.96 1298.69 1373.66 1454.23 1475.90 1485.98 1526.23 1544.91 1645.08 1661.30 1781.69 1818.46 1863.82 1909.95 1918.61 1939.11 1946.45 1988.11 2034.59 2053.11 2076.54 2166.57 2182.05 2182.56 2194.98 2201.73 2210.00 2221.84 3222.91 4335.04 4341.12 4352.17 4357.28 4367.05 4377.23 4383.85 4385.35 4391.94 4414.19 4448.92 4470.30 4477.21 5029.30 Zero-point correction= 0.199551 (Hartree/Particle) Thermal correction to Energy= 0.209839 Thermal correction to Enthalpy= 0.210783 Thermal correction to Gibbs Free Energy= 0.163727 Sum of electronic and zero-point Energies= -313.022665 Sum of electronic and thermal Energies= -313.012377 Sum of electronic and thermal Enthalpies= -313.011433 Sum of electronic and thermal Free Energies= -313.058489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.676 36.356 99.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.005 Rotational 0.889 2.981 29.053 Vibrational 129.898 30.394 29.979 Vibration 1 0.596 1.975 4.543 Vibration 2 0.600 1.963 3.914 Vibration 3 0.600 1.963 3.889 Vibration 4 0.613 1.918 2.865 Vibration 5 0.619 1.899 2.635 Vibration 6 0.628 1.870 2.354 Vibration 7 0.662 1.765 1.739 Vibration 8 0.677 1.719 1.563 Vibration 9 0.726 1.578 1.173 Vibration 10 0.734 1.557 1.128 Vibration 11 0.813 1.352 0.783 Vibration 12 0.893 1.167 0.570 Vibration 13 0.955 1.039 0.455 Vibration 14 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.490851D-75 -75.309050 -173.405497 Total V=0 0.300449D+17 16.477771 37.941470 Vib (Bot) 0.216628D-88 -88.664286 -204.157064 Vib (Bot) 1 0.359587D+01 0.555804 1.279786 Vib (Bot) 2 0.260487D+01 0.415787 0.957384 Vib (Bot) 3 0.257137D+01 0.410165 0.944439 Vib (Bot) 4 0.150101D+01 0.176384 0.406140 Vib (Bot) 5 0.132445D+01 0.122037 0.281000 Vib (Bot) 6 0.113211D+01 0.053890 0.124087 Vib (Bot) 7 0.785004D+00 -0.105128 -0.242066 Vib (Bot) 8 0.700278D+00 -0.154729 -0.356278 Vib (Bot) 9 0.529842D+00 -0.275853 -0.635176 Vib (Bot) 10 0.511347D+00 -0.291284 -0.670707 Vib (Bot) 11 0.376369D+00 -0.424386 -0.977185 Vib (Bot) 12 0.295297D+00 -0.529741 -1.219774 Vib (Bot) 13 0.251103D+00 -0.600148 -1.381891 Vib (Bot) 14 0.241648D+00 -0.616817 -1.420273 Vib (V=0) 0.132597D+04 3.122535 7.189903 Vib (V=0) 1 0.413047D+01 0.615999 1.418390 Vib (V=0) 2 0.315243D+01 0.498645 1.148173 Vib (V=0) 3 0.311953D+01 0.494089 1.137683 Vib (V=0) 4 0.208210D+01 0.318501 0.733377 Vib (V=0) 5 0.191569D+01 0.282325 0.650078 Vib (V=0) 6 0.173761D+01 0.239953 0.552512 Vib (V=0) 7 0.143072D+01 0.155553 0.358175 Vib (V=0) 8 0.136046D+01 0.133685 0.307822 Vib (V=0) 9 0.122851D+01 0.089380 0.205806 Vib (V=0) 10 0.121518D+01 0.084639 0.194888 Vib (V=0) 11 0.112582D+01 0.051470 0.118514 Vib (V=0) 12 0.108069D+01 0.033701 0.077599 Vib (V=0) 13 0.105951D+01 0.025106 0.057808 Vib (V=0) 14 0.105533D+01 0.023389 0.053856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.454143D+08 7.657193 17.631338 Rotational 0.498934D+06 5.698043 13.120230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028019 0.000000625 -0.000006021 2 6 -0.000009312 -0.000030759 0.000017811 3 6 0.000001916 0.000017273 -0.000008249 4 1 -0.000004509 0.000001285 0.000000498 5 6 -0.000003982 -0.000007240 -0.000002000 6 6 0.000007319 0.000003384 -0.000000601 7 6 -0.000007895 0.000009093 0.000000313 8 6 0.000008358 -0.000005967 0.000000060 9 6 -0.000010053 -0.000005781 0.000000058 10 1 -0.000000710 -0.000002050 -0.000000013 11 1 -0.000000449 0.000001832 -0.000001390 12 1 -0.000000448 0.000001769 0.000001377 13 1 0.000001803 -0.000000184 0.000002017 14 1 0.000001768 -0.000000176 -0.000002028 15 1 0.000000017 0.000002790 -0.000002524 16 1 0.000000202 0.000002936 0.000002544 17 1 -0.000000903 -0.000003002 0.000003454 18 1 -0.000001002 -0.000002950 -0.000003242 19 1 0.000002087 0.000004873 -0.000004142 20 1 0.000000835 0.000002055 0.000003763 21 1 -0.000010299 0.000007318 -0.000001192 22 1 -0.000002761 0.000002875 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030759 RMS 0.000007209 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036073 RMS 0.000004776 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00210 0.00233 0.00264 0.00307 0.00336 Eigenvalues --- 0.01292 0.03276 0.03461 0.03477 0.03775 Eigenvalues --- 0.04013 0.04021 0.04073 0.04092 0.04146 Eigenvalues --- 0.04756 0.04768 0.05059 0.05234 0.06517 Eigenvalues --- 0.07014 0.07245 0.07487 0.07569 0.09564 Eigenvalues --- 0.09972 0.10701 0.12365 0.12642 0.13314 Eigenvalues --- 0.13685 0.13869 0.15385 0.16316 0.16527 Eigenvalues --- 0.16844 0.18821 0.21499 0.23269 0.27690 Eigenvalues --- 0.28080 0.28676 0.29605 0.31287 0.32231 Eigenvalues --- 0.32325 0.32494 0.32580 0.32665 0.33051 Eigenvalues --- 0.33143 0.33312 0.33491 0.33679 0.33713 Eigenvalues --- 0.33958 0.34600 0.35835 0.41776 1.11223 Angle between quadratic step and forces= 44.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014656 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76574 0.00000 0.00000 0.00003 0.00003 2.76577 R2 2.91686 0.00000 0.00000 -0.00002 -0.00002 2.91684 R3 2.07753 -0.00001 0.00000 -0.00002 -0.00002 2.07752 R4 2.07752 0.00000 0.00000 -0.00001 -0.00001 2.07752 R5 2.28239 0.00001 0.00000 0.00001 0.00001 2.28240 R6 2.01462 0.00000 0.00000 0.00001 0.00001 2.01463 R7 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R8 2.07419 0.00001 0.00000 0.00002 0.00002 2.07421 R9 2.07420 0.00000 0.00000 0.00001 0.00001 2.07421 R10 2.89880 0.00000 0.00000 -0.00001 -0.00001 2.89878 R11 2.07920 0.00000 0.00000 0.00001 0.00001 2.07922 R12 2.07920 0.00000 0.00000 0.00001 0.00001 2.07922 R13 2.89924 0.00001 0.00000 0.00003 0.00003 2.89927 R14 2.07893 0.00000 0.00000 0.00001 0.00001 2.07894 R15 2.07893 0.00000 0.00000 0.00001 0.00001 2.07894 R16 2.89520 -0.00001 0.00000 -0.00004 -0.00004 2.89516 R17 2.07747 0.00000 0.00000 0.00000 0.00000 2.07748 R18 2.07747 0.00000 0.00000 0.00000 0.00000 2.07748 R19 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R20 2.07303 0.00000 0.00000 0.00001 0.00001 2.07303 R21 2.07303 0.00000 0.00000 0.00001 0.00001 2.07303 A1 1.97623 0.00001 0.00000 -0.00001 -0.00001 1.97621 A2 1.90877 -0.00001 0.00000 -0.00008 -0.00008 1.90869 A3 1.90871 0.00000 0.00000 -0.00002 -0.00002 1.90869 A4 1.90839 0.00001 0.00000 0.00004 0.00004 1.90844 A5 1.90840 0.00000 0.00000 0.00003 0.00003 1.90844 A6 1.84901 0.00000 0.00000 0.00004 0.00004 1.84905 A7 1.96442 0.00000 0.00000 -0.00001 -0.00001 1.96441 A8 1.90103 0.00000 0.00000 0.00003 0.00003 1.90106 A9 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A10 1.91889 0.00000 0.00000 0.00000 0.00000 1.91888 A11 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A12 1.85626 0.00000 0.00000 0.00000 0.00000 1.85626 A13 1.97726 0.00000 0.00000 0.00000 0.00000 1.97726 A14 1.90840 0.00000 0.00000 -0.00001 -0.00001 1.90839 A15 1.90840 0.00000 0.00000 -0.00001 -0.00001 1.90839 A16 1.90748 0.00000 0.00000 0.00001 0.00001 1.90749 A17 1.90748 0.00000 0.00000 0.00001 0.00001 1.90749 A18 1.85053 0.00000 0.00000 -0.00001 -0.00001 1.85053 A19 1.98134 -0.00001 0.00000 -0.00006 -0.00006 1.98128 A20 1.90764 0.00000 0.00000 0.00002 0.00002 1.90766 A21 1.90764 0.00000 0.00000 0.00002 0.00002 1.90766 A22 1.90645 0.00000 0.00000 0.00001 0.00001 1.90646 A23 1.90645 0.00000 0.00000 0.00001 0.00001 1.90646 A24 1.84971 0.00000 0.00000 0.00001 0.00001 1.84972 A25 1.97546 -0.00001 0.00000 -0.00002 -0.00002 1.97544 A26 1.90608 0.00000 0.00000 0.00001 0.00001 1.90609 A27 1.90608 0.00000 0.00000 0.00001 0.00001 1.90609 A28 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A29 1.91082 0.00000 0.00000 0.00000 0.00000 1.91082 A30 1.85038 0.00000 0.00000 0.00002 0.00002 1.85040 A31 1.94504 0.00000 0.00000 -0.00001 -0.00001 1.94503 A32 1.94036 0.00000 0.00000 0.00001 0.00001 1.94036 A33 1.94036 0.00000 0.00000 0.00001 0.00001 1.94036 A34 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A35 1.87943 0.00000 0.00000 0.00000 0.00000 1.87944 A36 1.87614 0.00000 0.00000 -0.00001 -0.00001 1.87613 A37 3.12719 -0.00004 0.00000 -0.00049 -0.00049 3.12669 A38 3.14499 0.00000 0.00000 0.00034 0.00034 3.14533 A39 3.15003 0.00000 0.00000 -0.00004 -0.00004 3.14999 A40 3.13879 0.00000 0.00000 0.00005 0.00005 3.13884 D1 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D2 -1.00893 0.00000 0.00000 0.00006 0.00006 -1.00887 D3 1.00881 0.00000 0.00000 0.00007 0.00007 1.00888 D4 1.00852 0.00000 0.00000 0.00012 0.00012 1.00864 D5 3.14122 0.00000 0.00000 0.00013 0.00013 3.14136 D6 -1.12422 0.00000 0.00000 0.00014 0.00014 -1.12408 D7 -1.00867 0.00000 0.00000 0.00003 0.00003 -1.00864 D8 1.12404 0.00000 0.00000 0.00004 0.00004 1.12408 D9 -3.14141 0.00000 0.00000 0.00005 0.00005 -3.14135 D10 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D11 -1.00954 0.00000 0.00000 0.00004 0.00004 -1.00950 D12 1.00947 0.00000 0.00000 0.00003 0.00003 1.00950 D13 1.01897 0.00000 0.00000 0.00001 0.00001 1.01898 D14 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13212 D15 -1.11312 0.00000 0.00000 0.00000 0.00000 -1.11312 D16 -1.01900 0.00000 0.00000 0.00002 0.00002 -1.01897 D17 1.11309 0.00000 0.00000 0.00003 0.00003 1.11312 D18 3.13211 0.00000 0.00000 0.00001 0.00001 3.13212 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.00858 0.00000 0.00000 -0.00002 -0.00002 -1.00860 D21 1.00859 0.00000 0.00000 0.00001 0.00001 1.00861 D22 1.00899 0.00000 0.00000 0.00000 0.00000 1.00899 D23 -3.14119 0.00000 0.00000 -0.00002 -0.00002 -3.14120 D24 -1.12401 0.00000 0.00000 0.00002 0.00002 -1.12399 D25 -1.00899 0.00000 0.00000 0.00000 0.00000 -1.00899 D26 1.12401 0.00000 0.00000 -0.00002 -0.00002 1.12399 D27 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.00813 0.00000 0.00000 -0.00001 -0.00001 -1.00814 D30 1.00813 0.00000 0.00000 0.00001 0.00001 1.00814 D31 1.00793 0.00000 0.00000 0.00001 0.00001 1.00794 D32 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D33 -1.12554 0.00000 0.00000 0.00002 0.00002 -1.12552 D34 -1.00793 0.00000 0.00000 -0.00001 -0.00001 -1.00794 D35 1.12554 0.00000 0.00000 -0.00002 -0.00002 1.12552 D36 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04477 0.00000 0.00000 0.00001 0.00001 -1.04476 D39 1.04476 0.00000 0.00000 0.00000 0.00000 1.04476 D40 1.01077 0.00000 0.00000 0.00001 0.00001 1.01078 D41 3.10760 0.00000 0.00000 0.00001 0.00001 3.10761 D42 -1.08607 0.00000 0.00000 0.00001 0.00001 -1.08605 D43 -1.01078 0.00000 0.00000 0.00000 0.00000 -1.01078 D44 1.08605 0.00000 0.00000 0.00000 0.00000 1.08605 D45 -3.10761 0.00000 0.00000 -0.00001 -0.00001 -3.10761 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.195935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4636 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2078 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0661 -DE/DX = 0.0 ! ! R7 R(5,6) 1.533 -DE/DX = 0.0 ! ! R8 R(5,19) 1.0976 -DE/DX = 0.0 ! ! R9 R(5,20) 1.0976 -DE/DX = 0.0 ! ! R10 R(6,7) 1.534 -DE/DX = 0.0 ! ! R11 R(6,17) 1.1003 -DE/DX = 0.0 ! ! R12 R(6,18) 1.1003 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5342 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1001 -DE/DX = 0.0 ! ! R15 R(7,16) 1.1001 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5321 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0994 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0994 -DE/DX = 0.0 ! ! R19 R(9,10) 1.096 -DE/DX = 0.0 ! ! R20 R(9,11) 1.097 -DE/DX = 0.0 ! ! R21 R(9,12) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.2295 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3642 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.3613 -DE/DX = 0.0 ! ! A4 A(5,1,21) 109.343 -DE/DX = 0.0 ! ! A5 A(5,1,22) 109.3435 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.9403 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5528 -DE/DX = 0.0 ! ! A8 A(1,5,19) 108.9213 -DE/DX = 0.0 ! ! A9 A(1,5,20) 108.9228 -DE/DX = 0.0 ! ! A10 A(6,5,19) 109.9441 -DE/DX = 0.0 ! ! A11 A(6,5,20) 109.9446 -DE/DX = 0.0 ! ! A12 A(19,5,20) 106.3559 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.2886 -DE/DX = 0.0 ! ! A14 A(5,6,17) 109.3434 -DE/DX = 0.0 ! ! A15 A(5,6,18) 109.3432 -DE/DX = 0.0 ! ! A16 A(7,6,17) 109.2906 -DE/DX = 0.0 ! ! A17 A(7,6,18) 109.2904 -DE/DX = 0.0 ! ! A18 A(17,6,18) 106.0277 -DE/DX = 0.0 ! ! A19 A(6,7,8) 113.5224 -DE/DX = 0.0 ! ! A20 A(6,7,15) 109.2997 -DE/DX = 0.0 ! ! A21 A(6,7,16) 109.2996 -DE/DX = 0.0 ! ! A22 A(8,7,15) 109.2314 -DE/DX = 0.0 ! ! A23 A(8,7,16) 109.2314 -DE/DX = 0.0 ! ! A24 A(15,7,16) 105.9805 -DE/DX = 0.0 ! ! A25 A(7,8,9) 113.1856 -DE/DX = 0.0 ! ! A26 A(7,8,13) 109.2105 -DE/DX = 0.0 ! ! A27 A(7,8,14) 109.2105 -DE/DX = 0.0 ! ! A28 A(9,8,13) 109.4819 -DE/DX = 0.0 ! ! A29 A(9,8,14) 109.4819 -DE/DX = 0.0 ! ! A30 A(13,8,14) 106.0189 -DE/DX = 0.0 ! ! A31 A(8,9,10) 111.4424 -DE/DX = 0.0 ! ! A32 A(8,9,11) 111.1742 -DE/DX = 0.0 ! ! A33 A(8,9,12) 111.1742 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.6835 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.6835 -DE/DX = 0.0 ! ! A36 A(11,9,12) 107.4949 -DE/DX = 0.0 ! ! A37 L(1,2,3,19,-1) 179.1746 -DE/DX = 0.0 ! ! A38 L(2,3,4,19,-1) 180.1948 -DE/DX = 0.0 ! ! A39 L(1,2,3,19,-2) 180.4832 -DE/DX = 0.0 ! ! A40 L(2,3,4,19,-2) 179.8395 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -180.0027 -DE/DX = 0.0 ! ! D2 D(2,1,5,19) -57.8075 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 57.8005 -DE/DX = 0.0 ! ! D4 D(21,1,5,6) 57.7837 -DE/DX = 0.0 ! ! D5 D(21,1,5,19) 179.9788 -DE/DX = 0.0 ! ! D6 D(21,1,5,20) -64.4131 -DE/DX = 0.0 ! ! D7 D(22,1,5,6) -57.7925 -DE/DX = 0.0 ! ! D8 D(22,1,5,19) 64.4027 -DE/DX = 0.0 ! ! D9 D(22,1,5,20) -179.9893 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -180.002 -DE/DX = 0.0 ! ! D11 D(1,5,6,17) -57.8422 -DE/DX = 0.0 ! ! D12 D(1,5,6,18) 57.8386 -DE/DX = 0.0 ! ! D13 D(19,5,6,7) 58.3825 -DE/DX = 0.0 ! ! D14 D(19,5,6,17) -179.4578 -DE/DX = 0.0 ! ! D15 D(19,5,6,18) -63.7769 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -58.3842 -DE/DX = 0.0 ! ! D17 D(20,5,6,17) 63.7756 -DE/DX = 0.0 ! ! D18 D(20,5,6,18) 179.4564 -DE/DX = 0.0 ! ! D19 D(5,6,7,8) -179.9998 -DE/DX = 0.0 ! ! D20 D(5,6,7,15) -57.7876 -DE/DX = 0.0 ! ! D21 D(5,6,7,16) 57.7882 -DE/DX = 0.0 ! ! D22 D(17,6,7,8) 57.8111 -DE/DX = 0.0 ! ! D23 D(17,6,7,15) -179.9767 -DE/DX = 0.0 ! ! D24 D(17,6,7,16) -64.401 -DE/DX = 0.0 ! ! D25 D(18,6,7,8) -57.811 -DE/DX = 0.0 ! ! D26 D(18,6,7,15) 64.4012 -DE/DX = 0.0 ! ! D27 D(18,6,7,16) 179.977 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,13) -57.7614 -DE/DX = 0.0 ! ! D30 D(6,7,8,14) 57.7614 -DE/DX = 0.0 ! ! D31 D(15,7,8,9) 57.75 -DE/DX = 0.0 ! ! D32 D(15,7,8,13) 179.9886 -DE/DX = 0.0 ! ! D33 D(15,7,8,14) -64.4886 -DE/DX = 0.0 ! ! D34 D(16,7,8,9) -57.7501 -DE/DX = 0.0 ! ! D35 D(16,7,8,13) 64.4885 -DE/DX = 0.0 ! ! D36 D(16,7,8,14) -179.9887 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 179.9997 -DE/DX = 0.0 ! ! D38 D(7,8,9,11) -59.8607 -DE/DX = 0.0 ! ! D39 D(7,8,9,12) 59.8601 -DE/DX = 0.0 ! ! D40 D(13,8,9,10) 57.9126 -DE/DX = 0.0 ! ! D41 D(13,8,9,11) 178.0522 -DE/DX = 0.0 ! ! D42 D(13,8,9,12) -62.227 -DE/DX = 0.0 ! ! D43 D(14,8,9,10) -57.9133 -DE/DX = 0.0 ! ! D44 D(14,8,9,11) 62.2263 -DE/DX = 0.0 ! ! 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0.00000206,-0.00000376,0.00001030,-0.00000732,0.00000119,0.00000276,-0 .00000287,0.00000049\\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 6 minutes 48.4 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 16:10:26 2019.