Entering Link 1 = C:\G09W\l1.exe PID= 2368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\Transition state\Boat\chair_opt_QST2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.87703 1.96217 1.72494 C 2.94471 1.05066 1.44532 C 3.10248 -0.08227 0.4685 C 1.98372 0.27478 -0.54028 C 1.44843 1.52818 0.09614 C 1.44749 2.73754 -0.46576 H 3.70051 2.76368 2.43744 H 1.97479 1.11625 1.94243 H 1.04524 1.41291 1.10427 H 1.84015 2.90224 -1.46752 H 1.05149 3.60909 0.04885 H 4.85791 1.93915 1.25356 H 2.93185 -1.06809 0.92505 H 4.09849 -0.1169 0.00774 H 2.36184 0.43734 -1.55818 H 1.23274 -0.52583 -0.60702 -------------- chair_opt_QST2 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.5905 -0.24737 -0.689 C 3.79717 -0.91232 -2.02231 C 2.70593 -1.67723 -2.07122 C 5.65419 -2.52047 0.56476 C 5.77137 -1.47697 -0.25721 C 4.71924 -0.5702 0.32019 H 3.54864 0.84375 -0.81978 H 4.62909 -0.79025 -2.71885 H 6.41804 -1.30191 -1.11938 H 4.28866 -1.02791 1.22054 H 5.17798 0.37774 0.63698 H 2.62269 -0.55142 -0.26898 H 2.5018 -2.33256 -2.9139 H 1.96979 -1.67411 -1.26939 H 4.93945 -2.52347 1.38573 H 6.26881 -3.40998 0.45413 Iteration 1 RMS(Cart)= 0.08273441 RMS(Int)= 0.30405248 Iteration 2 RMS(Cart)= 0.06544650 RMS(Int)= 0.23671158 Iteration 3 RMS(Cart)= 0.06757797 RMS(Int)= 0.17409269 Iteration 4 RMS(Cart)= 0.08052941 RMS(Int)= 0.12104244 Iteration 5 RMS(Cart)= 0.07071297 RMS(Int)= 0.08141415 Iteration 6 RMS(Cart)= 0.04560138 RMS(Int)= 0.05519405 Iteration 7 RMS(Cart)= 0.04039409 RMS(Int)= 0.03921645 Iteration 8 RMS(Cart)= 0.01615513 RMS(Int)= 0.03747155 Iteration 9 RMS(Cart)= 0.00124272 RMS(Int)= 0.03746900 Iteration 10 RMS(Cart)= 0.00004084 RMS(Int)= 0.03746899 Iteration 11 RMS(Cart)= 0.00000407 RMS(Int)= 0.03746899 Iteration 12 RMS(Cart)= 0.00000017 RMS(Int)= 0.03746899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4134 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.8236 1.5481 4.0437 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4134 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4204 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4274 3.362 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.2638 121.8702 109.7814 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.3398 121.6515 109.7418 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.2995 116.4777 106.6601 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9509 125.2867 100.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.11 118.9816 128.369 estimate D2E/DX2 ! ! A6 A(3,2,8) 123.9281 115.7271 131.6234 estimate D2E/DX2 ! ! A7 A(2,3,4) 78.6774 100.0 59.9391 estimate D2E/DX2 ! ! A8 A(2,3,13) 118.7205 112.9111 121.8702 estimate D2E/DX2 ! ! A9 A(2,3,14) 122.384 113.0431 121.6515 estimate D2E/DX2 ! ! A10 A(4,3,13) 113.9098 111.4155 121.1061 estimate D2E/DX2 ! ! A11 A(4,3,14) 103.4949 112.9151 90.7725 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.5386 106.6601 116.4777 estimate D2E/DX2 ! ! A13 A(3,4,5) 78.6774 100.0 59.9391 estimate D2E/DX2 ! ! A14 A(3,4,15) 103.4949 112.9151 90.7725 estimate D2E/DX2 ! ! A15 A(3,4,16) 113.9098 111.4155 121.1061 estimate D2E/DX2 ! ! A16 A(5,4,15) 122.384 113.0431 121.6515 estimate D2E/DX2 ! ! A17 A(5,4,16) 118.7205 112.9111 121.8702 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.5386 106.6601 116.4777 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.9509 125.2867 100.0 estimate D2E/DX2 ! ! A20 A(4,5,9) 123.9281 115.7271 131.6234 estimate D2E/DX2 ! ! A21 A(6,5,9) 124.11 118.9816 128.369 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.3398 121.6515 109.7418 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.2638 121.8702 109.7814 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.2995 116.4777 106.6601 estimate D2E/DX2 ! ! A25 A(2,1,6) 86.7944 61.038 112.6721 estimate D2E/DX2 ! ! A26 A(6,1,7) 104.8926 98.0318 108.1899 estimate D2E/DX2 ! ! A27 A(6,1,12) 107.3389 111.9558 109.6058 estimate D2E/DX2 ! ! A28 A(1,6,5) 86.7944 61.038 112.6721 estimate D2E/DX2 ! ! A29 A(1,6,10) 107.3389 111.9558 109.6058 estimate D2E/DX2 ! ! A30 A(1,6,11) 104.8926 98.0318 108.1899 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0454 179.564 -120.8238 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 30.1234 0.3842 60.0914 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -4.4277 -0.714 -3.9023 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 176.7411 -179.8938 177.0128 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -98.1743 -118.5279 -69.5018 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.6265 122.9798 -179.564 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 0.7326 1.7808 0.714 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 80.6594 60.6756 109.5384 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -30.5398 -57.8166 -0.5239 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 179.5663 -179.0157 179.7541 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 120.9092 120.4014 126.7665 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -116.5712 -119.5895 -111.3019 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 116.5712 119.5895 111.3019 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.5196 -120.0091 -121.9316 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -120.9092 -120.4014 -126.7665 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.5196 120.0091 121.9316 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 98.1743 118.5279 69.5018 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -80.6594 -60.6756 -109.5384 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -0.7326 -1.7808 -0.714 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -179.5663 179.0157 -179.7541 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.6265 -122.9798 179.564 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 30.5398 57.8166 0.5239 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 4.4277 0.714 3.9023 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0454 -179.564 120.8238 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -176.7411 179.8938 -177.0128 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -30.1234 -0.3842 -60.0914 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 103.567 98.5415 118.5279 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -75.2642 -80.6383 -60.5569 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.724 -115.0588 -122.5067 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 120.4923 122.0966 121.5559 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -120.4923 -122.0966 -121.5559 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 120.7837 122.8445 115.9374 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.724 115.0588 122.5067 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -120.7837 -122.8445 -115.9374 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -103.567 -98.5415 -118.5279 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 75.2642 80.6383 60.5569 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.603667 2.119423 1.366637 2 6 0 2.908215 0.900237 1.584504 3 6 0 3.532397 -0.187779 0.933052 4 6 0 1.491944 0.463414 -0.906805 5 6 0 1.268834 1.423431 0.106290 6 6 0 1.849489 2.679253 -0.215087 7 1 0 3.570179 2.914433 2.116375 8 1 0 1.989514 0.815273 2.168406 9 1 0 0.731444 1.216775 1.034018 10 1 0 2.319903 2.798006 -1.194769 11 1 0 1.409899 3.603868 0.168471 12 1 0 4.544972 2.087895 0.811555 13 1 0 3.435094 -1.186270 1.367583 14 1 0 4.449124 -0.072608 0.348659 15 1 0 2.039952 0.696258 -1.823668 16 1 0 0.754222 -0.330693 -1.049734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420399 0.000000 3 C 2.348671 1.413426 0.000000 4 C 3.517141 2.898837 2.823575 0.000000 5 C 2.743051 2.268572 2.898837 1.413426 0.000000 6 C 2.427427 2.743051 3.517141 2.348671 1.420399 7 H 1.093284 2.185880 3.320452 4.412049 3.399959 8 H 2.224664 1.091866 2.216462 3.135013 2.267501 9 H 3.029038 2.267501 3.135013 2.216462 1.091866 10 H 2.944372 3.416431 3.861694 2.493745 2.164939 11 H 2.907198 3.399959 4.412049 3.320452 2.185880 12 H 1.093237 2.164939 2.493745 3.861694 3.416431 13 H 3.309989 2.162907 1.093284 3.416157 3.618575 14 H 2.560483 2.201849 1.093237 3.257057 3.522942 15 H 3.827355 3.522942 3.257057 1.093237 2.201849 16 H 4.467802 3.618575 3.416157 1.093284 2.162907 6 7 8 9 10 6 C 0.000000 7 H 2.907198 0.000000 8 H 3.029038 2.628247 0.000000 9 H 2.224664 3.480223 1.740913 0.000000 10 H 1.093237 3.541245 3.918078 3.160851 0.000000 11 H 1.093284 2.989392 3.480223 2.628247 1.826456 12 H 2.944372 1.826456 3.160851 3.918078 3.079046 13 H 4.467802 4.170696 2.595611 3.632577 4.866596 14 H 3.827355 3.580471 3.185827 3.994167 3.893094 15 H 2.560483 4.773451 3.994167 3.185827 2.211613 16 H 3.309989 5.337107 3.632577 2.595611 3.501593 11 12 13 14 15 11 H 0.000000 12 H 3.541245 0.000000 13 H 5.337107 3.501593 0.000000 14 H 4.773451 2.211613 1.818435 0.000000 15 H 3.580471 3.893094 3.959093 3.333807 0.000000 16 H 4.170696 4.866596 3.709785 3.959093 1.818435 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.846974 0.846493 1.213713 2 6 0 -0.457068 0.289088 1.134286 3 6 0 -0.457068 -1.096829 1.411787 4 6 0 -0.457068 -1.096829 -1.411787 5 6 0 -0.457068 0.289088 -1.134286 6 6 0 0.846974 0.846493 -1.213713 7 1 0 0.982110 1.894375 1.494696 8 1 0 -1.351019 0.857786 0.870457 9 1 0 -1.351019 0.857786 -0.870457 10 1 0 1.667827 0.202120 -1.539523 11 1 0 0.982110 1.894375 -1.494696 12 1 0 1.667827 0.202120 1.539523 13 1 0 -1.350967 -1.543898 1.854893 14 1 0 0.455014 -1.642897 1.666904 15 1 0 0.455014 -1.642897 -1.666904 16 1 0 -1.350967 -1.543898 -1.854893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077617 3.1777544 2.2414747 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1949474230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.486307064 A.U. after 13 cycles Convg = 0.5940D-08 -V/T = 2.0040 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18290 -11.18208 -11.18175 -11.18036 -11.16655 Alpha occ. eigenvalues -- -11.16594 -1.08506 -1.03604 -0.89996 -0.86931 Alpha occ. eigenvalues -- -0.79110 -0.73078 -0.65136 -0.62128 -0.58616 Alpha occ. eigenvalues -- -0.56444 -0.54452 -0.50639 -0.49832 -0.48824 Alpha occ. eigenvalues -- -0.47186 -0.29136 -0.24425 Alpha virt. eigenvalues -- 0.09609 0.13271 0.24937 0.28620 0.29133 Alpha virt. eigenvalues -- 0.32162 0.32850 0.34246 0.34347 0.36163 Alpha virt. eigenvalues -- 0.37952 0.40317 0.44491 0.49584 0.54440 Alpha virt. eigenvalues -- 0.55723 0.60204 0.85497 0.87360 0.97662 Alpha virt. eigenvalues -- 0.99079 0.99969 1.00806 1.00824 1.03570 Alpha virt. eigenvalues -- 1.05241 1.07792 1.12145 1.14945 1.19628 Alpha virt. eigenvalues -- 1.22086 1.24861 1.25398 1.29344 1.30988 Alpha virt. eigenvalues -- 1.34127 1.34451 1.36315 1.36479 1.37795 Alpha virt. eigenvalues -- 1.42760 1.43120 1.49288 1.62057 1.66988 Alpha virt. eigenvalues -- 1.75268 1.80188 1.94720 1.98911 2.37676 Alpha virt. eigenvalues -- 2.87213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308579 0.367209 -0.132163 -0.003984 -0.036598 0.116015 2 C 0.367209 5.529997 0.494455 -0.021513 -0.215167 -0.036598 3 C -0.132163 0.494455 5.248701 0.018579 -0.021513 -0.003984 4 C -0.003984 -0.021513 0.018579 5.248701 0.494455 -0.132163 5 C -0.036598 -0.215167 -0.021513 0.494455 5.529997 0.367209 6 C 0.116015 -0.036598 -0.003984 -0.132163 0.367209 5.308579 7 H 0.384633 -0.046699 0.003181 -0.000005 0.000225 -0.002113 8 H -0.030985 0.403996 -0.026017 -0.000128 -0.011807 0.000483 9 H 0.000483 -0.011807 -0.000128 -0.026017 0.403996 -0.030985 10 H -0.002416 0.000720 0.000122 -0.002104 -0.051999 0.398495 11 H -0.002113 0.000225 -0.000005 0.003181 -0.046699 0.384633 12 H 0.398495 -0.051999 -0.002104 0.000122 0.000720 -0.002416 13 H 0.004025 -0.049446 0.383834 0.000251 0.000061 -0.000044 14 H -0.002309 -0.047670 0.397093 -0.000504 0.000486 0.000219 15 H 0.000219 0.000486 -0.000504 0.397093 -0.047670 -0.002309 16 H -0.000044 0.000061 0.000251 0.383834 -0.049446 0.004025 7 8 9 10 11 12 1 C 0.384633 -0.030985 0.000483 -0.002416 -0.002113 0.398495 2 C -0.046699 0.403996 -0.011807 0.000720 0.000225 -0.051999 3 C 0.003181 -0.026017 -0.000128 0.000122 -0.000005 -0.002104 4 C -0.000005 -0.000128 -0.026017 -0.002104 0.003181 0.000122 5 C 0.000225 -0.011807 0.403996 -0.051999 -0.046699 0.000720 6 C -0.002113 0.000483 -0.030985 0.398495 0.384633 -0.002416 7 H 0.482796 -0.001063 0.000022 -0.000016 0.000036 -0.026270 8 H -0.001063 0.431042 -0.000810 0.000002 0.000022 0.001365 9 H 0.000022 -0.000810 0.431042 0.001365 -0.001063 0.000002 10 H -0.000016 0.000002 0.001365 0.469111 -0.026270 0.000011 11 H 0.000036 0.000022 -0.001063 -0.026270 0.482796 -0.000016 12 H -0.026270 0.001365 0.000002 0.000011 -0.000016 0.469111 13 H -0.000088 -0.001409 0.000010 0.000001 0.000000 0.000160 14 H 0.000114 0.001253 0.000000 -0.000010 0.000001 0.001293 15 H 0.000001 0.000000 0.001253 0.001293 0.000114 -0.000010 16 H 0.000000 0.000010 -0.001409 0.000160 -0.000088 0.000001 13 14 15 16 1 C 0.004025 -0.002309 0.000219 -0.000044 2 C -0.049446 -0.047670 0.000486 0.000061 3 C 0.383834 0.397093 -0.000504 0.000251 4 C 0.000251 -0.000504 0.397093 0.383834 5 C 0.000061 0.000486 -0.047670 -0.049446 6 C -0.000044 0.000219 -0.002309 0.004025 7 H -0.000088 0.000114 0.000001 0.000000 8 H -0.001409 0.001253 0.000000 0.000010 9 H 0.000010 0.000000 0.001253 -0.001409 10 H 0.000001 -0.000010 0.001293 0.000160 11 H 0.000000 0.000001 0.000114 -0.000088 12 H 0.000160 0.001293 -0.000010 0.000001 13 H 0.497410 -0.029568 -0.000006 -0.000002 14 H -0.029568 0.480138 0.000014 -0.000006 15 H -0.000006 0.000014 0.480138 -0.029568 16 H -0.000002 -0.000006 -0.029568 0.497410 Mulliken atomic charges: 1 1 C -0.369046 2 C -0.316250 3 C -0.359798 4 C -0.359798 5 C -0.316250 6 C -0.369046 7 H 0.205249 8 H 0.234045 9 H 0.234045 10 H 0.211534 11 H 0.205249 12 H 0.211534 13 H 0.194811 14 H 0.199455 15 H 0.199455 16 H 0.194811 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047737 2 C -0.082205 3 C 0.034468 4 C 0.034468 5 C -0.082205 6 C 0.047737 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 629.0114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0623 Y= 0.5300 Z= 0.0000 Tot= 0.5337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7847 YY= -37.7687 ZZ= -41.5945 XY= -1.6728 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9312 YY= 0.9473 ZZ= -2.8785 XY= -1.6728 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6915 YYY= 3.5530 ZZZ= 0.0000 XYY= 0.9745 XXY= -0.1874 XXZ= 0.0000 XZZ= 3.9395 YZZ= -3.9091 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8611 YYYY= -243.4130 ZZZZ= -489.1394 XXXY= -50.2578 XXXZ= 0.0000 YYYX= -46.5155 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1757 XXZZ= -94.7260 YYZZ= -103.6239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.3841 N-N= 2.221949474230D+02 E-N=-9.820544790597D+02 KE= 2.305719620732D+02 Symmetry A' KE= 1.151733381635D+02 Symmetry A" KE= 1.153986239097D+02 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 -0.033653007 0.025198245 -0.006199624 2 6 0.107373196 -0.051057577 -0.007287633 3 6 -0.020212541 0.014180127 0.058029497 4 6 -0.049025203 0.023375436 0.032049395 5 6 -0.014927484 -0.012026384 -0.117564984 6 6 0.015733413 0.009437001 0.038331638 7 1 -0.008255467 -0.005923027 -0.013138094 8 1 0.030329664 -0.002813396 0.002707393 9 1 -0.004835434 0.008409237 -0.029000638 10 1 -0.003963707 -0.004728141 0.015674629 11 1 0.010765588 -0.011993430 0.004013009 12 1 -0.016161650 -0.000835274 0.004675861 13 1 -0.015690882 0.005595184 -0.019570956 14 1 -0.015682857 0.006704936 0.006072777 15 1 -0.002787213 0.002589404 0.017700656 16 1 0.020993581 -0.006112341 0.013507072 ------------------------------------------------------------------- Cartesian Forces: Max 0.117564984 RMS 0.030587990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071208429 RMS 0.021693527 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00657 0.01802 0.01866 0.01867 0.03316 Eigenvalues --- 0.03815 0.03925 0.03990 0.04536 0.04819 Eigenvalues --- 0.04831 0.05648 0.05705 0.06061 0.07121 Eigenvalues --- 0.07569 0.07679 0.07824 0.08108 0.08504 Eigenvalues --- 0.08542 0.11065 0.11240 0.12370 0.15774 Eigenvalues --- 0.15992 0.16007 0.21641 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38893 0.40673 Eigenvalues --- 0.42158 0.431331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D36 D37 D18 1 0.23857 0.23326 0.23326 0.22795 0.21951 D38 D33 D34 D35 D19 1 0.21772 0.21772 0.21241 0.21241 0.21148 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04580 0.04580 0.03692 0.04536 2 R2 0.00343 0.00343 0.00000 0.01802 3 R3 0.00252 0.00252 0.00000 0.01866 4 R4 -0.04660 -0.04660 -0.00855 0.01867 5 R5 0.00000 0.00000 0.01043 0.03316 6 R6 0.67079 0.67079 0.00000 0.03815 7 R7 -0.00343 -0.00343 0.02867 0.03925 8 R8 -0.00252 -0.00252 0.00000 0.03990 9 R9 -0.04660 -0.04660 0.00000 0.00657 10 R10 -0.00252 -0.00252 0.01446 0.04819 11 R11 -0.00343 -0.00343 0.00000 0.04831 12 R12 0.04580 0.04580 0.00000 0.05648 13 R13 0.00000 0.00000 -0.00992 0.05705 14 R14 0.00252 0.00252 0.00412 0.06061 15 R15 0.00343 0.00343 0.00000 0.07121 16 R16 -0.48909 -0.48909 0.00206 0.07569 17 A1 -0.03288 -0.03288 -0.00203 0.07679 18 A2 -0.02431 -0.02431 0.00000 0.07824 19 A3 -0.02255 -0.02255 0.00782 0.08108 20 A4 -0.06377 -0.06377 0.00000 0.08504 21 A5 0.02402 0.02402 0.00022 0.08542 22 A6 0.03974 0.03974 0.00000 0.11065 23 A7 -0.09714 -0.09714 -0.03169 0.11240 24 A8 0.01861 0.01861 0.00000 0.12370 25 A9 0.02293 0.02293 0.00000 0.15774 26 A10 0.02023 0.02023 -0.00187 0.15992 27 A11 -0.04860 -0.04860 0.00000 0.16007 28 A12 0.02201 0.02201 0.06596 0.21641 29 A13 -0.09714 -0.09714 0.00079 0.34434 30 A14 -0.04860 -0.04860 0.00000 0.34436 31 A15 0.02023 0.02023 -0.01228 0.34436 32 A16 0.02293 0.02293 0.00000 0.34436 33 A17 0.01861 0.01861 -0.00014 0.34441 34 A18 0.02201 0.02201 0.00000 0.34441 35 A19 -0.06377 -0.06377 -0.01598 0.34441 36 A20 0.03974 0.03974 0.00000 0.34441 37 A21 0.02402 0.02402 -0.01632 0.34598 38 A22 -0.02431 -0.02431 -0.00425 0.34598 39 A23 -0.03288 -0.03288 0.00000 0.38893 40 A24 -0.02255 -0.02255 0.00000 0.40673 41 A25 0.12583 0.12583 0.00475 0.42158 42 A26 0.02810 0.02810 -0.05043 0.43133 43 A27 -0.01157 -0.01157 0.000001000.00000 44 A28 0.12583 0.12583 0.000001000.00000 45 A29 -0.01157 -0.01157 0.000001000.00000 46 A30 0.02810 0.02810 0.000001000.00000 47 D1 0.14557 0.14557 0.000001000.00000 48 D2 0.14586 0.14586 0.000001000.00000 49 D3 -0.01097 -0.01097 0.000001000.00000 50 D4 -0.01068 -0.01068 0.000001000.00000 51 D5 0.11381 0.11381 0.000001000.00000 52 D6 0.14033 0.14033 0.000001000.00000 53 D7 -0.00564 -0.00564 0.000001000.00000 54 D8 0.11331 0.11331 0.000001000.00000 55 D9 0.13983 0.13983 0.000001000.00000 56 D10 -0.00615 -0.00615 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01250 0.01250 0.000001000.00000 59 D13 0.01811 0.01811 0.000001000.00000 60 D14 -0.01811 -0.01811 0.000001000.00000 61 D15 -0.00561 -0.00561 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01250 -0.01250 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00561 0.00561 0.000001000.00000 66 D20 -0.11381 -0.11381 0.000001000.00000 67 D21 -0.11331 -0.11331 0.000001000.00000 68 D22 0.00564 0.00564 0.000001000.00000 69 D23 0.00615 0.00615 0.000001000.00000 70 D24 -0.14033 -0.14033 0.000001000.00000 71 D25 -0.13983 -0.13983 0.000001000.00000 72 D26 0.01097 0.01097 0.000001000.00000 73 D27 -0.14557 -0.14557 0.000001000.00000 74 D28 0.01068 0.01068 0.000001000.00000 75 D29 -0.14586 -0.14586 0.000001000.00000 76 D30 0.04206 0.04206 0.000001000.00000 77 D31 0.04235 0.04235 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01410 -0.01410 0.000001000.00000 80 D34 0.00310 0.00310 0.000001000.00000 81 D35 -0.00310 -0.00310 0.000001000.00000 82 D36 -0.01720 -0.01720 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01410 0.01410 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01720 0.01720 0.000001000.00000 87 D41 -0.04206 -0.04206 0.000001000.00000 88 D42 -0.04235 -0.04235 0.000001000.00000 RFO step: Lambda0=6.600602883D-02 Lambda=-4.60816130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.03637921 RMS(Int)= 0.00066155 Iteration 2 RMS(Cart)= 0.00091263 RMS(Int)= 0.00034584 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00034584 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68417 -0.01038 0.00000 -0.01522 -0.01526 2.66891 R2 2.06601 -0.01306 0.00000 -0.00369 -0.00369 2.06231 R3 2.06592 -0.01627 0.00000 -0.00408 -0.00408 2.06184 R4 2.67099 -0.07121 0.00000 0.00180 0.00189 2.67288 R5 2.06333 -0.02385 0.00000 -0.00488 -0.00488 2.05845 R6 5.33578 0.03830 0.00000 -0.17951 -0.18006 5.15572 R7 2.06601 -0.01149 0.00000 -0.00135 -0.00135 2.06466 R8 2.06592 -0.01569 0.00000 -0.00248 -0.00248 2.06344 R9 2.67099 -0.07121 0.00000 0.00180 0.00189 2.67288 R10 2.06592 -0.01569 0.00000 -0.00248 -0.00248 2.06344 R11 2.06601 -0.01149 0.00000 -0.00135 -0.00135 2.06466 R12 2.68417 -0.01038 0.00000 -0.01522 -0.01526 2.66891 R13 2.06333 -0.02385 0.00000 -0.00488 -0.00488 2.05845 R14 2.06592 -0.01627 0.00000 -0.00408 -0.00408 2.06184 R15 2.06601 -0.01306 0.00000 -0.00369 -0.00369 2.06231 R16 4.58717 0.00051 0.00000 0.15922 0.15977 4.74694 A1 2.09900 -0.00455 0.00000 0.00887 0.00852 2.10752 A2 2.06542 -0.00649 0.00000 0.00482 0.00457 2.06999 A3 1.97745 0.00803 0.00000 0.00909 0.00881 1.98626 A4 1.95391 0.06771 0.00000 0.03786 0.03798 1.99189 A5 2.16613 -0.03261 0.00000 -0.01612 -0.01623 2.14989 A6 2.16295 -0.03539 0.00000 -0.02193 -0.02200 2.14096 A7 1.37318 0.02176 0.00000 0.04318 0.04304 1.41622 A8 2.07206 0.00035 0.00000 -0.00357 -0.00364 2.06842 A9 2.13600 -0.00817 0.00000 -0.01122 -0.01175 2.12425 A10 1.98810 -0.00533 0.00000 -0.01074 -0.01022 1.97788 A11 1.80633 -0.02315 0.00000 0.00432 0.00411 1.81043 A12 1.96417 0.01024 0.00000 -0.00403 -0.00425 1.95992 A13 1.37318 0.02176 0.00000 0.04318 0.04304 1.41622 A14 1.80633 -0.02315 0.00000 0.00432 0.00411 1.81043 A15 1.98810 -0.00533 0.00000 -0.01074 -0.01022 1.97788 A16 2.13600 -0.00817 0.00000 -0.01122 -0.01175 2.12425 A17 2.07206 0.00035 0.00000 -0.00357 -0.00364 2.06842 A18 1.96417 0.01024 0.00000 -0.00403 -0.00425 1.95992 A19 1.95391 0.06771 0.00000 0.03786 0.03798 1.99189 A20 2.16295 -0.03539 0.00000 -0.02193 -0.02200 2.14096 A21 2.16613 -0.03261 0.00000 -0.01612 -0.01623 2.14989 A22 2.06542 -0.00649 0.00000 0.00482 0.00457 2.06999 A23 2.09900 -0.00455 0.00000 0.00887 0.00852 2.10752 A24 1.97745 0.00803 0.00000 0.00909 0.00881 1.98626 A25 1.51485 0.03332 0.00000 -0.02145 -0.02174 1.49311 A26 1.83072 -0.00445 0.00000 -0.01279 -0.01304 1.81768 A27 1.87342 -0.02494 0.00000 -0.00677 -0.00619 1.86723 A28 1.51485 0.03332 0.00000 -0.02145 -0.02174 1.49311 A29 1.87342 -0.02494 0.00000 -0.00677 -0.00619 1.86723 A30 1.83072 -0.00445 0.00000 -0.01279 -0.01304 1.81768 D1 -2.63624 -0.01347 0.00000 -0.05859 -0.05859 -2.69483 D2 0.52575 0.00194 0.00000 -0.04781 -0.04773 0.47802 D3 -0.07728 -0.01653 0.00000 -0.01303 -0.01276 -0.09003 D4 3.08471 -0.00112 0.00000 -0.00225 -0.00190 3.08282 D5 -1.71346 0.02882 0.00000 -0.01482 -0.01382 -1.72729 D6 2.62893 0.02380 0.00000 -0.02461 -0.02432 2.60461 D7 0.01279 0.01544 0.00000 0.01783 0.01791 0.03069 D8 1.40777 0.01348 0.00000 -0.02550 -0.02454 1.38323 D9 -0.53302 0.00846 0.00000 -0.03529 -0.03504 -0.56806 D10 3.13402 0.00010 0.00000 0.00716 0.00718 3.14121 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11026 -0.00288 0.00000 -0.00506 -0.00480 2.10546 D13 -2.03455 -0.00900 0.00000 -0.01319 -0.01301 -2.04757 D14 2.03455 0.00900 0.00000 0.01319 0.01301 2.04757 D15 -2.13837 0.00612 0.00000 0.00813 0.00821 -2.13016 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.11026 0.00288 0.00000 0.00506 0.00480 -2.10546 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13837 -0.00612 0.00000 -0.00813 -0.00821 2.13016 D20 1.71346 -0.02882 0.00000 0.01482 0.01382 1.72729 D21 -1.40777 -0.01348 0.00000 0.02550 0.02454 -1.38323 D22 -0.01279 -0.01544 0.00000 -0.01783 -0.01791 -0.03069 D23 -3.13402 -0.00010 0.00000 -0.00716 -0.00718 -3.14121 D24 -2.62893 -0.02380 0.00000 0.02461 0.02432 -2.60461 D25 0.53302 -0.00846 0.00000 0.03529 0.03504 0.56806 D26 0.07728 0.01653 0.00000 0.01303 0.01276 0.09003 D27 2.63624 0.01347 0.00000 0.05859 0.05859 2.69483 D28 -3.08471 0.00112 0.00000 0.00225 0.00190 -3.08282 D29 -0.52575 -0.00194 0.00000 0.04781 0.04773 -0.47802 D30 1.80759 -0.02748 0.00000 -0.03198 -0.03127 1.77632 D31 -1.31361 -0.01207 0.00000 -0.02120 -0.02041 -1.33402 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07212 -0.00133 0.00000 0.00263 0.00263 -2.06950 D34 2.10299 0.00405 0.00000 0.00213 0.00217 2.10516 D35 -2.10299 -0.00405 0.00000 -0.00213 -0.00217 -2.10516 D36 2.10807 -0.00538 0.00000 0.00050 0.00046 2.10853 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07212 0.00133 0.00000 -0.00263 -0.00263 2.06950 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10807 0.00538 0.00000 -0.00050 -0.00046 -2.10853 D41 -1.80759 0.02748 0.00000 0.03198 0.03127 -1.77632 D42 1.31361 0.01207 0.00000 0.02120 0.02041 1.33402 Item Value Threshold Converged? Maximum Force 0.071208 0.000450 NO RMS Force 0.021694 0.000300 NO Maximum Displacement 0.092961 0.001800 NO RMS Displacement 0.036101 0.001200 NO Predicted change in Energy=-1.820985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.631294 2.120779 1.401352 2 6 0 2.930648 0.907707 1.580823 3 6 0 3.496853 -0.193572 0.897307 4 6 0 1.525257 0.435646 -0.880462 5 6 0 1.273793 1.436478 0.086853 6 6 0 1.816021 2.700108 -0.235463 7 1 0 3.577414 2.912433 2.150604 8 1 0 2.016699 0.828431 2.168152 9 1 0 0.734861 1.237518 1.012331 10 1 0 2.293472 2.831005 -1.207756 11 1 0 1.376675 3.614780 0.166219 12 1 0 4.569377 2.104670 0.844406 13 1 0 3.385901 -1.189973 1.331572 14 1 0 4.413835 -0.096316 0.312510 15 1 0 2.067662 0.652445 -1.803012 16 1 0 0.789087 -0.361222 -1.009950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412324 0.000000 3 C 2.372416 1.414425 0.000000 4 C 3.532951 2.873307 2.728291 0.000000 5 C 2.784599 2.292753 2.873307 1.414425 0.000000 6 C 2.511971 2.784599 3.532951 2.372416 1.412324 7 H 1.091329 2.182174 3.350300 4.419636 3.426979 8 H 2.205689 1.089286 2.202361 3.112852 2.292038 9 H 3.053001 2.292038 3.112852 2.202361 1.089286 10 H 3.016891 3.446918 3.876529 2.536734 2.158811 11 H 2.973365 3.426979 4.419636 3.350300 2.182174 12 H 1.091077 2.158811 2.536734 3.876529 3.446918 13 H 3.320567 2.160935 1.092571 3.316282 3.592850 14 H 2.591034 2.194658 1.091926 3.170182 3.501463 15 H 3.856021 3.501463 3.170182 1.091926 2.194658 16 H 4.478040 3.592850 3.316282 1.092571 2.160935 6 7 8 9 10 6 C 0.000000 7 H 2.973365 0.000000 8 H 3.053001 2.603691 0.000000 9 H 2.205689 3.490145 1.773805 0.000000 10 H 1.091077 3.596348 3.934929 3.145991 0.000000 11 H 1.091329 3.045378 3.490145 2.603691 1.828285 12 H 3.016891 1.828285 3.145991 3.934929 3.149393 13 H 4.478040 4.187747 2.578475 3.608689 4.879534 14 H 3.856021 3.623639 3.169357 3.975388 3.921270 15 H 2.591034 4.797705 3.975388 3.169357 2.269679 16 H 3.320567 5.336730 3.608689 2.578475 3.534489 11 12 13 14 15 11 H 0.000000 12 H 3.596348 0.000000 13 H 5.336730 3.534489 0.000000 14 H 4.797705 2.269679 1.814172 0.000000 15 H 3.623639 3.921270 3.867541 3.246630 0.000000 16 H 4.187747 4.879534 3.593465 3.867541 1.814172 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.827674 0.878644 1.255986 2 6 0 -0.445522 0.277296 1.146377 3 6 0 -0.445522 -1.120264 1.364145 4 6 0 -0.445522 -1.120264 -1.364145 5 6 0 -0.445522 0.277296 -1.146377 6 6 0 0.827674 0.878644 -1.255986 7 1 0 0.926062 1.932298 1.522689 8 1 0 -1.346415 0.831920 0.886902 9 1 0 -1.346415 0.831920 -0.886902 10 1 0 1.670325 0.263168 -1.574696 11 1 0 0.926062 1.932298 -1.522689 12 1 0 1.670325 0.263168 1.574696 13 1 0 -1.336921 -1.580682 1.796733 14 1 0 0.467167 -1.660758 1.623315 15 1 0 0.467167 -1.660758 -1.623315 16 1 0 -1.336921 -1.580682 -1.796733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5464900 3.1965827 2.2230774 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8615662662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.492126581 A.U. after 13 cycles Convg = 0.2179D-08 -V/T = 2.0039 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 -0.026667410 0.003843723 0.005042363 2 6 0.100346253 -0.030422427 -0.001704652 3 6 -0.018042891 0.011956266 0.042770305 4 6 -0.035492339 0.017525104 0.027036306 5 6 -0.012994831 0.005749389 -0.103903221 6 6 -0.002282335 -0.003938560 0.027030151 7 1 -0.009251743 -0.004447617 -0.013827340 8 1 0.026645344 -0.002742067 0.002914443 9 1 -0.004842909 0.007307134 -0.025478213 10 1 -0.002395646 -0.004426074 0.014174584 11 1 0.011950763 -0.011214211 0.005290756 12 1 -0.014717964 -0.000493514 0.003063668 13 1 -0.015613072 0.006387616 -0.017998469 14 1 -0.014314082 0.006859375 0.005333655 15 1 -0.002100488 0.002961514 0.016346536 16 1 0.019773349 -0.004905650 0.013909127 ------------------------------------------------------------------- Cartesian Forces: Max 0.103903221 RMS 0.025968459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057659685 RMS 0.018986028 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.06527 0.00655 0.01811 0.01868 0.01887 Eigenvalues --- 0.02969 0.03746 0.04059 0.04086 0.05028 Eigenvalues --- 0.05063 0.05516 0.05533 0.06073 0.07183 Eigenvalues --- 0.07483 0.07754 0.07797 0.08031 0.08423 Eigenvalues --- 0.08478 0.10871 0.11104 0.12360 0.15933 Eigenvalues --- 0.15985 0.16083 0.22212 0.34413 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34451 0.34598 0.34612 0.38373 0.38970 Eigenvalues --- 0.40650 0.432451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D2 D29 D27 1 0.67439 -0.49121 0.14532 -0.14532 -0.14450 D1 D24 D6 D25 D9 1 0.14450 -0.13988 0.13988 -0.13877 0.13877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04602 0.04602 0.02076 -0.06527 2 R2 0.00331 0.00331 0.00000 0.00655 3 R3 0.00237 0.00237 0.00000 0.01811 4 R4 -0.04742 -0.04742 0.00000 0.01868 5 R5 -0.00022 -0.00022 -0.00733 0.01887 6 R6 0.67439 0.67439 0.01672 0.02969 7 R7 -0.00354 -0.00354 0.00000 0.03746 8 R8 -0.00267 -0.00267 0.00000 0.04059 9 R9 -0.04742 -0.04742 0.02384 0.04086 10 R10 -0.00267 -0.00267 0.01154 0.05028 11 R11 -0.00354 -0.00354 0.00000 0.05063 12 R12 0.04602 0.04602 0.00000 0.05516 13 R13 -0.00022 -0.00022 -0.00837 0.05533 14 R14 0.00237 0.00237 0.00073 0.06073 15 R15 0.00331 0.00331 0.00000 0.07183 16 R16 -0.49121 -0.49121 -0.00379 0.07483 17 A1 -0.02975 -0.02975 0.00000 0.07754 18 A2 -0.02234 -0.02234 -0.00203 0.07797 19 A3 -0.02108 -0.02108 0.00710 0.08031 20 A4 -0.06294 -0.06294 0.00104 0.08423 21 A5 0.02379 0.02379 0.00000 0.08478 22 A6 0.03910 0.03910 0.00000 0.10871 23 A7 -0.09697 -0.09697 -0.02902 0.11104 24 A8 0.01966 0.01966 0.00000 0.12360 25 A9 0.02669 0.02669 0.00000 0.15933 26 A10 0.01743 0.01743 0.00116 0.15985 27 A11 -0.04771 -0.04771 0.00000 0.16083 28 A12 0.02304 0.02304 0.05583 0.22212 29 A13 -0.09697 -0.09697 -0.00954 0.34413 30 A14 -0.04771 -0.04771 -0.00025 0.34434 31 A15 0.01743 0.01743 0.00000 0.34436 32 A16 0.02669 0.02669 0.00000 0.34436 33 A17 0.01966 0.01966 -0.00025 0.34441 34 A18 0.02304 0.02304 0.00000 0.34441 35 A19 -0.06294 -0.06294 0.00000 0.34441 36 A20 0.03910 0.03910 -0.01359 0.34451 37 A21 0.02379 0.02379 0.00000 0.34598 38 A22 -0.02234 -0.02234 -0.01726 0.34612 39 A23 -0.02975 -0.02975 0.00301 0.38373 40 A24 -0.02108 -0.02108 0.00000 0.38970 41 A25 0.12687 0.12687 0.00000 0.40650 42 A26 0.02967 0.02967 -0.04587 0.43245 43 A27 -0.01525 -0.01525 0.000001000.00000 44 A28 0.12687 0.12687 0.000001000.00000 45 A29 -0.01525 -0.01525 0.000001000.00000 46 A30 0.02967 0.02967 0.000001000.00000 47 D1 0.14450 0.14450 0.000001000.00000 48 D2 0.14532 0.14532 0.000001000.00000 49 D3 -0.01341 -0.01341 0.000001000.00000 50 D4 -0.01259 -0.01259 0.000001000.00000 51 D5 0.11002 0.11002 0.000001000.00000 52 D6 0.13988 0.13988 0.000001000.00000 53 D7 -0.00532 -0.00532 0.000001000.00000 54 D8 0.10891 0.10891 0.000001000.00000 55 D9 0.13877 0.13877 0.000001000.00000 56 D10 -0.00644 -0.00644 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01064 0.01064 0.000001000.00000 59 D13 0.01700 0.01700 0.000001000.00000 60 D14 -0.01700 -0.01700 0.000001000.00000 61 D15 -0.00636 -0.00636 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01064 -0.01064 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00636 0.00636 0.000001000.00000 66 D20 -0.11002 -0.11002 0.000001000.00000 67 D21 -0.10891 -0.10891 0.000001000.00000 68 D22 0.00532 0.00532 0.000001000.00000 69 D23 0.00644 0.00644 0.000001000.00000 70 D24 -0.13988 -0.13988 0.000001000.00000 71 D25 -0.13877 -0.13877 0.000001000.00000 72 D26 0.01341 0.01341 0.000001000.00000 73 D27 -0.14450 -0.14450 0.000001000.00000 74 D28 0.01259 0.01259 0.000001000.00000 75 D29 -0.14532 -0.14532 0.000001000.00000 76 D30 0.03658 0.03658 0.000001000.00000 77 D31 0.03741 0.03741 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01413 -0.01413 0.000001000.00000 80 D34 0.00232 0.00232 0.000001000.00000 81 D35 -0.00232 -0.00232 0.000001000.00000 82 D36 -0.01645 -0.01645 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01413 0.01413 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01645 0.01645 0.000001000.00000 87 D41 -0.03658 -0.03658 0.000001000.00000 88 D42 -0.03741 -0.03741 0.000001000.00000 RFO step: Lambda0=6.041353611D-03 Lambda=-3.85974172D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04502298 RMS(Int)= 0.00138943 Iteration 2 RMS(Cart)= 0.00166325 RMS(Int)= 0.00048146 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00048146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048146 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66891 -0.02622 0.00000 -0.02943 -0.02945 2.63946 R2 2.06231 -0.01226 0.00000 -0.00841 -0.00841 2.05391 R3 2.06184 -0.01421 0.00000 -0.00894 -0.00894 2.05290 R4 2.67288 -0.05766 0.00000 -0.01678 -0.01675 2.65613 R5 2.05845 -0.02059 0.00000 -0.01205 -0.01205 2.04640 R6 5.15572 0.02783 0.00000 -0.04666 -0.04697 5.10875 R7 2.06466 -0.01139 0.00000 -0.00682 -0.00682 2.05784 R8 2.06344 -0.01427 0.00000 -0.00829 -0.00829 2.05516 R9 2.67288 -0.05766 0.00000 -0.01678 -0.01675 2.65613 R10 2.06344 -0.01427 0.00000 -0.00829 -0.00829 2.05516 R11 2.06466 -0.01139 0.00000 -0.00682 -0.00682 2.05784 R12 2.66891 -0.02622 0.00000 -0.02943 -0.02945 2.63946 R13 2.05845 -0.02059 0.00000 -0.01205 -0.01205 2.04640 R14 2.06184 -0.01421 0.00000 -0.00894 -0.00894 2.05290 R15 2.06231 -0.01226 0.00000 -0.00841 -0.00841 2.05391 R16 4.74694 0.01145 0.00000 0.15047 0.15079 4.89773 A1 2.10752 -0.00303 0.00000 0.00376 0.00402 2.11154 A2 2.06999 -0.00479 0.00000 -0.00065 -0.00029 2.06969 A3 1.98626 0.00713 0.00000 0.00949 0.00884 1.99510 A4 1.99189 0.05573 0.00000 0.05285 0.05294 2.04483 A5 2.14989 -0.02751 0.00000 -0.02544 -0.02576 2.12413 A6 2.14096 -0.02864 0.00000 -0.02835 -0.02862 2.11234 A7 1.41622 0.02128 0.00000 0.05817 0.05694 1.47315 A8 2.06842 0.00018 0.00000 0.00197 0.00258 2.07100 A9 2.12425 -0.00780 0.00000 -0.01716 -0.01686 2.10739 A10 1.97788 -0.00570 0.00000 -0.02249 -0.02197 1.95592 A11 1.81043 -0.02191 0.00000 -0.02163 -0.02151 1.78893 A12 1.95992 0.01004 0.00000 0.00651 0.00581 1.96574 A13 1.41622 0.02128 0.00000 0.05817 0.05694 1.47315 A14 1.81043 -0.02191 0.00000 -0.02163 -0.02151 1.78893 A15 1.97788 -0.00570 0.00000 -0.02249 -0.02197 1.95592 A16 2.12425 -0.00780 0.00000 -0.01716 -0.01686 2.10739 A17 2.06842 0.00018 0.00000 0.00197 0.00258 2.07100 A18 1.95992 0.01004 0.00000 0.00651 0.00581 1.96574 A19 1.99189 0.05573 0.00000 0.05285 0.05294 2.04483 A20 2.14096 -0.02864 0.00000 -0.02835 -0.02862 2.11234 A21 2.14989 -0.02751 0.00000 -0.02544 -0.02576 2.12413 A22 2.06999 -0.00479 0.00000 -0.00065 -0.00029 2.06969 A23 2.10752 -0.00303 0.00000 0.00376 0.00402 2.11154 A24 1.98626 0.00713 0.00000 0.00949 0.00884 1.99510 A25 1.49311 0.02677 0.00000 0.02080 0.01953 1.51264 A26 1.81768 -0.00378 0.00000 -0.01658 -0.01626 1.80143 A27 1.86723 -0.02294 0.00000 -0.02933 -0.02897 1.83825 A28 1.49311 0.02677 0.00000 0.02080 0.01953 1.51264 A29 1.86723 -0.02294 0.00000 -0.02933 -0.02897 1.83825 A30 1.81768 -0.00378 0.00000 -0.01658 -0.01626 1.80143 D1 -2.69483 -0.01537 0.00000 -0.07197 -0.07242 -2.76725 D2 0.47802 -0.00020 0.00000 -0.03825 -0.03828 0.43974 D3 -0.09003 -0.01467 0.00000 -0.04305 -0.04301 -0.13304 D4 3.08282 0.00050 0.00000 -0.00934 -0.00887 3.07394 D5 -1.72729 0.02740 0.00000 0.03902 0.04033 -1.68696 D6 2.60461 0.02276 0.00000 0.03414 0.03466 2.63927 D7 0.03069 0.01471 0.00000 0.04915 0.04913 0.07983 D8 1.38323 0.01233 0.00000 0.00555 0.00648 1.38971 D9 -0.56806 0.00769 0.00000 0.00067 0.00081 -0.56725 D10 3.14121 -0.00036 0.00000 0.01568 0.01528 -3.12669 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10546 -0.00316 0.00000 -0.00574 -0.00596 2.09950 D13 -2.04757 -0.00854 0.00000 -0.02463 -0.02421 -2.07177 D14 2.04757 0.00854 0.00000 0.02463 0.02421 2.07177 D15 -2.13016 0.00538 0.00000 0.01890 0.01825 -2.11191 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10546 0.00316 0.00000 0.00574 0.00596 -2.09950 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13016 -0.00538 0.00000 -0.01890 -0.01825 2.11191 D20 1.72729 -0.02740 0.00000 -0.03902 -0.04033 1.68696 D21 -1.38323 -0.01233 0.00000 -0.00555 -0.00648 -1.38971 D22 -0.03069 -0.01471 0.00000 -0.04915 -0.04913 -0.07983 D23 -3.14121 0.00036 0.00000 -0.01568 -0.01528 3.12669 D24 -2.60461 -0.02276 0.00000 -0.03414 -0.03466 -2.63927 D25 0.56806 -0.00769 0.00000 -0.00067 -0.00081 0.56725 D26 0.09003 0.01467 0.00000 0.04305 0.04301 0.13304 D27 2.69483 0.01537 0.00000 0.07197 0.07242 2.76725 D28 -3.08282 -0.00050 0.00000 0.00934 0.00887 -3.07394 D29 -0.47802 0.00020 0.00000 0.03825 0.03828 -0.43974 D30 1.77632 -0.02665 0.00000 -0.06524 -0.06543 1.71088 D31 -1.33402 -0.01148 0.00000 -0.03153 -0.03130 -1.36532 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06950 -0.00138 0.00000 -0.00339 -0.00307 -2.07257 D34 2.10516 0.00325 0.00000 0.00805 0.00781 2.11297 D35 -2.10516 -0.00325 0.00000 -0.00805 -0.00781 -2.11297 D36 2.10853 -0.00463 0.00000 -0.01144 -0.01088 2.09765 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06950 0.00138 0.00000 0.00339 0.00307 2.07257 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10853 0.00463 0.00000 0.01144 0.01088 -2.09765 D41 -1.77632 0.02665 0.00000 0.06524 0.06543 -1.71088 D42 1.33402 0.01148 0.00000 0.03153 0.03130 1.36532 Item Value Threshold Converged? Maximum Force 0.057660 0.000450 NO RMS Force 0.018986 0.000300 NO Maximum Displacement 0.174342 0.001800 NO RMS Displacement 0.045086 0.001200 NO Predicted change in Energy=-3.205110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.656072 2.118958 1.434456 2 6 0 2.995974 0.900730 1.610749 3 6 0 3.483200 -0.203211 0.889963 4 6 0 1.529566 0.420274 -0.871609 5 6 0 1.240381 1.461012 0.027748 6 6 0 1.783136 2.716689 -0.254352 7 1 0 3.581557 2.908392 2.177794 8 1 0 2.108957 0.817966 2.226412 9 1 0 0.672406 1.276429 0.931088 10 1 0 2.289172 2.862663 -1.204495 11 1 0 1.349537 3.620721 0.165203 12 1 0 4.577050 2.132507 0.858462 13 1 0 3.352966 -1.199614 1.309550 14 1 0 4.382291 -0.118604 0.283974 15 1 0 2.088509 0.613437 -1.784307 16 1 0 0.808077 -0.387435 -0.985152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396742 0.000000 3 C 2.391406 1.405563 0.000000 4 C 3.567280 2.922891 2.703434 0.000000 5 C 2.871809 2.429386 2.922891 1.405563 0.000000 6 C 2.591765 2.871809 3.567280 2.391406 1.396742 7 H 1.086881 2.166830 3.369013 4.438497 3.492665 8 H 2.171022 1.082908 2.171967 3.176725 2.449909 9 H 3.140939 2.449909 3.176725 2.171967 1.082908 10 H 3.063589 3.503477 3.900262 2.579356 2.140797 11 H 3.030908 3.492665 4.438497 3.369013 2.166830 12 H 1.086348 2.140797 2.579356 3.900262 3.503477 13 H 3.334725 2.151653 1.088959 3.272045 3.631111 14 H 2.618718 2.172844 1.087542 3.124708 3.525967 15 H 3.883850 3.525967 3.124708 1.087542 2.172844 16 H 4.499732 3.631111 3.272045 1.088959 2.151653 6 7 8 9 10 6 C 0.000000 7 H 3.030908 0.000000 8 H 3.140939 2.557497 0.000000 9 H 2.171022 3.561002 1.987895 0.000000 10 H 1.086348 3.621081 3.998048 3.113003 0.000000 11 H 1.086881 3.088665 3.561002 2.557497 1.825826 12 H 3.063589 1.825826 3.113003 3.998048 3.165961 13 H 4.499732 4.204974 2.541422 3.668708 4.894300 14 H 3.883850 3.659293 3.133413 4.015983 3.935053 15 H 2.618718 4.816042 4.015983 3.133413 2.331409 16 H 3.334725 5.344052 3.668708 2.541422 3.578392 11 12 13 14 15 11 H 0.000000 12 H 3.621081 0.000000 13 H 5.344052 3.578392 0.000000 14 H 4.816042 2.331409 1.811049 0.000000 15 H 3.659293 3.935053 3.802362 3.174132 0.000000 16 H 4.204974 4.894300 3.521612 3.802362 1.811049 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.802668 0.909707 1.295883 2 6 0 -0.431685 0.261118 1.214693 3 6 0 -0.431685 -1.137750 1.351717 4 6 0 -0.431685 -1.137750 -1.351717 5 6 0 -0.431685 0.261118 -1.214693 6 6 0 0.802668 0.909707 -1.295883 7 1 0 0.864402 1.966007 1.544332 8 1 0 -1.344473 0.800358 0.993948 9 1 0 -1.344473 0.800358 -0.993948 10 1 0 1.676038 0.330956 -1.582980 11 1 0 0.864402 1.966007 -1.544332 12 1 0 1.676038 0.330956 1.582980 13 1 0 -1.316866 -1.622449 1.760806 14 1 0 0.485112 -1.673325 1.587066 15 1 0 0.485112 -1.673325 -1.587066 16 1 0 -1.316866 -1.622449 -1.760806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5123646 3.1024532 2.1543409 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5678672338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.521076643 A.U. after 13 cycles Convg = 0.1904D-08 -V/T = 2.0036 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 -0.018698937 -0.004115070 0.007388191 2 6 0.069939126 -0.013662765 -0.006125854 3 6 -0.014506866 0.007996059 0.025745377 4 6 -0.020936060 0.010047880 0.019948235 5 6 -0.001893316 0.009261931 -0.070896478 6 6 -0.007498555 -0.007689574 0.017487468 7 1 -0.009105988 -0.002631853 -0.012276848 8 1 0.015894946 -0.001744780 0.002155755 9 1 -0.003318206 0.004386930 -0.015168560 10 1 -0.000222586 -0.003011084 0.010938152 11 1 0.011089327 -0.009077011 0.005933074 12 1 -0.011294934 0.000522559 0.000954322 13 1 -0.014406246 0.005995315 -0.015083991 14 1 -0.011061088 0.005483135 0.003338486 15 1 -0.000824817 0.002216319 0.012568434 16 1 0.016844200 -0.003977991 0.013094237 ------------------------------------------------------------------- Cartesian Forces: Max 0.070896478 RMS 0.017956306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036916837 RMS 0.012625965 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.10946 0.00627 0.01811 0.01816 0.01877 Eigenvalues --- 0.03185 0.03645 0.04309 0.05071 0.05399 Eigenvalues --- 0.05448 0.05650 0.06106 0.06688 0.07114 Eigenvalues --- 0.07664 0.07807 0.07925 0.08190 0.08274 Eigenvalues --- 0.08298 0.10578 0.12433 0.14223 0.15923 Eigenvalues --- 0.15961 0.16504 0.24975 0.34388 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34448 0.34598 0.35065 0.38462 0.39103 Eigenvalues --- 0.40776 0.444001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D2 D29 D24 1 0.68056 -0.48796 0.14345 -0.14345 -0.14267 D6 D27 D1 D25 D9 1 0.14267 -0.14048 0.14048 -0.13919 0.13919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04447 0.04447 0.00739 -0.10946 2 R2 0.00272 0.00272 0.00000 0.00627 3 R3 0.00172 0.00172 0.00000 0.01811 4 R4 -0.04925 -0.04925 0.00528 0.01816 5 R5 -0.00113 -0.00113 0.00000 0.01877 6 R6 0.68056 0.68056 -0.01344 0.03185 7 R7 -0.00408 -0.00408 0.00000 0.03645 8 R8 -0.00332 -0.00332 0.00000 0.04309 9 R9 -0.04925 -0.04925 0.01096 0.05071 10 R10 -0.00332 -0.00332 0.00000 0.05399 11 R11 -0.00408 -0.00408 0.00371 0.05448 12 R12 0.04447 0.04447 0.00000 0.05650 13 R13 -0.00113 -0.00113 0.00029 0.06106 14 R14 0.00172 0.00172 0.00048 0.06688 15 R15 0.00272 0.00272 0.00000 0.07114 16 R16 -0.48796 -0.48796 0.00000 0.07664 17 A1 -0.02906 -0.02906 -0.00321 0.07807 18 A2 -0.02070 -0.02070 0.00718 0.07925 19 A3 -0.01957 -0.01957 0.00110 0.08190 20 A4 -0.05972 -0.05972 0.00000 0.08274 21 A5 0.02256 0.02256 0.00291 0.08298 22 A6 0.03692 0.03692 0.00000 0.10578 23 A7 -0.09316 -0.09316 0.00000 0.12433 24 A8 0.02002 0.02002 0.00952 0.14223 25 A9 0.02794 0.02794 0.00000 0.15923 26 A10 0.01336 0.01336 0.00029 0.15961 27 A11 -0.04898 -0.04898 0.00000 0.16504 28 A12 0.02403 0.02403 0.03584 0.24975 29 A13 -0.09316 -0.09316 -0.01024 0.34388 30 A14 -0.04898 -0.04898 0.00102 0.34434 31 A15 0.01336 0.01336 0.00000 0.34436 32 A16 0.02794 0.02794 0.00000 0.34436 33 A17 0.02002 0.02002 -0.00048 0.34441 34 A18 0.02403 0.02403 0.00000 0.34441 35 A19 -0.05972 -0.05972 0.00000 0.34441 36 A20 0.03692 0.03692 -0.00483 0.34448 37 A21 0.02256 0.02256 0.00000 0.34598 38 A22 -0.02070 -0.02070 -0.01407 0.35065 39 A23 -0.02906 -0.02906 -0.00307 0.38462 40 A24 -0.01957 -0.01957 0.00000 0.39103 41 A25 0.13107 0.13107 0.00000 0.40776 42 A26 0.03012 0.03012 -0.03697 0.44400 43 A27 -0.02048 -0.02048 0.000001000.00000 44 A28 0.13107 0.13107 0.000001000.00000 45 A29 -0.02048 -0.02048 0.000001000.00000 46 A30 0.03012 0.03012 0.000001000.00000 47 D1 0.14048 0.14048 0.000001000.00000 48 D2 0.14345 0.14345 0.000001000.00000 49 D3 -0.01813 -0.01813 0.000001000.00000 50 D4 -0.01516 -0.01516 0.000001000.00000 51 D5 0.10905 0.10905 0.000001000.00000 52 D6 0.14267 0.14267 0.000001000.00000 53 D7 -0.00211 -0.00211 0.000001000.00000 54 D8 0.10557 0.10557 0.000001000.00000 55 D9 0.13919 0.13919 0.000001000.00000 56 D10 -0.00560 -0.00560 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00925 0.00925 0.000001000.00000 59 D13 0.01487 0.01487 0.000001000.00000 60 D14 -0.01487 -0.01487 0.000001000.00000 61 D15 -0.00562 -0.00562 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00925 -0.00925 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00562 0.00562 0.000001000.00000 66 D20 -0.10905 -0.10905 0.000001000.00000 67 D21 -0.10557 -0.10557 0.000001000.00000 68 D22 0.00211 0.00211 0.000001000.00000 69 D23 0.00560 0.00560 0.000001000.00000 70 D24 -0.14267 -0.14267 0.000001000.00000 71 D25 -0.13919 -0.13919 0.000001000.00000 72 D26 0.01813 0.01813 0.000001000.00000 73 D27 -0.14048 -0.14048 0.000001000.00000 74 D28 0.01516 0.01516 0.000001000.00000 75 D29 -0.14345 -0.14345 0.000001000.00000 76 D30 0.02860 0.02860 0.000001000.00000 77 D31 0.03157 0.03157 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01352 -0.01352 0.000001000.00000 80 D34 0.00362 0.00362 0.000001000.00000 81 D35 -0.00362 -0.00362 0.000001000.00000 82 D36 -0.01714 -0.01714 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01352 0.01352 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01714 0.01714 0.000001000.00000 87 D41 -0.02860 -0.02860 0.000001000.00000 88 D42 -0.03157 -0.03157 0.000001000.00000 RFO step: Lambda0=4.968128377D-04 Lambda=-1.65476509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.04343272 RMS(Int)= 0.00119237 Iteration 2 RMS(Cart)= 0.00140325 RMS(Int)= 0.00051945 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00051945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051945 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 -0.02361 0.00000 -0.02323 -0.02323 2.61623 R2 2.05391 -0.00968 0.00000 -0.01011 -0.01011 2.04380 R3 2.05290 -0.01008 0.00000 -0.00918 -0.00918 2.04372 R4 2.65613 -0.03692 0.00000 -0.01916 -0.01915 2.63697 R5 2.04640 -0.01166 0.00000 -0.00621 -0.00621 2.04019 R6 5.10875 0.00601 0.00000 -0.11855 -0.11863 4.99012 R7 2.05784 -0.00957 0.00000 -0.01007 -0.01007 2.04777 R8 2.05516 -0.01058 0.00000 -0.00975 -0.00975 2.04540 R9 2.65613 -0.03692 0.00000 -0.01916 -0.01915 2.63697 R10 2.05516 -0.01058 0.00000 -0.00975 -0.00975 2.04540 R11 2.05784 -0.00957 0.00000 -0.01007 -0.01007 2.04777 R12 2.63946 -0.02361 0.00000 -0.02323 -0.02323 2.61623 R13 2.04640 -0.01166 0.00000 -0.00621 -0.00621 2.04019 R14 2.05290 -0.01008 0.00000 -0.00918 -0.00918 2.04372 R15 2.05391 -0.00968 0.00000 -0.01011 -0.01011 2.04380 R16 4.89773 0.00335 0.00000 -0.05141 -0.05133 4.84639 A1 2.11154 -0.00125 0.00000 0.00399 0.00425 2.11579 A2 2.06969 -0.00165 0.00000 0.00563 0.00595 2.07564 A3 1.99510 0.00475 0.00000 0.00873 0.00759 2.00269 A4 2.04483 0.03616 0.00000 0.04183 0.04183 2.08666 A5 2.12413 -0.01837 0.00000 -0.02197 -0.02216 2.10197 A6 2.11234 -0.01837 0.00000 -0.02154 -0.02172 2.09061 A7 1.47315 0.01317 0.00000 0.03807 0.03719 1.51035 A8 2.07100 0.00149 0.00000 0.01525 0.01617 2.08717 A9 2.10739 -0.00510 0.00000 -0.00994 -0.00963 2.09776 A10 1.95592 -0.00704 0.00000 -0.05293 -0.05278 1.90314 A11 1.78893 -0.01433 0.00000 -0.02646 -0.02655 1.76237 A12 1.96574 0.00742 0.00000 0.01628 0.01470 1.98044 A13 1.47315 0.01317 0.00000 0.03807 0.03719 1.51035 A14 1.78893 -0.01433 0.00000 -0.02646 -0.02655 1.76237 A15 1.95592 -0.00704 0.00000 -0.05293 -0.05278 1.90314 A16 2.10739 -0.00510 0.00000 -0.00994 -0.00963 2.09776 A17 2.07100 0.00149 0.00000 0.01525 0.01617 2.08717 A18 1.96574 0.00742 0.00000 0.01628 0.01470 1.98044 A19 2.04483 0.03616 0.00000 0.04183 0.04183 2.08666 A20 2.11234 -0.01837 0.00000 -0.02154 -0.02172 2.09061 A21 2.12413 -0.01837 0.00000 -0.02197 -0.02216 2.10197 A22 2.06969 -0.00165 0.00000 0.00563 0.00595 2.07564 A23 2.11154 -0.00125 0.00000 0.00399 0.00425 2.11579 A24 1.99510 0.00475 0.00000 0.00873 0.00759 2.00269 A25 1.51264 0.01457 0.00000 0.02565 0.02473 1.53737 A26 1.80143 -0.00379 0.00000 -0.02964 -0.02930 1.77213 A27 1.83825 -0.01534 0.00000 -0.03393 -0.03396 1.80429 A28 1.51264 0.01457 0.00000 0.02565 0.02473 1.53737 A29 1.83825 -0.01534 0.00000 -0.03393 -0.03396 1.80429 A30 1.80143 -0.00379 0.00000 -0.02964 -0.02930 1.77213 D1 -2.76725 -0.01358 0.00000 -0.06994 -0.07040 -2.83765 D2 0.43974 -0.00291 0.00000 -0.04017 -0.04032 0.39942 D3 -0.13304 -0.00815 0.00000 -0.02694 -0.02696 -0.16000 D4 3.07394 0.00252 0.00000 0.00283 0.00312 3.07707 D5 -1.68696 0.01776 0.00000 0.04258 0.04328 -1.64368 D6 2.63927 0.01841 0.00000 0.08049 0.08093 2.72020 D7 0.07983 0.00872 0.00000 0.03395 0.03385 0.11368 D8 1.38971 0.00714 0.00000 0.01299 0.01336 1.40306 D9 -0.56725 0.00779 0.00000 0.05090 0.05100 -0.51624 D10 -3.12669 -0.00190 0.00000 0.00436 0.00393 -3.12276 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09950 -0.00283 0.00000 -0.00301 -0.00339 2.09611 D13 -2.07177 -0.00622 0.00000 -0.02626 -0.02537 -2.09714 D14 2.07177 0.00622 0.00000 0.02626 0.02537 2.09714 D15 -2.11191 0.00339 0.00000 0.02325 0.02197 -2.08994 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09950 0.00283 0.00000 0.00301 0.00339 -2.09611 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11191 -0.00339 0.00000 -0.02325 -0.02197 2.08994 D20 1.68696 -0.01776 0.00000 -0.04258 -0.04328 1.64368 D21 -1.38971 -0.00714 0.00000 -0.01299 -0.01336 -1.40306 D22 -0.07983 -0.00872 0.00000 -0.03395 -0.03385 -0.11368 D23 3.12669 0.00190 0.00000 -0.00436 -0.00393 3.12276 D24 -2.63927 -0.01841 0.00000 -0.08049 -0.08093 -2.72020 D25 0.56725 -0.00779 0.00000 -0.05090 -0.05100 0.51624 D26 0.13304 0.00815 0.00000 0.02694 0.02696 0.16000 D27 2.76725 0.01358 0.00000 0.06994 0.07040 2.83765 D28 -3.07394 -0.00252 0.00000 -0.00283 -0.00312 -3.07707 D29 -0.43974 0.00291 0.00000 0.04017 0.04032 -0.39942 D30 1.71088 -0.01783 0.00000 -0.05109 -0.05151 1.65937 D31 -1.36532 -0.00716 0.00000 -0.02132 -0.02143 -1.38675 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07257 -0.00108 0.00000 -0.01020 -0.00973 -2.08230 D34 2.11297 0.00191 0.00000 0.00807 0.00769 2.12066 D35 -2.11297 -0.00191 0.00000 -0.00807 -0.00769 -2.12066 D36 2.09765 -0.00300 0.00000 -0.01827 -0.01742 2.08023 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07257 0.00108 0.00000 0.01020 0.00973 2.08230 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09765 0.00300 0.00000 0.01827 0.01742 -2.08023 D41 -1.71088 0.01783 0.00000 0.05109 0.05151 -1.65937 D42 1.36532 0.00716 0.00000 0.02132 0.02143 1.38675 Item Value Threshold Converged? Maximum Force 0.036917 0.000450 NO RMS Force 0.012626 0.000300 NO Maximum Displacement 0.134551 0.001800 NO RMS Displacement 0.043748 0.001200 NO Predicted change in Energy=-2.032789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.643860 2.126737 1.429909 2 6 0 3.025562 0.901318 1.610883 3 6 0 3.455436 -0.202242 0.872926 4 6 0 1.547168 0.406765 -0.847741 5 6 0 1.239136 1.471440 0.000080 6 6 0 1.790554 2.718203 -0.241199 7 1 0 3.540090 2.920018 2.157679 8 1 0 2.160184 0.814574 2.250557 9 1 0 0.646260 1.297729 0.885466 10 1 0 2.329194 2.882131 -1.164569 11 1 0 1.374199 3.611243 0.204715 12 1 0 4.544160 2.175244 0.832644 13 1 0 3.281765 -1.201521 1.254422 14 1 0 4.332447 -0.127675 0.242975 15 1 0 2.126312 0.576394 -1.746276 16 1 0 0.862524 -0.429441 -0.926985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384448 0.000000 3 C 2.402057 1.395427 0.000000 4 C 3.541484 2.911196 2.640657 0.000000 5 C 2.873417 2.472053 2.911196 1.395427 0.000000 6 C 2.564601 2.873417 3.541484 2.402057 1.384448 7 H 1.081532 2.153805 3.377316 4.395535 3.471023 8 H 2.143952 1.079624 2.146965 3.184579 2.518819 9 H 3.157416 2.518819 3.184579 2.146965 1.079624 10 H 3.005044 3.480185 3.864346 2.615221 2.129480 11 H 2.975940 3.471023 4.395535 3.377316 2.153805 12 H 1.081489 2.129480 2.615221 3.864346 3.480185 13 H 3.352492 2.148170 1.083632 3.164569 3.590324 14 H 2.639193 2.153589 1.082380 3.038596 3.490665 15 H 3.846383 3.490665 3.038596 1.082380 2.153589 16 H 4.452508 3.590324 3.164569 1.083632 2.148170 6 7 8 9 10 6 C 0.000000 7 H 2.975940 0.000000 8 H 3.157416 2.519060 0.000000 9 H 2.143952 3.553111 2.094965 0.000000 10 H 1.081489 3.536246 3.995804 3.089538 0.000000 11 H 1.081532 2.997156 3.553111 2.519060 1.821692 12 H 3.005044 1.821692 3.089538 3.995804 3.065065 13 H 4.452508 4.227255 2.512940 3.650790 4.840983 14 H 3.846383 3.685424 3.104343 4.004066 3.879837 15 H 2.639193 4.767830 4.004066 3.104343 2.386623 16 H 3.352492 5.282366 3.650790 2.512940 3.629611 11 12 13 14 15 11 H 0.000000 12 H 3.536246 0.000000 13 H 5.282366 3.629611 0.000000 14 H 4.767830 2.386623 1.811105 0.000000 15 H 3.685424 3.879837 3.674267 3.052845 0.000000 16 H 4.227255 4.840983 3.347741 3.674267 1.811105 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.781385 0.932648 1.282300 2 6 0 -0.419701 0.245665 1.236026 3 6 0 -0.419701 -1.147213 1.320329 4 6 0 -0.419701 -1.147213 -1.320329 5 6 0 -0.419701 0.245665 -1.236026 6 6 0 0.781385 0.932648 -1.282300 7 1 0 0.813502 1.991848 1.498578 8 1 0 -1.343567 0.771507 1.047482 9 1 0 -1.343567 0.771507 -1.047482 10 1 0 1.683956 0.391936 -1.532532 11 1 0 0.813502 1.991848 -1.498578 12 1 0 1.683956 0.391936 1.532532 13 1 0 -1.305395 -1.661813 1.673870 14 1 0 0.499606 -1.680079 1.526422 15 1 0 0.499606 -1.680079 -1.526422 16 1 0 -1.305395 -1.661813 -1.673870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4962339 3.1736623 2.1715541 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6465228512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.542186719 A.U. after 12 cycles Convg = 0.5985D-08 -V/T = 2.0031 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 -0.014418549 -0.002151175 0.002920297 2 6 0.052577986 -0.012624458 -0.000355854 3 6 -0.012604940 0.007587109 0.015059667 4 6 -0.011093483 0.007104740 0.016422533 5 6 -0.006209624 0.006137094 -0.053364079 6 6 -0.002826470 -0.005850685 0.013372763 7 1 -0.007890408 -0.001462257 -0.008927068 8 1 0.011156210 -0.001519543 0.002831642 9 1 -0.003669053 0.003211810 -0.010536155 10 1 0.000809181 -0.002171306 0.007260074 11 1 0.008270456 -0.006619855 0.005645028 12 1 -0.007596989 0.000511450 -0.000319688 13 1 -0.012294322 0.005162012 -0.011308631 14 1 -0.007231160 0.003955015 0.001630552 15 1 0.000104081 0.001614037 0.008244669 16 1 0.012917082 -0.002883987 0.011424249 ------------------------------------------------------------------- Cartesian Forces: Max 0.053364079 RMS 0.013387601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026003618 RMS 0.009196371 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.09941 0.00618 0.01354 0.01812 0.01890 Eigenvalues --- 0.02199 0.03556 0.04446 0.05067 0.05553 Eigenvalues --- 0.05577 0.05830 0.06165 0.06697 0.07168 Eigenvalues --- 0.07641 0.07823 0.07962 0.08147 0.08182 Eigenvalues --- 0.08447 0.10279 0.12560 0.13278 0.15886 Eigenvalues --- 0.15919 0.16928 0.24282 0.34399 0.34433 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34470 0.34598 0.35050 0.38500 0.39048 Eigenvalues --- 0.40843 0.440061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D24 D6 D25 1 0.67604 -0.49421 -0.14973 0.14973 -0.14378 D9 D2 D29 D27 D1 1 0.14378 0.14073 -0.14073 -0.13546 0.13546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04260 0.04260 0.00628 -0.09941 2 R2 0.00191 0.00191 0.00000 0.00618 3 R3 0.00097 0.00097 -0.01637 0.01354 4 R4 -0.05092 -0.05092 0.00000 0.01812 5 R5 -0.00171 -0.00171 0.00000 0.01890 6 R6 0.67604 0.67604 0.00860 0.02199 7 R7 -0.00490 -0.00490 0.00000 0.03556 8 R8 -0.00413 -0.00413 0.00000 0.04446 9 R9 -0.05092 -0.05092 0.00903 0.05067 10 R10 -0.00413 -0.00413 0.00000 0.05553 11 R11 -0.00490 -0.00490 0.00053 0.05577 12 R12 0.04260 0.04260 0.00000 0.05830 13 R13 -0.00171 -0.00171 -0.00042 0.06165 14 R14 0.00097 0.00097 -0.00018 0.06697 15 R15 0.00191 0.00191 0.00000 0.07168 16 R16 -0.49421 -0.49421 0.00000 0.07641 17 A1 -0.02685 -0.02685 0.00516 0.07823 18 A2 -0.01777 -0.01777 -0.00094 0.07962 19 A3 -0.01770 -0.01770 0.00000 0.08147 20 A4 -0.05640 -0.05640 -0.00288 0.08182 21 A5 0.02115 0.02115 0.00190 0.08447 22 A6 0.03466 0.03466 0.00000 0.10279 23 A7 -0.09018 -0.09018 0.00000 0.12560 24 A8 0.01850 0.01850 0.00995 0.13278 25 A9 0.02663 0.02663 0.00000 0.15886 26 A10 0.00838 0.00838 0.00017 0.15919 27 A11 -0.05051 -0.05051 0.00000 0.16928 28 A12 0.02303 0.02303 0.02354 0.24282 29 A13 -0.09018 -0.09018 -0.00557 0.34399 30 A14 -0.05051 -0.05051 0.00044 0.34433 31 A15 0.00838 0.00838 0.00000 0.34436 32 A16 0.02663 0.02663 0.00000 0.34436 33 A17 0.01850 0.01850 -0.00012 0.34441 34 A18 0.02303 0.02303 0.00000 0.34441 35 A19 -0.05640 -0.05640 0.00000 0.34441 36 A20 0.03466 0.03466 -0.00442 0.34470 37 A21 0.02115 0.02115 0.00000 0.34598 38 A22 -0.01777 -0.01777 -0.00909 0.35050 39 A23 -0.02685 -0.02685 -0.00234 0.38500 40 A24 -0.01770 -0.01770 0.00000 0.39048 41 A25 0.13472 0.13472 0.00000 0.40843 42 A26 0.02843 0.02843 -0.02439 0.44006 43 A27 -0.02593 -0.02593 0.000001000.00000 44 A28 0.13472 0.13472 0.000001000.00000 45 A29 -0.02593 -0.02593 0.000001000.00000 46 A30 0.02843 0.02843 0.000001000.00000 47 D1 0.13546 0.13546 0.000001000.00000 48 D2 0.14073 0.14073 0.000001000.00000 49 D3 -0.02191 -0.02191 0.000001000.00000 50 D4 -0.01664 -0.01664 0.000001000.00000 51 D5 0.10957 0.10957 0.000001000.00000 52 D6 0.14973 0.14973 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.10362 0.10362 0.000001000.00000 55 D9 0.14378 0.14378 0.000001000.00000 56 D10 -0.00595 -0.00595 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00795 0.00795 0.000001000.00000 59 D13 0.01201 0.01201 0.000001000.00000 60 D14 -0.01201 -0.01201 0.000001000.00000 61 D15 -0.00407 -0.00407 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00795 -0.00795 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00407 0.00407 0.000001000.00000 66 D20 -0.10957 -0.10957 0.000001000.00000 67 D21 -0.10362 -0.10362 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00595 0.00595 0.000001000.00000 70 D24 -0.14973 -0.14973 0.000001000.00000 71 D25 -0.14378 -0.14378 0.000001000.00000 72 D26 0.02191 0.02191 0.000001000.00000 73 D27 -0.13546 -0.13546 0.000001000.00000 74 D28 0.01664 0.01664 0.000001000.00000 75 D29 -0.14073 -0.14073 0.000001000.00000 76 D30 0.02211 0.02211 0.000001000.00000 77 D31 0.02739 0.02739 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01340 -0.01340 0.000001000.00000 80 D34 0.00443 0.00443 0.000001000.00000 81 D35 -0.00443 -0.00443 0.000001000.00000 82 D36 -0.01784 -0.01784 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01340 0.01340 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01784 0.01784 0.000001000.00000 87 D41 -0.02211 -0.02211 0.000001000.00000 88 D42 -0.02739 -0.02739 0.000001000.00000 RFO step: Lambda0=3.945419345D-04 Lambda=-1.68298867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.04237775 RMS(Int)= 0.00086582 Iteration 2 RMS(Cart)= 0.00111494 RMS(Int)= 0.00036453 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00036453 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61623 -0.01533 0.00000 -0.00675 -0.00675 2.60947 R2 2.04380 -0.00632 0.00000 -0.00449 -0.00449 2.03930 R3 2.04372 -0.00612 0.00000 -0.00255 -0.00255 2.04116 R4 2.63697 -0.02600 0.00000 -0.01269 -0.01269 2.62428 R5 2.04019 -0.00714 0.00000 -0.00015 -0.00015 2.04004 R6 4.99012 0.00082 0.00000 -0.13490 -0.13488 4.85524 R7 2.04777 -0.00677 0.00000 -0.00600 -0.00600 2.04177 R8 2.04540 -0.00654 0.00000 -0.00288 -0.00288 2.04252 R9 2.63697 -0.02600 0.00000 -0.01269 -0.01269 2.62428 R10 2.04540 -0.00654 0.00000 -0.00288 -0.00288 2.04252 R11 2.04777 -0.00677 0.00000 -0.00600 -0.00600 2.04177 R12 2.61623 -0.01533 0.00000 -0.00675 -0.00675 2.60947 R13 2.04019 -0.00714 0.00000 -0.00015 -0.00015 2.04004 R14 2.04372 -0.00612 0.00000 -0.00255 -0.00255 2.04116 R15 2.04380 -0.00632 0.00000 -0.00449 -0.00449 2.03930 R16 4.84639 0.00153 0.00000 -0.07323 -0.07325 4.77315 A1 2.11579 -0.00098 0.00000 -0.00100 -0.00084 2.11496 A2 2.07564 -0.00062 0.00000 0.00562 0.00595 2.08159 A3 2.00269 0.00342 0.00000 0.00793 0.00714 2.00983 A4 2.08666 0.02357 0.00000 0.01623 0.01607 2.10274 A5 2.10197 -0.01229 0.00000 -0.01022 -0.01039 2.09157 A6 2.09061 -0.01199 0.00000 -0.00892 -0.00911 2.08150 A7 1.51035 0.01007 0.00000 0.03938 0.03904 1.54939 A8 2.08717 0.00098 0.00000 0.00434 0.00493 2.09210 A9 2.09776 -0.00313 0.00000 -0.00066 -0.00034 2.09743 A10 1.90314 -0.00550 0.00000 -0.04381 -0.04387 1.85927 A11 1.76237 -0.01190 0.00000 -0.02965 -0.02983 1.73254 A12 1.98044 0.00540 0.00000 0.01295 0.01169 1.99213 A13 1.51035 0.01007 0.00000 0.03938 0.03904 1.54939 A14 1.76237 -0.01190 0.00000 -0.02965 -0.02983 1.73254 A15 1.90314 -0.00550 0.00000 -0.04381 -0.04387 1.85927 A16 2.09776 -0.00313 0.00000 -0.00066 -0.00034 2.09743 A17 2.08717 0.00098 0.00000 0.00434 0.00493 2.09210 A18 1.98044 0.00540 0.00000 0.01295 0.01169 1.99213 A19 2.08666 0.02357 0.00000 0.01623 0.01607 2.10274 A20 2.09061 -0.01199 0.00000 -0.00892 -0.00911 2.08150 A21 2.10197 -0.01229 0.00000 -0.01022 -0.01039 2.09157 A22 2.07564 -0.00062 0.00000 0.00562 0.00595 2.08159 A23 2.11579 -0.00098 0.00000 -0.00100 -0.00084 2.11496 A24 2.00269 0.00342 0.00000 0.00793 0.00714 2.00983 A25 1.53737 0.01041 0.00000 0.02806 0.02763 1.56500 A26 1.77213 -0.00232 0.00000 -0.02100 -0.02083 1.75130 A27 1.80429 -0.01280 0.00000 -0.03634 -0.03645 1.76784 A28 1.53737 0.01041 0.00000 0.02806 0.02763 1.56500 A29 1.80429 -0.01280 0.00000 -0.03634 -0.03645 1.76784 A30 1.77213 -0.00232 0.00000 -0.02100 -0.02083 1.75130 D1 -2.83765 -0.01203 0.00000 -0.06763 -0.06787 -2.90552 D2 0.39942 -0.00276 0.00000 -0.03209 -0.03220 0.36722 D3 -0.16000 -0.00668 0.00000 -0.03474 -0.03476 -0.19476 D4 3.07707 0.00259 0.00000 0.00080 0.00091 3.07797 D5 -1.64368 0.01538 0.00000 0.05329 0.05355 -1.59013 D6 2.72020 0.01574 0.00000 0.08052 0.08071 2.80091 D7 0.11368 0.00730 0.00000 0.04179 0.04175 0.15543 D8 1.40306 0.00614 0.00000 0.01791 0.01801 1.42107 D9 -0.51624 0.00650 0.00000 0.04513 0.04517 -0.47107 D10 -3.12276 -0.00194 0.00000 0.00641 0.00621 -3.11656 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09611 -0.00179 0.00000 0.00551 0.00510 2.10121 D13 -2.09714 -0.00399 0.00000 -0.01325 -0.01262 -2.10976 D14 2.09714 0.00399 0.00000 0.01325 0.01262 2.10976 D15 -2.08994 0.00221 0.00000 0.01876 0.01772 -2.07222 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09611 0.00179 0.00000 -0.00551 -0.00510 -2.10121 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08994 -0.00221 0.00000 -0.01876 -0.01772 2.07222 D20 1.64368 -0.01538 0.00000 -0.05329 -0.05355 1.59013 D21 -1.40306 -0.00614 0.00000 -0.01791 -0.01801 -1.42107 D22 -0.11368 -0.00730 0.00000 -0.04179 -0.04175 -0.15543 D23 3.12276 0.00194 0.00000 -0.00641 -0.00621 3.11656 D24 -2.72020 -0.01574 0.00000 -0.08052 -0.08071 -2.80091 D25 0.51624 -0.00650 0.00000 -0.04513 -0.04517 0.47107 D26 0.16000 0.00668 0.00000 0.03474 0.03476 0.19476 D27 2.83765 0.01203 0.00000 0.06763 0.06787 2.90552 D28 -3.07707 -0.00259 0.00000 -0.00080 -0.00091 -3.07797 D29 -0.39942 0.00276 0.00000 0.03209 0.03220 -0.36722 D30 1.65937 -0.01559 0.00000 -0.06009 -0.06032 1.59905 D31 -1.38675 -0.00632 0.00000 -0.02455 -0.02465 -1.41140 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08230 -0.00078 0.00000 -0.00947 -0.00906 -2.09136 D34 2.12066 0.00108 0.00000 0.00331 0.00309 2.12375 D35 -2.12066 -0.00108 0.00000 -0.00331 -0.00309 -2.12375 D36 2.08023 -0.00186 0.00000 -0.01278 -0.01214 2.06808 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08230 0.00078 0.00000 0.00947 0.00906 2.09136 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08023 0.00186 0.00000 0.01278 0.01214 -2.06808 D41 -1.65937 0.01559 0.00000 0.06009 0.06032 -1.59905 D42 1.38675 0.00632 0.00000 0.02455 0.02465 1.41140 Item Value Threshold Converged? Maximum Force 0.026004 0.000450 NO RMS Force 0.009196 0.000300 NO Maximum Displacement 0.119048 0.001800 NO RMS Displacement 0.042591 0.001200 NO Predicted change in Energy=-1.494821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.628940 2.133169 1.418989 2 6 0 3.043984 0.898306 1.618372 3 6 0 3.427250 -0.194614 0.852115 4 6 0 1.570563 0.397932 -0.822042 5 6 0 1.230260 1.477140 -0.017046 6 6 0 1.803645 2.715696 -0.226862 7 1 0 3.506450 2.931490 2.134707 8 1 0 2.201432 0.804701 2.286773 9 1 0 0.607029 1.313541 0.849115 10 1 0 2.376673 2.886758 -1.126348 11 1 0 1.401151 3.603377 0.236380 12 1 0 4.507596 2.206693 0.795085 13 1 0 3.218767 -1.195822 1.200690 14 1 0 4.282770 -0.124393 0.195300 15 1 0 2.174512 0.548439 -1.705696 16 1 0 0.917825 -0.461497 -0.874047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380874 0.000000 3 C 2.404287 1.388710 0.000000 4 C 3.502883 2.894298 2.569280 0.000000 5 C 2.871626 2.509827 2.894298 1.388710 0.000000 6 C 2.525840 2.871626 3.502883 2.404287 1.380874 7 H 1.079153 2.148095 3.379917 4.348441 3.453435 8 H 2.134398 1.079544 2.135299 3.198153 2.589001 9 H 3.182530 2.589001 3.198153 2.135299 1.079544 10 H 2.935100 3.454378 3.809577 2.633756 2.128811 11 H 2.919439 3.453435 4.348441 3.379917 2.148095 12 H 1.080138 2.128811 2.633756 3.809577 3.454378 13 H 3.361261 2.142517 1.080458 3.057462 3.547079 14 H 2.649811 2.146075 1.080857 2.943447 3.453667 15 H 3.793467 3.453667 2.943447 1.080857 2.146075 16 H 4.397778 3.547079 3.057462 1.080458 2.142517 6 7 8 9 10 6 C 0.000000 7 H 2.919439 0.000000 8 H 3.182530 2.499885 0.000000 9 H 2.134398 3.560498 2.206332 0.000000 10 H 1.080138 3.451503 4.001882 3.083683 0.000000 11 H 1.079153 2.913308 3.560498 2.499885 1.822693 12 H 2.935100 1.822693 3.083683 4.001882 2.948766 13 H 4.397778 4.241445 2.493319 3.638913 4.774064 14 H 3.793467 3.701674 3.093452 4.000775 3.800920 15 H 2.649811 4.711867 4.000775 3.093452 2.417489 16 H 3.361261 5.221680 3.638913 2.493319 3.660970 11 12 13 14 15 11 H 0.000000 12 H 3.451503 0.000000 13 H 5.221680 3.660970 0.000000 14 H 4.711867 2.417489 1.814076 0.000000 15 H 3.701674 3.800920 3.546829 2.917404 0.000000 16 H 4.241445 4.774064 3.184039 3.546829 1.814076 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.774154 0.940337 1.262920 2 6 0 -0.415696 0.239618 1.254914 3 6 0 -0.415696 -1.148774 1.284640 4 6 0 -0.415696 -1.148774 -1.284640 5 6 0 -0.415696 0.239618 -1.254914 6 6 0 0.774154 0.940337 -1.262920 7 1 0 0.796152 2.001730 1.456654 8 1 0 -1.346953 0.764164 1.103166 9 1 0 -1.346953 0.764164 -1.103166 10 1 0 1.694425 0.415854 -1.474383 11 1 0 0.796152 2.001730 -1.456654 12 1 0 1.694425 0.415854 1.474383 13 1 0 -1.304675 -1.680397 1.592019 14 1 0 0.504478 -1.688435 1.458702 15 1 0 0.504478 -1.688435 -1.458702 16 1 0 -1.304675 -1.680397 -1.592019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4863401 3.2505589 2.2015516 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6307317709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.557191384 A.U. after 12 cycles Convg = 0.3187D-08 -V/T = 2.0028 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 -0.013748170 -0.001595166 0.000984501 2 6 0.043211430 -0.008331648 0.001315472 3 6 -0.012126984 0.005215310 0.008279659 4 6 -0.005520137 0.003106792 0.014236990 5 6 -0.005936444 0.007353466 -0.043000694 6 6 -0.000847870 -0.005712184 0.012616578 7 1 -0.006263000 -0.001231445 -0.006925771 8 1 0.009281958 -0.001123341 0.002048161 9 1 -0.002715837 0.002705650 -0.008770136 10 1 0.000442167 -0.001888886 0.006001186 11 1 0.006390315 -0.005269640 0.004483603 12 1 -0.006300964 0.000263125 -0.000079031 13 1 -0.009973636 0.004296741 -0.008854442 14 1 -0.005792259 0.003052675 0.001688094 15 1 -0.000314830 0.001304601 0.006627039 16 1 0.010214261 -0.002146049 0.009348791 ------------------------------------------------------------------- Cartesian Forces: Max 0.043211430 RMS 0.010870198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018153995 RMS 0.007287362 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.12147 0.00613 0.01093 0.01797 0.01905 Eigenvalues --- 0.02099 0.03548 0.04580 0.05562 0.05632 Eigenvalues --- 0.05639 0.06012 0.06304 0.06725 0.07228 Eigenvalues --- 0.07652 0.07786 0.07943 0.08006 0.08267 Eigenvalues --- 0.08608 0.09988 0.12811 0.13273 0.15814 Eigenvalues --- 0.15857 0.17224 0.25004 0.34428 0.34433 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34460 0.34598 0.35089 0.38994 0.39628 Eigenvalues --- 0.40844 0.441261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D2 D29 A28 1 0.63675 -0.53782 0.14063 -0.14063 0.13916 A25 D1 D27 R12 R1 1 0.13916 0.13616 -0.13616 0.13346 0.13346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04177 0.13346 0.00659 -0.12147 2 R2 0.00148 0.00477 0.00000 0.00613 3 R3 0.00069 -0.00459 -0.03203 0.01093 4 R4 -0.05197 -0.09754 0.00000 0.01797 5 R5 -0.00182 -0.01847 0.00000 0.01905 6 R6 0.66787 0.63675 0.00763 0.02099 7 R7 -0.00546 0.00362 0.00000 0.03548 8 R8 -0.00445 -0.00437 0.00000 0.04580 9 R9 -0.05197 -0.09754 0.01801 0.05562 10 R10 -0.00445 -0.00437 0.00000 0.05632 11 R11 -0.00546 0.00362 -0.00126 0.05639 12 R12 0.04177 0.13346 0.00000 0.06012 13 R13 -0.00182 -0.01847 -0.00074 0.06304 14 R14 0.00069 -0.00459 0.00197 0.06725 15 R15 0.00148 0.00477 0.00000 0.07228 16 R16 -0.50187 -0.53782 0.00000 0.07652 17 A1 -0.02604 -0.02649 0.00763 0.07786 18 A2 -0.01487 -0.02670 -0.00077 0.07943 19 A3 -0.01622 -0.01284 0.00000 0.08006 20 A4 -0.05470 0.03194 0.00555 0.08267 21 A5 0.02048 -0.01399 0.00582 0.08608 22 A6 0.03304 -0.01829 0.00000 0.09988 23 A7 -0.08555 -0.08653 0.00000 0.12811 24 A8 0.01669 0.01327 0.01789 0.13273 25 A9 0.02597 0.02428 0.00000 0.15814 26 A10 0.00340 0.04162 -0.00022 0.15857 27 A11 -0.05277 -0.04274 0.00000 0.17224 28 A12 0.02204 0.00537 0.03307 0.25004 29 A13 -0.08555 -0.08653 -0.00860 0.34428 30 A14 -0.05277 -0.04274 0.00122 0.34433 31 A15 0.00340 0.04162 0.00000 0.34436 32 A16 0.02597 0.02428 0.00000 0.34436 33 A17 0.01669 0.01327 0.00000 0.34441 34 A18 0.02204 0.00537 0.00000 0.34441 35 A19 -0.05470 0.03194 -0.00217 0.34442 36 A20 0.03304 -0.01829 -0.00752 0.34460 37 A21 0.02048 -0.01399 0.00000 0.34598 38 A22 -0.01487 -0.02670 -0.01402 0.35089 39 A23 -0.02604 -0.02649 0.00000 0.38994 40 A24 -0.01622 -0.01284 -0.00468 0.39628 41 A25 0.13864 0.13916 0.00000 0.40844 42 A26 0.02674 0.02919 -0.03638 0.44126 43 A27 -0.03081 -0.01266 0.000001000.00000 44 A28 0.13864 0.13916 0.000001000.00000 45 A29 -0.03081 -0.01266 0.000001000.00000 46 A30 0.02674 0.02919 0.000001000.00000 47 D1 0.13022 0.13616 0.000001000.00000 48 D2 0.13816 0.14063 0.000001000.00000 49 D3 -0.02577 -0.04277 0.000001000.00000 50 D4 -0.01783 -0.03830 0.000001000.00000 51 D5 0.11234 0.10951 0.000001000.00000 52 D6 0.15673 0.11053 0.000001000.00000 53 D7 0.00306 0.01115 0.000001000.00000 54 D8 0.10355 0.10536 0.000001000.00000 55 D9 0.14795 0.10638 0.000001000.00000 56 D10 -0.00572 0.00700 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00753 0.00635 0.000001000.00000 59 D13 0.01037 0.00848 0.000001000.00000 60 D14 -0.01037 -0.00848 0.000001000.00000 61 D15 -0.00284 -0.00213 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00753 -0.00635 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00284 0.00213 0.000001000.00000 66 D20 -0.11234 -0.10951 0.000001000.00000 67 D21 -0.10355 -0.10536 0.000001000.00000 68 D22 -0.00306 -0.01115 0.000001000.00000 69 D23 0.00572 -0.00700 0.000001000.00000 70 D24 -0.15673 -0.11053 0.000001000.00000 71 D25 -0.14795 -0.10638 0.000001000.00000 72 D26 0.02577 0.04277 0.000001000.00000 73 D27 -0.13022 -0.13616 0.000001000.00000 74 D28 0.01783 0.03830 0.000001000.00000 75 D29 -0.13816 -0.14063 0.000001000.00000 76 D30 0.01640 0.01919 0.000001000.00000 77 D31 0.02434 0.02366 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01288 -0.00282 0.000001000.00000 80 D34 0.00546 0.00536 0.000001000.00000 81 D35 -0.00546 -0.00536 0.000001000.00000 82 D36 -0.01833 -0.00818 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01288 0.00282 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01833 0.00818 0.000001000.00000 87 D41 -0.01640 -0.01919 0.000001000.00000 88 D42 -0.02434 -0.02366 0.000001000.00000 RFO step: Lambda0=3.559880226D-04 Lambda=-3.66078036D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04336708 RMS(Int)= 0.00095912 Iteration 2 RMS(Cart)= 0.00127046 RMS(Int)= 0.00037615 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00037614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037614 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60947 -0.01257 0.00000 -0.01046 -0.01046 2.59902 R2 2.03930 -0.00479 0.00000 -0.00510 -0.00510 2.03421 R3 2.04116 -0.00506 0.00000 -0.00480 -0.00480 2.03636 R4 2.62428 -0.01815 0.00000 -0.01063 -0.01063 2.61365 R5 2.04004 -0.00588 0.00000 -0.00272 -0.00272 2.03732 R6 4.85524 -0.00219 0.00000 -0.12982 -0.12981 4.72542 R7 2.04177 -0.00491 0.00000 -0.00577 -0.00577 2.03600 R8 2.04252 -0.00541 0.00000 -0.00533 -0.00533 2.03720 R9 2.62428 -0.01815 0.00000 -0.01063 -0.01063 2.61365 R10 2.04252 -0.00541 0.00000 -0.00533 -0.00533 2.03720 R11 2.04177 -0.00491 0.00000 -0.00577 -0.00577 2.03600 R12 2.60947 -0.01257 0.00000 -0.01046 -0.01046 2.59902 R13 2.04004 -0.00588 0.00000 -0.00272 -0.00272 2.03732 R14 2.04116 -0.00506 0.00000 -0.00480 -0.00480 2.03636 R15 2.03930 -0.00479 0.00000 -0.00510 -0.00510 2.03421 R16 4.77315 -0.00018 0.00000 -0.07239 -0.07239 4.70076 A1 2.11496 -0.00065 0.00000 -0.00091 -0.00082 2.11414 A2 2.08159 -0.00031 0.00000 0.00260 0.00302 2.08461 A3 2.00983 0.00244 0.00000 0.00803 0.00733 2.01716 A4 2.10274 0.01724 0.00000 0.01535 0.01506 2.11780 A5 2.09157 -0.00932 0.00000 -0.01185 -0.01207 2.07950 A6 2.08150 -0.00876 0.00000 -0.00824 -0.00848 2.07302 A7 1.54939 0.00819 0.00000 0.04265 0.04218 1.59157 A8 2.09210 0.00097 0.00000 0.00477 0.00531 2.09741 A9 2.09743 -0.00231 0.00000 -0.00375 -0.00329 2.09414 A10 1.85927 -0.00420 0.00000 -0.03733 -0.03733 1.82194 A11 1.73254 -0.01010 0.00000 -0.03750 -0.03758 1.69496 A12 1.99213 0.00391 0.00000 0.01315 0.01189 2.00402 A13 1.54939 0.00819 0.00000 0.04265 0.04218 1.59157 A14 1.73254 -0.01010 0.00000 -0.03750 -0.03758 1.69496 A15 1.85927 -0.00420 0.00000 -0.03733 -0.03733 1.82194 A16 2.09743 -0.00231 0.00000 -0.00375 -0.00329 2.09414 A17 2.09210 0.00097 0.00000 0.00477 0.00531 2.09741 A18 1.99213 0.00391 0.00000 0.01315 0.01189 2.00402 A19 2.10274 0.01724 0.00000 0.01535 0.01506 2.11780 A20 2.08150 -0.00876 0.00000 -0.00824 -0.00848 2.07302 A21 2.09157 -0.00932 0.00000 -0.01185 -0.01207 2.07950 A22 2.08159 -0.00031 0.00000 0.00260 0.00302 2.08461 A23 2.11496 -0.00065 0.00000 -0.00091 -0.00082 2.11414 A24 2.00983 0.00244 0.00000 0.00803 0.00733 2.01716 A25 1.56500 0.00797 0.00000 0.03194 0.03144 1.59644 A26 1.75130 -0.00114 0.00000 -0.01280 -0.01257 1.73873 A27 1.76784 -0.01089 0.00000 -0.04427 -0.04431 1.72354 A28 1.56500 0.00797 0.00000 0.03194 0.03144 1.59644 A29 1.76784 -0.01089 0.00000 -0.04427 -0.04431 1.72354 A30 1.75130 -0.00114 0.00000 -0.01280 -0.01257 1.73873 D1 -2.90552 -0.01031 0.00000 -0.06340 -0.06362 -2.96914 D2 0.36722 -0.00220 0.00000 -0.02085 -0.02096 0.34626 D3 -0.19476 -0.00578 0.00000 -0.03556 -0.03558 -0.23034 D4 3.07797 0.00233 0.00000 0.00698 0.00708 3.08506 D5 -1.59013 0.01351 0.00000 0.06170 0.06202 -1.52811 D6 2.80091 0.01335 0.00000 0.07889 0.07909 2.88000 D7 0.15543 0.00641 0.00000 0.04293 0.04289 0.19832 D8 1.42107 0.00539 0.00000 0.01912 0.01924 1.44031 D9 -0.47107 0.00522 0.00000 0.03631 0.03631 -0.43477 D10 -3.11656 -0.00171 0.00000 0.00034 0.00011 -3.11644 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10121 -0.00162 0.00000 0.00106 0.00054 2.10175 D13 -2.10976 -0.00310 0.00000 -0.01354 -0.01297 -2.12273 D14 2.10976 0.00310 0.00000 0.01354 0.01297 2.12273 D15 -2.07222 0.00149 0.00000 0.01460 0.01351 -2.05871 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10121 0.00162 0.00000 -0.00106 -0.00054 -2.10175 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07222 -0.00149 0.00000 -0.01460 -0.01351 2.05871 D20 1.59013 -0.01351 0.00000 -0.06170 -0.06202 1.52811 D21 -1.42107 -0.00539 0.00000 -0.01912 -0.01924 -1.44031 D22 -0.15543 -0.00641 0.00000 -0.04293 -0.04289 -0.19832 D23 3.11656 0.00171 0.00000 -0.00034 -0.00011 3.11644 D24 -2.80091 -0.01335 0.00000 -0.07889 -0.07909 -2.88000 D25 0.47107 -0.00522 0.00000 -0.03631 -0.03631 0.43477 D26 0.19476 0.00578 0.00000 0.03556 0.03558 0.23034 D27 2.90552 0.01031 0.00000 0.06340 0.06362 2.96914 D28 -3.07797 -0.00233 0.00000 -0.00698 -0.00708 -3.08506 D29 -0.36722 0.00220 0.00000 0.02085 0.02096 -0.34626 D30 1.59905 -0.01381 0.00000 -0.06796 -0.06821 1.53084 D31 -1.41140 -0.00570 0.00000 -0.02542 -0.02555 -1.43695 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09136 -0.00031 0.00000 -0.00514 -0.00466 -2.09602 D34 2.12375 0.00089 0.00000 0.00445 0.00435 2.12809 D35 -2.12375 -0.00089 0.00000 -0.00445 -0.00435 -2.12809 D36 2.06808 -0.00120 0.00000 -0.00959 -0.00901 2.05907 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09136 0.00031 0.00000 0.00514 0.00466 2.09602 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06808 0.00120 0.00000 0.00959 0.00901 -2.05907 D41 -1.59905 0.01381 0.00000 0.06796 0.06821 -1.53084 D42 1.41140 0.00570 0.00000 0.02542 0.02555 1.43695 Item Value Threshold Converged? Maximum Force 0.018154 0.000450 NO RMS Force 0.007287 0.000300 NO Maximum Displacement 0.107149 0.001800 NO RMS Displacement 0.043543 0.001200 NO Predicted change in Energy=-1.330511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.613157 2.137961 1.408796 2 6 0 3.067573 0.894623 1.627910 3 6 0 3.399746 -0.187056 0.832582 4 6 0 1.592700 0.389647 -0.796814 5 6 0 1.219001 1.484578 -0.038929 6 6 0 1.815544 2.711654 -0.212095 7 1 0 3.478670 2.937396 2.117015 8 1 0 2.251586 0.794770 2.325407 9 1 0 0.565105 1.332996 0.804723 10 1 0 2.428002 2.884834 -1.081645 11 1 0 1.421016 3.594078 0.261649 12 1 0 4.462574 2.235518 0.752909 13 1 0 3.162066 -1.187927 1.152840 14 1 0 4.227041 -0.116360 0.145012 15 1 0 2.227027 0.521927 -1.658382 16 1 0 0.968041 -0.487723 -0.825492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375341 0.000000 3 C 2.404844 1.383082 0.000000 4 C 3.464616 2.882627 2.500586 0.000000 5 C 2.873116 2.558050 2.882627 1.383082 0.000000 6 C 2.487533 2.873116 3.464616 2.404844 1.375341 7 H 1.076456 2.140361 3.379082 4.305614 3.444543 8 H 2.120899 1.078104 2.123860 3.216601 2.670610 9 H 3.209906 2.670610 3.216601 2.123860 1.078104 10 H 2.857395 3.422233 3.747674 2.646661 2.123594 11 H 2.870836 3.444543 4.305614 3.379082 2.140361 12 H 1.077596 2.123594 2.646661 3.747674 3.422233 13 H 3.366084 2.138138 1.077403 2.958513 3.512563 14 H 2.656307 2.136689 1.078038 2.843032 3.412497 15 H 3.733698 3.412497 2.843032 1.078038 2.136689 16 H 4.345445 3.512563 2.958513 1.077403 2.138138 6 7 8 9 10 6 C 0.000000 7 H 2.870836 0.000000 8 H 3.209906 2.477904 0.000000 9 H 2.120899 3.575622 2.333750 0.000000 10 H 1.077596 3.367209 4.000937 3.071965 0.000000 11 H 1.076456 2.847377 3.575622 2.477904 1.822494 12 H 2.857395 1.822494 3.071965 4.000937 2.815437 13 H 4.345445 4.248312 2.476888 3.635993 4.703100 14 H 3.733698 3.711372 3.080049 3.993197 3.707882 15 H 2.656307 4.653464 3.993197 3.080049 2.440562 16 H 3.366084 5.166531 3.635993 2.476888 3.683916 11 12 13 14 15 11 H 0.000000 12 H 3.367209 0.000000 13 H 5.166531 3.683916 0.000000 14 H 4.653464 2.440562 1.816079 0.000000 15 H 3.711372 3.707882 3.420653 2.767616 0.000000 16 H 4.248312 4.703100 3.036088 3.420653 1.816079 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.763530 0.948717 1.243767 2 6 0 -0.410061 0.232473 1.279025 3 6 0 -0.410061 -1.150310 1.250293 4 6 0 -0.410061 -1.150310 -1.250293 5 6 0 -0.410061 0.232473 -1.279025 6 6 0 0.763530 0.948717 -1.243767 7 1 0 0.773440 2.009984 1.423688 8 1 0 -1.347002 0.753887 1.166875 9 1 0 -1.347002 0.753887 -1.166875 10 1 0 1.699414 0.440334 -1.407719 11 1 0 0.773440 2.009984 -1.423688 12 1 0 1.699414 0.440334 1.407719 13 1 0 -1.298703 -1.697505 1.518044 14 1 0 0.512400 -1.691981 1.383808 15 1 0 0.512400 -1.691981 -1.383808 16 1 0 -1.298703 -1.697505 -1.518044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889648 3.3197189 2.2281270 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6524320693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.570503666 A.U. after 12 cycles Convg = 0.2634D-08 -V/T = 2.0024 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 -0.012104709 -0.000138348 -0.000917059 2 6 0.032494672 -0.005271689 0.002588133 3 6 -0.012690605 0.003370922 0.001456611 4 6 0.000315833 -0.000779969 0.013184392 5 6 -0.005638748 0.006898258 -0.031796406 6 6 0.001355505 -0.004434057 0.011219886 7 1 -0.004895984 -0.000468410 -0.004932669 8 1 0.007147633 -0.001260985 0.002467733 9 1 -0.003062000 0.001997330 -0.006738195 10 1 0.000567362 -0.001001608 0.003986089 11 1 0.004706869 -0.003533077 0.003726131 12 1 -0.004113030 0.000492099 -0.000234176 13 1 -0.007715555 0.003105273 -0.006428429 14 1 -0.003393710 0.001853424 0.001246785 15 1 -0.000405560 0.000899782 0.003941172 16 1 0.007432027 -0.001728946 0.007230001 ------------------------------------------------------------------- Cartesian Forces: Max 0.032494672 RMS 0.008326217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011551914 RMS 0.005300105 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.12208 0.00605 0.01110 0.01764 0.01920 Eigenvalues --- 0.02176 0.03568 0.04744 0.05575 0.05664 Eigenvalues --- 0.05788 0.06158 0.06439 0.06665 0.07275 Eigenvalues --- 0.07679 0.07785 0.07871 0.07899 0.08386 Eigenvalues --- 0.08763 0.09687 0.13139 0.13175 0.15709 Eigenvalues --- 0.15756 0.17555 0.24981 0.34430 0.34433 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34466 0.34598 0.35081 0.38954 0.39672 Eigenvalues --- 0.40859 0.442271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D2 D29 D1 1 0.64544 -0.53422 0.14145 -0.14145 0.13804 D27 A28 A25 R12 R1 1 -0.13804 0.13457 0.13457 0.13306 0.13306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04060 0.13306 0.00258 -0.12208 2 R2 0.00104 0.00482 0.00000 0.00605 3 R3 0.00027 -0.00459 -0.02830 0.01110 4 R4 -0.05261 -0.09782 0.00000 0.01764 5 R5 -0.00208 -0.01842 0.00000 0.01920 6 R6 0.65895 0.64544 0.00972 0.02176 7 R7 -0.00597 0.00372 0.00000 0.03568 8 R8 -0.00492 -0.00437 0.00000 0.04744 9 R9 -0.05261 -0.09782 0.00685 0.05575 10 R10 -0.00492 -0.00437 0.00000 0.05664 11 R11 -0.00597 0.00372 -0.01376 0.05788 12 R12 0.04060 0.13306 0.00000 0.06158 13 R13 -0.00208 -0.01842 0.00000 0.06439 14 R14 0.00027 -0.00459 0.00207 0.06665 15 R15 0.00104 0.00482 0.00000 0.07275 16 R16 -0.50918 -0.53422 0.00000 0.07679 17 A1 -0.02629 -0.02576 0.00491 0.07785 18 A2 -0.01174 -0.02450 -0.00043 0.07871 19 A3 -0.01487 -0.01170 0.00000 0.07899 20 A4 -0.05299 0.03295 0.00356 0.08386 21 A5 0.01970 -0.01455 0.00536 0.08763 22 A6 0.03115 -0.01862 0.00000 0.09687 23 A7 -0.08076 -0.08984 0.00000 0.13139 24 A8 0.01545 0.01144 0.01280 0.13175 25 A9 0.02490 0.02338 0.00000 0.15709 26 A10 -0.00103 0.04332 0.00006 0.15756 27 A11 -0.05571 -0.03947 0.00000 0.17555 28 A12 0.02095 0.00436 0.02175 0.24981 29 A13 -0.08076 -0.08984 -0.00458 0.34430 30 A14 -0.05571 -0.03947 0.00125 0.34433 31 A15 -0.00103 0.04332 0.00000 0.34436 32 A16 0.02490 0.02338 0.00000 0.34436 33 A17 0.01545 0.01144 0.00000 0.34441 34 A18 0.02095 0.00436 0.00000 0.34441 35 A19 -0.05299 0.03295 0.00133 0.34442 36 A20 0.03115 -0.01862 -0.00522 0.34466 37 A21 0.01970 -0.01455 0.00000 0.34598 38 A22 -0.01174 -0.02450 -0.00909 0.35081 39 A23 -0.02629 -0.02576 0.00000 0.38954 40 A24 -0.01487 -0.01170 -0.00315 0.39672 41 A25 0.14276 0.13457 0.00000 0.40859 42 A26 0.02561 0.03114 -0.02196 0.44227 43 A27 -0.03597 -0.00979 0.000001000.00000 44 A28 0.14276 0.13457 0.000001000.00000 45 A29 -0.03597 -0.00979 0.000001000.00000 46 A30 0.02561 0.03114 0.000001000.00000 47 D1 0.12521 0.13804 0.000001000.00000 48 D2 0.13628 0.14145 0.000001000.00000 49 D3 -0.02945 -0.04191 0.000001000.00000 50 D4 -0.01838 -0.03850 0.000001000.00000 51 D5 0.11550 0.10439 0.000001000.00000 52 D6 0.16329 0.10650 0.000001000.00000 53 D7 0.00624 0.00845 0.000001000.00000 54 D8 0.10340 0.10136 0.000001000.00000 55 D9 0.15118 0.10347 0.000001000.00000 56 D10 -0.00587 0.00542 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00711 0.00573 0.000001000.00000 59 D13 0.00935 0.00833 0.000001000.00000 60 D14 -0.00935 -0.00833 0.000001000.00000 61 D15 -0.00224 -0.00260 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00711 -0.00573 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00224 0.00260 0.000001000.00000 66 D20 -0.11550 -0.10439 0.000001000.00000 67 D21 -0.10340 -0.10136 0.000001000.00000 68 D22 -0.00624 -0.00845 0.000001000.00000 69 D23 0.00587 -0.00542 0.000001000.00000 70 D24 -0.16329 -0.10650 0.000001000.00000 71 D25 -0.15118 -0.10347 0.000001000.00000 72 D26 0.02945 0.04191 0.000001000.00000 73 D27 -0.12521 -0.13804 0.000001000.00000 74 D28 0.01838 0.03850 0.000001000.00000 75 D29 -0.13628 -0.14145 0.000001000.00000 76 D30 0.01014 0.02148 0.000001000.00000 77 D31 0.02121 0.02489 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01128 0.00018 0.000001000.00000 80 D34 0.00738 0.00690 0.000001000.00000 81 D35 -0.00738 -0.00690 0.000001000.00000 82 D36 -0.01866 -0.00672 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01128 -0.00018 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01866 0.00672 0.000001000.00000 87 D41 -0.01014 -0.02148 0.000001000.00000 88 D42 -0.02121 -0.02489 0.000001000.00000 RFO step: Lambda0=5.438678465D-05 Lambda=-2.92034067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04356326 RMS(Int)= 0.00089889 Iteration 2 RMS(Cart)= 0.00129146 RMS(Int)= 0.00029215 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00029215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029215 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59902 -0.00756 0.00000 -0.00269 -0.00269 2.59633 R2 2.03421 -0.00298 0.00000 -0.00293 -0.00293 2.03128 R3 2.03636 -0.00306 0.00000 -0.00250 -0.00250 2.03386 R4 2.61365 -0.01020 0.00000 -0.00395 -0.00395 2.60969 R5 2.03732 -0.00370 0.00000 -0.00134 -0.00134 2.03598 R6 4.72542 -0.00549 0.00000 -0.12888 -0.12887 4.59656 R7 2.03600 -0.00309 0.00000 -0.00362 -0.00362 2.03238 R8 2.03720 -0.00328 0.00000 -0.00286 -0.00286 2.03434 R9 2.61365 -0.01020 0.00000 -0.00395 -0.00395 2.60969 R10 2.03720 -0.00328 0.00000 -0.00286 -0.00286 2.03434 R11 2.03600 -0.00309 0.00000 -0.00362 -0.00362 2.03238 R12 2.59902 -0.00756 0.00000 -0.00269 -0.00269 2.59633 R13 2.03732 -0.00370 0.00000 -0.00134 -0.00134 2.03598 R14 2.03636 -0.00306 0.00000 -0.00250 -0.00250 2.03386 R15 2.03421 -0.00298 0.00000 -0.00293 -0.00293 2.03128 R16 4.70076 -0.00180 0.00000 -0.09148 -0.09149 4.60927 A1 2.11414 -0.00043 0.00000 -0.00126 -0.00132 2.11282 A2 2.08461 0.00010 0.00000 0.00252 0.00299 2.08760 A3 2.01716 0.00150 0.00000 0.00423 0.00378 2.02094 A4 2.11780 0.01122 0.00000 0.00920 0.00895 2.12675 A5 2.07950 -0.00616 0.00000 -0.00809 -0.00825 2.07125 A6 2.07302 -0.00593 0.00000 -0.00651 -0.00668 2.06634 A7 1.59157 0.00640 0.00000 0.04141 0.04102 1.63259 A8 2.09741 0.00073 0.00000 0.00307 0.00342 2.10084 A9 2.09414 -0.00144 0.00000 -0.00242 -0.00196 2.09218 A10 1.82194 -0.00300 0.00000 -0.02749 -0.02748 1.79446 A11 1.69496 -0.00794 0.00000 -0.03773 -0.03775 1.65722 A12 2.00402 0.00249 0.00000 0.00889 0.00795 2.01197 A13 1.59157 0.00640 0.00000 0.04141 0.04102 1.63259 A14 1.69496 -0.00794 0.00000 -0.03773 -0.03775 1.65722 A15 1.82194 -0.00300 0.00000 -0.02749 -0.02748 1.79446 A16 2.09414 -0.00144 0.00000 -0.00242 -0.00196 2.09218 A17 2.09741 0.00073 0.00000 0.00307 0.00342 2.10084 A18 2.00402 0.00249 0.00000 0.00889 0.00795 2.01197 A19 2.11780 0.01122 0.00000 0.00920 0.00895 2.12675 A20 2.07302 -0.00593 0.00000 -0.00651 -0.00668 2.06634 A21 2.07950 -0.00616 0.00000 -0.00809 -0.00825 2.07125 A22 2.08461 0.00010 0.00000 0.00252 0.00299 2.08760 A23 2.11414 -0.00043 0.00000 -0.00126 -0.00132 2.11282 A24 2.01716 0.00150 0.00000 0.00423 0.00378 2.02094 A25 1.59644 0.00572 0.00000 0.03445 0.03402 1.63045 A26 1.73873 -0.00033 0.00000 -0.00461 -0.00445 1.73428 A27 1.72354 -0.00875 0.00000 -0.04567 -0.04568 1.67786 A28 1.59644 0.00572 0.00000 0.03445 0.03402 1.63045 A29 1.72354 -0.00875 0.00000 -0.04567 -0.04568 1.67786 A30 1.73873 -0.00033 0.00000 -0.00461 -0.00445 1.73428 D1 -2.96914 -0.00845 0.00000 -0.05418 -0.05435 -3.02349 D2 0.34626 -0.00194 0.00000 -0.01729 -0.01735 0.32890 D3 -0.23034 -0.00476 0.00000 -0.03752 -0.03755 -0.26789 D4 3.08506 0.00175 0.00000 -0.00063 -0.00056 3.08450 D5 -1.52811 0.01113 0.00000 0.06607 0.06630 -1.46181 D6 2.88000 0.01056 0.00000 0.07223 0.07235 2.95235 D7 0.19832 0.00553 0.00000 0.04636 0.04635 0.24467 D8 1.44031 0.00462 0.00000 0.02915 0.02925 1.46956 D9 -0.43477 0.00405 0.00000 0.03531 0.03530 -0.39947 D10 -3.11644 -0.00099 0.00000 0.00944 0.00930 -3.10715 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10175 -0.00123 0.00000 0.00037 -0.00011 2.10164 D13 -2.12273 -0.00223 0.00000 -0.01121 -0.01086 -2.13359 D14 2.12273 0.00223 0.00000 0.01121 0.01086 2.13359 D15 -2.05871 0.00100 0.00000 0.01158 0.01075 -2.04796 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10175 0.00123 0.00000 -0.00037 0.00011 -2.10164 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05871 -0.00100 0.00000 -0.01158 -0.01075 2.04796 D20 1.52811 -0.01113 0.00000 -0.06607 -0.06630 1.46181 D21 -1.44031 -0.00462 0.00000 -0.02915 -0.02925 -1.46956 D22 -0.19832 -0.00553 0.00000 -0.04636 -0.04635 -0.24467 D23 3.11644 0.00099 0.00000 -0.00944 -0.00930 3.10715 D24 -2.88000 -0.01056 0.00000 -0.07223 -0.07235 -2.95235 D25 0.43477 -0.00405 0.00000 -0.03531 -0.03530 0.39947 D26 0.23034 0.00476 0.00000 0.03752 0.03755 0.26789 D27 2.96914 0.00845 0.00000 0.05418 0.05435 3.02349 D28 -3.08506 -0.00175 0.00000 0.00063 0.00056 -3.08450 D29 -0.34626 0.00194 0.00000 0.01729 0.01735 -0.32890 D30 1.53084 -0.01155 0.00000 -0.07002 -0.07021 1.46063 D31 -1.43695 -0.00504 0.00000 -0.03313 -0.03322 -1.47017 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09602 -0.00017 0.00000 -0.00378 -0.00330 -2.09931 D34 2.12809 0.00075 0.00000 0.00551 0.00558 2.13368 D35 -2.12809 -0.00075 0.00000 -0.00551 -0.00558 -2.13368 D36 2.05907 -0.00092 0.00000 -0.00929 -0.00888 2.05020 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09602 0.00017 0.00000 0.00378 0.00330 2.09931 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05907 0.00092 0.00000 0.00929 0.00888 -2.05020 D41 -1.53084 0.01155 0.00000 0.07002 0.07021 -1.46063 D42 1.43695 0.00504 0.00000 0.03313 0.03322 1.47017 Item Value Threshold Converged? Maximum Force 0.011552 0.000450 NO RMS Force 0.005300 0.000300 NO Maximum Displacement 0.105093 0.001800 NO RMS Displacement 0.043643 0.001200 NO Predicted change in Energy=-1.051868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.594068 2.145086 1.395339 2 6 0 3.089006 0.890454 1.637123 3 6 0 3.372475 -0.180632 0.812772 4 6 0 1.614709 0.380344 -0.772188 5 6 0 1.207984 1.490766 -0.058977 6 6 0 1.831440 2.707613 -0.194005 7 1 0 3.455141 2.944180 2.100726 8 1 0 2.305757 0.780632 2.368723 9 1 0 0.517191 1.351437 0.755991 10 1 0 2.483614 2.880861 -1.032468 11 1 0 1.439664 3.587401 0.283389 12 1 0 4.412464 2.265285 0.706758 13 1 0 3.113505 -1.180625 1.112138 14 1 0 4.171464 -0.108052 0.094959 15 1 0 2.279403 0.495782 -1.611094 16 1 0 1.010964 -0.509618 -0.783702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373917 0.000000 3 C 2.407790 1.380990 0.000000 4 C 3.424960 2.870286 2.432393 0.000000 5 C 2.869942 2.602955 2.870286 1.380990 0.000000 6 C 2.439120 2.869942 3.424960 2.407790 1.373917 7 H 1.074905 2.137000 3.380844 4.267795 3.438960 8 H 2.113991 1.077395 2.117286 3.240849 2.757377 9 H 3.241267 2.757377 3.240849 2.117286 1.077395 10 H 2.769244 3.384513 3.683439 2.659948 2.123035 11 H 2.821021 3.438960 4.267795 3.380844 2.137000 12 H 1.076273 2.123035 2.659948 3.683439 3.384513 13 H 3.372165 2.136722 1.075487 2.869442 3.484086 14 H 2.664772 2.132370 1.076525 2.743624 3.370776 15 H 3.672490 3.370776 2.743624 1.076525 2.132370 16 H 4.297452 3.484086 2.869442 1.075487 2.136722 6 7 8 9 10 6 C 0.000000 7 H 2.821021 0.000000 8 H 3.241267 2.464517 0.000000 9 H 2.113991 3.602317 2.475013 0.000000 10 H 1.076273 3.280972 4.001336 3.066682 0.000000 11 H 1.074905 2.789013 3.602317 2.464517 1.822227 12 H 2.769244 1.822227 3.066682 4.001336 2.669139 13 H 4.297452 4.255353 2.465358 3.644039 4.635921 14 H 3.672490 3.721873 3.072560 3.990085 3.612967 15 H 2.664772 4.599415 3.990085 3.072560 2.462744 16 H 3.372165 5.120805 3.644039 2.465358 3.704851 11 12 13 14 15 11 H 0.000000 12 H 3.280972 0.000000 13 H 5.120805 3.704851 0.000000 14 H 4.599415 2.462744 1.817785 0.000000 15 H 3.721873 3.612967 3.304854 2.618230 0.000000 16 H 4.255353 4.635921 2.909491 3.304854 1.817785 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.200028 -1.202468 1.219560 2 6 0 0.464069 -0.002504 1.301477 3 6 0 -0.200028 1.205319 1.216196 4 6 0 -0.200028 1.205319 -1.216196 5 6 0 0.464069 -0.002504 -1.301477 6 6 0 -0.200028 -1.202468 -1.219560 7 1 0 0.310711 -2.131963 1.394506 8 1 0 1.539562 -0.001442 1.237506 9 1 0 1.539562 -0.001442 -1.237506 10 1 0 -1.269854 -1.227125 -1.334570 11 1 0 0.310711 -2.131963 -1.394506 12 1 0 -1.269854 -1.227125 1.334570 13 1 0 0.307611 2.122962 1.454746 14 1 0 -1.272111 1.235487 1.309115 15 1 0 -1.272111 1.235487 -1.309115 16 1 0 0.307611 2.122962 -1.454746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4848897 3.3936052 2.2552330 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5337703128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.580979212 A.U. after 13 cycles Convg = 0.8688D-08 -V/T = 2.0023 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 -0.011459999 -0.000376144 -0.002242094 2 6 0.025639013 -0.003013481 0.002464303 3 6 -0.013147574 0.003453106 -0.002529949 4 6 0.004117935 -0.002057031 0.013038195 5 6 -0.004464728 0.006593864 -0.024679951 6 6 0.002495459 -0.004829906 0.010341409 7 1 -0.003730711 -0.000182703 -0.003429441 8 1 0.005728712 -0.001154148 0.002387076 9 1 -0.002887368 0.001595599 -0.005381961 10 1 0.000168765 -0.000541738 0.002612797 11 1 0.003334627 -0.002437544 0.002941308 12 1 -0.002648713 0.000357436 0.000072304 13 1 -0.005691106 0.002227818 -0.004437227 14 1 -0.001760981 0.000944879 0.001338850 15 1 -0.000867666 0.000659785 0.002144343 16 1 0.005174336 -0.001239793 0.005360038 ------------------------------------------------------------------- Cartesian Forces: Max 0.025639013 RMS 0.006879114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009490074 RMS 0.004007680 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.12256 0.00600 0.01200 0.01717 0.01931 Eigenvalues --- 0.02167 0.03613 0.04913 0.05515 0.05670 Eigenvalues --- 0.06035 0.06243 0.06494 0.06587 0.07272 Eigenvalues --- 0.07684 0.07787 0.07851 0.07897 0.08554 Eigenvalues --- 0.08890 0.09398 0.13183 0.13540 0.15604 Eigenvalues --- 0.15649 0.17873 0.25077 0.34431 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34465 0.34598 0.35079 0.38908 0.39715 Eigenvalues --- 0.40866 0.441921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D2 D29 D1 1 0.65831 -0.52620 0.14229 -0.14229 0.14113 D27 R12 R1 A28 A25 1 -0.14113 0.13281 0.13281 0.12878 0.12878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04010 0.13281 -0.00031 -0.12256 2 R2 0.00086 0.00491 0.00000 0.00600 3 R3 0.00012 -0.00449 -0.02468 0.01200 4 R4 -0.05229 -0.09756 0.00000 0.01717 5 R5 -0.00213 -0.01837 0.00000 0.01931 6 R6 0.64993 0.65831 0.00744 0.02167 7 R7 -0.00620 0.00385 0.00000 0.03613 8 R8 -0.00509 -0.00425 0.00000 0.04913 9 R9 -0.05229 -0.09756 0.00301 0.05515 10 R10 -0.00509 -0.00425 0.00000 0.05670 11 R11 -0.00620 0.00385 -0.01223 0.06035 12 R12 0.04010 0.13281 0.00000 0.06243 13 R13 -0.00213 -0.01837 0.00075 0.06494 14 R14 0.00012 -0.00449 0.00237 0.06587 15 R15 0.00086 0.00491 0.00000 0.07272 16 R16 -0.51666 -0.52620 0.00000 0.07684 17 A1 -0.02765 -0.02583 -0.00262 0.07787 18 A2 -0.00877 -0.02269 -0.00006 0.07851 19 A3 -0.01404 -0.01095 0.00000 0.07897 20 A4 -0.05188 0.03430 -0.00248 0.08554 21 A5 0.01933 -0.01493 0.00434 0.08890 22 A6 0.02946 -0.01912 0.00000 0.09398 23 A7 -0.07635 -0.09389 0.00903 0.13183 24 A8 0.01458 0.00996 0.00000 0.13540 25 A9 0.02419 0.02256 0.00000 0.15604 26 A10 -0.00419 0.04594 0.00017 0.15649 27 A11 -0.05811 -0.03574 0.00000 0.17873 28 A12 0.01969 0.00362 0.01378 0.25077 29 A13 -0.07635 -0.09389 -0.00275 0.34431 30 A14 -0.05811 -0.03574 -0.00108 0.34434 31 A15 -0.00419 0.04594 0.00000 0.34436 32 A16 0.02419 0.02256 0.00000 0.34436 33 A17 0.01458 0.00996 0.00000 0.34441 34 A18 0.01969 0.00362 0.00000 0.34441 35 A19 -0.05188 0.03430 0.00092 0.34442 36 A20 0.02946 -0.01912 -0.00343 0.34465 37 A21 0.01933 -0.01493 0.00000 0.34598 38 A22 -0.00877 -0.02269 -0.00597 0.35079 39 A23 -0.02765 -0.02583 0.00000 0.38908 40 A24 -0.01404 -0.01095 -0.00296 0.39715 41 A25 0.14616 0.12878 0.00000 0.40866 42 A26 0.02524 0.03335 -0.01465 0.44192 43 A27 -0.04035 -0.00617 0.000001000.00000 44 A28 0.14616 0.12878 0.000001000.00000 45 A29 -0.04035 -0.00617 0.000001000.00000 46 A30 0.02524 0.03335 0.000001000.00000 47 D1 0.12149 0.14113 0.000001000.00000 48 D2 0.13474 0.14229 0.000001000.00000 49 D3 -0.03260 -0.03933 0.000001000.00000 50 D4 -0.01935 -0.03817 0.000001000.00000 51 D5 0.11813 0.09769 0.000001000.00000 52 D6 0.16778 0.10017 0.000001000.00000 53 D7 0.00912 0.00412 0.000001000.00000 54 D8 0.10378 0.09700 0.000001000.00000 55 D9 0.15343 0.09948 0.000001000.00000 56 D10 -0.00523 0.00343 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00689 0.00559 0.000001000.00000 59 D13 0.00914 0.00852 0.000001000.00000 60 D14 -0.00914 -0.00852 0.000001000.00000 61 D15 -0.00225 -0.00293 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00689 -0.00559 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00225 0.00293 0.000001000.00000 66 D20 -0.11813 -0.09769 0.000001000.00000 67 D21 -0.10378 -0.09700 0.000001000.00000 68 D22 -0.00912 -0.00412 0.000001000.00000 69 D23 0.00523 -0.00343 0.000001000.00000 70 D24 -0.16778 -0.10017 0.000001000.00000 71 D25 -0.15343 -0.09948 0.000001000.00000 72 D26 0.03260 0.03933 0.000001000.00000 73 D27 -0.12149 -0.14113 0.000001000.00000 74 D28 0.01935 0.03817 0.000001000.00000 75 D29 -0.13474 -0.14229 0.000001000.00000 76 D30 0.00477 0.02542 0.000001000.00000 77 D31 0.01802 0.02658 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00907 0.00331 0.000001000.00000 80 D34 0.00999 0.00923 0.000001000.00000 81 D35 -0.00999 -0.00923 0.000001000.00000 82 D36 -0.01906 -0.00592 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00907 -0.00331 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01906 0.00592 0.000001000.00000 87 D41 -0.00477 -0.02542 0.000001000.00000 88 D42 -0.01802 -0.02658 0.000001000.00000 RFO step: Lambda0=7.595398092D-07 Lambda=-2.28548654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04212962 RMS(Int)= 0.00084461 Iteration 2 RMS(Cart)= 0.00129064 RMS(Int)= 0.00021278 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00021278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021278 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59633 -0.00592 0.00000 -0.00185 -0.00185 2.59448 R2 2.03128 -0.00190 0.00000 -0.00182 -0.00182 2.02945 R3 2.03386 -0.00202 0.00000 -0.00191 -0.00191 2.03196 R4 2.60969 -0.00644 0.00000 -0.00332 -0.00332 2.60637 R5 2.03598 -0.00243 0.00000 -0.00107 -0.00107 2.03491 R6 4.59656 -0.00703 0.00000 -0.12514 -0.12512 4.47143 R7 2.03238 -0.00194 0.00000 -0.00227 -0.00227 2.03011 R8 2.03434 -0.00214 0.00000 -0.00206 -0.00206 2.03227 R9 2.60969 -0.00644 0.00000 -0.00332 -0.00332 2.60637 R10 2.03434 -0.00214 0.00000 -0.00206 -0.00206 2.03227 R11 2.03238 -0.00194 0.00000 -0.00227 -0.00227 2.03011 R12 2.59633 -0.00592 0.00000 -0.00185 -0.00185 2.59448 R13 2.03598 -0.00243 0.00000 -0.00107 -0.00107 2.03491 R14 2.03386 -0.00202 0.00000 -0.00191 -0.00191 2.03196 R15 2.03128 -0.00190 0.00000 -0.00182 -0.00182 2.02945 R16 4.60927 -0.00276 0.00000 -0.10857 -0.10858 4.50069 A1 2.11282 -0.00032 0.00000 -0.00193 -0.00215 2.11067 A2 2.08760 0.00018 0.00000 0.00071 0.00118 2.08878 A3 2.02094 0.00093 0.00000 0.00201 0.00179 2.02274 A4 2.12675 0.00671 0.00000 0.00255 0.00230 2.12904 A5 2.07125 -0.00387 0.00000 -0.00508 -0.00522 2.06603 A6 2.06634 -0.00370 0.00000 -0.00386 -0.00402 2.06231 A7 1.63259 0.00503 0.00000 0.04001 0.03973 1.67231 A8 2.10084 0.00046 0.00000 0.00120 0.00137 2.10220 A9 2.09218 -0.00093 0.00000 -0.00234 -0.00193 2.09025 A10 1.79446 -0.00196 0.00000 -0.01802 -0.01804 1.77643 A11 1.65722 -0.00595 0.00000 -0.03400 -0.03397 1.62325 A12 2.01197 0.00151 0.00000 0.00524 0.00469 2.01666 A13 1.63259 0.00503 0.00000 0.04001 0.03973 1.67231 A14 1.65722 -0.00595 0.00000 -0.03400 -0.03397 1.62325 A15 1.79446 -0.00196 0.00000 -0.01802 -0.01804 1.77643 A16 2.09218 -0.00093 0.00000 -0.00234 -0.00193 2.09025 A17 2.10084 0.00046 0.00000 0.00120 0.00137 2.10220 A18 2.01197 0.00151 0.00000 0.00524 0.00469 2.01666 A19 2.12675 0.00671 0.00000 0.00255 0.00230 2.12904 A20 2.06634 -0.00370 0.00000 -0.00386 -0.00402 2.06231 A21 2.07125 -0.00387 0.00000 -0.00508 -0.00522 2.06603 A22 2.08760 0.00018 0.00000 0.00071 0.00118 2.08878 A23 2.11282 -0.00032 0.00000 -0.00193 -0.00215 2.11067 A24 2.02094 0.00093 0.00000 0.00201 0.00179 2.02274 A25 1.63045 0.00422 0.00000 0.03698 0.03666 1.66712 A26 1.73428 0.00015 0.00000 0.00189 0.00198 1.73626 A27 1.67786 -0.00678 0.00000 -0.04290 -0.04287 1.63499 A28 1.63045 0.00422 0.00000 0.03698 0.03666 1.66712 A29 1.67786 -0.00678 0.00000 -0.04290 -0.04287 1.63499 A30 1.73428 0.00015 0.00000 0.00189 0.00198 1.73626 D1 -3.02349 -0.00671 0.00000 -0.04585 -0.04596 -3.06945 D2 0.32890 -0.00150 0.00000 -0.01006 -0.01011 0.31879 D3 -0.26789 -0.00412 0.00000 -0.04305 -0.04308 -0.31097 D4 3.08450 0.00108 0.00000 -0.00726 -0.00723 3.07726 D5 -1.46181 0.00905 0.00000 0.06941 0.06955 -1.39226 D6 2.95235 0.00808 0.00000 0.06518 0.06523 3.01758 D7 0.24467 0.00496 0.00000 0.05311 0.05310 0.29777 D8 1.46956 0.00384 0.00000 0.03358 0.03363 1.50319 D9 -0.39947 0.00286 0.00000 0.02934 0.02932 -0.37015 D10 -3.10715 -0.00025 0.00000 0.01728 0.01719 -3.08996 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10164 -0.00098 0.00000 -0.00107 -0.00145 2.10019 D13 -2.13359 -0.00161 0.00000 -0.00968 -0.00953 -2.14311 D14 2.13359 0.00161 0.00000 0.00968 0.00953 2.14311 D15 -2.04796 0.00063 0.00000 0.00861 0.00807 -2.03989 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10164 0.00098 0.00000 0.00107 0.00145 -2.10019 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04796 -0.00063 0.00000 -0.00861 -0.00807 2.03989 D20 1.46181 -0.00905 0.00000 -0.06941 -0.06955 1.39226 D21 -1.46956 -0.00384 0.00000 -0.03358 -0.03363 -1.50319 D22 -0.24467 -0.00496 0.00000 -0.05311 -0.05310 -0.29777 D23 3.10715 0.00025 0.00000 -0.01728 -0.01719 3.08996 D24 -2.95235 -0.00808 0.00000 -0.06518 -0.06523 -3.01758 D25 0.39947 -0.00286 0.00000 -0.02934 -0.02932 0.37015 D26 0.26789 0.00412 0.00000 0.04305 0.04308 0.31097 D27 3.02349 0.00671 0.00000 0.04585 0.04596 3.06945 D28 -3.08450 -0.00108 0.00000 0.00726 0.00723 -3.07726 D29 -0.32890 0.00150 0.00000 0.01006 0.01011 -0.31879 D30 1.46063 -0.00949 0.00000 -0.07108 -0.07121 1.38943 D31 -1.47017 -0.00429 0.00000 -0.03529 -0.03536 -1.50552 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09931 0.00004 0.00000 -0.00095 -0.00049 -2.09980 D34 2.13368 0.00068 0.00000 0.00695 0.00721 2.14088 D35 -2.13368 -0.00068 0.00000 -0.00695 -0.00721 -2.14088 D36 2.05020 -0.00064 0.00000 -0.00791 -0.00769 2.04250 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09931 -0.00004 0.00000 0.00095 0.00049 2.09980 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05020 0.00064 0.00000 0.00791 0.00769 -2.04250 D41 -1.46063 0.00949 0.00000 0.07108 0.07121 -1.38943 D42 1.47017 0.00429 0.00000 0.03529 0.03536 1.50552 Item Value Threshold Converged? Maximum Force 0.009490 0.000450 NO RMS Force 0.004008 0.000300 NO Maximum Displacement 0.107908 0.001800 NO RMS Displacement 0.042101 0.001200 NO Predicted change in Energy=-8.338986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.571250 2.151344 1.378769 2 6 0 3.109570 0.886200 1.645636 3 6 0 3.346142 -0.172600 0.794011 4 6 0 1.636225 0.373105 -0.747804 5 6 0 1.197634 1.496377 -0.078338 6 6 0 1.850145 2.700620 -0.173135 7 1 0 3.434353 2.949225 2.084454 8 1 0 2.362859 0.764992 2.411987 9 1 0 0.468697 1.369498 0.704039 10 1 0 2.538171 2.871145 -0.981674 11 1 0 1.457594 3.580091 0.302030 12 1 0 4.358966 2.290055 0.660119 13 1 0 3.073717 -1.171905 1.079081 14 1 0 4.119079 -0.096960 0.050100 15 1 0 2.327676 0.474751 -1.565191 16 1 0 1.046771 -0.525023 -0.748597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372937 0.000000 3 C 2.406934 1.379234 0.000000 4 C 3.380646 2.857021 2.366180 0.000000 5 C 2.861153 2.645733 2.857021 1.379234 0.000000 6 C 2.381662 2.861153 3.380646 2.406934 1.372937 7 H 1.073940 2.134039 3.379174 4.229816 3.433854 8 H 2.109435 1.076830 2.112763 3.265862 2.845065 9 H 3.269921 2.845065 3.265862 2.112763 1.076830 10 H 2.675268 3.342045 3.615281 2.666159 2.122037 11 H 2.769156 3.433854 4.229816 3.379174 2.134039 12 H 1.075265 2.122037 2.666159 3.615281 3.342045 13 H 3.373624 2.134963 1.074286 2.791227 3.461075 14 H 2.668398 2.128719 1.075433 2.649939 3.330174 15 H 3.608926 3.330174 2.649939 1.075433 2.128719 16 H 4.249896 3.461075 2.791227 1.074286 2.134963 6 7 8 9 10 6 C 0.000000 7 H 2.769156 0.000000 8 H 3.269921 2.454842 0.000000 9 H 2.109435 3.632658 2.621138 0.000000 10 H 1.075265 3.195368 3.997943 3.062564 0.000000 11 H 1.073940 2.735434 3.632658 2.454842 1.821577 12 H 2.675268 1.821577 3.062564 3.997943 2.519612 13 H 4.249896 4.257294 2.456324 3.658622 4.569439 14 H 3.608926 3.726485 3.066884 3.987910 3.517595 15 H 2.668398 4.546171 3.987910 3.066884 2.475380 16 H 3.373624 5.079087 3.658622 2.456324 3.716525 11 12 13 14 15 11 H 0.000000 12 H 3.195368 0.000000 13 H 5.079087 3.716525 0.000000 14 H 4.546171 2.475380 1.818540 0.000000 15 H 3.726485 3.517595 3.203159 2.478940 0.000000 16 H 4.257294 4.569439 2.804883 3.203159 1.818540 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.196530 -1.202358 1.190831 2 6 0 0.456776 -0.002061 1.322867 3 6 0 -0.196530 1.204563 1.183090 4 6 0 -0.196530 1.204563 -1.183090 5 6 0 0.456776 -0.002061 -1.322867 6 6 0 -0.196530 -1.202358 -1.190831 7 1 0 0.313414 -2.130806 1.367717 8 1 0 1.533535 -0.001419 1.310569 9 1 0 1.533535 -0.001419 -1.310569 10 1 0 -1.269079 -1.235141 -1.259806 11 1 0 0.313414 -2.130806 -1.367717 12 1 0 -1.269079 -1.235141 1.259806 13 1 0 0.309725 2.126345 1.402442 14 1 0 -1.269894 1.240155 1.239470 15 1 0 -1.269894 1.240155 -1.239470 16 1 0 0.309725 2.126345 -1.402442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4945557 3.4709688 2.2859697 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5472687220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.589225090 A.U. after 11 cycles Convg = 0.2294D-08 -V/T = 2.0021 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 -0.010478232 0.000452818 -0.002865464 2 6 0.019678283 -0.001762735 0.002038495 3 6 -0.012867914 0.002761347 -0.004777178 4 6 0.005991285 -0.003257402 0.012227981 5 6 -0.003381902 0.005596721 -0.018754652 6 6 0.003315207 -0.003949237 0.009571948 7 1 -0.002677343 0.000055739 -0.002325112 8 1 0.004668432 -0.001029101 0.002236317 9 1 -0.002656586 0.001308615 -0.004368581 10 1 -0.000373198 -0.000066332 0.001365455 11 1 0.002327274 -0.001541441 0.002187504 12 1 -0.001291461 0.000226723 0.000537467 13 1 -0.003925704 0.001441809 -0.002967131 14 1 -0.000430605 0.000190965 0.001518133 15 1 -0.001346933 0.000483402 0.000691890 16 1 0.003449397 -0.000911890 0.003682927 ------------------------------------------------------------------- Cartesian Forces: Max 0.019678283 RMS 0.005700866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007417934 RMS 0.002949132 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.12261 0.00596 0.01293 0.01658 0.01944 Eigenvalues --- 0.02190 0.03685 0.05064 0.05421 0.05698 Eigenvalues --- 0.06214 0.06287 0.06429 0.06605 0.07165 Eigenvalues --- 0.07722 0.07817 0.07886 0.07970 0.08767 Eigenvalues --- 0.09006 0.09133 0.13254 0.14004 0.15486 Eigenvalues --- 0.15527 0.18173 0.25109 0.34432 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34465 0.34598 0.35079 0.38862 0.39730 Eigenvalues --- 0.40867 0.442391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D1 D27 D2 1 0.66895 -0.51898 0.14297 -0.14297 0.14273 D29 R12 R1 A28 A25 1 -0.14273 0.13250 0.13250 0.12365 0.12365 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03973 0.13250 -0.00156 -0.12261 2 R2 0.00087 0.00497 0.00000 0.00596 3 R3 0.00012 -0.00443 -0.01995 0.01293 4 R4 -0.05156 -0.09709 0.00000 0.01658 5 R5 -0.00209 -0.01834 0.00000 0.01944 6 R6 0.64206 0.66895 0.00627 0.02190 7 R7 -0.00620 0.00394 0.00000 0.03685 8 R8 -0.00509 -0.00419 0.00000 0.05064 9 R9 -0.05156 -0.09709 0.00136 0.05421 10 R10 -0.00509 -0.00419 0.00000 0.05698 11 R11 -0.00620 0.00394 -0.00792 0.06214 12 R12 0.03973 0.13250 0.00000 0.06287 13 R13 -0.00209 -0.01834 0.00349 0.06429 14 R14 0.00012 -0.00443 0.00441 0.06605 15 R15 0.00087 0.00497 0.00000 0.07165 16 R16 -0.52340 -0.51898 0.00000 0.07722 17 A1 -0.03015 -0.02678 -0.00102 0.07817 18 A2 -0.00652 -0.02159 -0.00042 0.07886 19 A3 -0.01365 -0.01064 0.00000 0.07970 20 A4 -0.05140 0.03563 -0.00182 0.08767 21 A5 0.01937 -0.01532 0.00309 0.09006 22 A6 0.02801 -0.01961 0.00000 0.09133 23 A7 -0.07285 -0.09721 0.00614 0.13254 24 A8 0.01411 0.00916 0.00000 0.14004 25 A9 0.02406 0.02202 0.00000 0.15486 26 A10 -0.00584 0.04808 0.00021 0.15527 27 A11 -0.05963 -0.03280 0.00000 0.18173 28 A12 0.01862 0.00337 0.00889 0.25109 29 A13 -0.07285 -0.09721 -0.00134 0.34432 30 A14 -0.05963 -0.03280 -0.00102 0.34434 31 A15 -0.00584 0.04808 0.00000 0.34436 32 A16 0.02406 0.02202 0.00000 0.34436 33 A17 0.01411 0.00916 0.00000 0.34441 34 A18 0.01862 0.00337 0.00000 0.34441 35 A19 -0.05140 0.03563 0.00061 0.34442 36 A20 0.02801 -0.01961 -0.00219 0.34465 37 A21 0.01937 -0.01532 0.00000 0.34598 38 A22 -0.00652 -0.02159 -0.00393 0.35079 39 A23 -0.03015 -0.02678 0.00000 0.38862 40 A24 -0.01365 -0.01064 -0.00198 0.39730 41 A25 0.14900 0.12365 0.00000 0.40867 42 A26 0.02524 0.03518 -0.00842 0.44239 43 A27 -0.04318 -0.00306 0.000001000.00000 44 A28 0.14900 0.12365 0.000001000.00000 45 A29 -0.04318 -0.00306 0.000001000.00000 46 A30 0.02524 0.03518 0.000001000.00000 47 D1 0.11937 0.14297 0.000001000.00000 48 D2 0.13396 0.14273 0.000001000.00000 49 D3 -0.03517 -0.03717 0.000001000.00000 50 D4 -0.02058 -0.03741 0.000001000.00000 51 D5 0.11992 0.09244 0.000001000.00000 52 D6 0.16999 0.09525 0.000001000.00000 53 D7 0.01175 0.00084 0.000001000.00000 54 D8 0.10422 0.09325 0.000001000.00000 55 D9 0.15429 0.09605 0.000001000.00000 56 D10 -0.00395 0.00164 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00672 0.00571 0.000001000.00000 59 D13 0.00949 0.00856 0.000001000.00000 60 D14 -0.00949 -0.00856 0.000001000.00000 61 D15 -0.00277 -0.00286 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00672 -0.00571 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00277 0.00286 0.000001000.00000 66 D20 -0.11992 -0.09244 0.000001000.00000 67 D21 -0.10422 -0.09325 0.000001000.00000 68 D22 -0.01175 -0.00084 0.000001000.00000 69 D23 0.00395 -0.00164 0.000001000.00000 70 D24 -0.16999 -0.09525 0.000001000.00000 71 D25 -0.15429 -0.09605 0.000001000.00000 72 D26 0.03517 0.03717 0.000001000.00000 73 D27 -0.11937 -0.14297 0.000001000.00000 74 D28 0.02058 0.03741 0.000001000.00000 75 D29 -0.13396 -0.14273 0.000001000.00000 76 D30 0.00097 0.02818 0.000001000.00000 77 D31 0.01556 0.02793 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00644 0.00614 0.000001000.00000 80 D34 0.01310 0.01220 0.000001000.00000 81 D35 -0.01310 -0.01220 0.000001000.00000 82 D36 -0.01954 -0.00606 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00644 -0.00614 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01954 0.00606 0.000001000.00000 87 D41 -0.00097 -0.02818 0.000001000.00000 88 D42 -0.01556 -0.02793 0.000001000.00000 RFO step: Lambda0=1.980603804D-05 Lambda=-1.66144903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.03948640 RMS(Int)= 0.00078910 Iteration 2 RMS(Cart)= 0.00124409 RMS(Int)= 0.00016848 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00016848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016848 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59448 -0.00357 0.00000 0.00146 0.00146 2.59593 R2 2.02945 -0.00115 0.00000 -0.00094 -0.00094 2.02851 R3 2.03196 -0.00128 0.00000 -0.00135 -0.00135 2.03061 R4 2.60637 -0.00320 0.00000 -0.00032 -0.00032 2.60605 R5 2.03491 -0.00153 0.00000 -0.00069 -0.00069 2.03422 R6 4.47143 -0.00709 0.00000 -0.12211 -0.12210 4.34933 R7 2.03011 -0.00113 0.00000 -0.00121 -0.00121 2.02889 R8 2.03227 -0.00135 0.00000 -0.00145 -0.00145 2.03082 R9 2.60637 -0.00320 0.00000 -0.00032 -0.00032 2.60605 R10 2.03227 -0.00135 0.00000 -0.00145 -0.00145 2.03082 R11 2.03011 -0.00113 0.00000 -0.00121 -0.00121 2.02889 R12 2.59448 -0.00357 0.00000 0.00146 0.00146 2.59593 R13 2.03491 -0.00153 0.00000 -0.00069 -0.00069 2.03422 R14 2.03196 -0.00128 0.00000 -0.00135 -0.00135 2.03061 R15 2.02945 -0.00115 0.00000 -0.00094 -0.00094 2.02851 R16 4.50069 -0.00304 0.00000 -0.11825 -0.11826 4.38243 A1 2.11067 -0.00018 0.00000 -0.00182 -0.00217 2.10850 A2 2.08878 0.00014 0.00000 -0.00097 -0.00058 2.08820 A3 2.02274 0.00049 0.00000 -0.00078 -0.00086 2.02188 A4 2.12904 0.00410 0.00000 -0.00040 -0.00064 2.12840 A5 2.06603 -0.00249 0.00000 -0.00377 -0.00389 2.06214 A6 2.06231 -0.00237 0.00000 -0.00275 -0.00288 2.05943 A7 1.67231 0.00381 0.00000 0.03815 0.03786 1.71017 A8 2.10220 0.00030 0.00000 0.00033 0.00035 2.10256 A9 2.09025 -0.00064 0.00000 -0.00297 -0.00267 2.08758 A10 1.77643 -0.00117 0.00000 -0.01042 -0.01042 1.76600 A11 1.62325 -0.00404 0.00000 -0.02678 -0.02669 1.59656 A12 2.01666 0.00080 0.00000 0.00138 0.00109 2.01776 A13 1.67231 0.00381 0.00000 0.03815 0.03786 1.71017 A14 1.62325 -0.00404 0.00000 -0.02678 -0.02669 1.59656 A15 1.77643 -0.00117 0.00000 -0.01042 -0.01042 1.76600 A16 2.09025 -0.00064 0.00000 -0.00297 -0.00267 2.08758 A17 2.10220 0.00030 0.00000 0.00033 0.00035 2.10256 A18 2.01666 0.00080 0.00000 0.00138 0.00109 2.01776 A19 2.12904 0.00410 0.00000 -0.00040 -0.00064 2.12840 A20 2.06231 -0.00237 0.00000 -0.00275 -0.00288 2.05943 A21 2.06603 -0.00249 0.00000 -0.00377 -0.00389 2.06214 A22 2.08878 0.00014 0.00000 -0.00097 -0.00058 2.08820 A23 2.11067 -0.00018 0.00000 -0.00182 -0.00217 2.10850 A24 2.02274 0.00049 0.00000 -0.00078 -0.00086 2.02188 A25 1.66712 0.00304 0.00000 0.03749 0.03717 1.70428 A26 1.73626 0.00035 0.00000 0.00614 0.00619 1.74245 A27 1.63499 -0.00479 0.00000 -0.03603 -0.03596 1.59903 A28 1.66712 0.00304 0.00000 0.03749 0.03717 1.70428 A29 1.63499 -0.00479 0.00000 -0.03603 -0.03596 1.59903 A30 1.73626 0.00035 0.00000 0.00614 0.00619 1.74245 D1 -3.06945 -0.00508 0.00000 -0.03908 -0.03917 -3.10861 D2 0.31879 -0.00111 0.00000 -0.00614 -0.00618 0.31261 D3 -0.31097 -0.00365 0.00000 -0.05001 -0.05003 -0.36100 D4 3.07726 0.00032 0.00000 -0.01708 -0.01704 3.06022 D5 -1.39226 0.00702 0.00000 0.06977 0.06988 -1.32238 D6 3.01758 0.00587 0.00000 0.05743 0.05747 3.07505 D7 0.29777 0.00444 0.00000 0.06051 0.06050 0.35828 D8 1.50319 0.00304 0.00000 0.03676 0.03681 1.54000 D9 -0.37015 0.00189 0.00000 0.02442 0.02440 -0.34575 D10 -3.08996 0.00046 0.00000 0.02751 0.02743 -3.06253 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10019 -0.00079 0.00000 -0.00239 -0.00267 2.09752 D13 -2.14311 -0.00121 0.00000 -0.00966 -0.00965 -2.15276 D14 2.14311 0.00121 0.00000 0.00966 0.00965 2.15276 D15 -2.03989 0.00042 0.00000 0.00727 0.00699 -2.03290 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10019 0.00079 0.00000 0.00239 0.00267 -2.09752 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03989 -0.00042 0.00000 -0.00727 -0.00699 2.03290 D20 1.39226 -0.00702 0.00000 -0.06977 -0.06988 1.32238 D21 -1.50319 -0.00304 0.00000 -0.03676 -0.03681 -1.54000 D22 -0.29777 -0.00444 0.00000 -0.06051 -0.06050 -0.35828 D23 3.08996 -0.00046 0.00000 -0.02751 -0.02743 3.06253 D24 -3.01758 -0.00587 0.00000 -0.05743 -0.05747 -3.07505 D25 0.37015 -0.00189 0.00000 -0.02442 -0.02440 0.34575 D26 0.31097 0.00365 0.00000 0.05001 0.05003 0.36100 D27 3.06945 0.00508 0.00000 0.03908 0.03917 3.10861 D28 -3.07726 -0.00032 0.00000 0.01708 0.01704 -3.06022 D29 -0.31879 0.00111 0.00000 0.00614 0.00618 -0.31261 D30 1.38943 -0.00742 0.00000 -0.07009 -0.07021 1.31921 D31 -1.50552 -0.00345 0.00000 -0.03716 -0.03723 -1.54275 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09980 0.00018 0.00000 0.00146 0.00187 -2.09793 D34 2.14088 0.00068 0.00000 0.00924 0.00959 2.15047 D35 -2.14088 -0.00068 0.00000 -0.00924 -0.00959 -2.15047 D36 2.04250 -0.00050 0.00000 -0.00777 -0.00772 2.03478 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09980 -0.00018 0.00000 -0.00146 -0.00187 2.09793 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04250 0.00050 0.00000 0.00777 0.00772 -2.03478 D41 -1.38943 0.00742 0.00000 0.07009 0.07021 -1.31921 D42 1.50552 0.00345 0.00000 0.03716 0.03723 1.54275 Item Value Threshold Converged? Maximum Force 0.007418 0.000450 NO RMS Force 0.002949 0.000300 NO Maximum Displacement 0.112142 0.001800 NO RMS Displacement 0.039427 0.001200 NO Predicted change in Energy=-6.285109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.546180 2.158548 1.361102 2 6 0 3.129478 0.882325 1.652115 3 6 0 3.320224 -0.165268 0.775770 4 6 0 1.657000 0.365535 -0.723944 5 6 0 1.189356 1.501498 -0.097274 6 6 0 1.870299 2.693390 -0.150025 7 1 0 3.415351 2.954537 2.069314 8 1 0 2.422202 0.749106 2.452609 9 1 0 0.422507 1.387291 0.649504 10 1 0 2.587446 2.861631 -0.932365 11 1 0 1.474468 3.573952 0.319238 12 1 0 4.307168 2.312797 0.618291 13 1 0 3.040268 -1.164205 1.052287 14 1 0 4.072037 -0.088223 0.011736 15 1 0 2.368808 0.455347 -1.524049 16 1 0 1.076058 -0.537345 -0.718823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373708 0.000000 3 C 2.407029 1.379064 0.000000 4 C 3.336362 2.842695 2.301566 0.000000 5 C 2.848368 2.684737 2.842695 1.379064 0.000000 6 C 2.319081 2.848368 3.336362 2.407029 1.373708 7 H 1.073443 2.133035 3.378681 4.194879 3.429356 8 H 2.107425 1.076465 2.110525 3.289855 2.930514 9 H 3.295230 2.930514 3.289855 2.110525 1.076465 10 H 2.583310 3.300150 3.552015 2.672015 2.121791 11 H 2.716771 3.429356 4.194879 3.378681 2.133035 12 H 1.074552 2.121791 2.672015 3.552015 3.300150 13 H 3.375204 2.134488 1.073645 2.721862 3.442868 14 H 2.673068 2.126317 1.074665 2.565058 3.293774 15 H 3.551224 3.293774 2.565058 1.074665 2.126317 16 H 4.206593 3.442868 2.721862 1.073645 2.134488 6 7 8 9 10 6 C 0.000000 7 H 2.716771 0.000000 8 H 3.295230 2.448915 0.000000 9 H 2.107425 3.664591 2.767173 0.000000 10 H 1.074552 3.115146 3.993509 3.059893 0.000000 11 H 1.073443 2.685790 3.664591 2.448915 1.820064 12 H 2.583310 1.820064 3.059893 3.993509 2.379747 13 H 4.206593 4.258998 2.450239 3.677641 4.511236 14 H 3.551224 3.731387 3.062831 3.987851 3.434673 15 H 2.673068 4.500384 3.987851 3.062831 2.487588 16 H 3.375204 5.043732 3.677641 2.450239 3.725981 11 12 13 14 15 11 H 0.000000 12 H 3.115146 0.000000 13 H 5.043732 3.725981 0.000000 14 H 4.500384 2.487588 1.817974 0.000000 15 H 3.731387 3.434673 3.116299 2.356925 0.000000 16 H 4.258998 4.511236 2.718070 3.116299 1.817974 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.192572 -1.202707 1.159541 2 6 0 0.448479 -0.001582 1.342369 3 6 0 -0.192572 1.204306 1.150783 4 6 0 -0.192572 1.204306 -1.150783 5 6 0 0.448479 -0.001582 -1.342369 6 6 0 -0.192572 -1.202707 -1.159541 7 1 0 0.315309 -2.130456 1.342895 8 1 0 1.524154 -0.001085 1.383587 9 1 0 1.524154 -0.001085 -1.383587 10 1 0 -1.265965 -1.242317 -1.189874 11 1 0 0.315309 -2.130456 -1.342895 12 1 0 -1.265965 -1.242317 1.189874 13 1 0 0.312591 2.128511 1.359035 14 1 0 -1.266100 1.245245 1.178462 15 1 0 -1.266100 1.245245 -1.178462 16 1 0 0.312591 2.128511 -1.359035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5049354 3.5512548 2.3160192 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5341287588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.595375262 A.U. after 12 cycles Convg = 0.4876D-08 -V/T = 2.0020 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 -0.009114818 0.000380545 -0.002821943 2 6 0.014881817 -0.000883632 0.001241687 3 6 -0.011643109 0.002574761 -0.005198248 4 6 0.006271206 -0.003142436 0.010954918 5 6 -0.002125301 0.004544041 -0.014093468 6 6 0.003189537 -0.003546282 0.008272776 7 1 -0.001827464 0.000107983 -0.001464413 8 1 0.003719144 -0.000836422 0.001873162 9 1 -0.002208166 0.001055227 -0.003471436 10 1 -0.001040100 0.000328829 0.000218058 11 1 0.001496342 -0.000952781 0.001532631 12 1 -0.000049527 0.000012696 0.001111248 13 1 -0.002463612 0.000880346 -0.001771151 14 1 0.000621353 -0.000360933 0.001731131 15 1 -0.001778239 0.000404876 -0.000432559 16 1 0.002070937 -0.000566816 0.002317608 ------------------------------------------------------------------- Cartesian Forces: Max 0.014881817 RMS 0.004665746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005831898 RMS 0.002082652 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.12250 0.00593 0.01453 0.01593 0.01957 Eigenvalues --- 0.02212 0.03768 0.05152 0.05295 0.05797 Eigenvalues --- 0.06083 0.06310 0.06489 0.06851 0.06995 Eigenvalues --- 0.07794 0.07876 0.07949 0.08062 0.08917 Eigenvalues --- 0.09010 0.09151 0.13346 0.14501 0.15365 Eigenvalues --- 0.15399 0.18465 0.25117 0.34432 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34466 0.34598 0.35080 0.38815 0.39735 Eigenvalues --- 0.40874 0.442351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D1 D27 D2 1 0.67926 -0.51147 0.14397 -0.14397 0.14281 D29 R12 R1 A28 A25 1 -0.14281 0.13184 0.13184 0.11871 0.11871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03962 0.13184 -0.00207 -0.12250 2 R2 0.00100 0.00499 0.00000 0.00593 3 R3 0.00021 -0.00440 -0.01475 0.01453 4 R4 -0.05046 -0.09683 0.00000 0.01593 5 R5 -0.00198 -0.01831 0.00000 0.01957 6 R6 0.63608 0.67926 0.00508 0.02212 7 R7 -0.00607 0.00400 0.00000 0.03768 8 R8 -0.00499 -0.00415 0.00000 0.05152 9 R9 -0.05046 -0.09683 0.00054 0.05295 10 R10 -0.00499 -0.00415 0.00000 0.05797 11 R11 -0.00607 0.00400 -0.00333 0.06083 12 R12 0.03962 0.13184 0.00000 0.06310 13 R13 -0.00198 -0.01831 -0.00096 0.06489 14 R14 0.00021 -0.00440 -0.00557 0.06851 15 R15 0.00100 0.00499 0.00000 0.06995 16 R16 -0.52921 -0.51147 0.00000 0.07794 17 A1 -0.03340 -0.02848 0.00022 0.07876 18 A2 -0.00525 -0.02132 -0.00066 0.07949 19 A3 -0.01370 -0.01077 0.00000 0.08062 20 A4 -0.05110 0.03675 0.00000 0.08917 21 A5 0.01962 -0.01557 0.00161 0.09010 22 A6 0.02666 -0.02004 0.00186 0.09151 23 A7 -0.07036 -0.10033 0.00395 0.13346 24 A8 0.01413 0.00887 0.00000 0.14501 25 A9 0.02464 0.02197 0.00000 0.15365 26 A10 -0.00649 0.04959 0.00021 0.15399 27 A11 -0.06009 -0.03000 0.00000 0.18465 28 A12 0.01792 0.00358 0.00552 0.25117 29 A13 -0.07036 -0.10033 -0.00066 0.34432 30 A14 -0.06009 -0.03000 -0.00065 0.34434 31 A15 -0.00649 0.04959 0.00000 0.34436 32 A16 0.02464 0.02197 0.00000 0.34436 33 A17 0.01413 0.00887 0.00000 0.34441 34 A18 0.01792 0.00358 0.00000 0.34441 35 A19 -0.05110 0.03675 0.00036 0.34442 36 A20 0.02666 -0.02004 -0.00134 0.34466 37 A21 0.01962 -0.01557 0.00000 0.34598 38 A22 -0.00525 -0.02132 -0.00249 0.35080 39 A23 -0.03340 -0.02848 0.00000 0.38815 40 A24 -0.01370 -0.01077 -0.00152 0.39735 41 A25 0.15111 0.11871 0.00000 0.40874 42 A26 0.02548 0.03651 -0.00517 0.44235 43 A27 -0.04450 0.00017 0.000001000.00000 44 A28 0.15111 0.11871 0.000001000.00000 45 A29 -0.04450 0.00017 0.000001000.00000 46 A30 0.02548 0.03651 0.000001000.00000 47 D1 0.11836 0.14397 0.000001000.00000 48 D2 0.13356 0.14281 0.000001000.00000 49 D3 -0.03744 -0.03524 0.000001000.00000 50 D4 -0.02224 -0.03640 0.000001000.00000 51 D5 0.12062 0.08746 0.000001000.00000 52 D6 0.17042 0.09117 0.000001000.00000 53 D7 0.01413 -0.00202 0.000001000.00000 54 D8 0.10439 0.08929 0.000001000.00000 55 D9 0.15419 0.09300 0.000001000.00000 56 D10 -0.00210 -0.00019 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00654 0.00583 0.000001000.00000 59 D13 0.01008 0.00881 0.000001000.00000 60 D14 -0.01008 -0.00881 0.000001000.00000 61 D15 -0.00354 -0.00298 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00654 -0.00583 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00354 0.00298 0.000001000.00000 66 D20 -0.12062 -0.08746 0.000001000.00000 67 D21 -0.10439 -0.08929 0.000001000.00000 68 D22 -0.01413 0.00202 0.000001000.00000 69 D23 0.00210 0.00019 0.000001000.00000 70 D24 -0.17042 -0.09117 0.000001000.00000 71 D25 -0.15419 -0.09300 0.000001000.00000 72 D26 0.03744 0.03524 0.000001000.00000 73 D27 -0.11836 -0.14397 0.000001000.00000 74 D28 0.02224 0.03640 0.000001000.00000 75 D29 -0.13356 -0.14281 0.000001000.00000 76 D30 -0.00169 0.03047 0.000001000.00000 77 D31 0.01351 0.02930 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00378 0.00845 0.000001000.00000 80 D34 0.01647 0.01510 0.000001000.00000 81 D35 -0.01647 -0.01510 0.000001000.00000 82 D36 -0.02024 -0.00665 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00378 -0.00845 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02024 0.00665 0.000001000.00000 87 D41 0.00169 -0.03047 0.000001000.00000 88 D42 -0.01351 -0.02930 0.000001000.00000 RFO step: Lambda0=3.480744131D-05 Lambda=-1.04514160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03482014 RMS(Int)= 0.00072306 Iteration 2 RMS(Cart)= 0.00115704 RMS(Int)= 0.00014313 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00014313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014313 ClnCor: largest displacement from symmetrization is 9.42D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59593 -0.00250 0.00000 0.00206 0.00206 2.59799 R2 2.02851 -0.00066 0.00000 -0.00042 -0.00042 2.02809 R3 2.03061 -0.00080 0.00000 -0.00106 -0.00106 2.02955 R4 2.60605 -0.00170 0.00000 0.00050 0.00050 2.60656 R5 2.03422 -0.00095 0.00000 -0.00036 -0.00036 2.03387 R6 4.34933 -0.00583 0.00000 -0.11396 -0.11395 4.23538 R7 2.02889 -0.00063 0.00000 -0.00060 -0.00060 2.02830 R8 2.03082 -0.00082 0.00000 -0.00106 -0.00106 2.02976 R9 2.60605 -0.00170 0.00000 0.00050 0.00050 2.60656 R10 2.03082 -0.00082 0.00000 -0.00106 -0.00106 2.02976 R11 2.02889 -0.00063 0.00000 -0.00060 -0.00060 2.02830 R12 2.59593 -0.00250 0.00000 0.00206 0.00206 2.59799 R13 2.03422 -0.00095 0.00000 -0.00036 -0.00036 2.03387 R14 2.03061 -0.00080 0.00000 -0.00106 -0.00106 2.02955 R15 2.02851 -0.00066 0.00000 -0.00042 -0.00042 2.02809 R16 4.38243 -0.00230 0.00000 -0.11936 -0.11936 4.26306 A1 2.10850 -0.00013 0.00000 -0.00302 -0.00348 2.10502 A2 2.08820 0.00001 0.00000 -0.00301 -0.00282 2.08538 A3 2.02188 0.00020 0.00000 -0.00319 -0.00323 2.01865 A4 2.12840 0.00234 0.00000 -0.00321 -0.00345 2.12495 A5 2.06214 -0.00153 0.00000 -0.00265 -0.00275 2.05940 A6 2.05943 -0.00145 0.00000 -0.00169 -0.00181 2.05762 A7 1.71017 0.00269 0.00000 0.03601 0.03572 1.74589 A8 2.10256 0.00012 0.00000 -0.00169 -0.00180 2.10076 A9 2.08758 -0.00050 0.00000 -0.00394 -0.00385 2.08373 A10 1.76600 -0.00061 0.00000 -0.00473 -0.00469 1.76131 A11 1.59656 -0.00221 0.00000 -0.01546 -0.01534 1.58121 A12 2.01776 0.00035 0.00000 -0.00165 -0.00178 2.01598 A13 1.71017 0.00269 0.00000 0.03601 0.03572 1.74589 A14 1.59656 -0.00221 0.00000 -0.01546 -0.01534 1.58121 A15 1.76600 -0.00061 0.00000 -0.00473 -0.00469 1.76131 A16 2.08758 -0.00050 0.00000 -0.00394 -0.00385 2.08373 A17 2.10256 0.00012 0.00000 -0.00169 -0.00180 2.10076 A18 2.01776 0.00035 0.00000 -0.00165 -0.00178 2.01598 A19 2.12840 0.00234 0.00000 -0.00321 -0.00345 2.12495 A20 2.05943 -0.00145 0.00000 -0.00169 -0.00181 2.05762 A21 2.06214 -0.00153 0.00000 -0.00265 -0.00275 2.05940 A22 2.08820 0.00001 0.00000 -0.00301 -0.00282 2.08538 A23 2.10850 -0.00013 0.00000 -0.00302 -0.00348 2.10502 A24 2.02188 0.00020 0.00000 -0.00319 -0.00323 2.01865 A25 1.70428 0.00205 0.00000 0.03709 0.03678 1.74106 A26 1.74245 0.00036 0.00000 0.00885 0.00889 1.75134 A27 1.59903 -0.00278 0.00000 -0.02378 -0.02367 1.57536 A28 1.70428 0.00205 0.00000 0.03709 0.03678 1.74106 A29 1.59903 -0.00278 0.00000 -0.02378 -0.02367 1.57536 A30 1.74245 0.00036 0.00000 0.00885 0.00889 1.75134 D1 -3.10861 -0.00361 0.00000 -0.03377 -0.03388 3.14069 D2 0.31261 -0.00073 0.00000 -0.00245 -0.00251 0.31009 D3 -0.36100 -0.00332 0.00000 -0.06141 -0.06140 -0.42239 D4 3.06022 -0.00044 0.00000 -0.03009 -0.03003 3.03019 D5 -1.32238 0.00503 0.00000 0.06861 0.06871 -1.25367 D6 3.07505 0.00394 0.00000 0.05097 0.05104 3.12610 D7 0.35828 0.00393 0.00000 0.07089 0.07086 0.42914 D8 1.54000 0.00214 0.00000 0.03720 0.03723 1.57723 D9 -0.34575 0.00104 0.00000 0.01956 0.01957 -0.32618 D10 -3.06253 0.00103 0.00000 0.03947 0.03939 -3.02314 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09752 -0.00060 0.00000 -0.00273 -0.00286 2.09466 D13 -2.15276 -0.00083 0.00000 -0.00864 -0.00871 -2.16147 D14 2.15276 0.00083 0.00000 0.00864 0.00871 2.16147 D15 -2.03290 0.00024 0.00000 0.00591 0.00585 -2.02705 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09752 0.00060 0.00000 0.00273 0.00286 -2.09466 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03290 -0.00024 0.00000 -0.00591 -0.00585 2.02705 D20 1.32238 -0.00503 0.00000 -0.06861 -0.06871 1.25367 D21 -1.54000 -0.00214 0.00000 -0.03720 -0.03723 -1.57723 D22 -0.35828 -0.00393 0.00000 -0.07089 -0.07086 -0.42914 D23 3.06253 -0.00103 0.00000 -0.03947 -0.03939 3.02314 D24 -3.07505 -0.00394 0.00000 -0.05097 -0.05104 -3.12610 D25 0.34575 -0.00104 0.00000 -0.01956 -0.01957 0.32618 D26 0.36100 0.00332 0.00000 0.06141 0.06140 0.42239 D27 3.10861 0.00361 0.00000 0.03377 0.03388 -3.14069 D28 -3.06022 0.00044 0.00000 0.03009 0.03003 -3.03019 D29 -0.31261 0.00073 0.00000 0.00245 0.00251 -0.31009 D30 1.31921 -0.00536 0.00000 -0.06799 -0.06810 1.25112 D31 -1.54275 -0.00248 0.00000 -0.03667 -0.03673 -1.57949 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09793 0.00024 0.00000 0.00303 0.00332 -2.09461 D34 2.15047 0.00057 0.00000 0.01020 0.01057 2.16104 D35 -2.15047 -0.00057 0.00000 -0.01020 -0.01057 -2.16104 D36 2.03478 -0.00033 0.00000 -0.00716 -0.00725 2.02754 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09793 -0.00024 0.00000 -0.00303 -0.00332 2.09461 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03478 0.00033 0.00000 0.00716 0.00725 -2.02754 D41 -1.31921 0.00536 0.00000 0.06799 0.06810 -1.25112 D42 1.54275 0.00248 0.00000 0.03667 0.03673 1.57949 Item Value Threshold Converged? Maximum Force 0.005832 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.114345 0.001800 NO RMS Displacement 0.034770 0.001200 NO Predicted change in Energy=-4.295332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.520373 2.165115 1.343579 2 6 0 3.149643 0.878882 1.656993 3 6 0 3.295916 -0.157889 0.759071 4 6 0 1.676267 0.359008 -0.701351 5 6 0 1.182718 1.506609 -0.116565 6 6 0 1.890137 2.685391 -0.126389 7 1 0 3.397637 2.958203 2.056146 8 1 0 2.482711 0.733911 2.489192 9 1 0 0.380301 1.404877 0.593469 10 1 0 2.625971 2.853916 -0.890329 11 1 0 1.488878 3.567367 0.335036 12 1 0 4.263296 2.331378 0.586031 13 1 0 3.012206 -1.156345 1.032248 14 1 0 4.034911 -0.082934 -0.016794 15 1 0 2.399089 0.439124 -1.491798 16 1 0 1.098797 -0.545697 -0.693054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374797 0.000000 3 C 2.405905 1.379331 0.000000 4 C 3.293097 2.828939 2.241267 0.000000 5 C 2.833775 2.721827 2.828939 1.379331 0.000000 6 C 2.255917 2.833775 3.293097 2.405905 1.374797 7 H 1.073221 2.131761 3.376800 4.162057 3.425444 8 H 2.106541 1.076276 2.109486 3.312171 3.012808 9 H 3.316727 3.012808 3.312171 2.109486 1.076276 10 H 2.502948 3.265554 3.498616 2.676231 2.120596 11 H 2.666541 3.425444 4.162057 3.376800 2.131761 12 H 1.073991 2.120596 2.676231 3.498616 3.265554 13 H 3.374501 2.133387 1.073328 2.662029 3.429011 14 H 2.677516 2.123759 1.074103 2.495422 3.266742 15 H 3.503668 3.266742 2.495422 1.074103 2.123759 16 H 4.166583 3.429011 2.662029 1.073328 2.133387 6 7 8 9 10 6 C 0.000000 7 H 2.666541 0.000000 8 H 3.316727 2.443787 0.000000 9 H 2.106541 3.695479 2.909311 0.000000 10 H 1.073991 3.047632 3.992006 3.056862 0.000000 11 H 1.073221 2.641337 3.695479 2.443787 1.817557 12 H 2.502948 1.817557 3.056862 3.992006 2.265727 13 H 4.166583 4.257515 2.444610 3.698555 4.464042 14 H 3.503668 3.735200 3.058844 3.992766 3.372427 15 H 2.677516 4.464389 3.992766 3.058844 2.498892 16 H 3.374501 5.011994 3.698555 2.444610 3.732097 11 12 13 14 15 11 H 0.000000 12 H 3.047632 0.000000 13 H 5.011994 3.732097 0.000000 14 H 4.464389 2.498892 1.816212 0.000000 15 H 3.735200 3.372427 3.048318 2.263646 0.000000 16 H 4.257515 4.464042 2.647771 3.048318 1.816212 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.188121 -1.202361 1.127958 2 6 0 0.438954 -0.001289 1.360914 3 6 0 -0.188121 1.203532 1.120634 4 6 0 -0.188121 1.203532 -1.120634 5 6 0 0.438954 -0.001289 -1.360914 6 6 0 -0.188121 -1.202361 -1.127958 7 1 0 0.317475 -2.129205 1.320668 8 1 0 1.511141 -0.000989 1.454655 9 1 0 1.511141 -0.000989 -1.454655 10 1 0 -1.261124 -1.248146 -1.132864 11 1 0 0.317475 -2.129205 -1.320668 12 1 0 -1.261124 -1.248146 1.132864 13 1 0 0.317360 2.128308 1.323886 14 1 0 -1.261127 1.250745 1.131823 15 1 0 -1.261127 1.250745 -1.131823 16 1 0 0.317360 2.128308 -1.323886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220708 3.6268455 2.3437461 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4965563885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.599550007 A.U. after 12 cycles Convg = 0.3793D-08 -V/T = 2.0018 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 -0.006677964 0.000644205 -0.002068541 2 6 0.009948844 -0.000474422 0.000558589 3 6 -0.009256588 0.001813833 -0.004501136 4 6 0.005254991 -0.002817411 0.008583816 5 6 -0.001126349 0.003060129 -0.009427807 6 6 0.002459594 -0.002271966 0.006170708 7 1 -0.001150225 0.000185259 -0.000825886 8 1 0.002704358 -0.000596221 0.001324082 9 1 -0.001565897 0.000766594 -0.002526366 10 1 -0.001518233 0.000663636 -0.000694358 11 1 0.000890660 -0.000466071 0.001014361 12 1 0.000942603 -0.000121718 0.001524554 13 1 -0.001275344 0.000378387 -0.000897982 14 1 0.001239814 -0.000704509 0.001708311 15 1 -0.001898757 0.000297138 -0.001121708 16 1 0.001028493 -0.000356862 0.001179365 ------------------------------------------------------------------- Cartesian Forces: Max 0.009948844 RMS 0.003417220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003921173 RMS 0.001303440 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.12248 0.00590 0.01526 0.01545 0.01972 Eigenvalues --- 0.02246 0.03863 0.05141 0.05182 0.05883 Eigenvalues --- 0.05984 0.06338 0.06483 0.06803 0.07169 Eigenvalues --- 0.07843 0.07980 0.08025 0.08153 0.08776 Eigenvalues --- 0.09223 0.09374 0.13465 0.15010 0.15237 Eigenvalues --- 0.15264 0.18740 0.25108 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34466 0.34598 0.35081 0.38779 0.39723 Eigenvalues --- 0.40891 0.442481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D1 D27 D2 1 0.68793 -0.50515 0.14403 -0.14403 0.14224 D29 R12 R1 A28 A25 1 -0.14224 0.13155 0.13155 0.11422 0.11422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03954 0.13155 -0.00197 -0.12248 2 R2 0.00118 0.00503 0.00000 0.00590 3 R3 0.00034 -0.00436 0.00000 0.01526 4 R4 -0.04926 -0.09649 -0.00955 0.01545 5 R5 -0.00182 -0.01829 0.00000 0.01972 6 R6 0.63237 0.68793 0.00366 0.02246 7 R7 -0.00587 0.00405 0.00000 0.03863 8 R8 -0.00483 -0.00411 0.00013 0.05141 9 R9 -0.04926 -0.09649 0.00000 0.05182 10 R10 -0.00483 -0.00411 -0.00180 0.05883 11 R11 -0.00587 0.00405 0.00000 0.05984 12 R12 0.03954 0.13155 0.00000 0.06338 13 R13 -0.00182 -0.01829 0.00008 0.06483 14 R14 0.00034 -0.00436 0.00000 0.06803 15 R15 0.00118 0.00503 -0.00257 0.07169 16 R16 -0.53355 -0.50515 0.00000 0.07843 17 A1 -0.03736 -0.03074 0.00067 0.07980 18 A2 -0.00546 -0.02204 -0.00053 0.08025 19 A3 -0.01428 -0.01155 0.00000 0.08153 20 A4 -0.05097 0.03792 0.00000 0.08776 21 A5 0.02005 -0.01580 0.00160 0.09223 22 A6 0.02538 -0.02054 0.00088 0.09374 23 A7 -0.06892 -0.10324 0.00198 0.13465 24 A8 0.01455 0.00927 0.00000 0.15010 25 A9 0.02610 0.02273 0.00000 0.15237 26 A10 -0.00651 0.05041 0.00019 0.15264 27 A11 -0.05947 -0.02820 0.00000 0.18740 28 A12 0.01782 0.00424 0.00386 0.25108 29 A13 -0.06892 -0.10324 -0.00012 0.34433 30 A14 -0.05947 -0.02820 -0.00031 0.34435 31 A15 -0.00651 0.05041 0.00000 0.34436 32 A16 0.02610 0.02273 0.00000 0.34436 33 A17 0.01455 0.00927 0.00000 0.34441 34 A18 0.01782 0.00424 0.00000 0.34441 35 A19 -0.05097 0.03792 0.00014 0.34442 36 A20 0.02538 -0.02054 -0.00070 0.34466 37 A21 0.02005 -0.01580 0.00000 0.34598 38 A22 -0.00546 -0.02204 -0.00163 0.35081 39 A23 -0.03736 -0.03074 0.00000 0.38779 40 A24 -0.01428 -0.01155 -0.00053 0.39723 41 A25 0.15263 0.11422 0.00000 0.40891 42 A26 0.02587 0.03747 -0.00219 0.44248 43 A27 -0.04420 0.00254 0.000001000.00000 44 A28 0.15263 0.11422 0.000001000.00000 45 A29 -0.04420 0.00254 0.000001000.00000 46 A30 0.02587 0.03747 0.000001000.00000 47 D1 0.11808 0.14403 0.000001000.00000 48 D2 0.13338 0.14224 0.000001000.00000 49 D3 -0.03961 -0.03263 0.000001000.00000 50 D4 -0.02430 -0.03443 0.000001000.00000 51 D5 0.12034 0.08301 0.000001000.00000 52 D6 0.16955 0.08807 0.000001000.00000 53 D7 0.01646 -0.00515 0.000001000.00000 54 D8 0.10416 0.08560 0.000001000.00000 55 D9 0.15337 0.09065 0.000001000.00000 56 D10 0.00028 -0.00256 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00629 0.00551 0.000001000.00000 59 D13 0.01077 0.00900 0.000001000.00000 60 D14 -0.01077 -0.00900 0.000001000.00000 61 D15 -0.00448 -0.00349 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00629 -0.00551 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00448 0.00349 0.000001000.00000 66 D20 -0.12034 -0.08301 0.000001000.00000 67 D21 -0.10416 -0.08560 0.000001000.00000 68 D22 -0.01646 0.00515 0.000001000.00000 69 D23 -0.00028 0.00256 0.000001000.00000 70 D24 -0.16955 -0.08807 0.000001000.00000 71 D25 -0.15337 -0.09065 0.000001000.00000 72 D26 0.03961 0.03263 0.000001000.00000 73 D27 -0.11808 -0.14403 0.000001000.00000 74 D28 0.02430 0.03443 0.000001000.00000 75 D29 -0.13338 -0.14224 0.000001000.00000 76 D30 -0.00321 0.03220 0.000001000.00000 77 D31 0.01210 0.03040 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00150 0.01002 0.000001000.00000 80 D34 0.01971 0.01775 0.000001000.00000 81 D35 -0.01971 -0.01775 0.000001000.00000 82 D36 -0.02121 -0.00772 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00150 -0.01002 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02121 0.00772 0.000001000.00000 87 D41 0.00321 -0.03220 0.000001000.00000 88 D42 -0.01210 -0.03040 0.000001000.00000 RFO step: Lambda0=3.173568594D-05 Lambda=-5.18557401D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.02871181 RMS(Int)= 0.00061899 Iteration 2 RMS(Cart)= 0.00099382 RMS(Int)= 0.00015569 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00015569 ClnCor: largest displacement from symmetrization is 8.79D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59799 -0.00104 0.00000 0.00448 0.00448 2.60247 R2 2.02809 -0.00028 0.00000 0.00022 0.00022 2.02832 R3 2.02955 -0.00044 0.00000 -0.00072 -0.00072 2.02883 R4 2.60656 -0.00038 0.00000 0.00254 0.00254 2.60910 R5 2.03387 -0.00057 0.00000 -0.00012 -0.00012 2.03374 R6 4.23538 -0.00392 0.00000 -0.10165 -0.10164 4.13374 R7 2.02830 -0.00024 0.00000 0.00010 0.00010 2.02840 R8 2.02976 -0.00043 0.00000 -0.00064 -0.00064 2.02912 R9 2.60656 -0.00038 0.00000 0.00254 0.00254 2.60910 R10 2.02976 -0.00043 0.00000 -0.00064 -0.00064 2.02912 R11 2.02830 -0.00024 0.00000 0.00010 0.00010 2.02840 R12 2.59799 -0.00104 0.00000 0.00448 0.00448 2.60247 R13 2.03387 -0.00057 0.00000 -0.00012 -0.00012 2.03374 R14 2.02955 -0.00044 0.00000 -0.00072 -0.00072 2.02883 R15 2.02809 -0.00028 0.00000 0.00022 0.00022 2.02832 R16 4.26306 -0.00096 0.00000 -0.11273 -0.11273 4.15033 A1 2.10502 -0.00003 0.00000 -0.00458 -0.00510 2.09992 A2 2.08538 -0.00014 0.00000 -0.00522 -0.00539 2.07999 A3 2.01865 -0.00002 0.00000 -0.00643 -0.00659 2.01206 A4 2.12495 0.00163 0.00000 -0.00273 -0.00299 2.12196 A5 2.05940 -0.00103 0.00000 -0.00267 -0.00272 2.05667 A6 2.05762 -0.00105 0.00000 -0.00214 -0.00221 2.05542 A7 1.74589 0.00155 0.00000 0.03214 0.03181 1.77770 A8 2.10076 0.00003 0.00000 -0.00388 -0.00408 2.09667 A9 2.08373 -0.00041 0.00000 -0.00488 -0.00508 2.07866 A10 1.76131 -0.00026 0.00000 -0.00071 -0.00059 1.76073 A11 1.58121 -0.00060 0.00000 -0.00118 -0.00104 1.58017 A12 2.01598 0.00003 0.00000 -0.00484 -0.00497 2.01100 A13 1.74589 0.00155 0.00000 0.03214 0.03181 1.77770 A14 1.58121 -0.00060 0.00000 -0.00118 -0.00104 1.58017 A15 1.76131 -0.00026 0.00000 -0.00071 -0.00059 1.76073 A16 2.08373 -0.00041 0.00000 -0.00488 -0.00508 2.07866 A17 2.10076 0.00003 0.00000 -0.00388 -0.00408 2.09667 A18 2.01598 0.00003 0.00000 -0.00484 -0.00497 2.01100 A19 2.12495 0.00163 0.00000 -0.00273 -0.00299 2.12196 A20 2.05762 -0.00105 0.00000 -0.00214 -0.00221 2.05542 A21 2.05940 -0.00103 0.00000 -0.00267 -0.00272 2.05667 A22 2.08538 -0.00014 0.00000 -0.00522 -0.00539 2.07999 A23 2.10502 -0.00003 0.00000 -0.00458 -0.00510 2.09992 A24 2.01865 -0.00002 0.00000 -0.00643 -0.00659 2.01206 A25 1.74106 0.00102 0.00000 0.03426 0.03391 1.77498 A26 1.75134 0.00024 0.00000 0.00996 0.01007 1.76141 A27 1.57536 -0.00087 0.00000 -0.00614 -0.00599 1.56937 A28 1.74106 0.00102 0.00000 0.03426 0.03391 1.77498 A29 1.57536 -0.00087 0.00000 -0.00614 -0.00599 1.56937 A30 1.75134 0.00024 0.00000 0.00996 0.01007 1.76141 D1 3.14069 -0.00230 0.00000 -0.02928 -0.02946 3.11124 D2 0.31009 -0.00047 0.00000 -0.00123 -0.00134 0.30875 D3 -0.42239 -0.00283 0.00000 -0.07468 -0.07461 -0.49701 D4 3.03019 -0.00099 0.00000 -0.04663 -0.04650 2.98369 D5 -1.25367 0.00300 0.00000 0.06417 0.06428 -1.18939 D6 3.12610 0.00225 0.00000 0.04467 0.04480 -3.11228 D7 0.42914 0.00311 0.00000 0.08046 0.08040 0.50954 D8 1.57723 0.00117 0.00000 0.03606 0.03610 1.61333 D9 -0.32618 0.00041 0.00000 0.01655 0.01662 -0.30957 D10 -3.02314 0.00128 0.00000 0.05235 0.05222 -2.97092 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09466 -0.00037 0.00000 -0.00157 -0.00154 2.09312 D13 -2.16147 -0.00049 0.00000 -0.00686 -0.00692 -2.16839 D14 2.16147 0.00049 0.00000 0.00686 0.00692 2.16839 D15 -2.02705 0.00012 0.00000 0.00530 0.00538 -2.02167 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09466 0.00037 0.00000 0.00157 0.00154 -2.09312 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02705 -0.00012 0.00000 -0.00530 -0.00538 2.02167 D20 1.25367 -0.00300 0.00000 -0.06417 -0.06428 1.18939 D21 -1.57723 -0.00117 0.00000 -0.03606 -0.03610 -1.61333 D22 -0.42914 -0.00311 0.00000 -0.08046 -0.08040 -0.50954 D23 3.02314 -0.00128 0.00000 -0.05235 -0.05222 2.97092 D24 -3.12610 -0.00225 0.00000 -0.04467 -0.04480 3.11228 D25 0.32618 -0.00041 0.00000 -0.01655 -0.01662 0.30957 D26 0.42239 0.00283 0.00000 0.07468 0.07461 0.49701 D27 -3.14069 0.00230 0.00000 0.02928 0.02946 -3.11124 D28 -3.03019 0.00099 0.00000 0.04663 0.04650 -2.98369 D29 -0.31009 0.00047 0.00000 0.00123 0.00134 -0.30875 D30 1.25112 -0.00328 0.00000 -0.06301 -0.06314 1.18798 D31 -1.57949 -0.00144 0.00000 -0.03496 -0.03502 -1.61451 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09461 0.00021 0.00000 0.00297 0.00308 -2.09153 D34 2.16104 0.00039 0.00000 0.00985 0.01012 2.17116 D35 -2.16104 -0.00039 0.00000 -0.00985 -0.01012 -2.17116 D36 2.02754 -0.00018 0.00000 -0.00688 -0.00705 2.02049 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09461 -0.00021 0.00000 -0.00297 -0.00308 2.09153 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02754 0.00018 0.00000 0.00688 0.00705 -2.02049 D41 -1.25112 0.00328 0.00000 0.06301 0.06314 -1.18798 D42 1.57949 0.00144 0.00000 0.03496 0.03502 1.61451 Item Value Threshold Converged? Maximum Force 0.003921 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.111413 0.001800 NO RMS Displacement 0.028690 0.001200 NO Predicted change in Energy=-2.434949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.495773 2.172411 1.327668 2 6 0 3.169561 0.876161 1.659200 3 6 0 3.274021 -0.152353 0.744041 4 6 0 1.693240 0.352139 -0.681334 5 6 0 1.178847 1.511480 -0.135807 6 6 0 1.908647 2.678929 -0.103428 7 1 0 3.380494 2.960936 2.046692 8 1 0 2.541668 0.720194 2.519232 9 1 0 0.344817 1.421299 0.538353 10 1 0 2.649387 2.854242 -0.860532 11 1 0 1.499454 3.561253 0.350576 12 1 0 4.234301 2.348431 0.568570 13 1 0 2.987967 -1.149626 1.019304 14 1 0 4.010848 -0.086026 -0.034200 15 1 0 2.415520 0.423108 -1.472691 16 1 0 1.114304 -0.551663 -0.670160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377168 0.000000 3 C 2.407140 1.380677 0.000000 4 C 3.255550 2.816420 2.187482 0.000000 5 C 2.818995 2.754745 2.816420 1.380677 0.000000 6 C 2.196261 2.818995 3.255550 2.407140 1.377168 7 H 1.073339 2.130946 3.376508 4.134583 3.422203 8 H 2.106912 1.076211 2.109261 3.331504 3.087498 9 H 3.334022 3.087498 3.331504 2.109261 1.076211 10 H 2.443252 3.245371 3.464742 2.684557 2.119133 11 H 2.620854 3.422203 4.134583 3.376508 2.130946 12 H 1.073609 2.119133 2.684557 3.464742 3.245371 13 H 3.374743 2.132196 1.073383 2.612238 3.418871 14 H 2.687104 2.121596 1.073765 2.445829 3.253087 15 H 3.474049 3.253087 2.445829 1.073765 2.121596 16 H 4.133194 3.418871 2.612238 1.073383 2.132196 6 7 8 9 10 6 C 0.000000 7 H 2.620854 0.000000 8 H 3.334022 2.438821 0.000000 9 H 2.106912 3.723023 3.039997 0.000000 10 H 1.073609 2.999641 3.998571 3.053072 0.000000 11 H 1.073339 2.602979 3.723023 2.438821 1.813558 12 H 2.443252 1.813558 3.053072 3.998571 2.193201 13 H 4.133194 4.255153 2.438277 3.718496 4.436145 14 H 3.474049 3.743185 3.054258 4.004950 3.343887 15 H 2.687104 4.444974 4.004950 3.054258 2.517905 16 H 3.374743 4.985504 3.718496 2.438277 3.740710 11 12 13 14 15 11 H 0.000000 12 H 2.999641 0.000000 13 H 4.985504 3.740710 0.000000 14 H 4.444974 2.517905 1.813119 0.000000 15 H 3.743185 3.343887 3.001871 2.207610 0.000000 16 H 4.255153 4.436145 2.592771 3.001871 1.813119 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.183269 -1.203167 1.098131 2 6 0 0.427993 -0.001095 1.377372 3 6 0 -0.183269 1.203969 1.093741 4 6 0 -0.183269 1.203969 -1.093741 5 6 0 0.427993 -0.001095 -1.377372 6 6 0 -0.183269 -1.203167 -1.098131 7 1 0 0.321995 -2.128050 1.301489 8 1 0 1.494711 -0.000883 1.519999 9 1 0 1.494711 -0.000883 -1.519999 10 1 0 -1.255519 -1.257152 -1.096601 11 1 0 0.321995 -2.128050 -1.301489 12 1 0 -1.255519 -1.257152 1.096601 13 1 0 0.325571 2.127098 1.296386 14 1 0 -1.255485 1.260742 1.103805 15 1 0 -1.255485 1.260742 -1.103805 16 1 0 0.325571 2.127098 -1.296386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345225 3.6941731 2.3649981 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2655549970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.601929252 A.U. after 12 cycles Convg = 0.3027D-08 -V/T = 2.0017 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 -0.003442366 0.000287071 -0.000887417 2 6 0.005226774 -0.000358004 -0.000042660 3 6 -0.005730117 0.001290755 -0.002618283 4 6 0.003150708 -0.001543483 0.005389471 5 6 -0.000311448 0.001409471 -0.005036422 6 6 0.001084413 -0.001157611 0.003194337 7 1 -0.000720864 0.000147760 -0.000348477 8 1 0.001416867 -0.000275794 0.000627954 9 1 -0.000746283 0.000414557 -0.001322537 10 1 -0.001360960 0.000736715 -0.001081361 11 1 0.000409472 -0.000212977 0.000670736 12 1 0.001324437 -0.000120305 0.001340036 13 1 -0.000401002 0.000067602 -0.000249092 14 1 0.001187243 -0.000675573 0.001150888 15 1 -0.001361815 0.000137936 -0.001147573 16 1 0.000274941 -0.000148119 0.000360400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730117 RMS 0.001954137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001945955 RMS 0.000684345 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.12246 0.00588 0.01463 0.01593 0.01986 Eigenvalues --- 0.02253 0.03966 0.04973 0.05201 0.05701 Eigenvalues --- 0.06208 0.06381 0.06500 0.06625 0.07292 Eigenvalues --- 0.07846 0.08100 0.08134 0.08235 0.08722 Eigenvalues --- 0.09375 0.09645 0.13585 0.15117 0.15135 Eigenvalues --- 0.15488 0.18999 0.25065 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34468 0.34598 0.35080 0.38753 0.39703 Eigenvalues --- 0.40925 0.442421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D1 D27 D2 1 0.69609 -0.49948 0.14339 -0.14339 0.14113 D29 R12 R1 A28 A25 1 -0.14113 0.13112 0.13112 0.11019 0.11019 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03957 0.13112 -0.00156 -0.12246 2 R2 0.00141 0.00503 0.00000 0.00588 3 R3 0.00051 -0.00429 0.00000 0.01463 4 R4 -0.04801 -0.09641 -0.00488 0.01593 5 R5 -0.00166 -0.01828 0.00000 0.01986 6 R6 0.63091 0.69609 0.00175 0.02253 7 R7 -0.00563 0.00406 0.00000 0.03966 8 R8 -0.00465 -0.00405 -0.00013 0.04973 9 R9 -0.04801 -0.09641 0.00000 0.05201 10 R10 -0.00465 -0.00405 -0.00105 0.05701 11 R11 -0.00563 0.00406 0.00000 0.06208 12 R12 0.03957 0.13112 0.00000 0.06381 13 R13 -0.00166 -0.01828 0.00034 0.06500 14 R14 0.00051 -0.00429 0.00000 0.06625 15 R15 0.00141 0.00503 -0.00003 0.07292 16 R16 -0.53649 -0.49948 0.00000 0.07846 17 A1 -0.04171 -0.03336 0.00001 0.08100 18 A2 -0.00757 -0.02384 0.00000 0.08134 19 A3 -0.01551 -0.01299 0.00000 0.08235 20 A4 -0.05086 0.03873 0.00000 0.08722 21 A5 0.02063 -0.01580 0.00124 0.09375 22 A6 0.02416 -0.02092 0.00076 0.09645 23 A7 -0.06841 -0.10597 0.00046 0.13585 24 A8 0.01531 0.01026 0.00000 0.15117 25 A9 0.02845 0.02443 0.00015 0.15135 26 A10 -0.00633 0.05068 0.00000 0.15488 27 A11 -0.05786 -0.02735 0.00000 0.18999 28 A12 0.01832 0.00527 0.00258 0.25065 29 A13 -0.06841 -0.10597 -0.00001 0.34433 30 A14 -0.05786 -0.02735 -0.00003 0.34435 31 A15 -0.00633 0.05068 0.00000 0.34436 32 A16 0.02845 0.02443 0.00000 0.34436 33 A17 0.01531 0.01026 0.00000 0.34441 34 A18 0.01832 0.00527 0.00000 0.34441 35 A19 -0.05086 0.03873 0.00003 0.34442 36 A20 0.02416 -0.02092 -0.00004 0.34468 37 A21 0.02063 -0.01580 0.00000 0.34598 38 A22 -0.00757 -0.02384 -0.00082 0.35080 39 A23 -0.04171 -0.03336 0.00000 0.38753 40 A24 -0.01551 -0.01299 0.00014 0.39703 41 A25 0.15348 0.11019 0.00000 0.40925 42 A26 0.02659 0.03822 -0.00097 0.44242 43 A27 -0.04255 0.00367 0.000001000.00000 44 A28 0.15348 0.11019 0.000001000.00000 45 A29 -0.04255 0.00367 0.000001000.00000 46 A30 0.02659 0.03822 0.000001000.00000 47 D1 0.11801 0.14339 0.000001000.00000 48 D2 0.13308 0.14113 0.000001000.00000 49 D3 -0.04178 -0.02877 0.000001000.00000 50 D4 -0.02671 -0.03104 0.000001000.00000 51 D5 0.11911 0.07863 0.000001000.00000 52 D6 0.16782 0.08521 0.000001000.00000 53 D7 0.01871 -0.00903 0.000001000.00000 54 D8 0.10341 0.08183 0.000001000.00000 55 D9 0.15212 0.08841 0.000001000.00000 56 D10 0.00301 -0.00583 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00597 0.00444 0.000001000.00000 59 D13 0.01145 0.00912 0.000001000.00000 60 D14 -0.01145 -0.00912 0.000001000.00000 61 D15 -0.00548 -0.00468 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00597 -0.00444 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00548 0.00468 0.000001000.00000 66 D20 -0.11911 -0.07863 0.000001000.00000 67 D21 -0.10341 -0.08183 0.000001000.00000 68 D22 -0.01871 0.00903 0.000001000.00000 69 D23 -0.00301 0.00583 0.000001000.00000 70 D24 -0.16782 -0.08521 0.000001000.00000 71 D25 -0.15212 -0.08841 0.000001000.00000 72 D26 0.04178 0.02877 0.000001000.00000 73 D27 -0.11801 -0.14339 0.000001000.00000 74 D28 0.02671 0.03104 0.000001000.00000 75 D29 -0.13308 -0.14113 0.000001000.00000 76 D30 -0.00404 0.03359 0.000001000.00000 77 D31 0.01103 0.03133 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00007 0.01073 0.000001000.00000 80 D34 0.02245 0.01972 0.000001000.00000 81 D35 -0.02245 -0.01972 0.000001000.00000 82 D36 -0.02252 -0.00900 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00007 -0.01073 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02252 0.00900 0.000001000.00000 87 D41 0.00404 -0.03359 0.000001000.00000 88 D42 -0.01103 -0.03133 0.000001000.00000 RFO step: Lambda0=1.998690336D-05 Lambda=-1.56362073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02230563 RMS(Int)= 0.00047215 Iteration 2 RMS(Cart)= 0.00074072 RMS(Int)= 0.00020331 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00020331 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60247 -0.00033 0.00000 0.00589 0.00588 2.60836 R2 2.02832 -0.00005 0.00000 0.00076 0.00076 2.02907 R3 2.02883 -0.00006 0.00000 0.00031 0.00031 2.02913 R4 2.60910 -0.00014 0.00000 0.00211 0.00211 2.61122 R5 2.03374 -0.00028 0.00000 0.00007 0.00007 2.03381 R6 4.13374 -0.00191 0.00000 -0.07998 -0.07996 4.05378 R7 2.02840 -0.00002 0.00000 0.00067 0.00067 2.02906 R8 2.02912 -0.00006 0.00000 0.00029 0.00029 2.02942 R9 2.60910 -0.00014 0.00000 0.00211 0.00211 2.61122 R10 2.02912 -0.00006 0.00000 0.00029 0.00029 2.02942 R11 2.02840 -0.00002 0.00000 0.00067 0.00067 2.02906 R12 2.60247 -0.00033 0.00000 0.00589 0.00588 2.60836 R13 2.03374 -0.00028 0.00000 0.00007 0.00007 2.03381 R14 2.02883 -0.00006 0.00000 0.00031 0.00031 2.02913 R15 2.02832 -0.00005 0.00000 0.00076 0.00076 2.02907 R16 4.15033 0.00033 0.00000 -0.09885 -0.09887 4.05146 A1 2.09992 0.00000 0.00000 -0.00820 -0.00868 2.09124 A2 2.07999 -0.00018 0.00000 -0.00638 -0.00700 2.07299 A3 2.01206 -0.00011 0.00000 -0.00914 -0.00954 2.00252 A4 2.12196 0.00114 0.00000 -0.00099 -0.00127 2.12069 A5 2.05667 -0.00065 0.00000 -0.00340 -0.00342 2.05325 A6 2.05542 -0.00072 0.00000 -0.00331 -0.00335 2.05207 A7 1.77770 0.00059 0.00000 0.02588 0.02557 1.80327 A8 2.09667 -0.00005 0.00000 -0.00712 -0.00735 2.08932 A9 2.07866 -0.00026 0.00000 -0.00449 -0.00492 2.07374 A10 1.76073 -0.00006 0.00000 0.00217 0.00237 1.76310 A11 1.58017 0.00034 0.00000 0.01202 0.01212 1.59229 A12 2.01100 -0.00010 0.00000 -0.00723 -0.00745 2.00355 A13 1.77770 0.00059 0.00000 0.02588 0.02557 1.80327 A14 1.58017 0.00034 0.00000 0.01202 0.01212 1.59229 A15 1.76073 -0.00006 0.00000 0.00217 0.00237 1.76310 A16 2.07866 -0.00026 0.00000 -0.00449 -0.00492 2.07374 A17 2.09667 -0.00005 0.00000 -0.00712 -0.00735 2.08932 A18 2.01100 -0.00010 0.00000 -0.00723 -0.00745 2.00355 A19 2.12196 0.00114 0.00000 -0.00099 -0.00127 2.12069 A20 2.05542 -0.00072 0.00000 -0.00331 -0.00335 2.05207 A21 2.05667 -0.00065 0.00000 -0.00340 -0.00342 2.05325 A22 2.07999 -0.00018 0.00000 -0.00638 -0.00700 2.07299 A23 2.09992 0.00000 0.00000 -0.00820 -0.00868 2.09124 A24 2.01206 -0.00011 0.00000 -0.00914 -0.00954 2.00252 A25 1.77498 0.00017 0.00000 0.02934 0.02901 1.80399 A26 1.76141 0.00005 0.00000 0.00838 0.00862 1.77004 A27 1.56937 0.00041 0.00000 0.01415 0.01428 1.58365 A28 1.77498 0.00017 0.00000 0.02934 0.02901 1.80399 A29 1.56937 0.00041 0.00000 0.01415 0.01428 1.58365 A30 1.76141 0.00005 0.00000 0.00838 0.00862 1.77004 D1 3.11124 -0.00123 0.00000 -0.02684 -0.02709 3.08414 D2 0.30875 -0.00030 0.00000 -0.00048 -0.00066 0.30809 D3 -0.49701 -0.00195 0.00000 -0.08626 -0.08612 -0.58313 D4 2.98369 -0.00102 0.00000 -0.05990 -0.05969 2.92401 D5 -1.18939 0.00120 0.00000 0.05597 0.05606 -1.13333 D6 -3.11228 0.00089 0.00000 0.03841 0.03859 -3.07370 D7 0.50954 0.00188 0.00000 0.08410 0.08401 0.59355 D8 1.61333 0.00028 0.00000 0.02962 0.02963 1.64296 D9 -0.30957 -0.00003 0.00000 0.01205 0.01216 -0.29741 D10 -2.97092 0.00096 0.00000 0.05774 0.05758 -2.91334 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09312 -0.00011 0.00000 0.00175 0.00189 2.09501 D13 -2.16839 -0.00014 0.00000 -0.00280 -0.00279 -2.17118 D14 2.16839 0.00014 0.00000 0.00280 0.00279 2.17118 D15 -2.02167 0.00003 0.00000 0.00455 0.00468 -2.01699 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09312 0.00011 0.00000 -0.00175 -0.00189 -2.09501 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02167 -0.00003 0.00000 -0.00455 -0.00468 2.01699 D20 1.18939 -0.00120 0.00000 -0.05597 -0.05606 1.13333 D21 -1.61333 -0.00028 0.00000 -0.02962 -0.02963 -1.64296 D22 -0.50954 -0.00188 0.00000 -0.08410 -0.08401 -0.59355 D23 2.97092 -0.00096 0.00000 -0.05774 -0.05758 2.91334 D24 3.11228 -0.00089 0.00000 -0.03841 -0.03859 3.07370 D25 0.30957 0.00003 0.00000 -0.01205 -0.01216 0.29741 D26 0.49701 0.00195 0.00000 0.08626 0.08612 0.58313 D27 -3.11124 0.00123 0.00000 0.02684 0.02709 -3.08414 D28 -2.98369 0.00102 0.00000 0.05990 0.05969 -2.92401 D29 -0.30875 0.00030 0.00000 0.00048 0.00066 -0.30809 D30 1.18798 -0.00142 0.00000 -0.05415 -0.05429 1.13369 D31 -1.61451 -0.00049 0.00000 -0.02779 -0.02786 -1.64236 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09153 0.00007 0.00000 -0.00024 -0.00036 -2.09190 D34 2.17116 0.00009 0.00000 0.00531 0.00537 2.17653 D35 -2.17116 -0.00009 0.00000 -0.00531 -0.00537 -2.17653 D36 2.02049 -0.00002 0.00000 -0.00555 -0.00573 2.01475 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09153 -0.00007 0.00000 0.00024 0.00036 2.09190 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02049 0.00002 0.00000 0.00555 0.00573 -2.01475 D41 -1.18798 0.00142 0.00000 0.05415 0.05429 -1.13369 D42 1.61451 0.00049 0.00000 0.02779 0.02786 1.64236 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.096824 0.001800 NO RMS Displacement 0.022353 0.001200 NO Predicted change in Energy=-8.347716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.474676 2.179744 1.313514 2 6 0 3.188526 0.874205 1.658279 3 6 0 3.256771 -0.148836 0.731947 4 6 0 1.706569 0.345898 -0.665856 5 6 0 1.178220 1.515776 -0.154395 6 6 0 1.925359 2.674195 -0.083490 7 1 0 3.361926 2.961140 2.041267 8 1 0 2.592905 0.709529 2.539427 9 1 0 0.319967 1.434917 0.489940 10 1 0 2.655758 2.865693 -0.846925 11 1 0 1.505457 3.553616 0.367306 12 1 0 4.225020 2.364877 0.568064 13 1 0 2.967860 -1.143403 1.015272 14 1 0 4.001162 -0.098899 -0.040512 15 1 0 2.417605 0.406479 -1.468391 16 1 0 1.121069 -0.554016 -0.649962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380282 0.000000 3 C 2.409977 1.381796 0.000000 4 C 3.226004 2.806583 2.145167 0.000000 5 C 2.805231 2.781858 2.806583 1.381796 0.000000 6 C 2.143942 2.805231 3.226004 2.409977 1.380282 7 H 1.073739 2.128860 3.375992 4.111960 3.417394 8 H 2.107586 1.076246 2.108197 3.345394 3.147705 9 H 3.344433 3.147705 3.345394 2.108197 1.076246 10 H 2.410113 3.244366 3.455638 2.698725 2.117780 11 H 2.580825 3.417394 4.111960 3.375992 2.128860 12 H 1.073772 2.117780 2.698725 3.455638 3.244366 13 H 3.374777 2.129059 1.073735 2.575862 3.412062 14 H 2.702368 2.119717 1.073920 2.419516 3.254098 15 H 3.464226 3.254098 2.419516 1.073920 2.119717 16 H 4.107085 3.412062 2.575862 1.073735 2.129059 6 7 8 9 10 6 C 0.000000 7 H 2.580825 0.000000 8 H 3.344433 2.430907 0.000000 9 H 2.107586 3.740253 3.145288 0.000000 10 H 1.073772 2.974800 4.015019 3.047991 0.000000 11 H 1.073739 2.568979 3.740253 2.430907 1.808531 12 H 2.410113 1.808531 3.047991 4.015019 2.171542 13 H 4.107085 4.249144 2.428373 3.732968 4.431482 14 H 3.464226 3.755831 3.048415 4.023080 3.353986 15 H 2.702368 4.442492 4.023080 3.048415 2.547679 16 H 3.374777 4.961902 3.732968 2.428373 3.753461 11 12 13 14 15 11 H 0.000000 12 H 2.974800 0.000000 13 H 4.961902 3.753461 0.000000 14 H 4.442492 2.547679 1.809249 0.000000 15 H 3.755831 3.353986 2.978841 2.191324 0.000000 16 H 4.249144 4.431482 2.555585 2.978841 1.809249 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.693099 -1.001538 1.071971 2 6 0 0.372881 -0.184757 1.390929 3 6 0 0.372881 1.159868 1.072583 4 6 0 0.372881 1.159868 -1.072583 5 6 0 0.372881 -0.184757 -1.390929 6 6 0 -0.693099 -1.001538 -1.071971 7 1 0 -0.642529 -2.052820 1.284490 8 1 0 1.324390 -0.653710 1.572644 9 1 0 1.324390 -0.653710 -1.572644 10 1 0 -1.683736 -0.587492 -1.085771 11 1 0 -0.642529 -2.052820 -1.284490 12 1 0 -1.683736 -0.587492 1.085771 13 1 0 1.242508 1.755305 1.277793 14 1 0 -0.556615 1.697278 1.095662 15 1 0 -0.556615 1.697278 -1.095662 16 1 0 1.242508 1.755305 -1.277793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421719 3.7477231 2.3787776 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8035052735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602766345 A.U. after 12 cycles Convg = 0.9430D-08 -V/T = 2.0017 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 0.000034212 0.000448853 0.000071693 2 6 0.000476331 -0.000693135 -0.000322467 3 6 -0.001117109 0.000319218 -0.000098758 4 6 0.000249057 -0.000116782 0.001133101 5 6 0.000051479 -0.000557547 -0.000705552 6 6 0.000080576 0.000434057 0.000113498 7 1 -0.000412381 0.000125142 -0.000055868 8 1 0.000004494 0.000063983 -0.000010070 9 1 0.000030611 0.000055648 0.000013480 10 1 -0.000364033 0.000372273 -0.000575768 11 1 0.000112654 -0.000042419 0.000417551 12 1 0.000682504 0.000038280 0.000367884 13 1 0.000092336 -0.000120385 0.000031430 14 1 0.000214064 -0.000173804 -0.000006881 15 1 -0.000060966 -0.000086030 -0.000254873 16 1 -0.000073831 -0.000067354 -0.000118401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133101 RMS 0.000369371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000735345 RMS 0.000245014 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.12245 0.00587 0.01409 0.01618 0.02001 Eigenvalues --- 0.02248 0.04072 0.04819 0.05247 0.05558 Eigenvalues --- 0.06300 0.06434 0.06553 0.06599 0.07259 Eigenvalues --- 0.07843 0.08177 0.08229 0.08293 0.08713 Eigenvalues --- 0.09507 0.09889 0.13694 0.15002 0.15012 Eigenvalues --- 0.15897 0.19226 0.24991 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34470 0.34598 0.35078 0.38736 0.39687 Eigenvalues --- 0.40974 0.442391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D1 D27 D2 1 0.70120 -0.49720 0.14150 -0.14150 0.13935 D29 R12 R1 A13 A7 1 -0.13935 0.13088 0.13088 -0.10778 -0.10778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03964 0.13088 -0.00044 -0.12245 2 R2 0.00164 0.00503 0.00000 0.00587 3 R3 0.00071 -0.00423 0.00000 0.01409 4 R4 -0.04689 -0.09631 -0.00047 0.01618 5 R5 -0.00150 -0.01827 0.00000 0.02001 6 R6 0.63171 0.70120 0.00023 0.02248 7 R7 -0.00538 0.00406 0.00000 0.04072 8 R8 -0.00443 -0.00401 -0.00057 0.04819 9 R9 -0.04689 -0.09631 0.00000 0.05247 10 R10 -0.00443 -0.00401 0.00050 0.05558 11 R11 -0.00538 0.00406 0.00000 0.06300 12 R12 0.03964 0.13088 0.00000 0.06434 13 R13 -0.00150 -0.01827 0.00027 0.06553 14 R14 0.00071 -0.00423 0.00000 0.06599 15 R15 0.00164 0.00503 -0.00055 0.07259 16 R16 -0.53802 -0.49720 0.00000 0.07843 17 A1 -0.04599 -0.03599 0.00019 0.08177 18 A2 -0.01165 -0.02678 0.00032 0.08229 19 A3 -0.01741 -0.01520 0.00000 0.08293 20 A4 -0.05091 0.03914 0.00000 0.08713 21 A5 0.02137 -0.01564 0.00003 0.09507 22 A6 0.02300 -0.02122 0.00042 0.09889 23 A7 -0.06873 -0.10778 -0.00061 0.13694 24 A8 0.01614 0.01158 0.00000 0.15002 25 A9 0.03142 0.02673 -0.00002 0.15012 26 A10 -0.00619 0.05047 0.00000 0.15897 27 A11 -0.05553 -0.02707 0.00000 0.19226 28 A12 0.01927 0.00635 0.00136 0.24991 29 A13 -0.06873 -0.10778 0.00004 0.34433 30 A14 -0.05553 -0.02707 0.00012 0.34435 31 A15 -0.00619 0.05047 0.00000 0.34436 32 A16 0.03142 0.02673 0.00000 0.34436 33 A17 0.01614 0.01158 0.00000 0.34441 34 A18 0.01927 0.00635 0.00000 0.34441 35 A19 -0.05091 0.03914 0.00004 0.34442 36 A20 0.02300 -0.02122 0.00037 0.34470 37 A21 0.02137 -0.01564 0.00000 0.34598 38 A22 -0.01165 -0.02678 -0.00008 0.35078 39 A23 -0.04599 -0.03599 0.00000 0.38736 40 A24 -0.01741 -0.01520 0.00107 0.39687 41 A25 0.15378 0.10754 0.00000 0.40974 42 A26 0.02783 0.03918 0.00016 0.44239 43 A27 -0.04003 0.00346 0.000001000.00000 44 A28 0.15378 0.10754 0.000001000.00000 45 A29 -0.04003 0.00346 0.000001000.00000 46 A30 0.02783 0.03918 0.000001000.00000 47 D1 0.11780 0.14150 0.000001000.00000 48 D2 0.13252 0.13935 0.000001000.00000 49 D3 -0.04374 -0.02555 0.000001000.00000 50 D4 -0.02902 -0.02770 0.000001000.00000 51 D5 0.11708 0.07580 0.000001000.00000 52 D6 0.16548 0.08328 0.000001000.00000 53 D7 0.02058 -0.01165 0.000001000.00000 54 D8 0.10205 0.07906 0.000001000.00000 55 D9 0.15045 0.08653 0.000001000.00000 56 D10 0.00555 -0.00839 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00569 0.00263 0.000001000.00000 59 D13 0.01217 0.00893 0.000001000.00000 60 D14 -0.01217 -0.00893 0.000001000.00000 61 D15 -0.00648 -0.00630 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00569 -0.00263 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00648 0.00630 0.000001000.00000 66 D20 -0.11708 -0.07580 0.000001000.00000 67 D21 -0.10205 -0.07906 0.000001000.00000 68 D22 -0.02058 0.01165 0.000001000.00000 69 D23 -0.00555 0.00839 0.000001000.00000 70 D24 -0.16548 -0.08328 0.000001000.00000 71 D25 -0.15045 -0.08653 0.000001000.00000 72 D26 0.04374 0.02555 0.000001000.00000 73 D27 -0.11780 -0.14150 0.000001000.00000 74 D28 0.02902 0.02770 0.000001000.00000 75 D29 -0.13252 -0.13935 0.000001000.00000 76 D30 -0.00419 0.03340 0.000001000.00000 77 D31 0.01053 0.03125 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00012 0.01059 0.000001000.00000 80 D34 0.02411 0.02108 0.000001000.00000 81 D35 -0.02411 -0.02108 0.000001000.00000 82 D36 -0.02399 -0.01049 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00012 -0.01059 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02399 0.01049 0.000001000.00000 87 D41 0.00419 -0.03340 0.000001000.00000 88 D42 -0.01053 -0.03125 0.000001000.00000 RFO step: Lambda0=1.600977776D-06 Lambda=-4.96054600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393239 RMS(Int)= 0.00001700 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60836 0.00063 0.00000 0.00270 0.00270 2.61106 R2 2.02907 0.00010 0.00000 0.00042 0.00042 2.02950 R3 2.02913 0.00023 0.00000 0.00079 0.00079 2.02992 R4 2.61122 -0.00010 0.00000 -0.00032 -0.00032 2.61090 R5 2.03381 -0.00002 0.00000 0.00002 0.00002 2.03383 R6 4.05378 -0.00038 0.00000 -0.00399 -0.00399 4.04978 R7 2.02906 0.00009 0.00000 0.00039 0.00039 2.02946 R8 2.02942 0.00015 0.00000 0.00052 0.00052 2.02993 R9 2.61122 -0.00010 0.00000 -0.00032 -0.00032 2.61090 R10 2.02942 0.00015 0.00000 0.00052 0.00052 2.02993 R11 2.02906 0.00009 0.00000 0.00039 0.00039 2.02946 R12 2.60836 0.00063 0.00000 0.00270 0.00270 2.61106 R13 2.03381 -0.00002 0.00000 0.00002 0.00002 2.03383 R14 2.02913 0.00023 0.00000 0.00079 0.00079 2.02992 R15 2.02907 0.00010 0.00000 0.00042 0.00042 2.02950 R16 4.05146 0.00034 0.00000 -0.01100 -0.01100 4.04046 A1 2.09124 0.00005 0.00000 -0.00266 -0.00266 2.08858 A2 2.07299 -0.00002 0.00000 0.00027 0.00024 2.07323 A3 2.00252 -0.00007 0.00000 -0.00166 -0.00166 2.00086 A4 2.12069 0.00074 0.00000 0.00263 0.00263 2.12331 A5 2.05325 -0.00035 0.00000 -0.00211 -0.00211 2.05114 A6 2.05207 -0.00039 0.00000 -0.00186 -0.00186 2.05021 A7 1.80327 -0.00012 0.00000 0.00059 0.00058 1.80385 A8 2.08932 -0.00001 0.00000 -0.00116 -0.00116 2.08816 A9 2.07374 0.00004 0.00000 0.00070 0.00070 2.07443 A10 1.76310 0.00000 0.00000 0.00099 0.00099 1.76409 A11 1.59229 0.00024 0.00000 0.00233 0.00233 1.59462 A12 2.00355 -0.00009 0.00000 -0.00146 -0.00147 2.00209 A13 1.80327 -0.00012 0.00000 0.00059 0.00058 1.80385 A14 1.59229 0.00024 0.00000 0.00233 0.00233 1.59462 A15 1.76310 0.00000 0.00000 0.00099 0.00099 1.76409 A16 2.07374 0.00004 0.00000 0.00070 0.00070 2.07443 A17 2.08932 -0.00001 0.00000 -0.00116 -0.00116 2.08816 A18 2.00355 -0.00009 0.00000 -0.00146 -0.00147 2.00209 A19 2.12069 0.00074 0.00000 0.00263 0.00263 2.12331 A20 2.05207 -0.00039 0.00000 -0.00186 -0.00186 2.05021 A21 2.05325 -0.00035 0.00000 -0.00211 -0.00211 2.05114 A22 2.07299 -0.00002 0.00000 0.00027 0.00024 2.07323 A23 2.09124 0.00005 0.00000 -0.00266 -0.00266 2.08858 A24 2.00252 -0.00007 0.00000 -0.00166 -0.00166 2.00086 A25 1.80399 -0.00032 0.00000 0.00169 0.00169 1.80567 A26 1.77004 -0.00013 0.00000 -0.00180 -0.00179 1.76824 A27 1.58365 0.00056 0.00000 0.00857 0.00856 1.59221 A28 1.80399 -0.00032 0.00000 0.00169 0.00169 1.80567 A29 1.58365 0.00056 0.00000 0.00857 0.00856 1.59221 A30 1.77004 -0.00013 0.00000 -0.00180 -0.00179 1.76824 D1 3.08414 -0.00037 0.00000 -0.00586 -0.00587 3.07828 D2 0.30809 -0.00024 0.00000 -0.00134 -0.00134 0.30675 D3 -0.58313 -0.00047 0.00000 -0.01477 -0.01477 -0.59790 D4 2.92401 -0.00034 0.00000 -0.01025 -0.01025 2.91376 D5 -1.13333 -0.00011 0.00000 0.00409 0.00409 -1.12923 D6 -3.07370 -0.00003 0.00000 0.00300 0.00300 -3.07070 D7 0.59355 0.00012 0.00000 0.00744 0.00744 0.60099 D8 1.64296 -0.00022 0.00000 -0.00048 -0.00048 1.64248 D9 -0.29741 -0.00014 0.00000 -0.00158 -0.00158 -0.29898 D10 -2.91334 0.00000 0.00000 0.00286 0.00286 -2.91048 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09501 0.00009 0.00000 0.00149 0.00149 2.09650 D13 -2.17118 0.00005 0.00000 0.00063 0.00063 -2.17055 D14 2.17118 -0.00005 0.00000 -0.00063 -0.00063 2.17055 D15 -2.01699 0.00004 0.00000 0.00086 0.00086 -2.01613 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09501 -0.00009 0.00000 -0.00149 -0.00149 -2.09650 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01699 -0.00004 0.00000 -0.00086 -0.00086 2.01613 D20 1.13333 0.00011 0.00000 -0.00409 -0.00409 1.12923 D21 -1.64296 0.00022 0.00000 0.00048 0.00048 -1.64248 D22 -0.59355 -0.00012 0.00000 -0.00744 -0.00744 -0.60099 D23 2.91334 0.00000 0.00000 -0.00286 -0.00286 2.91048 D24 3.07370 0.00003 0.00000 -0.00300 -0.00300 3.07070 D25 0.29741 0.00014 0.00000 0.00158 0.00158 0.29898 D26 0.58313 0.00047 0.00000 0.01477 0.01477 0.59790 D27 -3.08414 0.00037 0.00000 0.00586 0.00587 -3.07828 D28 -2.92401 0.00034 0.00000 0.01025 0.01025 -2.91376 D29 -0.30809 0.00024 0.00000 0.00134 0.00134 -0.30675 D30 1.13369 0.00000 0.00000 -0.00353 -0.00354 1.13015 D31 -1.64236 0.00013 0.00000 0.00099 0.00099 -1.64137 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09190 -0.00009 0.00000 -0.00294 -0.00296 -2.09485 D34 2.17653 -0.00013 0.00000 -0.00301 -0.00302 2.17351 D35 -2.17653 0.00013 0.00000 0.00301 0.00302 -2.17351 D36 2.01475 0.00004 0.00000 0.00007 0.00006 2.01482 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09190 0.00009 0.00000 0.00294 0.00296 2.09485 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01475 -0.00004 0.00000 -0.00007 -0.00006 -2.01482 D41 -1.13369 0.00000 0.00000 0.00353 0.00354 -1.13015 D42 1.64236 -0.00013 0.00000 -0.00099 -0.00099 1.64137 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.014748 0.001800 NO RMS Displacement 0.003934 0.001200 NO Predicted change in Energy=-2.405498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.473364 2.181877 1.311257 2 6 0 3.190121 0.874193 1.656023 3 6 0 3.255711 -0.150044 0.731073 4 6 0 1.707036 0.344202 -0.665352 5 6 0 1.180269 1.515620 -0.156241 6 6 0 1.928253 2.674985 -0.081954 7 1 0 3.355897 2.961294 2.040715 8 1 0 2.594101 0.710085 2.537021 9 1 0 0.322365 1.435090 0.488619 10 1 0 2.652416 2.873497 -0.850111 11 1 0 1.506296 3.551578 0.372947 12 1 0 4.230771 2.369779 0.573076 13 1 0 2.965868 -1.143697 1.017424 14 1 0 4.001505 -0.104650 -0.040694 15 1 0 2.415844 0.401400 -1.470469 16 1 0 1.119033 -0.554295 -0.647849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381712 0.000000 3 C 2.412849 1.381628 0.000000 4 C 3.225515 2.805212 2.143053 0.000000 5 C 2.802807 2.781229 2.805212 1.381628 0.000000 6 C 2.138121 2.802807 3.225515 2.412849 1.381712 7 H 1.073964 2.128722 3.377221 4.109831 3.413201 8 H 2.107551 1.076257 2.106893 3.343045 3.146659 9 H 3.341140 3.146659 3.343045 2.106893 1.076257 10 H 2.413256 3.250701 3.464954 2.706513 2.119553 11 H 2.574075 3.413201 4.109831 3.377221 2.128722 12 H 1.074190 2.119553 2.706513 3.464954 3.250701 13 H 3.376881 2.128374 1.073942 2.574924 3.411424 14 H 2.708303 2.120218 1.074195 2.419970 3.255456 15 H 3.467917 3.255456 2.419970 1.074195 2.120218 16 H 4.107019 3.411424 2.574924 1.073942 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.574075 0.000000 8 H 3.341140 2.427878 0.000000 9 H 2.107551 3.733713 3.143624 0.000000 10 H 1.074190 2.976486 4.019505 3.048008 0.000000 11 H 1.073964 2.559474 3.733713 2.427878 1.808109 12 H 2.413256 1.808109 3.048008 4.019505 2.184124 13 H 4.107019 4.248552 2.425674 3.730668 4.441147 14 H 3.467917 3.761526 3.047818 4.023312 3.368168 15 H 2.708303 4.445803 4.023312 3.047818 2.559702 16 H 3.376881 4.958962 3.730668 2.425674 3.760577 11 12 13 14 15 11 H 0.000000 12 H 2.976486 0.000000 13 H 4.958962 3.760577 0.000000 14 H 4.445803 2.559702 1.808805 0.000000 15 H 3.761526 3.368168 2.979843 2.194235 0.000000 16 H 4.248552 4.441147 2.555646 2.979843 1.808805 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.178228 1.206400 1.069060 2 6 0 -0.414179 0.000256 1.390614 3 6 0 0.178228 -1.206448 1.071527 4 6 0 0.178228 -1.206448 -1.071527 5 6 0 -0.414179 0.000256 -1.390614 6 6 0 0.178228 1.206400 -1.069060 7 1 0 -0.337276 2.124697 1.279737 8 1 0 -1.475073 -0.000086 1.571812 9 1 0 -1.475073 -0.000086 -1.571812 10 1 0 1.249725 1.278846 -1.092062 11 1 0 -0.337276 2.124697 -1.279737 12 1 0 1.249725 1.278846 1.092062 13 1 0 -0.340578 -2.123853 1.277823 14 1 0 1.249537 -1.280851 1.097117 15 1 0 1.249537 -1.280851 -1.097117 16 1 0 -0.340578 -2.123853 -1.277823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351175 3.7552575 2.3787494 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7889673243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602797955 A.U. after 14 cycles Convg = 0.8736D-08 -V/T = 2.0017 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 -0.000071998 0.000215263 -0.000255699 2 6 0.000181684 -0.000706423 -0.000378046 3 6 0.000051634 0.000420631 0.000605355 4 6 -0.000432189 0.000575039 0.000169096 5 6 0.000112487 -0.000684340 -0.000440440 6 6 0.000315760 0.000091513 0.000093939 7 1 -0.000221780 0.000004840 -0.000051294 8 1 -0.000125360 0.000087161 -0.000006401 9 1 0.000040652 0.000034180 0.000143291 10 1 -0.000160026 0.000087187 -0.000182872 11 1 0.000059776 -0.000085016 0.000202583 12 1 0.000208396 -0.000030392 0.000149331 13 1 0.000006867 0.000009969 -0.000022625 14 1 -0.000108269 0.000024108 -0.000111698 15 1 0.000118041 -0.000048117 0.000092363 16 1 0.000024325 0.000004397 -0.000006883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706423 RMS 0.000250433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000632806 RMS 0.000124486 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.12411 0.00588 0.01407 0.01553 0.02004 Eigenvalues --- 0.02225 0.04084 0.04345 0.05269 0.05444 Eigenvalues --- 0.06285 0.06439 0.06540 0.06613 0.07285 Eigenvalues --- 0.07849 0.08140 0.08238 0.08286 0.08698 Eigenvalues --- 0.09532 0.09823 0.13564 0.14987 0.14997 Eigenvalues --- 0.15914 0.19255 0.24983 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34468 0.34598 0.35081 0.38726 0.39455 Eigenvalues --- 0.40984 0.442091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D29 D2 R1 1 0.69171 -0.51119 -0.13504 0.13504 0.13304 R12 D1 D27 A28 A25 1 0.13304 0.13055 -0.13055 0.10929 0.10929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03973 0.13304 0.00028 -0.12411 2 R2 0.00168 0.00519 0.00000 0.00588 3 R3 0.00077 -0.00349 0.00000 0.01407 4 R4 -0.04681 -0.10089 -0.00038 0.01553 5 R5 -0.00148 -0.01761 0.00000 0.02004 6 R6 0.63216 0.69171 0.00006 0.02225 7 R7 -0.00534 0.00410 0.00000 0.04084 8 R8 -0.00438 -0.00369 -0.00046 0.04345 9 R9 -0.04681 -0.10089 0.00000 0.05269 10 R10 -0.00438 -0.00369 0.00011 0.05444 11 R11 -0.00534 0.00410 0.00000 0.06285 12 R12 0.03973 0.13304 0.00000 0.06439 13 R13 -0.00148 -0.01761 0.00007 0.06540 14 R14 0.00077 -0.00349 0.00000 0.06613 15 R15 0.00168 0.00519 0.00000 0.07285 16 R16 -0.53834 -0.51119 0.00000 0.07849 17 A1 -0.04613 -0.03934 0.00013 0.08140 18 A2 -0.01267 -0.02716 0.00003 0.08238 19 A3 -0.01780 -0.01678 0.00000 0.08286 20 A4 -0.05091 0.04034 0.00000 0.08698 21 A5 0.02146 -0.01806 -0.00012 0.09532 22 A6 0.02278 -0.02206 0.00018 0.09823 23 A7 -0.06888 -0.10615 -0.00028 0.13564 24 A8 0.01618 0.01057 0.00000 0.14987 25 A9 0.03174 0.02816 -0.00008 0.14997 26 A10 -0.00625 0.05050 0.00000 0.15914 27 A11 -0.05507 -0.02600 0.00000 0.19255 28 A12 0.01934 0.00495 0.00003 0.24983 29 A13 -0.06888 -0.10615 0.00000 0.34433 30 A14 -0.05507 -0.02600 0.00000 0.34436 31 A15 -0.00625 0.05050 0.00000 0.34436 32 A16 0.03174 0.02816 -0.00001 0.34436 33 A17 0.01618 0.01057 0.00005 0.34441 34 A18 0.01934 0.00495 0.00000 0.34441 35 A19 -0.05091 0.04034 0.00000 0.34441 36 A20 0.02278 -0.02206 0.00002 0.34468 37 A21 0.02146 -0.01806 0.00000 0.34598 38 A22 -0.01267 -0.02716 0.00014 0.35081 39 A23 -0.04613 -0.03934 0.00000 0.38726 40 A24 -0.01780 -0.01678 0.00058 0.39455 41 A25 0.15367 0.10929 0.00000 0.40984 42 A26 0.02831 0.03487 -0.00064 0.44209 43 A27 -0.03972 0.01459 0.000001000.00000 44 A28 0.15367 0.10929 0.000001000.00000 45 A29 -0.03972 0.01459 0.000001000.00000 46 A30 0.02831 0.03487 0.000001000.00000 47 D1 0.11746 0.13055 0.000001000.00000 48 D2 0.13229 0.13504 0.000001000.00000 49 D3 -0.04429 -0.04462 0.000001000.00000 50 D4 -0.02946 -0.04013 0.000001000.00000 51 D5 0.11668 0.07999 0.000001000.00000 52 D6 0.16517 0.08669 0.000001000.00000 53 D7 0.02061 -0.00493 0.000001000.00000 54 D8 0.10161 0.07630 0.000001000.00000 55 D9 0.15010 0.08300 0.000001000.00000 56 D10 0.00554 -0.00862 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00578 0.00427 0.000001000.00000 59 D13 0.01230 0.00947 0.000001000.00000 60 D14 -0.01230 -0.00947 0.000001000.00000 61 D15 -0.00652 -0.00519 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00578 -0.00427 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00652 0.00519 0.000001000.00000 66 D20 -0.11668 -0.07999 0.000001000.00000 67 D21 -0.10161 -0.07630 0.000001000.00000 68 D22 -0.02061 0.00493 0.000001000.00000 69 D23 -0.00554 0.00862 0.000001000.00000 70 D24 -0.16517 -0.08669 0.000001000.00000 71 D25 -0.15010 -0.08300 0.000001000.00000 72 D26 0.04429 0.04462 0.000001000.00000 73 D27 -0.11746 -0.13055 0.000001000.00000 74 D28 0.02946 0.04013 0.000001000.00000 75 D29 -0.13229 -0.13504 0.000001000.00000 76 D30 -0.00431 0.02871 0.000001000.00000 77 D31 0.01052 0.03320 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00040 0.00625 0.000001000.00000 80 D34 0.02372 0.01595 0.000001000.00000 81 D35 -0.02372 -0.01595 0.000001000.00000 82 D36 -0.02411 -0.00971 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00040 -0.00625 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02411 0.00971 0.000001000.00000 87 D41 0.00431 -0.02871 0.000001000.00000 88 D42 -0.01052 -0.03320 0.000001000.00000 RFO step: Lambda0=6.282707555D-07 Lambda=-1.79183941D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290514 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00015 0.00000 0.00048 0.00048 2.61153 R2 2.02950 -0.00001 0.00000 0.00001 0.00001 2.02951 R3 2.02992 0.00004 0.00000 0.00027 0.00027 2.03019 R4 2.61090 -0.00063 0.00000 -0.00191 -0.00191 2.60899 R5 2.03383 0.00005 0.00000 0.00034 0.00034 2.03417 R6 4.04978 0.00010 0.00000 -0.00621 -0.00621 4.04357 R7 2.02946 -0.00002 0.00000 -0.00004 -0.00004 2.02941 R8 2.02993 0.00001 0.00000 0.00010 0.00010 2.03003 R9 2.61090 -0.00063 0.00000 -0.00191 -0.00191 2.60899 R10 2.02993 0.00001 0.00000 0.00010 0.00010 2.03003 R11 2.02946 -0.00002 0.00000 -0.00004 -0.00004 2.02941 R12 2.61106 0.00015 0.00000 0.00048 0.00048 2.61153 R13 2.03383 0.00005 0.00000 0.00034 0.00034 2.03417 R14 2.02992 0.00004 0.00000 0.00027 0.00027 2.03019 R15 2.02950 -0.00001 0.00000 0.00001 0.00001 2.02951 R16 4.04046 -0.00020 0.00000 -0.00629 -0.00629 4.03417 A1 2.08858 0.00000 0.00000 -0.00215 -0.00215 2.08643 A2 2.07323 -0.00002 0.00000 0.00075 0.00073 2.07397 A3 2.00086 0.00001 0.00000 0.00002 0.00002 2.00089 A4 2.12331 0.00008 0.00000 0.00001 0.00000 2.12332 A5 2.05114 -0.00008 0.00000 -0.00154 -0.00155 2.04960 A6 2.05021 -0.00002 0.00000 -0.00021 -0.00022 2.04999 A7 1.80385 -0.00004 0.00000 0.00115 0.00115 1.80500 A8 2.08816 0.00001 0.00000 -0.00014 -0.00014 2.08802 A9 2.07443 0.00005 0.00000 0.00051 0.00051 2.07495 A10 1.76409 -0.00004 0.00000 -0.00004 -0.00004 1.76405 A11 1.59462 -0.00003 0.00000 -0.00117 -0.00116 1.59346 A12 2.00209 -0.00001 0.00000 -0.00040 -0.00040 2.00169 A13 1.80385 -0.00004 0.00000 0.00115 0.00115 1.80500 A14 1.59462 -0.00003 0.00000 -0.00117 -0.00116 1.59346 A15 1.76409 -0.00004 0.00000 -0.00004 -0.00004 1.76405 A16 2.07443 0.00005 0.00000 0.00051 0.00051 2.07495 A17 2.08816 0.00001 0.00000 -0.00014 -0.00014 2.08802 A18 2.00209 -0.00001 0.00000 -0.00040 -0.00040 2.00169 A19 2.12331 0.00008 0.00000 0.00001 0.00000 2.12332 A20 2.05021 -0.00002 0.00000 -0.00021 -0.00022 2.04999 A21 2.05114 -0.00008 0.00000 -0.00154 -0.00155 2.04960 A22 2.07323 -0.00002 0.00000 0.00075 0.00073 2.07397 A23 2.08858 0.00000 0.00000 -0.00215 -0.00215 2.08643 A24 2.00086 0.00001 0.00000 0.00002 0.00002 2.00089 A25 1.80567 -0.00005 0.00000 0.00095 0.00095 1.80662 A26 1.76824 -0.00013 0.00000 -0.00375 -0.00375 1.76449 A27 1.59221 0.00021 0.00000 0.00594 0.00594 1.59815 A28 1.80567 -0.00005 0.00000 0.00095 0.00095 1.80662 A29 1.59221 0.00021 0.00000 0.00594 0.00594 1.59815 A30 1.76824 -0.00013 0.00000 -0.00375 -0.00375 1.76449 D1 3.07828 -0.00016 0.00000 -0.00729 -0.00729 3.07099 D2 0.30675 -0.00010 0.00000 -0.00193 -0.00193 0.30482 D3 -0.59790 -0.00017 0.00000 -0.01011 -0.01011 -0.60801 D4 2.91376 -0.00011 0.00000 -0.00475 -0.00475 2.90901 D5 -1.12923 -0.00005 0.00000 0.00214 0.00214 -1.12709 D6 -3.07070 0.00002 0.00000 0.00145 0.00145 -3.06925 D7 0.60099 -0.00009 0.00000 0.00161 0.00161 0.60261 D8 1.64248 -0.00012 0.00000 -0.00349 -0.00349 1.63899 D9 -0.29898 -0.00005 0.00000 -0.00418 -0.00418 -0.30317 D10 -2.91048 -0.00016 0.00000 -0.00402 -0.00402 -2.91450 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09650 0.00003 0.00000 0.00039 0.00039 2.09689 D13 -2.17055 0.00002 0.00000 -0.00029 -0.00029 -2.17084 D14 2.17055 -0.00002 0.00000 0.00029 0.00029 2.17084 D15 -2.01613 0.00002 0.00000 0.00068 0.00068 -2.01546 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09650 -0.00003 0.00000 -0.00039 -0.00039 -2.09689 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01613 -0.00002 0.00000 -0.00068 -0.00068 2.01546 D20 1.12923 0.00005 0.00000 -0.00214 -0.00214 1.12709 D21 -1.64248 0.00012 0.00000 0.00349 0.00349 -1.63899 D22 -0.60099 0.00009 0.00000 -0.00161 -0.00161 -0.60261 D23 2.91048 0.00016 0.00000 0.00402 0.00402 2.91450 D24 3.07070 -0.00002 0.00000 -0.00145 -0.00145 3.06925 D25 0.29898 0.00005 0.00000 0.00418 0.00418 0.30317 D26 0.59790 0.00017 0.00000 0.01011 0.01011 0.60801 D27 -3.07828 0.00016 0.00000 0.00729 0.00729 -3.07099 D28 -2.91376 0.00011 0.00000 0.00475 0.00475 -2.90901 D29 -0.30675 0.00010 0.00000 0.00193 0.00193 -0.30482 D30 1.13015 0.00004 0.00000 -0.00225 -0.00225 1.12791 D31 -1.64137 0.00010 0.00000 0.00312 0.00312 -1.63826 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09485 -0.00003 0.00000 -0.00265 -0.00265 -2.09751 D34 2.17351 -0.00007 0.00000 -0.00360 -0.00360 2.16992 D35 -2.17351 0.00007 0.00000 0.00360 0.00360 -2.16992 D36 2.01482 0.00004 0.00000 0.00095 0.00094 2.01576 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09485 0.00003 0.00000 0.00265 0.00265 2.09751 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01482 -0.00004 0.00000 -0.00095 -0.00094 -2.01576 D41 -1.13015 -0.00004 0.00000 0.00225 0.00225 -1.12791 D42 1.64137 -0.00010 0.00000 -0.00312 -0.00312 1.63826 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.011165 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-8.648540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.472980 2.181943 1.309151 2 6 0 3.190762 0.873984 1.654724 3 6 0 3.254255 -0.149536 0.730345 4 6 0 1.707955 0.343952 -0.663939 5 6 0 1.181395 1.515255 -0.157103 6 6 0 1.930276 2.674283 -0.081891 7 1 0 3.349988 2.960681 2.038433 8 1 0 2.592454 0.711588 2.534710 9 1 0 0.325116 1.435189 0.490272 10 1 0 2.649945 2.877044 -0.853353 11 1 0 1.508503 3.548375 0.377983 12 1 0 4.235117 2.371151 0.575981 13 1 0 2.963993 -1.142897 1.017200 14 1 0 3.998999 -0.105268 -0.042572 15 1 0 2.417518 0.399447 -1.468579 16 1 0 1.119594 -0.554274 -0.645877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381964 0.000000 3 C 2.412188 1.380616 0.000000 4 C 3.222826 2.802829 2.139768 0.000000 5 C 2.801024 2.780558 2.802829 1.380616 0.000000 6 C 2.134791 2.801024 3.222826 2.412188 1.381964 7 H 1.073970 2.127649 3.375457 4.104431 3.407701 8 H 2.106956 1.076439 2.106002 3.338989 3.143696 9 H 3.337252 3.143696 3.338989 2.106002 1.076439 10 H 2.415984 3.255025 3.468931 2.709203 2.120347 11 H 2.567757 3.407701 4.104431 3.375457 2.127649 12 H 1.074333 2.120347 2.709203 3.468931 3.255025 13 H 3.376221 2.127362 1.073920 2.571883 3.409167 14 H 2.708355 2.119668 1.074246 2.415943 3.252400 15 H 3.465122 3.252400 2.415943 1.074246 2.119668 16 H 4.104563 3.409167 2.571883 1.073920 2.127362 6 7 8 9 10 6 C 0.000000 7 H 2.567757 0.000000 8 H 3.337252 2.424576 0.000000 9 H 2.106956 3.724752 3.137538 0.000000 10 H 1.074333 2.976488 4.021378 3.047804 0.000000 11 H 1.073970 2.548243 3.724752 2.424576 1.808249 12 H 2.415984 1.808249 3.047804 4.021378 2.193557 13 H 4.104563 4.246324 2.424869 3.726641 4.444944 14 H 3.465122 3.761893 3.047623 4.019248 3.372166 15 H 2.708355 4.441683 4.019248 3.047623 2.563398 16 H 3.376221 4.953290 3.726641 2.424869 3.762840 11 12 13 14 15 11 H 0.000000 12 H 2.976488 0.000000 13 H 4.953290 3.762840 0.000000 14 H 4.441683 2.563398 1.808599 0.000000 15 H 3.761893 3.372166 2.975997 2.188450 0.000000 16 H 4.246324 4.444944 2.552275 2.975997 1.808599 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.178173 1.206209 1.067395 2 6 0 -0.413306 -0.000325 1.390279 3 6 0 0.178173 -1.205978 1.069884 4 6 0 0.178173 -1.205978 -1.069884 5 6 0 -0.413306 -0.000325 -1.390279 6 6 0 0.178173 1.206209 -1.067395 7 1 0 -0.341704 2.122944 1.274121 8 1 0 -1.474843 -0.000201 1.568769 9 1 0 -1.474843 -0.000201 -1.568769 10 1 0 1.249405 1.282299 -1.096778 11 1 0 -0.341704 2.122944 -1.274121 12 1 0 1.249405 1.282299 1.096778 13 1 0 -0.340613 -2.123379 1.276138 14 1 0 1.249513 -1.281099 1.094225 15 1 0 1.249513 -1.281099 -1.094225 16 1 0 -0.340613 -2.123379 -1.276138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372897 3.7624175 2.3818797 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8947910412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602803802 A.U. after 10 cycles Convg = 0.2956D-08 -V/T = 2.0017 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 -0.000235049 0.000670593 -0.000323083 2 6 -0.000335060 -0.000393128 0.000000464 3 6 0.000706707 -0.000344536 0.000548277 4 6 -0.000662598 0.000092466 -0.000686412 5 6 -0.000116586 -0.000462852 0.000197461 6 6 0.000538240 0.000423805 0.000374184 7 1 0.000094117 0.000050181 0.000005321 8 1 -0.000007031 0.000005603 -0.000051471 9 1 0.000050653 -0.000012806 0.000000543 10 1 0.000008996 -0.000039951 0.000022410 11 1 0.000007532 0.000077814 -0.000072751 12 1 -0.000034822 -0.000025967 -0.000017100 13 1 -0.000017792 -0.000034397 -0.000040961 14 1 -0.000046973 0.000032047 -0.000009552 15 1 0.000021765 0.000010109 0.000052429 16 1 0.000027901 -0.000048979 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706707 RMS 0.000275205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000621825 RMS 0.000132422 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.12947 0.00588 0.01405 0.01994 0.02008 Eigenvalues --- 0.02463 0.03564 0.04097 0.05280 0.05493 Eigenvalues --- 0.06273 0.06437 0.06614 0.06619 0.07308 Eigenvalues --- 0.07857 0.08134 0.08252 0.08285 0.08690 Eigenvalues --- 0.09502 0.09771 0.13427 0.14962 0.14967 Eigenvalues --- 0.15930 0.19267 0.24959 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34468 0.34598 0.35081 0.38722 0.39171 Eigenvalues --- 0.40985 0.444251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R1 D26 1 0.63514 -0.56089 0.14089 0.14089 0.12632 D3 D29 D2 A28 A25 1 -0.12632 -0.11864 0.11864 0.11666 0.11666 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03972 0.14089 0.00086 -0.12947 2 R2 0.00167 0.00592 0.00000 0.00588 3 R3 0.00078 -0.00174 0.00000 0.01405 4 R4 -0.04690 -0.10530 0.00013 0.01994 5 R5 -0.00147 -0.01589 0.00000 0.02008 6 R6 0.63167 0.63514 0.00028 0.02463 7 R7 -0.00535 0.00452 -0.00006 0.03564 8 R8 -0.00439 -0.00303 0.00000 0.04097 9 R9 -0.04690 -0.10530 0.00000 0.05280 10 R10 -0.00439 -0.00303 -0.00008 0.05493 11 R11 -0.00535 0.00452 0.00000 0.06273 12 R12 0.03972 0.14089 0.00000 0.06437 13 R13 -0.00147 -0.01589 -0.00014 0.06614 14 R14 0.00078 -0.00174 0.00000 0.06619 15 R15 0.00167 0.00592 0.00002 0.07308 16 R16 -0.53894 -0.56089 0.00000 0.07857 17 A1 -0.04592 -0.05546 -0.00004 0.08134 18 A2 -0.01325 -0.02170 0.00001 0.08252 19 A3 -0.01797 -0.01884 0.00000 0.08285 20 A4 -0.05093 0.04185 0.00000 0.08690 21 A5 0.02143 -0.02990 -0.00003 0.09502 22 A6 0.02257 -0.02488 0.00010 0.09771 23 A7 -0.06876 -0.09632 -0.00024 0.13427 24 A8 0.01622 0.00921 0.00000 0.14962 25 A9 0.03177 0.03028 -0.00006 0.14967 26 A10 -0.00631 0.05162 0.00000 0.15930 27 A11 -0.05513 -0.02937 0.00000 0.19267 28 A12 0.01929 -0.00003 0.00014 0.24959 29 A13 -0.06876 -0.09632 0.00003 0.34433 30 A14 -0.05513 -0.02937 0.00000 0.34436 31 A15 -0.00631 0.05162 0.00000 0.34436 32 A16 0.03177 0.03028 0.00004 0.34436 33 A17 0.01622 0.00921 -0.00003 0.34441 34 A18 0.01929 -0.00003 0.00000 0.34441 35 A19 -0.05093 0.04185 0.00000 0.34441 36 A20 0.02257 -0.02488 -0.00001 0.34468 37 A21 0.02143 -0.02990 0.00000 0.34598 38 A22 -0.01325 -0.02170 -0.00008 0.35081 39 A23 -0.04592 -0.05546 0.00000 0.38722 40 A24 -0.01797 -0.01884 0.00046 0.39171 41 A25 0.15384 0.11666 0.00000 0.40985 42 A26 0.02848 0.00776 0.00060 0.44425 43 A27 -0.03970 0.06123 0.000001000.00000 44 A28 0.15384 0.11666 0.000001000.00000 45 A29 -0.03970 0.06123 0.000001000.00000 46 A30 0.02848 0.00776 0.000001000.00000 47 D1 0.11686 0.07402 0.000001000.00000 48 D2 0.13207 0.11864 0.000001000.00000 49 D3 -0.04497 -0.12632 0.000001000.00000 50 D4 -0.02976 -0.08170 0.000001000.00000 51 D5 0.11692 0.09832 0.000001000.00000 52 D6 0.16541 0.09738 0.000001000.00000 53 D7 0.02082 0.01590 0.000001000.00000 54 D8 0.10147 0.05267 0.000001000.00000 55 D9 0.14996 0.05172 0.000001000.00000 56 D10 0.00537 -0.02976 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00581 0.00717 0.000001000.00000 59 D13 0.01231 0.00656 0.000001000.00000 60 D14 -0.01231 -0.00656 0.000001000.00000 61 D15 -0.00650 0.00061 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00581 -0.00717 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00650 -0.00061 0.000001000.00000 66 D20 -0.11692 -0.09832 0.000001000.00000 67 D21 -0.10147 -0.05267 0.000001000.00000 68 D22 -0.02082 -0.01590 0.000001000.00000 69 D23 -0.00537 0.02976 0.000001000.00000 70 D24 -0.16541 -0.09738 0.000001000.00000 71 D25 -0.14996 -0.05172 0.000001000.00000 72 D26 0.04497 0.12632 0.000001000.00000 73 D27 -0.11686 -0.07402 0.000001000.00000 74 D28 0.02976 0.08170 0.000001000.00000 75 D29 -0.13207 -0.11864 0.000001000.00000 76 D30 -0.00464 0.00901 0.000001000.00000 77 D31 0.01057 0.05363 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00088 -0.01536 0.000001000.00000 80 D34 0.02319 -0.01109 0.000001000.00000 81 D35 -0.02319 0.01109 0.000001000.00000 82 D36 -0.02407 -0.00427 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00088 0.01536 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02407 0.00427 0.000001000.00000 87 D41 0.00464 -0.00901 0.000001000.00000 88 D42 -0.01057 -0.05363 0.000001000.00000 RFO step: Lambda0=5.761230937D-06 Lambda=-6.56879129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112653 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61153 0.00060 0.00000 -0.00025 -0.00025 2.61129 R2 2.02951 0.00003 0.00000 -0.00003 -0.00003 2.02948 R3 2.03019 -0.00002 0.00000 -0.00009 -0.00009 2.03010 R4 2.60899 0.00010 0.00000 0.00082 0.00082 2.60980 R5 2.03417 -0.00004 0.00000 -0.00006 -0.00006 2.03412 R6 4.04357 0.00062 0.00000 0.00172 0.00172 4.04530 R7 2.02941 0.00003 0.00000 -0.00001 -0.00001 2.02940 R8 2.03003 -0.00002 0.00000 -0.00007 -0.00007 2.02996 R9 2.60899 0.00010 0.00000 0.00082 0.00082 2.60980 R10 2.03003 -0.00002 0.00000 -0.00007 -0.00007 2.02996 R11 2.02941 0.00003 0.00000 -0.00001 -0.00001 2.02940 R12 2.61153 0.00060 0.00000 -0.00025 -0.00025 2.61129 R13 2.03417 -0.00004 0.00000 -0.00006 -0.00006 2.03412 R14 2.03019 -0.00002 0.00000 -0.00009 -0.00009 2.03010 R15 2.02951 0.00003 0.00000 -0.00003 -0.00003 2.02948 R16 4.03417 -0.00045 0.00000 0.00682 0.00682 4.04099 A1 2.08643 0.00004 0.00000 0.00131 0.00131 2.08774 A2 2.07397 -0.00004 0.00000 0.00009 0.00009 2.07406 A3 2.00089 -0.00002 0.00000 0.00049 0.00049 2.00138 A4 2.12332 0.00012 0.00000 0.00020 0.00020 2.12352 A5 2.04960 -0.00006 0.00000 0.00040 0.00040 2.05000 A6 2.04999 -0.00004 0.00000 0.00026 0.00026 2.05025 A7 1.80500 -0.00015 0.00000 -0.00091 -0.00091 1.80409 A8 2.08802 0.00007 0.00000 0.00057 0.00057 2.08859 A9 2.07495 0.00000 0.00000 -0.00026 -0.00026 2.07469 A10 1.76405 0.00003 0.00000 -0.00028 -0.00028 1.76377 A11 1.59346 0.00003 0.00000 0.00011 0.00011 1.59356 A12 2.00169 -0.00001 0.00000 0.00025 0.00025 2.00194 A13 1.80500 -0.00015 0.00000 -0.00091 -0.00091 1.80409 A14 1.59346 0.00003 0.00000 0.00011 0.00011 1.59356 A15 1.76405 0.00003 0.00000 -0.00028 -0.00028 1.76377 A16 2.07495 0.00000 0.00000 -0.00026 -0.00026 2.07469 A17 2.08802 0.00007 0.00000 0.00057 0.00057 2.08859 A18 2.00169 -0.00001 0.00000 0.00025 0.00025 2.00194 A19 2.12332 0.00012 0.00000 0.00020 0.00020 2.12352 A20 2.04999 -0.00004 0.00000 0.00026 0.00026 2.05025 A21 2.04960 -0.00006 0.00000 0.00040 0.00040 2.05000 A22 2.07397 -0.00004 0.00000 0.00009 0.00009 2.07406 A23 2.08643 0.00004 0.00000 0.00131 0.00131 2.08774 A24 2.00089 -0.00002 0.00000 0.00049 0.00049 2.00138 A25 1.80662 0.00002 0.00000 -0.00181 -0.00181 1.80480 A26 1.76449 -0.00003 0.00000 -0.00008 -0.00008 1.76442 A27 1.59815 0.00003 0.00000 -0.00185 -0.00185 1.59630 A28 1.80662 0.00002 0.00000 -0.00181 -0.00181 1.80480 A29 1.59815 0.00003 0.00000 -0.00185 -0.00185 1.59630 A30 1.76449 -0.00003 0.00000 -0.00008 -0.00008 1.76442 D1 3.07099 0.00010 0.00000 0.00177 0.00176 3.07275 D2 0.30482 0.00004 0.00000 -0.00086 -0.00086 0.30396 D3 -0.60801 0.00008 0.00000 0.00576 0.00576 -0.60225 D4 2.90901 0.00002 0.00000 0.00313 0.00313 2.91214 D5 -1.12709 -0.00003 0.00000 -0.00296 -0.00296 -1.13005 D6 -3.06925 0.00001 0.00000 -0.00225 -0.00225 -3.07149 D7 0.60261 -0.00008 0.00000 -0.00347 -0.00347 0.59914 D8 1.63899 0.00003 0.00000 -0.00031 -0.00031 1.63868 D9 -0.30317 0.00007 0.00000 0.00041 0.00041 -0.30275 D10 -2.91450 -0.00003 0.00000 -0.00081 -0.00081 -2.91531 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09689 -0.00002 0.00000 -0.00039 -0.00039 2.09650 D13 -2.17084 -0.00003 0.00000 -0.00015 -0.00015 -2.17099 D14 2.17084 0.00003 0.00000 0.00015 0.00015 2.17099 D15 -2.01546 0.00000 0.00000 -0.00025 -0.00025 -2.01570 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09689 0.00002 0.00000 0.00039 0.00039 -2.09650 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01546 0.00000 0.00000 0.00025 0.00025 2.01570 D20 1.12709 0.00003 0.00000 0.00296 0.00296 1.13005 D21 -1.63899 -0.00003 0.00000 0.00031 0.00031 -1.63868 D22 -0.60261 0.00008 0.00000 0.00347 0.00347 -0.59914 D23 2.91450 0.00003 0.00000 0.00081 0.00081 2.91531 D24 3.06925 -0.00001 0.00000 0.00225 0.00225 3.07149 D25 0.30317 -0.00007 0.00000 -0.00041 -0.00041 0.30275 D26 0.60801 -0.00008 0.00000 -0.00576 -0.00576 0.60225 D27 -3.07099 -0.00010 0.00000 -0.00177 -0.00176 -3.07275 D28 -2.90901 -0.00002 0.00000 -0.00313 -0.00313 -2.91214 D29 -0.30482 -0.00004 0.00000 0.00086 0.00086 -0.30396 D30 1.12791 0.00011 0.00000 0.00251 0.00251 1.13041 D31 -1.63826 0.00005 0.00000 -0.00012 -0.00012 -1.63838 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09751 0.00003 0.00000 0.00076 0.00076 -2.09675 D34 2.16992 0.00004 0.00000 0.00069 0.00069 2.17061 D35 -2.16992 -0.00004 0.00000 -0.00069 -0.00069 -2.17061 D36 2.01576 -0.00001 0.00000 0.00007 0.00007 2.01583 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09751 -0.00003 0.00000 -0.00076 -0.00076 2.09675 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01576 0.00001 0.00000 -0.00007 -0.00007 -2.01583 D41 -1.12791 -0.00011 0.00000 -0.00251 -0.00251 -1.13041 D42 1.63826 -0.00005 0.00000 0.00012 0.00012 1.63838 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.003721 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-4.044355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.474218 2.181718 1.310469 2 6 0 3.189668 0.874119 1.654970 3 6 0 3.254661 -0.149807 0.730500 4 6 0 1.707701 0.343892 -0.664379 5 6 0 1.181257 1.515086 -0.155996 6 6 0 1.928905 2.674891 -0.082925 7 1 0 3.351957 2.961189 2.039069 8 1 0 2.590807 0.711695 2.534537 9 1 0 0.325388 1.434684 0.491830 10 1 0 2.649952 2.875921 -0.853484 11 1 0 1.507986 3.549677 0.376378 12 1 0 4.234865 2.370110 0.575617 13 1 0 2.964597 -1.143444 1.016576 14 1 0 3.999610 -0.104522 -0.042111 15 1 0 2.417305 0.400457 -1.468859 16 1 0 1.119973 -0.554749 -0.646705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 C 2.412587 1.381047 0.000000 4 C 3.224626 2.802988 2.140680 0.000000 5 C 2.802246 2.779235 2.802988 1.381047 0.000000 6 C 2.138401 2.802246 3.224626 2.412587 1.381834 7 H 1.073956 2.128317 3.376406 4.106392 3.409027 8 H 2.107066 1.076408 2.106522 3.338894 3.141852 9 H 3.338168 3.141852 3.338894 2.106522 1.076408 10 H 2.417441 3.254358 3.468387 2.708278 2.120243 11 H 2.570974 3.409027 4.106392 3.376406 2.128317 12 H 1.074283 2.120243 2.708278 3.468387 3.254358 13 H 3.376802 2.128089 1.073914 2.572463 3.409253 14 H 2.707840 2.119864 1.074210 2.416845 3.252570 15 H 3.466211 3.252570 2.416845 1.074210 2.119864 16 H 4.106245 3.409253 2.572463 1.073914 2.128089 6 7 8 9 10 6 C 0.000000 7 H 2.570974 0.000000 8 H 3.338168 2.425915 0.000000 9 H 2.107066 3.726164 3.134883 0.000000 10 H 1.074283 2.977742 4.020704 3.048054 0.000000 11 H 1.073956 2.551684 3.726164 2.425915 1.808479 12 H 2.417441 1.808479 3.048054 4.020704 2.193199 13 H 4.106245 4.247771 2.425998 3.726598 4.444257 14 H 3.466211 3.761562 3.047957 4.019223 3.370896 15 H 2.707840 4.442577 4.019223 3.047957 2.561393 16 H 3.376802 4.955498 3.726598 2.425998 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977742 0.000000 13 H 4.955498 3.762059 0.000000 14 H 4.442577 2.561393 1.808709 0.000000 15 H 3.761562 3.370896 2.976667 2.189590 0.000000 16 H 4.247771 4.444257 2.552588 2.976667 1.808709 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.178374 1.206378 1.069201 2 6 0 -0.414021 -0.000216 1.389618 3 6 0 0.178374 -1.206210 1.070340 4 6 0 0.178374 -1.206210 -1.070340 5 6 0 -0.414021 -0.000216 -1.389618 6 6 0 0.178374 1.206378 -1.069201 7 1 0 -0.340330 2.123780 1.275842 8 1 0 -1.475639 -0.000156 1.567442 9 1 0 -1.475639 -0.000156 -1.567442 10 1 0 1.249710 1.281022 -1.096600 11 1 0 -0.340330 2.123780 -1.275842 12 1 0 1.249710 1.281022 1.096600 13 1 0 -0.339846 -2.123991 1.276294 14 1 0 1.249742 -1.280370 1.094795 15 1 0 1.249742 -1.280370 -1.094795 16 1 0 -0.339846 -2.123991 -1.276294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353651 3.7597053 2.3807570 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8469400412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602803192 A.U. after 9 cycles Convg = 0.8207D-08 -V/T = 2.0017 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 -0.000258636 0.000187506 -0.000213595 2 6 0.000086448 -0.000170656 0.000002537 3 6 0.000244242 -0.000031656 0.000308141 4 6 -0.000311602 0.000145737 -0.000193058 5 6 -0.000063115 -0.000122924 -0.000132322 6 6 0.000275151 0.000017152 0.000267715 7 1 0.000018365 -0.000005236 0.000003511 8 1 -0.000005193 0.000006497 -0.000048244 9 1 0.000047831 -0.000010425 -0.000000433 10 1 -0.000014679 -0.000002876 -0.000002050 11 1 -0.000005868 0.000002498 -0.000018340 12 1 0.000001625 -0.000008079 0.000012651 13 1 -0.000006404 -0.000001418 0.000005914 14 1 0.000026648 -0.000011136 0.000025652 15 1 -0.000029054 0.000006641 -0.000024575 16 1 -0.000005758 -0.000001624 0.000006497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311602 RMS 0.000119801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385428 RMS 0.000057073 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.10452 0.00588 0.00917 0.01407 0.02006 Eigenvalues --- 0.02392 0.03469 0.04090 0.05276 0.05543 Eigenvalues --- 0.06279 0.06435 0.06612 0.06729 0.07337 Eigenvalues --- 0.07856 0.08179 0.08282 0.08285 0.08689 Eigenvalues --- 0.09523 0.09719 0.13416 0.14974 0.14974 Eigenvalues --- 0.15910 0.19255 0.24993 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34443 Eigenvalues --- 0.34468 0.34598 0.35103 0.38722 0.39053 Eigenvalues --- 0.40983 0.449111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R1 R12 A13 1 0.68868 -0.49163 0.14053 0.14053 -0.11889 A7 D23 D10 R9 R4 1 -0.11889 0.11693 -0.11693 -0.10834 -0.10834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03972 0.14053 0.00049 -0.10452 2 R2 0.00165 0.00595 0.00000 0.00588 3 R3 0.00075 -0.00144 -0.00002 0.00917 4 R4 -0.04693 -0.10834 0.00000 0.01407 5 R5 -0.00149 -0.01357 0.00000 0.02006 6 R6 0.63128 0.68868 0.00003 0.02392 7 R7 -0.00538 0.00372 0.00006 0.03469 8 R8 -0.00441 -0.00408 0.00000 0.04090 9 R9 -0.04693 -0.10834 0.00000 0.05276 10 R10 -0.00441 -0.00408 0.00005 0.05543 11 R11 -0.00538 0.00372 0.00000 0.06279 12 R12 0.03972 0.14053 0.00000 0.06435 13 R13 -0.00149 -0.01357 0.00000 0.06612 14 R14 0.00075 -0.00144 -0.00013 0.06729 15 R15 0.00165 0.00595 -0.00001 0.07337 16 R16 -0.53902 -0.49163 0.00000 0.07856 17 A1 -0.04569 -0.05576 -0.00005 0.08179 18 A2 -0.01290 -0.01040 0.00000 0.08282 19 A3 -0.01784 -0.00853 -0.00006 0.08285 20 A4 -0.05087 0.04641 0.00000 0.08689 21 A5 0.02135 -0.03468 0.00004 0.09523 22 A6 0.02264 -0.02251 0.00007 0.09719 23 A7 -0.06863 -0.11889 0.00000 0.13416 24 A8 0.01622 0.02275 -0.00001 0.14974 25 A9 0.03166 0.03698 0.00000 0.14974 26 A10 -0.00638 0.04751 0.00000 0.15910 27 A11 -0.05530 -0.05631 0.00000 0.19255 28 A12 0.01927 0.00662 0.00004 0.24993 29 A13 -0.06863 -0.11889 0.00001 0.34435 30 A14 -0.05530 -0.05631 0.00000 0.34436 31 A15 -0.00638 0.04751 0.00000 0.34436 32 A16 0.03166 0.03698 -0.00001 0.34439 33 A17 0.01622 0.02275 0.00000 0.34441 34 A18 0.01927 0.00662 0.00000 0.34441 35 A19 -0.05087 0.04641 0.00000 0.34443 36 A20 0.02264 -0.02251 0.00001 0.34468 37 A21 0.02135 -0.03468 0.00000 0.34598 38 A22 -0.01290 -0.01040 -0.00005 0.35103 39 A23 -0.04569 -0.05576 0.00000 0.38722 40 A24 -0.01784 -0.00853 0.00008 0.39053 41 A25 0.15386 0.09080 0.00000 0.40983 42 A26 0.02834 -0.02235 -0.00002 0.44911 43 A27 -0.03991 0.08016 0.000001000.00000 44 A28 0.15386 0.09080 0.000001000.00000 45 A29 -0.03991 0.08016 0.000001000.00000 46 A30 0.02834 -0.02235 0.000001000.00000 47 D1 0.11680 0.06600 0.000001000.00000 48 D2 0.13206 0.10401 0.000001000.00000 49 D3 -0.04497 -0.08940 0.000001000.00000 50 D4 -0.02971 -0.05139 0.000001000.00000 51 D5 0.11719 0.04921 0.000001000.00000 52 D6 0.16569 0.06285 0.000001000.00000 53 D7 0.02096 -0.07644 0.000001000.00000 54 D8 0.10166 0.00873 0.000001000.00000 55 D9 0.15016 0.02236 0.000001000.00000 56 D10 0.00544 -0.11693 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00577 0.00275 0.000001000.00000 59 D13 0.01221 0.00237 0.000001000.00000 60 D14 -0.01221 -0.00237 0.000001000.00000 61 D15 -0.00644 0.00038 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00577 -0.00275 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00644 -0.00038 0.000001000.00000 66 D20 -0.11719 -0.04921 0.000001000.00000 67 D21 -0.10166 -0.00873 0.000001000.00000 68 D22 -0.02096 0.07644 0.000001000.00000 69 D23 -0.00544 0.11693 0.000001000.00000 70 D24 -0.16569 -0.06285 0.000001000.00000 71 D25 -0.15016 -0.02236 0.000001000.00000 72 D26 0.04497 0.08940 0.000001000.00000 73 D27 -0.11680 -0.06600 0.000001000.00000 74 D28 0.02971 0.05139 0.000001000.00000 75 D29 -0.13206 -0.10401 0.000001000.00000 76 D30 -0.00486 0.05662 0.000001000.00000 77 D31 0.01040 0.09463 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00080 -0.02769 0.000001000.00000 80 D34 0.02321 -0.03460 0.000001000.00000 81 D35 -0.02321 0.03460 0.000001000.00000 82 D36 -0.02401 0.00691 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00080 0.02769 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02401 -0.00691 0.000001000.00000 87 D41 0.00486 -0.05662 0.000001000.00000 88 D42 -0.01040 -0.09463 0.000001000.00000 RFO step: Lambda0=2.275941071D-06 Lambda=-6.56664035D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054330 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00011 0.00000 -0.00045 -0.00045 2.61084 R2 2.02948 0.00000 0.00000 -0.00003 -0.00003 2.02945 R3 2.03010 -0.00001 0.00000 0.00000 0.00000 2.03010 R4 2.60980 -0.00009 0.00000 0.00038 0.00038 2.61018 R5 2.03412 -0.00004 0.00000 0.00000 0.00000 2.03411 R6 4.04530 0.00039 0.00000 -0.00287 -0.00287 4.04243 R7 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 R8 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 R9 2.60980 -0.00009 0.00000 0.00038 0.00038 2.61018 R10 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 R11 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 R12 2.61129 0.00011 0.00000 -0.00045 -0.00045 2.61084 R13 2.03412 -0.00004 0.00000 0.00000 0.00000 2.03411 R14 2.03010 -0.00001 0.00000 0.00000 0.00000 2.03010 R15 2.02948 0.00000 0.00000 -0.00003 -0.00003 2.02945 R16 4.04099 -0.00024 0.00000 0.00131 0.00131 4.04231 A1 2.08774 -0.00001 0.00000 0.00044 0.00044 2.08818 A2 2.07406 -0.00001 0.00000 -0.00014 -0.00014 2.07391 A3 2.00138 0.00000 0.00000 0.00006 0.00006 2.00144 A4 2.12352 0.00004 0.00000 -0.00019 -0.00019 2.12333 A5 2.05000 -0.00003 0.00000 0.00021 0.00021 2.05020 A6 2.05025 -0.00002 0.00000 0.00009 0.00009 2.05034 A7 1.80409 -0.00006 0.00000 0.00064 0.00064 1.80473 A8 2.08859 0.00001 0.00000 -0.00032 -0.00032 2.08827 A9 2.07469 0.00000 0.00000 -0.00029 -0.00029 2.07440 A10 1.76377 0.00004 0.00000 -0.00007 -0.00007 1.76370 A11 1.59356 0.00003 0.00000 0.00102 0.00102 1.59458 A12 2.00194 0.00000 0.00000 -0.00019 -0.00019 2.00175 A13 1.80409 -0.00006 0.00000 0.00064 0.00064 1.80473 A14 1.59356 0.00003 0.00000 0.00102 0.00102 1.59458 A15 1.76377 0.00004 0.00000 -0.00007 -0.00007 1.76370 A16 2.07469 0.00000 0.00000 -0.00029 -0.00029 2.07440 A17 2.08859 0.00001 0.00000 -0.00032 -0.00032 2.08827 A18 2.00194 0.00000 0.00000 -0.00019 -0.00019 2.00175 A19 2.12352 0.00004 0.00000 -0.00019 -0.00019 2.12333 A20 2.05025 -0.00002 0.00000 0.00009 0.00009 2.05034 A21 2.05000 -0.00003 0.00000 0.00021 0.00021 2.05020 A22 2.07406 -0.00001 0.00000 -0.00014 -0.00014 2.07391 A23 2.08774 -0.00001 0.00000 0.00044 0.00044 2.08818 A24 2.00138 0.00000 0.00000 0.00006 0.00006 2.00144 A25 1.80480 0.00005 0.00000 -0.00011 -0.00011 1.80469 A26 1.76442 -0.00002 0.00000 0.00022 0.00022 1.76464 A27 1.59630 0.00001 0.00000 -0.00087 -0.00087 1.59543 A28 1.80480 0.00005 0.00000 -0.00011 -0.00011 1.80469 A29 1.59630 0.00001 0.00000 -0.00087 -0.00087 1.59543 A30 1.76442 -0.00002 0.00000 0.00022 0.00022 1.76464 D1 3.07275 0.00002 0.00000 -0.00022 -0.00022 3.07253 D2 0.30396 0.00004 0.00000 -0.00056 -0.00056 0.30340 D3 -0.60225 -0.00002 0.00000 0.00052 0.00052 -0.60173 D4 2.91214 0.00000 0.00000 0.00018 0.00018 2.91233 D5 -1.13005 0.00004 0.00000 0.00026 0.00026 -1.12980 D6 -3.07149 0.00003 0.00000 0.00005 0.00005 -3.07144 D7 0.59914 0.00003 0.00000 0.00175 0.00175 0.60089 D8 1.63868 0.00001 0.00000 0.00061 0.00061 1.63930 D9 -0.30275 0.00001 0.00000 0.00041 0.00041 -0.30234 D10 -2.91531 0.00001 0.00000 0.00211 0.00211 -2.91320 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09650 0.00000 0.00000 0.00010 0.00010 2.09659 D13 -2.17099 0.00000 0.00000 0.00013 0.00013 -2.17086 D14 2.17099 0.00000 0.00000 -0.00013 -0.00013 2.17086 D15 -2.01570 -0.00001 0.00000 -0.00003 -0.00003 -2.01573 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09650 0.00000 0.00000 -0.00010 -0.00010 -2.09659 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01570 0.00001 0.00000 0.00003 0.00003 2.01573 D20 1.13005 -0.00004 0.00000 -0.00026 -0.00026 1.12980 D21 -1.63868 -0.00001 0.00000 -0.00061 -0.00061 -1.63930 D22 -0.59914 -0.00003 0.00000 -0.00175 -0.00175 -0.60089 D23 2.91531 -0.00001 0.00000 -0.00211 -0.00211 2.91320 D24 3.07149 -0.00003 0.00000 -0.00005 -0.00005 3.07144 D25 0.30275 -0.00001 0.00000 -0.00041 -0.00041 0.30234 D26 0.60225 0.00002 0.00000 -0.00052 -0.00052 0.60173 D27 -3.07275 -0.00002 0.00000 0.00022 0.00022 -3.07253 D28 -2.91214 0.00000 0.00000 -0.00018 -0.00018 -2.91233 D29 -0.30396 -0.00004 0.00000 0.00056 0.00056 -0.30340 D30 1.13041 0.00001 0.00000 -0.00063 -0.00063 1.12978 D31 -1.63838 0.00004 0.00000 -0.00097 -0.00097 -1.63934 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09675 0.00000 0.00000 0.00042 0.00042 -2.09633 D34 2.17061 0.00000 0.00000 0.00053 0.00053 2.17114 D35 -2.17061 0.00000 0.00000 -0.00053 -0.00053 -2.17114 D36 2.01583 0.00000 0.00000 -0.00011 -0.00011 2.01572 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09675 0.00000 0.00000 -0.00042 -0.00042 2.09633 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01583 0.00000 0.00000 0.00011 0.00011 -2.01572 D41 -1.13041 -0.00001 0.00000 0.00063 0.00063 -1.12978 D42 1.63838 -0.00004 0.00000 0.00097 0.00097 1.63934 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy= 8.097502D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.381 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1407 1.5481 4.0437 -DE/DX = 0.0004 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.381 1.5042 1.3335 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3818 1.3335 1.5042 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1384 3.362 1.5481 -DE/DX = -0.0002 ! ! A1 A(2,1,7) 119.6186 121.8702 109.7814 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8346 121.6515 109.7418 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6704 116.4777 106.6601 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6687 125.2867 100.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4561 118.9816 128.369 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4706 115.7271 131.6234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3669 100.0 59.9391 -DE/DX = -0.0001 ! ! A8 A(2,3,13) 119.6673 112.9111 121.8702 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8707 113.0431 121.6515 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0566 111.4155 121.1061 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3045 112.9151 90.7725 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7027 106.6601 116.4777 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3669 100.0 59.9391 -DE/DX = -0.0001 ! ! A14 A(3,4,15) 91.3045 112.9151 90.7725 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0566 111.4155 121.1061 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8707 113.0431 121.6515 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6673 112.9111 121.8702 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7027 106.6601 116.4777 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6687 125.2867 100.0 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4706 115.7271 131.6234 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4561 118.9816 128.369 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8346 121.6515 109.7418 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6186 121.8702 109.7814 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6704 116.4777 106.6601 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.4077 61.038 112.6721 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0935 98.0318 108.1899 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4615 111.9558 109.6058 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4077 61.038 112.6721 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4615 111.9558 109.6058 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0935 98.0318 108.1899 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0556 179.564 -120.8238 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4157 0.3842 60.0914 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.5066 -0.714 -3.9023 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.8534 -179.8938 177.0128 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7473 -118.5279 -69.5018 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9836 122.9798 -179.564 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.3282 1.7808 0.714 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8897 60.6756 109.5384 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3465 -57.8166 -0.5239 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -167.0347 -179.0157 179.7541 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1204 120.4014 126.7665 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3883 -119.5895 -111.3019 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3883 119.5895 111.3019 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4913 -120.0091 -121.9316 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1204 -120.4014 -126.7665 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4913 120.0091 121.9316 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7473 118.5279 69.5018 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8897 -60.6756 -109.5384 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3282 -1.7808 -0.714 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.0347 179.0157 -179.7541 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9836 -122.9798 179.564 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3465 57.8166 0.5239 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.5066 0.714 3.9023 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0556 -179.564 120.8238 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.8534 179.8938 -177.0128 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4157 -0.3842 -60.0914 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7679 98.5415 118.5279 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.872 -80.6383 -60.5569 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.135 -115.0588 -122.5067 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3666 122.0966 121.5559 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3666 -122.0966 -121.5559 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4984 122.8445 115.9374 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.135 115.0588 122.5067 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4984 -122.8445 -115.9374 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7679 -98.5415 -118.5279 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.872 80.6383 60.5569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.474218 2.181718 1.310469 2 6 0 3.189668 0.874119 1.654970 3 6 0 3.254661 -0.149807 0.730500 4 6 0 1.707701 0.343892 -0.664379 5 6 0 1.181257 1.515086 -0.155996 6 6 0 1.928905 2.674891 -0.082925 7 1 0 3.351957 2.961189 2.039069 8 1 0 2.590807 0.711695 2.534537 9 1 0 0.325388 1.434684 0.491830 10 1 0 2.649952 2.875921 -0.853484 11 1 0 1.507986 3.549677 0.376378 12 1 0 4.234865 2.370110 0.575617 13 1 0 2.964597 -1.143444 1.016576 14 1 0 3.999610 -0.104522 -0.042111 15 1 0 2.417305 0.400457 -1.468859 16 1 0 1.119973 -0.554749 -0.646705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 C 2.412587 1.381047 0.000000 4 C 3.224626 2.802988 2.140680 0.000000 5 C 2.802246 2.779235 2.802988 1.381047 0.000000 6 C 2.138401 2.802246 3.224626 2.412587 1.381834 7 H 1.073956 2.128317 3.376406 4.106392 3.409027 8 H 2.107066 1.076408 2.106522 3.338894 3.141852 9 H 3.338168 3.141852 3.338894 2.106522 1.076408 10 H 2.417441 3.254358 3.468387 2.708278 2.120243 11 H 2.570974 3.409027 4.106392 3.376406 2.128317 12 H 1.074283 2.120243 2.708278 3.468387 3.254358 13 H 3.376802 2.128089 1.073914 2.572463 3.409253 14 H 2.707840 2.119864 1.074210 2.416845 3.252570 15 H 3.466211 3.252570 2.416845 1.074210 2.119864 16 H 4.106245 3.409253 2.572463 1.073914 2.128089 6 7 8 9 10 6 C 0.000000 7 H 2.570974 0.000000 8 H 3.338168 2.425915 0.000000 9 H 2.107066 3.726164 3.134883 0.000000 10 H 1.074283 2.977742 4.020704 3.048054 0.000000 11 H 1.073956 2.551684 3.726164 2.425915 1.808479 12 H 2.417441 1.808479 3.048054 4.020704 2.193199 13 H 4.106245 4.247771 2.425998 3.726598 4.444257 14 H 3.466211 3.761562 3.047957 4.019223 3.370896 15 H 2.707840 4.442577 4.019223 3.047957 2.561393 16 H 3.376802 4.955498 3.726598 2.425998 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977742 0.000000 13 H 4.955498 3.762059 0.000000 14 H 4.442577 2.561393 1.808709 0.000000 15 H 3.761562 3.370896 2.976667 2.189590 0.000000 16 H 4.247771 4.444257 2.552588 2.976667 1.808709 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.178374 1.206378 1.069201 2 6 0 -0.414021 -0.000216 1.389618 3 6 0 0.178374 -1.206210 1.070340 4 6 0 0.178374 -1.206210 -1.070340 5 6 0 -0.414021 -0.000216 -1.389618 6 6 0 0.178374 1.206378 -1.069201 7 1 0 -0.340330 2.123780 1.275842 8 1 0 -1.475639 -0.000156 1.567442 9 1 0 -1.475639 -0.000156 -1.567442 10 1 0 1.249710 1.281022 -1.096600 11 1 0 -0.340330 2.123780 -1.275842 12 1 0 1.249710 1.281022 1.096600 13 1 0 -0.339846 -2.123991 1.276294 14 1 0 1.249742 -1.280370 1.094795 15 1 0 1.249742 -1.280370 -1.094795 16 1 0 -0.339846 -2.123991 -1.276294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353651 3.7597053 2.3807570 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16864 -11.16832 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03908 -0.94470 -0.87849 Alpha occ. eigenvalues -- -0.77587 -0.72504 -0.66475 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56344 -0.54064 -0.52295 -0.50440 -0.48522 Alpha occ. eigenvalues -- -0.47663 -0.31353 -0.29208 Alpha virt. eigenvalues -- 0.14560 0.17079 0.26438 0.28737 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34074 0.35699 0.37639 0.38693 Alpha virt. eigenvalues -- 0.38927 0.42541 0.43028 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59320 0.63305 0.84111 0.87177 0.96821 Alpha virt. eigenvalues -- 0.96900 0.98627 1.00495 1.01012 1.07036 Alpha virt. eigenvalues -- 1.08311 1.09473 1.12982 1.16182 1.18660 Alpha virt. eigenvalues -- 1.25687 1.25790 1.31746 1.32590 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37296 1.37370 1.40836 1.41345 Alpha virt. eigenvalues -- 1.43862 1.46688 1.47398 1.61234 1.78603 Alpha virt. eigenvalues -- 1.84865 1.86682 1.97397 2.11094 2.63471 Alpha virt. eigenvalues -- 2.69622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342301 0.438436 -0.105873 -0.020020 -0.033120 0.082247 2 C 0.438436 5.282103 0.440017 -0.032946 -0.086115 -0.033120 3 C -0.105873 0.440017 5.342433 0.079935 -0.032946 -0.020020 4 C -0.020020 -0.032946 0.079935 5.342433 0.440017 -0.105873 5 C -0.033120 -0.086115 -0.032946 0.440017 5.282103 0.438436 6 C 0.082247 -0.033120 -0.020020 -0.105873 0.438436 5.342301 7 H 0.392428 -0.044218 0.003252 0.000121 0.000420 -0.009564 8 H -0.043424 0.407757 -0.043450 0.000468 -0.000295 0.000480 9 H 0.000480 -0.000295 0.000468 -0.043450 0.407757 -0.043424 10 H -0.016336 -0.000071 0.000332 0.000912 -0.054283 0.395151 11 H -0.009564 0.000420 0.000121 0.003252 -0.044218 0.392428 12 H 0.395151 -0.054283 0.000912 0.000332 -0.000071 -0.016336 13 H 0.003244 -0.044215 0.392491 -0.009437 0.000415 0.000120 14 H 0.000913 -0.054336 0.395278 -0.016305 -0.000080 0.000334 15 H 0.000334 -0.000080 -0.016305 0.395278 -0.054336 0.000913 16 H 0.000120 0.000415 -0.009437 0.392491 -0.044215 0.003244 7 8 9 10 11 12 1 C 0.392428 -0.043424 0.000480 -0.016336 -0.009564 0.395151 2 C -0.044218 0.407757 -0.000295 -0.000071 0.000420 -0.054283 3 C 0.003252 -0.043450 0.000468 0.000332 0.000121 0.000912 4 C 0.000121 0.000468 -0.043450 0.000912 0.003252 0.000332 5 C 0.000420 -0.000295 0.407757 -0.054283 -0.044218 -0.000071 6 C -0.009564 0.000480 -0.043424 0.395151 0.392428 -0.016336 7 H 0.468429 -0.002369 -0.000007 0.000229 -0.000082 -0.023485 8 H -0.002369 0.469667 0.000041 -0.000006 -0.000007 0.002371 9 H -0.000007 0.000041 0.469667 0.002371 -0.002369 -0.000006 10 H 0.000229 -0.000006 0.002371 0.477467 -0.023485 -0.001577 11 H -0.000082 -0.000007 -0.002369 -0.023485 0.468429 0.000229 12 H -0.023485 0.002371 -0.000006 -0.001577 0.000229 0.477467 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000070 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000334 0.000120 2 C -0.044215 -0.054336 -0.000080 0.000415 3 C 0.392491 0.395278 -0.016305 -0.009437 4 C -0.009437 -0.016305 0.395278 0.392491 5 C 0.000415 -0.000080 -0.054336 -0.044215 6 C 0.000120 0.000334 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000070 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000070 -0.000004 13 H 0.468200 -0.023472 0.000226 -0.000083 14 H -0.023472 0.477367 -0.001588 0.000226 15 H 0.000226 -0.001588 0.477367 -0.023472 16 H -0.000083 0.000226 -0.023472 0.468200 Mulliken atomic charges: 1 1 C -0.427317 2 C -0.219472 3 C -0.427208 4 C -0.427208 5 C -0.219472 6 C -0.427317 7 H 0.214940 8 H 0.208772 9 H 0.208772 10 H 0.217656 11 H 0.214940 12 H 0.217656 13 H 0.214974 14 H 0.217655 15 H 0.217655 16 H 0.214974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005279 2 C -0.010700 3 C 0.005421 4 C 0.005421 5 C -0.010700 6 C 0.005279 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= -0.0009 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1426 YY= -35.7157 ZZ= -44.8241 XY= -0.0023 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7515 YY= 3.1784 ZZ= -5.9300 XY= -0.0023 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4131 YYY= -0.0272 ZZZ= 0.0000 XYY= -1.4201 XXY= -0.0008 XXZ= 0.0000 XZZ= -2.2556 YZZ= 0.0185 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1440 YYYY= -307.7303 ZZZZ= -435.0576 XXXY= -0.0072 XXXZ= 0.0000 YYYX= -0.0057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2301 XXZZ= -75.9786 YYZZ= -116.4553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0100 N-N= 2.288469400412D+02 E-N=-9.960400021245D+02 KE= 2.312140921862D+02 Symmetry A' KE= 1.154364372713D+02 Symmetry A" KE= 1.157776549149D+02 1|1|UNPC-CH-LAPTOP-20|FTS|RHF|3-21G|C6H10|EM207|12-Dec-2009|0||# opt=q st2 freq hf/3-21g geom=connectivity||chair_opt_QST2||0,1|C,3.474217992 3,2.1817179953,1.3104685978|C,3.1896683288,0.8741186784,1.6549695855|C ,3.254660586,-0.1498070656,0.7305002961|C,1.7077007859,0.3438916281,-0 .6643785201|C,1.1812571317,1.5150855507,-0.1559955302|C,1.9289048341,2 .6748911777,-0.0829254573|H,3.3519572232,2.9611893715,2.0390693957|H,2 .5908072431,0.7116947137,2.534536659|H,0.3253876206,1.4346835776,0.491 8295109|H,2.6499523144,2.8759208417,-0.8534841036|H,1.507985549,3.5496 768079,0.3763778208|H,4.2348652277,2.3701097437,0.5756166709|H,2.96459 74844,-1.143444462,1.0165756533|H,3.9996096196,-0.1045217823,-0.042110 6323|H,2.4173050764,0.4004568772,-1.4688594645|H,1.1199725562,-0.55474 85453,-0.6467049544||Version=IA32W-G09RevA.02|State=1-A'|HF=-231.60280 32|RMSD=8.207e-009|RMSF=1.198e-004|Dipole=0.0426628,0.0067702,-0.04491 8|Quadrupole=-1.3225339,1.9983471,-0.6758132,1.1025651,-3.032499,1.044 9424|PG=CS [X(C6H10)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 18:46:40 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; -------------- chair_opt_QST2 -------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope Rearangement\Input\Transition state\Boat\chair_opt_QST2.chk Charge = 0 Multiplicity = 1 C,0,3.4742179923,2.1817179953,1.3104685978 C,0,3.1896683288,0.8741186784,1.6549695855 C,0,3.254660586,-0.1498070656,0.7305002961 C,0,1.7077007859,0.3438916281,-0.6643785201 C,0,1.1812571317,1.5150855507,-0.1559955302 C,0,1.9289048341,2.6748911777,-0.0829254573 H,0,3.3519572232,2.9611893715,2.0390693957 H,0,2.5908072431,0.7116947137,2.534536659 H,0,0.3253876206,1.4346835776,0.4918295109 H,0,2.6499523144,2.8759208417,-0.8534841036 H,0,1.507985549,3.5496768079,0.3763778208 H,0,4.2348652277,2.3701097437,0.5756166709 H,0,2.9645974844,-1.143444462,1.0165756533 H,0,3.9996096196,-0.1045217823,-0.0421106323 H,0,2.4173050764,0.4004568772,-1.4688594645 H,0,1.1199725562,-0.5547485453,-0.6467049544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.381 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1407 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.381 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3818 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1384 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6186 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8346 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6704 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4561 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4706 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3669 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6673 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8707 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0566 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3045 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7027 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3669 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3045 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0566 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8707 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6673 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7027 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4706 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4561 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8346 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6186 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6704 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.4077 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0935 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4615 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4077 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4615 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0935 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0556 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4157 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.5066 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.8534 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7473 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9836 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.3282 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8897 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3465 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -167.0347 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1204 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3883 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3883 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4913 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1204 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4913 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7473 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8897 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3282 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.0347 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9836 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3465 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.5066 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0556 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.8534 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4157 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7679 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.872 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.135 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3666 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3666 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4984 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.135 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4984 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7679 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.872 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.474218 2.181718 1.310469 2 6 0 3.189668 0.874119 1.654970 3 6 0 3.254661 -0.149807 0.730500 4 6 0 1.707701 0.343892 -0.664379 5 6 0 1.181257 1.515086 -0.155996 6 6 0 1.928905 2.674891 -0.082925 7 1 0 3.351957 2.961189 2.039069 8 1 0 2.590807 0.711695 2.534537 9 1 0 0.325388 1.434684 0.491830 10 1 0 2.649952 2.875921 -0.853484 11 1 0 1.507986 3.549677 0.376378 12 1 0 4.234865 2.370110 0.575617 13 1 0 2.964597 -1.143444 1.016576 14 1 0 3.999610 -0.104522 -0.042111 15 1 0 2.417305 0.400457 -1.468859 16 1 0 1.119973 -0.554749 -0.646705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 C 2.412587 1.381047 0.000000 4 C 3.224626 2.802988 2.140680 0.000000 5 C 2.802246 2.779235 2.802988 1.381047 0.000000 6 C 2.138401 2.802246 3.224626 2.412587 1.381834 7 H 1.073956 2.128317 3.376406 4.106392 3.409027 8 H 2.107066 1.076408 2.106522 3.338894 3.141852 9 H 3.338168 3.141852 3.338894 2.106522 1.076408 10 H 2.417441 3.254358 3.468387 2.708278 2.120243 11 H 2.570974 3.409027 4.106392 3.376406 2.128317 12 H 1.074283 2.120243 2.708278 3.468387 3.254358 13 H 3.376802 2.128089 1.073914 2.572463 3.409253 14 H 2.707840 2.119864 1.074210 2.416845 3.252570 15 H 3.466211 3.252570 2.416845 1.074210 2.119864 16 H 4.106245 3.409253 2.572463 1.073914 2.128089 6 7 8 9 10 6 C 0.000000 7 H 2.570974 0.000000 8 H 3.338168 2.425915 0.000000 9 H 2.107066 3.726164 3.134883 0.000000 10 H 1.074283 2.977742 4.020704 3.048054 0.000000 11 H 1.073956 2.551684 3.726164 2.425915 1.808479 12 H 2.417441 1.808479 3.048054 4.020704 2.193199 13 H 4.106245 4.247771 2.425998 3.726598 4.444257 14 H 3.466211 3.761562 3.047957 4.019223 3.370896 15 H 2.707840 4.442577 4.019223 3.047957 2.561393 16 H 3.376802 4.955498 3.726598 2.425998 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977742 0.000000 13 H 4.955498 3.762059 0.000000 14 H 4.442577 2.561393 1.808709 0.000000 15 H 3.761562 3.370896 2.976667 2.189590 0.000000 16 H 4.247771 4.444257 2.552588 2.976667 1.808709 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 0.178374 1.206378 1.069201 2 6 0 -0.414021 -0.000216 1.389618 3 6 0 0.178374 -1.206210 1.070340 4 6 0 0.178374 -1.206210 -1.070340 5 6 0 -0.414021 -0.000216 -1.389618 6 6 0 0.178374 1.206378 -1.069201 7 1 0 -0.340330 2.123780 1.275842 8 1 0 -1.475639 -0.000156 1.567442 9 1 0 -1.475639 -0.000156 -1.567442 10 1 0 1.249710 1.281022 -1.096600 11 1 0 -0.340330 2.123780 -1.275842 12 1 0 1.249710 1.281022 1.096600 13 1 0 -0.339846 -2.123991 1.276294 14 1 0 1.249742 -1.280370 1.094795 15 1 0 1.249742 -1.280370 -1.094795 16 1 0 -0.339846 -2.123991 -1.276294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353651 3.7597053 2.3807570 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8469400412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope Rearangement\Input\Transition state\Boat \chair_opt_QST2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602803192 A.U. after 1 cycles Convg = 0.1485D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652268. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.73D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.35D-10 3.07D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-11 1.25D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-13 2.21D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652460. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.60D-02 1.40D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.99D-03 2.78D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.41D-05 2.16D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.37D-07 1.08D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.68D-09 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.03D-11 1.20D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.29D-13 8.19D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-15 5.97D-09. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16864 -11.16832 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03908 -0.94470 -0.87849 Alpha occ. eigenvalues -- -0.77587 -0.72504 -0.66475 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56344 -0.54064 -0.52295 -0.50440 -0.48522 Alpha occ. eigenvalues -- -0.47663 -0.31353 -0.29208 Alpha virt. eigenvalues -- 0.14560 0.17079 0.26438 0.28737 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34074 0.35699 0.37639 0.38693 Alpha virt. eigenvalues -- 0.38927 0.42541 0.43028 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59320 0.63305 0.84111 0.87177 0.96821 Alpha virt. eigenvalues -- 0.96900 0.98627 1.00495 1.01012 1.07036 Alpha virt. eigenvalues -- 1.08311 1.09473 1.12982 1.16182 1.18660 Alpha virt. eigenvalues -- 1.25687 1.25790 1.31746 1.32590 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37296 1.37370 1.40836 1.41345 Alpha virt. eigenvalues -- 1.43862 1.46688 1.47398 1.61234 1.78603 Alpha virt. eigenvalues -- 1.84865 1.86682 1.97397 2.11094 2.63471 Alpha virt. eigenvalues -- 2.69622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342301 0.438436 -0.105873 -0.020020 -0.033120 0.082247 2 C 0.438436 5.282103 0.440017 -0.032946 -0.086115 -0.033120 3 C -0.105873 0.440017 5.342433 0.079935 -0.032946 -0.020020 4 C -0.020020 -0.032946 0.079935 5.342433 0.440017 -0.105873 5 C -0.033120 -0.086115 -0.032946 0.440017 5.282103 0.438436 6 C 0.082247 -0.033120 -0.020020 -0.105873 0.438436 5.342301 7 H 0.392428 -0.044218 0.003252 0.000121 0.000420 -0.009564 8 H -0.043424 0.407757 -0.043450 0.000468 -0.000295 0.000480 9 H 0.000480 -0.000295 0.000468 -0.043450 0.407757 -0.043424 10 H -0.016336 -0.000071 0.000332 0.000912 -0.054283 0.395151 11 H -0.009564 0.000420 0.000121 0.003252 -0.044218 0.392428 12 H 0.395151 -0.054283 0.000912 0.000332 -0.000071 -0.016336 13 H 0.003244 -0.044215 0.392491 -0.009437 0.000415 0.000120 14 H 0.000913 -0.054336 0.395278 -0.016305 -0.000080 0.000334 15 H 0.000334 -0.000080 -0.016305 0.395278 -0.054336 0.000913 16 H 0.000120 0.000415 -0.009437 0.392491 -0.044215 0.003244 7 8 9 10 11 12 1 C 0.392428 -0.043424 0.000480 -0.016336 -0.009564 0.395151 2 C -0.044218 0.407757 -0.000295 -0.000071 0.000420 -0.054283 3 C 0.003252 -0.043450 0.000468 0.000332 0.000121 0.000912 4 C 0.000121 0.000468 -0.043450 0.000912 0.003252 0.000332 5 C 0.000420 -0.000295 0.407757 -0.054283 -0.044218 -0.000071 6 C -0.009564 0.000480 -0.043424 0.395151 0.392428 -0.016336 7 H 0.468429 -0.002369 -0.000007 0.000229 -0.000082 -0.023485 8 H -0.002369 0.469667 0.000041 -0.000006 -0.000007 0.002371 9 H -0.000007 0.000041 0.469667 0.002371 -0.002369 -0.000006 10 H 0.000229 -0.000006 0.002371 0.477467 -0.023485 -0.001577 11 H -0.000082 -0.000007 -0.002369 -0.023485 0.468429 0.000229 12 H -0.023485 0.002371 -0.000006 -0.001577 0.000229 0.477467 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000070 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000334 0.000120 2 C -0.044215 -0.054336 -0.000080 0.000415 3 C 0.392491 0.395278 -0.016305 -0.009437 4 C -0.009437 -0.016305 0.395278 0.392491 5 C 0.000415 -0.000080 -0.054336 -0.044215 6 C 0.000120 0.000334 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000070 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000070 -0.000004 13 H 0.468200 -0.023472 0.000226 -0.000083 14 H -0.023472 0.477367 -0.001588 0.000226 15 H 0.000226 -0.001588 0.477367 -0.023472 16 H -0.000083 0.000226 -0.023472 0.468200 Mulliken atomic charges: 1 1 C -0.427317 2 C -0.219472 3 C -0.427208 4 C -0.427208 5 C -0.219472 6 C -0.427317 7 H 0.214940 8 H 0.208772 9 H 0.208772 10 H 0.217656 11 H 0.214940 12 H 0.217656 13 H 0.214974 14 H 0.217655 15 H 0.217655 16 H 0.214974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005279 2 C -0.010700 3 C 0.005421 4 C 0.005421 5 C -0.010700 6 C 0.005279 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064800 2 C -0.168898 3 C 0.063812 4 C 0.063812 5 C -0.168898 6 C 0.064800 7 H 0.004662 8 H 0.022929 9 H 0.022929 10 H 0.003494 11 H 0.004662 12 H 0.003494 13 H 0.005264 14 H 0.003937 15 H 0.003937 16 H 0.005264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072955 2 C -0.145969 3 C 0.073013 4 C 0.073013 5 C -0.145969 6 C 0.072955 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= -0.0009 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1426 YY= -35.7157 ZZ= -44.8241 XY= -0.0023 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7515 YY= 3.1784 ZZ= -5.9300 XY= -0.0023 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4131 YYY= -0.0272 ZZZ= 0.0000 XYY= -1.4201 XXY= -0.0008 XXZ= 0.0000 XZZ= -2.2556 YZZ= 0.0185 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1440 YYYY= -307.7303 ZZZZ= -435.0576 XXXY= -0.0072 XXXZ= 0.0000 YYYX= -0.0057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2301 XXZZ= -75.9786 YYZZ= -116.4553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0100 N-N= 2.288469400412D+02 E-N=-9.960400027065D+02 KE= 2.312140923538D+02 Symmetry A' KE= 1.154364373483D+02 Symmetry A" KE= 1.157776550055D+02 Exact polarizability: 50.331 -0.035 74.227 0.000 0.000 63.728 Approx polarizability: 47.594 -0.054 74.145 0.000 0.000 59.543 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2089 -6.4424 -2.8725 -0.0009 0.0004 0.0018 Low frequencies --- 3.3736 155.1892 382.3341 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3270029 1.1560584 6.2503773 Diagonal vibrational hyperpolarizability: -0.5293358 0.3834407 0.0000000 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 -- -840.2089 155.1842 382.3341 Red. masses -- 8.4501 2.2247 5.3876 Frc consts -- 3.5147 0.0316 0.4640 IR Inten -- 1.6190 0.0000 0.0607 Raman Activ -- 27.0454 0.1939 41.9796 Depolar (P) -- 0.7494 0.7500 0.1868 Depolar (U) -- 0.8567 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.28 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.28 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.3034 442.0816 459.5204 Red. masses -- 4.5459 2.1416 2.1550 Frc consts -- 0.4185 0.2466 0.2681 IR Inten -- 0.0021 12.2794 0.0034 Raman Activ -- 21.0715 18.1304 1.7705 Depolar (P) -- 0.7500 0.7500 0.1189 Depolar (U) -- 0.8571 0.8571 0.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.20 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 -0.01 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.01 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.20 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 -0.01 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.01 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.01 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.16 0.21 0.09 -0.06 -0.24 -0.06 0.21 0.18 11 1 -0.04 -0.16 0.23 0.09 0.01 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.16 0.21 -0.09 0.06 -0.24 -0.06 0.21 -0.18 13 1 -0.03 0.16 -0.23 -0.09 0.00 -0.03 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.21 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.21 0.18 16 1 0.03 -0.16 -0.23 0.09 0.00 -0.03 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8378 494.4208 858.6713 Red. masses -- 1.7179 1.8153 1.4361 Frc consts -- 0.2140 0.2614 0.6239 IR Inten -- 2.7169 0.0415 0.1564 Raman Activ -- 0.6731 8.2266 5.1341 Depolar (P) -- 0.7500 0.1990 0.7299 Depolar (U) -- 0.8571 0.3319 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.02 0.08 0.05 0.02 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.08 0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 -0.02 -0.08 -0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.02 -0.02 0.08 -0.05 0.02 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.37 8 1 0.10 0.00 -0.13 0.04 0.00 -0.32 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.32 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.01 0.08 -0.23 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.37 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.01 0.08 0.23 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.12 0.03 -0.39 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.07 0.19 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.07 -0.19 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.12 0.03 0.39 10 11 12 A' A" A' Frequencies -- 865.7546 872.2314 886.2273 Red. masses -- 1.2607 1.4577 1.0884 Frc consts -- 0.5567 0.6534 0.5036 IR Inten -- 15.9274 71.9361 7.3288 Raman Activ -- 1.1478 6.2378 0.6187 Depolar (P) -- 0.7479 0.7500 0.7499 Depolar (U) -- 0.8558 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.01 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 -0.01 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.31 -0.04 0.01 -0.38 -0.20 -0.07 -0.36 8 1 0.00 0.06 -0.01 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.01 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.36 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.31 0.04 -0.01 -0.38 -0.20 -0.07 0.36 12 1 -0.03 -0.12 -0.36 0.02 0.02 0.12 0.01 0.18 0.18 13 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.38 0.02 -0.02 0.13 -0.02 0.18 -0.19 15 1 0.03 -0.12 -0.38 -0.02 0.02 0.13 -0.02 0.18 0.19 16 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.3969 1085.3125 1105.8962 Red. masses -- 1.2298 1.0422 1.8276 Frc consts -- 0.6979 0.7233 1.3170 IR Inten -- 0.0006 0.0006 2.6433 Raman Activ -- 0.7786 3.8364 7.1543 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.06 0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.06 -0.09 13 1 -0.19 0.11 -0.27 0.15 -0.16 -0.25 -0.23 0.21 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.10 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.10 16 1 0.19 -0.11 -0.27 -0.15 0.16 -0.25 -0.23 0.21 0.18 16 17 18 A' A" A' Frequencies -- 1119.4595 1131.1957 1160.8208 Red. masses -- 1.0767 1.9136 1.2603 Frc consts -- 0.7950 1.4427 1.0006 IR Inten -- 0.2050 26.4079 0.1552 Raman Activ -- 0.0010 0.1133 19.3144 Depolar (P) -- 0.2371 0.7500 0.3204 Depolar (U) -- 0.3833 0.8571 0.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.02 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.02 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.16 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.16 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.16 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.16 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6305 1188.4025 1198.3266 Red. masses -- 1.2211 1.2181 1.2363 Frc consts -- 0.9725 1.0136 1.0460 IR Inten -- 31.4983 0.0001 0.0269 Raman Activ -- 2.9760 5.3867 6.9198 Depolar (P) -- 0.7500 0.1482 0.7500 Depolar (U) -- 0.8571 0.2582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.05 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 -0.01 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 -0.01 10 1 -0.03 -0.02 0.09 0.02 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.05 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.02 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.05 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.37 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.37 16 1 0.02 0.07 -0.35 0.02 -0.05 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.7008 1396.5133 1403.1377 Red. masses -- 1.2703 1.4484 2.0924 Frc consts -- 1.1116 1.6643 2.4272 IR Inten -- 20.4433 3.5210 2.0991 Raman Activ -- 3.2503 7.0464 2.6214 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.03 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.03 -0.03 7 1 -0.10 -0.05 -0.14 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 -0.01 0.04 9 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.01 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.42 -0.06 11 1 0.10 0.05 -0.14 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.42 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.09 -0.12 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.44 0.05 -0.19 -0.22 0.06 -0.41 -0.06 15 1 0.01 0.06 -0.44 0.05 -0.19 0.22 -0.06 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.09 0.12 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.7595 1423.5022 1583.0087 Red. masses -- 1.8748 1.3469 1.3353 Frc consts -- 2.2203 1.6081 1.9714 IR Inten -- 0.1070 0.0007 10.4090 Raman Activ -- 9.9438 8.8206 0.0187 Depolar (P) -- 0.0502 0.7500 0.7050 Depolar (U) -- 0.0956 0.8571 0.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.05 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.09 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.09 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.05 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.11 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.01 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.01 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.38 0.19 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.11 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.38 -0.19 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.02 0.24 -0.19 -0.08 14 1 0.06 -0.40 -0.21 0.05 -0.20 -0.03 -0.03 -0.15 0.01 15 1 0.06 -0.40 0.21 -0.05 0.20 -0.03 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.02 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7399 1671.4460 1686.8975 Red. masses -- 1.1983 1.2692 1.3785 Frc consts -- 1.8068 2.0891 2.3111 IR Inten -- 0.0002 0.5780 3.6363 Raman Activ -- 9.3159 3.5436 18.0321 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 -0.04 -0.09 -0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.02 0.07 -0.01 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.01 -0.01 0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.01 -0.01 -0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.02 0.07 0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 -0.04 -0.09 0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 0.42 0.16 0.04 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.02 -0.18 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.02 -0.18 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 -0.08 0.47 -0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 0.42 0.16 -0.04 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 -0.08 0.47 0.11 13 1 0.31 -0.19 -0.03 -0.33 0.16 0.03 0.03 -0.05 -0.05 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 0.00 0.03 -0.02 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 0.00 0.03 0.02 16 1 -0.31 0.19 -0.03 0.33 -0.16 0.03 0.03 -0.05 0.05 31 32 33 A' A" A" Frequencies -- 1687.4043 1747.5941 3301.7735 Red. masses -- 1.3432 2.8549 1.0712 Frc consts -- 2.2533 5.1371 6.8805 IR Inten -- 4.9055 0.0000 0.4912 Raman Activ -- 15.9261 22.1702 21.0518 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 -0.02 0.06 0.01 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 0.04 -0.09 0.01 -0.04 0.12 0.02 0.00 -0.02 0.00 4 6 0.04 -0.09 -0.01 0.04 -0.12 0.02 0.00 0.02 0.00 5 6 -0.02 0.06 -0.01 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 0.01 0.00 0.01 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 -0.09 -0.08 0.05 -0.20 0.00 -0.01 0.15 -0.25 -0.05 8 1 -0.03 -0.15 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 -0.03 -0.15 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 0.02 -0.04 -0.01 -0.07 0.30 -0.01 0.23 0.01 0.00 11 1 -0.09 -0.08 -0.05 0.20 0.00 -0.01 -0.15 0.25 -0.05 12 1 0.02 -0.04 0.01 0.07 -0.30 -0.01 -0.23 -0.01 0.00 13 1 -0.43 0.17 -0.03 0.20 0.00 0.01 0.10 0.18 -0.04 14 1 0.08 0.46 -0.11 -0.08 -0.30 0.02 -0.13 0.01 0.00 15 1 0.08 0.46 0.11 0.08 0.30 0.02 0.13 -0.01 0.00 16 1 -0.43 0.17 0.03 -0.20 0.00 0.01 -0.10 -0.18 -0.04 34 35 36 A" A' A" Frequencies -- 3302.8301 3307.0079 3308.8338 Red. masses -- 1.0594 1.0817 1.0747 Frc consts -- 6.8087 6.9701 6.9326 IR Inten -- 0.1096 27.4061 30.8654 Raman Activ -- 26.8436 78.1081 1.9607 Depolar (P) -- 0.7500 0.6959 0.7500 Depolar (U) -- 0.8571 0.8207 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.01 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.14 -0.24 -0.05 -0.09 0.15 0.03 0.10 -0.16 -0.03 8 1 0.09 0.00 -0.02 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 -0.09 0.00 -0.02 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.38 0.02 0.00 0.06 0.00 0.00 0.34 0.02 0.00 11 1 -0.14 0.24 -0.05 -0.09 0.15 -0.03 -0.10 0.16 -0.03 12 1 -0.38 -0.02 0.00 0.06 0.00 0.00 -0.34 -0.02 0.00 13 1 -0.17 -0.28 0.06 -0.09 -0.15 0.03 0.11 0.18 -0.04 14 1 0.40 -0.02 0.00 0.06 0.00 0.00 -0.37 0.02 0.00 15 1 -0.40 0.02 0.00 0.06 0.00 0.00 0.37 -0.02 0.00 16 1 0.17 0.28 0.06 -0.09 -0.15 -0.03 -0.11 -0.18 -0.04 37 38 39 A' A' A" Frequencies -- 3317.4732 3324.5990 3379.7347 Red. masses -- 1.0557 1.0642 1.1150 Frc consts -- 6.8456 6.9305 7.5042 IR Inten -- 30.8832 1.2185 0.0082 Raman Activ -- 0.9534 360.6025 23.5984 Depolar (P) -- 0.2120 0.0783 0.7500 Depolar (U) -- 0.3498 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.02 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.18 -0.30 -0.06 -0.15 0.25 0.05 -0.20 0.36 0.08 8 1 0.01 0.00 0.00 -0.22 0.00 0.04 -0.01 0.00 0.00 9 1 0.01 0.00 0.00 -0.22 0.00 -0.04 0.01 0.00 0.00 10 1 -0.38 -0.02 0.00 0.34 0.02 0.00 0.32 0.03 0.00 11 1 0.18 -0.30 0.06 -0.15 0.25 -0.05 0.20 -0.36 0.08 12 1 -0.38 -0.02 0.00 0.34 0.02 0.00 -0.32 -0.03 0.00 13 1 -0.17 -0.28 0.06 -0.16 -0.27 0.06 0.17 0.31 -0.07 14 1 0.35 -0.02 0.00 0.37 -0.02 0.00 0.28 -0.02 0.00 15 1 0.35 -0.02 0.00 0.37 -0.02 0.00 -0.28 0.02 0.00 16 1 -0.17 -0.28 -0.06 -0.16 -0.27 -0.06 -0.17 -0.31 -0.07 40 41 42 A" A' A' Frequencies -- 3383.8592 3396.8028 3403.6520 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6030 IR Inten -- 1.5647 12.6398 39.9692 Raman Activ -- 35.8965 91.9987 97.8485 Depolar (P) -- 0.7500 0.7495 0.6044 Depolar (U) -- 0.8571 0.8568 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.04 0.03 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 0.00 0.04 0.02 -0.01 4 6 0.04 0.03 0.01 0.04 0.02 0.00 0.04 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.02 0.00 -0.04 0.03 -0.01 0.04 -0.02 0.00 7 1 0.17 -0.30 -0.06 0.18 -0.33 -0.07 -0.16 0.29 0.06 8 1 0.15 0.00 -0.03 0.01 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.01 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.28 -0.03 0.00 0.35 0.03 0.00 -0.32 -0.03 0.00 11 1 -0.17 0.30 -0.06 0.18 -0.33 0.07 -0.16 0.29 -0.06 12 1 0.28 0.03 0.00 0.35 0.03 0.00 -0.32 -0.03 0.00 13 1 0.19 0.35 -0.07 -0.16 -0.30 0.06 -0.17 -0.32 0.07 14 1 0.32 -0.03 0.00 -0.32 0.03 0.00 -0.36 0.03 0.00 15 1 -0.32 0.03 0.00 -0.32 0.03 0.00 -0.36 0.03 0.00 16 1 -0.19 -0.35 -0.07 -0.16 -0.30 -0.06 -0.17 -0.32 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92633 480.02199 758.05351 X 0.00000 0.00004 1.00000 Y 0.00000 1.00000 -0.00004 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18044 0.11426 Rotational constants (GHZ): 4.53537 3.75971 2.38076 1 imaginary frequencies ignored. Zero-point vibrational energy 398758.9 (Joules/Mol) 95.30566 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.28 550.09 568.75 636.06 661.15 (Kelvin) 661.60 711.36 1235.43 1245.63 1254.94 1275.08 1412.01 1561.52 1591.14 1610.65 1627.54 1670.16 1672.76 1709.84 1724.12 1753.44 2009.27 2018.80 2039.84 2048.10 2277.59 2301.67 2404.83 2427.07 2427.80 2514.39 4750.51 4752.03 4758.04 4760.67 4773.10 4783.35 4862.68 4868.61 4887.24 4897.09 Zero-point correction= 0.151879 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450924 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.556 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.060 15.594 8.938 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.255937D-56 -56.591866 -130.307588 Total V=0 0.185175D+14 13.267583 30.549739 Vib (Bot) 0.642848D-69 -69.191892 -159.320219 Vib (Bot) 1 0.130465D+01 0.115493 0.265933 Vib (Bot) 2 0.472126D+00 -0.325942 -0.750509 Vib (Bot) 3 0.452430D+00 -0.344449 -0.793123 Vib (Bot) 4 0.390390D+00 -0.408501 -0.940608 Vib (Bot) 5 0.370289D+00 -0.431459 -0.993470 Vib (Bot) 6 0.369937D+00 -0.431873 -0.994423 Vib (Bot) 7 0.334058D+00 -0.476178 -1.096441 Vib (V=0) 0.465112D+01 0.667558 1.537108 Vib (V=0) 1 0.189718D+01 0.278108 0.640367 Vib (V=0) 2 0.118768D+01 0.074699 0.172001 Vib (V=0) 3 0.117431D+01 0.069782 0.160680 Vib (V=0) 4 0.113435D+01 0.054748 0.126063 Vib (V=0) 5 0.112219D+01 0.050064 0.115278 Vib (V=0) 6 0.112198D+01 0.049983 0.115091 Vib (V=0) 7 0.110133D+01 0.041916 0.096516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136216D+06 5.134228 11.821997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258637 0.000187515 -0.000213593 2 6 0.000086449 -0.000170654 0.000002535 3 6 0.000244236 -0.000031660 0.000308137 4 6 -0.000311600 0.000145730 -0.000193055 5 6 -0.000063113 -0.000122923 -0.000132324 6 6 0.000275152 0.000017161 0.000267719 7 1 0.000018365 -0.000005240 0.000003509 8 1 -0.000005194 0.000006496 -0.000048242 9 1 0.000047829 -0.000010425 -0.000000432 10 1 -0.000014677 -0.000002879 -0.000002049 11 1 -0.000005867 0.000002493 -0.000018341 12 1 0.000001622 -0.000008081 0.000012648 13 1 -0.000006406 -0.000001417 0.000005915 14 1 0.000026650 -0.000011134 0.000025650 15 1 -0.000029052 0.000006643 -0.000024576 16 1 -0.000005758 -0.000001624 0.000006499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311600 RMS 0.000119801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385421 RMS 0.000057073 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07805 0.00294 0.00917 0.01562 0.01655 Eigenvalues --- 0.01701 0.03080 0.03119 0.03763 0.03993 Eigenvalues --- 0.04924 0.04998 0.05488 0.05886 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06920 0.07540 Eigenvalues --- 0.08524 0.08745 0.10167 0.13077 0.13199 Eigenvalues --- 0.14244 0.16304 0.22109 0.38564 0.38604 Eigenvalues --- 0.38956 0.39087 0.39274 0.39609 0.39766 Eigenvalues --- 0.39804 0.39882 0.40184 0.40265 0.48008 Eigenvalues --- 0.48517 0.577831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R9 1 0.55595 -0.55426 -0.15036 -0.15036 0.14964 R4 D28 D4 D23 D10 1 0.14964 -0.11770 0.11770 -0.11730 0.11730 Angle between quadratic step and forces= 111.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054084 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00011 0.00000 -0.00074 -0.00074 2.61055 R2 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R3 2.03010 -0.00001 0.00000 -0.00007 -0.00007 2.03003 R4 2.60980 -0.00009 0.00000 0.00075 0.00075 2.61055 R5 2.03412 -0.00004 0.00000 -0.00007 -0.00007 2.03404 R6 4.04530 0.00039 0.00000 -0.00131 -0.00131 4.04399 R7 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 R8 2.02996 0.00000 0.00000 0.00007 0.00007 2.03003 R9 2.60980 -0.00009 0.00000 0.00075 0.00075 2.61055 R10 2.02996 0.00000 0.00000 0.00007 0.00007 2.03003 R11 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 R12 2.61129 0.00011 0.00000 -0.00074 -0.00074 2.61055 R13 2.03412 -0.00004 0.00000 -0.00007 -0.00007 2.03404 R14 2.03010 -0.00001 0.00000 -0.00007 -0.00007 2.03003 R15 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R16 4.04099 -0.00024 0.00000 0.00299 0.00299 4.04399 A1 2.08774 -0.00001 0.00000 0.00036 0.00036 2.08810 A2 2.07406 -0.00001 0.00000 0.00033 0.00033 2.07439 A3 2.00138 0.00000 0.00000 0.00028 0.00028 2.00165 A4 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A5 2.05000 -0.00003 0.00000 -0.00010 -0.00010 2.04989 A6 2.05025 -0.00002 0.00000 -0.00035 -0.00035 2.04989 A7 1.80409 -0.00006 0.00000 0.00032 0.00032 1.80442 A8 2.08859 0.00001 0.00000 -0.00049 -0.00049 2.08810 A9 2.07469 0.00000 0.00000 -0.00030 -0.00030 2.07439 A10 1.76377 0.00004 0.00000 0.00029 0.00029 1.76406 A11 1.59356 0.00003 0.00000 0.00156 0.00156 1.59512 A12 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A13 1.80409 -0.00006 0.00000 0.00032 0.00032 1.80442 A14 1.59356 0.00003 0.00000 0.00156 0.00156 1.59512 A15 1.76377 0.00004 0.00000 0.00029 0.00029 1.76406 A16 2.07469 0.00000 0.00000 -0.00030 -0.00030 2.07439 A17 2.08859 0.00001 0.00000 -0.00049 -0.00049 2.08810 A18 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A19 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A20 2.05025 -0.00002 0.00000 -0.00035 -0.00035 2.04989 A21 2.05000 -0.00003 0.00000 -0.00010 -0.00010 2.04989 A22 2.07406 -0.00001 0.00000 0.00033 0.00033 2.07439 A23 2.08774 -0.00001 0.00000 0.00036 0.00036 2.08810 A24 2.00138 0.00000 0.00000 0.00028 0.00028 2.00165 A25 1.80480 0.00005 0.00000 -0.00039 -0.00039 1.80442 A26 1.76442 -0.00002 0.00000 -0.00036 -0.00036 1.76406 A27 1.59630 0.00001 0.00000 -0.00118 -0.00118 1.59512 A28 1.80480 0.00005 0.00000 -0.00039 -0.00039 1.80442 A29 1.59630 0.00001 0.00000 -0.00118 -0.00118 1.59512 A30 1.76442 -0.00002 0.00000 -0.00036 -0.00036 1.76406 D1 3.07275 0.00002 0.00000 -0.00081 -0.00081 3.07194 D2 0.30396 0.00004 0.00000 -0.00017 -0.00017 0.30379 D3 -0.60225 -0.00002 0.00000 0.00126 0.00126 -0.60099 D4 2.91214 0.00000 0.00000 0.00190 0.00190 2.91404 D5 -1.13005 0.00004 0.00000 -0.00010 -0.00010 -1.13015 D6 -3.07149 0.00003 0.00000 -0.00045 -0.00045 -3.07194 D7 0.59914 0.00003 0.00000 0.00185 0.00185 0.60099 D8 1.63868 0.00001 0.00000 -0.00068 -0.00068 1.63800 D9 -0.30275 0.00001 0.00000 -0.00104 -0.00104 -0.30379 D10 -2.91531 0.00001 0.00000 0.00127 0.00127 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09650 0.00000 0.00000 0.00019 0.00019 2.09669 D13 -2.17099 0.00000 0.00000 0.00029 0.00029 -2.17070 D14 2.17099 0.00000 0.00000 -0.00029 -0.00029 2.17070 D15 -2.01570 -0.00001 0.00000 -0.00009 -0.00009 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09650 0.00000 0.00000 -0.00019 -0.00019 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01570 0.00001 0.00000 0.00009 0.00009 2.01580 D20 1.13005 -0.00004 0.00000 0.00010 0.00010 1.13015 D21 -1.63868 -0.00001 0.00000 0.00068 0.00068 -1.63800 D22 -0.59914 -0.00003 0.00000 -0.00185 -0.00185 -0.60099 D23 2.91531 -0.00001 0.00000 -0.00127 -0.00127 2.91404 D24 3.07149 -0.00003 0.00000 0.00045 0.00045 3.07194 D25 0.30275 -0.00001 0.00000 0.00104 0.00104 0.30379 D26 0.60225 0.00002 0.00000 -0.00126 -0.00126 0.60099 D27 -3.07275 -0.00002 0.00000 0.00081 0.00081 -3.07194 D28 -2.91214 0.00000 0.00000 -0.00190 -0.00190 -2.91404 D29 -0.30396 -0.00004 0.00000 0.00017 0.00017 -0.30379 D30 1.13041 0.00001 0.00000 -0.00026 -0.00026 1.13015 D31 -1.63838 0.00004 0.00000 0.00037 0.00037 -1.63800 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D34 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D35 -2.17061 0.00000 0.00000 -0.00009 -0.00009 -2.17070 D36 2.01583 0.00000 0.00000 -0.00003 -0.00003 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09675 0.00000 0.00000 -0.00006 -0.00006 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01583 0.00000 0.00000 0.00003 0.00003 -2.01580 D41 -1.13041 -0.00001 0.00000 0.00026 0.00026 -1.13015 D42 1.63838 -0.00004 0.00000 -0.00037 -0.00037 1.63800 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002032 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy= 7.006947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-20|Freq|RHF|3-21G|C6H10|EM207|12-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair_opt_QS T2||0,1|C,3.4742179923,2.1817179953,1.3104685978|C,3.1896683288,0.8741 186784,1.6549695855|C,3.254660586,-0.1498070656,0.7305002961|C,1.70770 07859,0.3438916281,-0.6643785201|C,1.1812571317,1.5150855507,-0.155995 5302|C,1.9289048341,2.6748911777,-0.0829254573|H,3.3519572232,2.961189 3715,2.0390693957|H,2.5908072431,0.7116947137,2.534536659|H,0.32538762 06,1.4346835776,0.4918295109|H,2.6499523144,2.8759208417,-0.8534841036 |H,1.507985549,3.5496768079,0.3763778208|H,4.2348652277,2.3701097437,0 .5756166709|H,2.9645974844,-1.143444462,1.0165756533|H,3.9996096196,-0 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 18:47:05 2009.