Entering Link 1 = C:\G09W\l1.exe PID= 3296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Activation Energies\MS_chair_ts_OPT_HF6-31Gd.chk ------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/6-31g(d) ------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ MS_chair_ts_OPT_HF6-31Gd ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97753 -1.20587 0.25669 C -1.41244 0.00044 -0.27775 C -0.97658 1.20645 0.25688 H -1.30141 -2.12532 -0.1988 H -1.804 0.0007 -1.27982 H -1.3003 2.12616 -0.19819 H -0.82265 1.27794 1.31761 H -0.82337 -1.27788 1.31741 C 0.97736 1.20593 -0.25684 C 1.41248 -0.00036 0.27759 C 0.97679 -1.20653 -0.25664 H 1.30142 2.12542 0.19841 H 1.80437 -0.00034 1.27958 H 1.29997 -2.12615 0.199 H 0.82227 -1.27874 -1.3173 H 0.8232 1.27787 -1.31753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.4571 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.0203 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(6,9) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0067 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8798 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.8496 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 127.3278 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 90.508 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 113.8218 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 87.0778 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 85.5209 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 82.2453 calculate D2E/DX2 analytically ! ! A10 A(8,1,15) 122.6623 calculate D2E/DX2 analytically ! ! A11 A(14,1,15) 43.592 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 120.4978 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 118.1947 calculate D2E/DX2 analytically ! ! A14 A(3,2,5) 118.1889 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 119.0022 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 118.8613 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 101.8491 calculate D2E/DX2 analytically ! ! A18 A(2,3,12) 127.3263 calculate D2E/DX2 analytically ! ! A19 A(2,3,16) 90.4976 calculate D2E/DX2 analytically ! ! A20 A(6,3,7) 113.8189 calculate D2E/DX2 analytically ! ! A21 A(6,3,12) 87.0872 calculate D2E/DX2 analytically ! ! A22 A(6,3,16) 85.5546 calculate D2E/DX2 analytically ! ! A23 A(7,3,12) 82.285 calculate D2E/DX2 analytically ! ! A24 A(7,3,16) 122.6877 calculate D2E/DX2 analytically ! ! A25 A(12,3,16) 43.5878 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 101.8485 calculate D2E/DX2 analytically ! ! A27 A(6,9,7) 43.5854 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 127.3231 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 87.0789 calculate D2E/DX2 analytically ! ! A30 A(6,9,16) 82.2684 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 90.4943 calculate D2E/DX2 analytically ! ! A32 A(7,9,12) 85.5516 calculate D2E/DX2 analytically ! ! A33 A(7,9,16) 122.6691 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 119.0069 calculate D2E/DX2 analytically ! ! A35 A(10,9,16) 118.8765 calculate D2E/DX2 analytically ! ! A36 A(12,9,16) 113.813 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 120.5109 calculate D2E/DX2 analytically ! ! A38 A(9,10,13) 118.1848 calculate D2E/DX2 analytically ! ! A39 A(11,10,13) 118.1884 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 101.85 calculate D2E/DX2 analytically ! ! A41 A(4,11,8) 43.5894 calculate D2E/DX2 analytically ! ! A42 A(4,11,10) 127.3266 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 87.0726 calculate D2E/DX2 analytically ! ! A44 A(4,11,15) 82.2267 calculate D2E/DX2 analytically ! ! A45 A(8,11,10) 90.5082 calculate D2E/DX2 analytically ! ! A46 A(8,11,14) 85.5209 calculate D2E/DX2 analytically ! ! A47 A(8,11,15) 122.6408 calculate D2E/DX2 analytically ! ! A48 A(10,11,14) 119.0127 calculate D2E/DX2 analytically ! ! A49 A(10,11,15) 118.89 calculate D2E/DX2 analytically ! ! A50 A(14,11,15) 113.8182 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7608 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -18.0791 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 35.8062 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -164.5121 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -68.4613 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 91.2204 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -67.3037 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) 92.378 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,3) -92.6014 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,5) 67.0802 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,10) 54.9597 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 177.7979 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -35.8176 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 68.4764 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) 67.3324 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,16) 92.6056 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,6) 18.115 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,7) 164.4996 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,9) -91.2064 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,12) -92.3505 calculate D2E/DX2 analytically ! ! D21 D(5,2,3,16) -67.0773 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) -54.9856 calculate D2E/DX2 analytically ! ! D23 D(3,9,10,11) 68.462 calculate D2E/DX2 analytically ! ! D24 D(3,9,10,13) -91.2282 calculate D2E/DX2 analytically ! ! D25 D(6,9,10,11) 67.3175 calculate D2E/DX2 analytically ! ! D26 D(6,9,10,13) -92.3726 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,11) 92.5853 calculate D2E/DX2 analytically ! ! D28 D(7,9,10,13) -67.1048 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,11) 177.7723 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,13) 18.0821 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,11) -35.8195 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,13) 164.4904 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,1) -68.4474 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,4) -67.2876 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,8) -92.5825 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,14) -177.7418 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,15) 35.8034 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,1) 91.242 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,4) 92.4019 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,8) 67.1069 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,14) -18.0523 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,15) -164.5071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.977527 -1.205870 0.256690 2 6 0 -1.412441 0.000439 -0.277747 3 6 0 -0.976582 1.206454 0.256878 4 1 0 -1.301414 -2.125318 -0.198799 5 1 0 -1.804001 0.000702 -1.279821 6 1 0 -1.300304 2.126165 -0.198189 7 1 0 -0.822651 1.277940 1.317612 8 1 0 -0.823369 -1.277880 1.317413 9 6 0 0.977357 1.205927 -0.256837 10 6 0 1.412484 -0.000365 0.277590 11 6 0 0.976793 -1.206530 -0.256636 12 1 0 1.301423 2.125421 0.198415 13 1 0 1.804373 -0.000342 1.279578 14 1 0 1.299971 -2.126152 0.198996 15 1 0 0.822270 -1.278742 -1.317303 16 1 0 0.823196 1.277872 -1.317528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075992 2.130118 3.378441 0.000000 5 H 2.121259 1.075858 2.121297 2.437450 0.000000 6 H 3.378395 2.130168 1.075988 4.251483 2.437464 7 H 2.705338 2.127212 1.074227 3.756446 3.056312 8 H 1.074282 2.127355 2.705572 1.801549 3.056474 9 C 3.146751 2.676709 2.020342 4.036503 3.199222 10 C 2.676907 2.878993 2.676654 3.479600 3.573697 11 C 2.020611 2.676874 3.146722 2.457182 3.199551 12 H 4.036646 3.479560 2.457077 5.000133 4.042682 13 H 3.199776 3.573955 3.199372 4.043147 4.423900 14 H 2.457080 3.479490 4.036373 2.631624 4.042901 15 H 2.392077 2.776853 3.448204 2.545148 2.921589 16 H 3.448150 2.776878 2.392290 4.165000 2.921430 6 7 8 9 10 6 H 0.000000 7 H 1.801468 0.000000 8 H 3.756598 2.555820 0.000000 9 C 2.457237 2.392510 3.448213 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036761 3.448021 2.392342 2.412457 1.389265 12 H 2.631783 2.546079 4.165256 1.075985 2.130157 13 H 4.042876 2.921765 2.922082 2.121229 1.075899 14 H 5.000138 4.164693 2.545386 3.378552 2.130213 15 H 4.165469 4.023079 3.106421 2.705960 2.127506 16 H 2.545933 3.106892 4.023177 1.074247 2.127334 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121258 2.437364 0.000000 14 H 1.075988 4.251574 2.437447 0.000000 15 H 1.074293 3.757036 3.056571 1.801517 0.000000 16 H 2.705796 1.801423 3.056386 3.756932 2.556614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977527 1.205870 -0.256690 2 6 0 -1.412441 -0.000439 0.277747 3 6 0 -0.976582 -1.206454 -0.256878 4 1 0 -1.301414 2.125318 0.198799 5 1 0 -1.804001 -0.000702 1.279821 6 1 0 -1.300304 -2.126165 0.198189 7 1 0 -0.822651 -1.277940 -1.317612 8 1 0 -0.823369 1.277879 -1.317413 9 6 0 0.977357 -1.205927 0.256837 10 6 0 1.412484 0.000365 -0.277590 11 6 0 0.976793 1.206530 0.256636 12 1 0 1.301423 -2.125421 -0.198415 13 1 0 1.804373 0.000342 -1.279578 14 1 0 1.299971 2.126152 -0.198996 15 1 0 0.822270 1.278742 1.317303 16 1 0 0.823196 -1.277872 1.317528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905276 4.0337251 2.4716248 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576610515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.892816428 A.U. after 11 cycles Convg = 0.8416D-08 -V/T = 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19459814. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 6.68D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.09D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 4.00D-05 1.93D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.59D-07 8.74D-05. 45 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.36D-09 5.76D-06. 6 vectors produced by pass 5 Test12= 3.92D-11 1.96D-07 XBig12= 6.92D-12 5.07D-07. Inverted reduced A of dimension 231 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22723 -11.22722 -11.22713 -11.22711 -11.20622 Alpha occ. eigenvalues -- -11.20620 -1.09626 -1.02868 -0.95252 -0.86880 Alpha occ. eigenvalues -- -0.76461 -0.74678 -0.64974 -0.62727 -0.60479 Alpha occ. eigenvalues -- -0.56933 -0.53004 -0.51039 -0.50464 -0.50401 Alpha occ. eigenvalues -- -0.48069 -0.33394 -0.27679 Alpha virt. eigenvalues -- 0.14066 0.20076 0.25673 0.25905 0.27629 Alpha virt. eigenvalues -- 0.29625 0.30732 0.32023 0.34101 0.34551 Alpha virt. eigenvalues -- 0.35525 0.36023 0.38310 0.47425 0.49179 Alpha virt. eigenvalues -- 0.53289 0.54070 0.69956 0.70532 0.71861 Alpha virt. eigenvalues -- 0.72529 0.79701 0.80990 0.83298 0.84835 Alpha virt. eigenvalues -- 0.85253 0.90319 0.92740 0.96558 1.03234 Alpha virt. eigenvalues -- 1.06157 1.07679 1.09483 1.12615 1.14840 Alpha virt. eigenvalues -- 1.15346 1.16182 1.17582 1.21890 1.22088 Alpha virt. eigenvalues -- 1.22839 1.23402 1.25912 1.32710 1.40967 Alpha virt. eigenvalues -- 1.44998 1.47435 1.49540 1.62010 1.66959 Alpha virt. eigenvalues -- 1.67435 1.83168 1.83987 1.84022 2.02062 Alpha virt. eigenvalues -- 2.03736 2.04403 2.09582 2.09641 2.20205 Alpha virt. eigenvalues -- 2.30391 2.34111 2.35664 2.39804 2.40731 Alpha virt. eigenvalues -- 2.41519 2.56503 2.59914 2.60506 2.61146 Alpha virt. eigenvalues -- 2.62721 2.64284 2.67164 2.84857 2.88400 Alpha virt. eigenvalues -- 2.94889 2.94904 3.14585 3.17794 3.23242 Alpha virt. eigenvalues -- 3.26137 4.59993 4.69388 4.71479 4.84830 Alpha virt. eigenvalues -- 4.85028 4.93741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146685 0.536811 -0.063774 0.392056 -0.043535 0.004019 2 C 0.536811 4.961455 0.536574 -0.036387 0.404240 -0.036377 3 C -0.063774 0.536574 5.146597 0.004018 -0.043538 0.392054 4 H 0.392056 -0.036387 0.004018 0.500902 -0.003793 -0.000121 5 H -0.043535 0.404240 -0.043538 -0.003793 0.518811 -0.003793 6 H 0.004019 -0.036377 0.392054 -0.000121 -0.003793 0.500903 7 H -0.001840 -0.039396 0.401722 -0.000094 0.003439 -0.028385 8 H 0.401730 -0.039376 -0.001840 -0.028390 0.003437 -0.000094 9 C -0.027157 -0.050215 0.138092 0.000379 -0.000463 -0.012003 10 C -0.050205 -0.059968 -0.050223 0.001780 -0.000113 0.001780 11 C 0.137753 -0.050214 -0.027161 -0.011985 -0.000462 0.000379 12 H 0.000379 0.001781 -0.012003 0.000000 -0.000037 -0.000817 13 H -0.000462 -0.000113 -0.000463 -0.000037 0.000013 -0.000037 14 H -0.011983 0.001781 0.000379 -0.000818 -0.000037 0.000000 15 H -0.024769 -0.008152 0.000782 -0.001137 0.000663 -0.000035 16 H 0.000781 -0.008147 -0.024767 -0.000035 0.000663 -0.001133 7 8 9 10 11 12 1 C -0.001840 0.401730 -0.027157 -0.050205 0.137753 0.000379 2 C -0.039396 -0.039376 -0.050215 -0.059968 -0.050214 0.001781 3 C 0.401722 -0.001840 0.138092 -0.050223 -0.027161 -0.012003 4 H -0.000094 -0.028390 0.000379 0.001780 -0.011985 0.000000 5 H 0.003439 0.003437 -0.000463 -0.000113 -0.000462 -0.000037 6 H -0.028385 -0.000094 -0.012003 0.001780 0.000379 -0.000817 7 H 0.505697 0.002207 -0.024753 -0.008140 0.000782 -0.001133 8 H 0.002207 0.505656 0.000782 -0.008145 -0.024753 -0.000035 9 C -0.024753 0.000782 5.146530 0.536570 -0.063750 0.392060 10 C -0.008140 -0.008145 0.536570 4.961430 0.536806 -0.036378 11 C 0.000782 -0.024753 -0.063750 0.536806 5.146661 0.004017 12 H -0.001133 -0.000035 0.392060 -0.036378 0.004017 0.500900 13 H 0.000663 0.000662 -0.043542 0.404240 -0.043535 -0.003795 14 H -0.000035 -0.001136 0.004015 -0.036379 0.392053 -0.000121 15 H 0.000002 0.001591 -0.001830 -0.039367 0.401728 -0.000094 16 H 0.001591 0.000002 0.401725 -0.039383 -0.001833 -0.028393 13 14 15 16 1 C -0.000462 -0.011983 -0.024769 0.000781 2 C -0.000113 0.001781 -0.008152 -0.008147 3 C -0.000463 0.000379 0.000782 -0.024767 4 H -0.000037 -0.000818 -0.001137 -0.000035 5 H 0.000013 -0.000037 0.000663 0.000663 6 H -0.000037 0.000000 -0.000035 -0.001133 7 H 0.000663 -0.000035 0.000002 0.001591 8 H 0.000662 -0.001136 0.001591 0.000002 9 C -0.043542 0.004015 -0.001830 0.401725 10 C 0.404240 -0.036379 -0.039367 -0.039383 11 C -0.043535 0.392053 0.401728 -0.001833 12 H -0.003795 -0.000121 -0.000094 -0.028393 13 H 0.518813 -0.003793 0.003436 0.003438 14 H -0.003793 0.500888 -0.028395 -0.000094 15 H 0.003436 -0.028395 0.505660 0.002205 16 H 0.003438 -0.000094 0.002205 0.505694 Mulliken atomic charges: 1 1 C -0.396488 2 C -0.114296 3 C -0.396447 4 H 0.183663 5 H 0.164505 6 H 0.183661 7 H 0.187673 8 H 0.187702 9 C -0.396439 10 C -0.114304 11 C -0.396484 12 H 0.183670 13 H 0.164510 14 H 0.183675 15 H 0.187712 16 H 0.187686 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025123 2 C 0.050210 3 C -0.025113 9 C -0.025083 10 C 0.050207 11 C -0.025097 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.958516 2 C -0.389022 3 C -0.958621 4 H 0.532361 5 H 0.459920 6 H 0.532443 7 H 0.390711 8 H 0.390763 9 C -0.958593 10 C -0.389232 11 C -0.958463 12 H 0.532404 13 H 0.459984 14 H 0.532345 15 H 0.390763 16 H 0.390755 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035392 2 C 0.070898 3 C -0.035468 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.035434 10 C 0.070751 11 C -0.035355 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): = 569.0379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7116 YY= -35.5092 ZZ= -36.5219 XY= -0.0025 XZ= -1.9590 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1307 YY= 3.0717 ZZ= 2.0590 XY= -0.0025 XZ= -1.9590 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0028 ZZZ= 0.0001 XYY= -0.0008 XXY= -0.0060 XXZ= -0.0023 XZZ= -0.0015 YZZ= 0.0015 YYZ= 0.0006 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.6041 YYYY= -311.2275 ZZZZ= -89.3697 XXXY= -0.0165 XXXZ= -12.2706 YYYX= -0.0048 YYYZ= -0.0040 ZZZX= -2.2994 ZZZY= -0.0010 XXYY= -112.2854 XXZZ= -73.8556 YYZZ= -69.4050 XXYZ= -0.0015 YYXZ= -4.0185 ZZXY= -0.0010 N-N= 2.317576610515D+02 E-N=-1.005399903998D+03 KE= 2.328397542960D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.526 0.000 71.189 -5.317 -0.001 49.401 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571355 0.000299164 -0.000988443 2 6 -0.004688769 -0.000003110 0.002776100 3 6 0.000644083 -0.000312464 -0.001042300 4 1 -0.001280865 -0.001037592 0.000189853 5 1 0.000153018 -0.000007230 -0.001991798 6 1 -0.001269098 0.001044100 0.000180159 7 1 -0.000846062 0.000651338 0.000951085 8 1 -0.000871566 -0.000630369 0.000904419 9 6 -0.000715772 -0.000247251 0.000998556 10 6 0.004735037 -0.000093820 -0.002724527 11 6 -0.000609223 0.000324590 0.000979464 12 1 0.001292988 0.001036021 -0.000178199 13 1 -0.000172203 -0.000006789 0.001968204 14 1 0.001301670 -0.001030020 -0.000185647 15 1 0.000891410 -0.000616955 -0.000898492 16 1 0.000863998 0.000630386 -0.000938435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004735037 RMS 0.001388315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001818052 RMS 0.000559933 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04787 0.00645 0.00704 0.00744 0.00812 Eigenvalues --- 0.01614 0.01693 0.01824 0.01940 0.02171 Eigenvalues --- 0.02441 0.02552 0.02604 0.02642 0.02830 Eigenvalues --- 0.04714 0.06527 0.07321 0.08269 0.08741 Eigenvalues --- 0.09905 0.10048 0.10447 0.10571 0.12570 Eigenvalues --- 0.13014 0.13621 0.15649 0.29242 0.29421 Eigenvalues --- 0.31245 0.32306 0.32506 0.33484 0.34416 Eigenvalues --- 0.36517 0.37269 0.39385 0.39665 0.45149 Eigenvalues --- 0.53029 0.55553 Eigenvectors required to have negative eigenvalues: R11 R4 R15 R14 R12 1 0.35258 -0.35252 0.19547 -0.19547 0.19545 R5 D12 D29 D1 D36 1 -0.19545 -0.13446 -0.13445 -0.13445 -0.13444 RFO step: Lambda0=3.953598454D-08 Lambda=-6.07483096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01070532 RMS(Int)= 0.00005104 Iteration 2 RMS(Cart)= 0.00003678 RMS(Int)= 0.00002783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.00175 0.00000 0.00262 0.00261 2.62787 R2 2.03333 0.00050 0.00000 0.00305 0.00302 2.03635 R3 2.03010 0.00055 0.00000 0.00236 0.00236 2.03245 R4 3.81840 0.00062 0.00000 0.04103 0.04101 3.85941 R5 4.64321 0.00109 0.00000 0.05243 0.05246 4.69567 R6 4.52037 0.00068 0.00000 0.04066 0.04065 4.56102 R7 2.62547 0.00176 0.00000 0.00241 0.00241 2.62788 R8 2.03308 0.00180 0.00000 0.00490 0.00490 2.03798 R9 2.03332 0.00051 0.00000 0.00306 0.00303 2.03635 R10 2.02999 0.00059 0.00000 0.00247 0.00246 2.03246 R11 3.81789 0.00059 0.00000 0.04153 0.04151 3.85940 R12 4.64320 0.00107 0.00000 0.05243 0.05246 4.69566 R13 4.52077 0.00067 0.00000 0.04029 0.04028 4.56106 R14 4.64340 0.00108 0.00000 0.05223 0.05226 4.69566 R15 4.64351 0.00106 0.00000 0.05212 0.05215 4.69566 R16 4.52119 0.00067 0.00000 0.03990 0.03990 4.56109 R17 4.52087 0.00067 0.00000 0.04019 0.04019 4.56106 R18 2.62535 0.00182 0.00000 0.00253 0.00253 2.62788 R19 2.03332 0.00051 0.00000 0.00306 0.00304 2.03635 R20 2.03003 0.00058 0.00000 0.00243 0.00242 2.03245 R21 2.62533 0.00171 0.00000 0.00254 0.00255 2.62788 R22 2.03315 0.00177 0.00000 0.00483 0.00483 2.03798 R23 2.03332 0.00049 0.00000 0.00306 0.00303 2.03635 R24 2.03012 0.00054 0.00000 0.00234 0.00233 2.03245 A1 2.07706 0.00010 0.00000 -0.00219 -0.00224 2.07482 A2 2.07484 0.00025 0.00000 0.00063 0.00063 2.07548 A3 1.77761 0.00031 0.00000 0.00415 0.00413 1.78174 A4 2.22229 0.00030 0.00000 -0.00136 -0.00135 2.22094 A5 1.57966 0.00036 0.00000 0.00944 0.00940 1.58906 A6 1.98657 -0.00056 0.00000 -0.00613 -0.00617 1.98040 A7 1.51979 -0.00007 0.00000 0.01171 0.01169 1.53149 A8 1.49262 0.00009 0.00000 0.00706 0.00709 1.49971 A9 1.43545 -0.00010 0.00000 0.00137 0.00138 1.43683 A10 2.14086 -0.00008 0.00000 -0.00351 -0.00351 2.13735 A11 0.76082 -0.00010 0.00000 -0.00873 -0.00867 0.75216 A12 2.10308 -0.00023 0.00000 0.00420 0.00418 2.10726 A13 2.06289 0.00002 0.00000 -0.00519 -0.00526 2.05762 A14 2.06278 0.00003 0.00000 -0.00509 -0.00516 2.05762 A15 2.07698 0.00010 0.00000 -0.00212 -0.00216 2.07482 A16 2.07452 0.00026 0.00000 0.00095 0.00095 2.07548 A17 1.77760 0.00031 0.00000 0.00415 0.00413 1.78173 A18 2.22226 0.00031 0.00000 -0.00134 -0.00133 2.22094 A19 1.57948 0.00037 0.00000 0.00959 0.00955 1.58903 A20 1.98651 -0.00057 0.00000 -0.00608 -0.00612 1.98040 A21 1.51996 -0.00006 0.00000 0.01153 0.01152 1.53147 A22 1.49321 0.00008 0.00000 0.00650 0.00653 1.49974 A23 1.43614 -0.00011 0.00000 0.00072 0.00073 1.43687 A24 2.14130 -0.00008 0.00000 -0.00393 -0.00393 2.13737 A25 0.76075 -0.00009 0.00000 -0.00866 -0.00859 0.75216 A26 1.77759 0.00031 0.00000 0.00417 0.00415 1.78174 A27 0.76071 -0.00009 0.00000 -0.00862 -0.00855 0.75215 A28 2.22221 0.00032 0.00000 -0.00127 -0.00126 2.22094 A29 1.51981 -0.00006 0.00000 0.01168 0.01166 1.53148 A30 1.43585 -0.00010 0.00000 0.00099 0.00100 1.43685 A31 1.57942 0.00038 0.00000 0.00966 0.00961 1.58904 A32 1.49316 0.00008 0.00000 0.00655 0.00658 1.49974 A33 2.14098 -0.00007 0.00000 -0.00362 -0.00363 2.13735 A34 2.07706 0.00009 0.00000 -0.00220 -0.00224 2.07482 A35 2.07479 0.00024 0.00000 0.00069 0.00069 2.07548 A36 1.98641 -0.00056 0.00000 -0.00598 -0.00602 1.98040 A37 2.10331 -0.00025 0.00000 0.00398 0.00396 2.10727 A38 2.06271 0.00004 0.00000 -0.00502 -0.00510 2.05762 A39 2.06278 0.00003 0.00000 -0.00508 -0.00516 2.05762 A40 1.77762 0.00031 0.00000 0.00416 0.00413 1.78175 A41 0.76078 -0.00010 0.00000 -0.00869 -0.00862 0.75216 A42 2.22227 0.00031 0.00000 -0.00132 -0.00131 2.22096 A43 1.51970 -0.00006 0.00000 0.01181 0.01179 1.53149 A44 1.43513 -0.00009 0.00000 0.00168 0.00169 1.43681 A45 1.57967 0.00037 0.00000 0.00945 0.00940 1.58907 A46 1.49262 0.00009 0.00000 0.00707 0.00710 1.49972 A47 2.14049 -0.00007 0.00000 -0.00316 -0.00316 2.13732 A48 2.07716 0.00009 0.00000 -0.00230 -0.00234 2.07482 A49 2.07502 0.00024 0.00000 0.00046 0.00046 2.07548 A50 1.98650 -0.00055 0.00000 -0.00606 -0.00610 1.98040 D1 -3.10251 0.00009 0.00000 -0.00172 -0.00169 -3.10420 D2 -0.31554 -0.00047 0.00000 -0.02191 -0.02188 -0.33742 D3 0.62494 0.00066 0.00000 0.01437 0.01438 0.63932 D4 -2.87128 0.00010 0.00000 -0.00581 -0.00581 -2.87709 D5 -1.19488 0.00050 0.00000 0.01003 0.01005 -1.18483 D6 1.59210 -0.00005 0.00000 -0.01016 -0.01014 1.58195 D7 -1.17467 0.00035 0.00000 0.01280 0.01279 -1.16188 D8 1.61230 -0.00020 0.00000 -0.00739 -0.00741 1.60489 D9 -1.61620 0.00039 0.00000 0.01168 0.01168 -1.60452 D10 1.17077 -0.00016 0.00000 -0.00850 -0.00851 1.16226 D11 0.95923 0.00002 0.00000 -0.00765 -0.00767 0.95156 D12 3.10316 -0.00008 0.00000 0.00110 0.00107 3.10423 D13 -0.62513 -0.00066 0.00000 -0.01416 -0.01417 -0.63931 D14 1.19514 -0.00050 0.00000 -0.01027 -0.01028 1.18486 D15 1.17517 -0.00036 0.00000 -0.01325 -0.01323 1.16194 D16 1.61627 -0.00037 0.00000 -0.01174 -0.01174 1.60453 D17 0.31617 0.00047 0.00000 0.02131 0.02128 0.33745 D18 2.87106 -0.00010 0.00000 0.00604 0.00604 2.87710 D19 -1.59185 0.00006 0.00000 0.00994 0.00993 -1.58192 D20 -1.61182 0.00020 0.00000 0.00696 0.00698 -1.60484 D21 -1.17072 0.00018 0.00000 0.00846 0.00847 -1.16225 D22 -0.95968 0.00000 0.00000 0.00804 0.00806 -0.95162 D23 1.19489 -0.00050 0.00000 -0.01005 -0.01006 1.18483 D24 -1.59223 0.00006 0.00000 0.01028 0.01027 -1.58196 D25 1.17491 -0.00035 0.00000 -0.01302 -0.01300 1.16191 D26 -1.61221 0.00020 0.00000 0.00731 0.00733 -1.60488 D27 1.61592 -0.00036 0.00000 -0.01142 -0.01142 1.60450 D28 -1.17120 0.00019 0.00000 0.00891 0.00891 -1.16229 D29 3.10271 -0.00007 0.00000 0.00153 0.00149 3.10420 D30 0.31559 0.00048 0.00000 0.02185 0.02183 0.33742 D31 -0.62517 -0.00066 0.00000 -0.01415 -0.01416 -0.63932 D32 2.87090 -0.00011 0.00000 0.00618 0.00618 2.87708 D33 -1.19463 0.00050 0.00000 0.00982 0.00983 -1.18480 D34 -1.17439 0.00035 0.00000 0.01255 0.01254 -1.16185 D35 -1.61587 0.00038 0.00000 0.01139 0.01139 -1.60448 D36 -3.10218 0.00008 0.00000 -0.00204 -0.00201 -3.10418 D37 0.62489 0.00066 0.00000 0.01444 0.01444 0.63933 D38 1.59247 -0.00005 0.00000 -0.01050 -0.01049 1.58199 D39 1.61272 -0.00020 0.00000 -0.00777 -0.00779 1.60493 D40 1.17124 -0.00017 0.00000 -0.00893 -0.00894 1.16230 D41 -0.31507 -0.00047 0.00000 -0.02236 -0.02233 -0.33740 D42 -2.87119 0.00011 0.00000 -0.00588 -0.00588 -2.87707 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.036624 0.001800 NO RMS Displacement 0.010700 0.001200 NO Predicted change in Energy=-3.123327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988392 -1.208475 0.258127 2 6 0 -1.427170 0.000418 -0.270884 3 6 0 -0.987651 1.209033 0.258156 4 1 0 -1.320688 -2.126938 -0.197075 5 1 0 -1.810444 0.000549 -1.278931 6 1 0 -1.319404 2.127710 -0.197012 7 1 0 -0.836142 1.287469 1.320068 8 1 0 -0.836938 -1.287034 1.320036 9 6 0 0.988326 1.208440 -0.258113 10 6 0 1.427127 -0.000443 0.270909 11 6 0 0.987606 -1.209074 -0.258086 12 1 0 1.320634 2.126912 0.197063 13 1 0 1.810436 -0.000544 1.278944 14 1 0 1.319351 -2.127733 0.197120 15 1 0 0.836083 -1.287552 -1.319990 16 1 0 0.836845 1.286982 -1.320020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390612 0.000000 3 C 2.417508 1.390615 0.000000 4 H 1.077592 2.131298 3.383319 0.000000 5 H 2.121334 1.078452 2.121335 2.436488 0.000000 6 H 3.383319 2.131300 1.077592 4.254647 2.436490 7 H 2.716732 2.130010 1.075529 3.767583 3.059449 8 H 1.075528 2.130008 2.716736 1.800300 3.059447 9 C 3.164711 2.700759 2.042308 4.057095 3.214683 10 C 2.700784 2.905262 2.700768 3.505920 3.589411 11 C 2.042314 2.700773 3.164710 2.484838 3.214716 12 H 4.057109 3.505906 2.484837 5.022665 4.062466 13 H 3.214747 3.589437 3.214712 4.062526 4.433227 14 H 2.484842 3.505914 4.057092 2.669306 4.062504 15 H 2.413590 2.807455 3.471237 2.572385 2.943637 16 H 3.471216 2.807435 2.413608 4.191754 2.943593 6 7 8 9 10 6 H 0.000000 7 H 1.800299 0.000000 8 H 3.767583 2.574503 0.000000 9 C 2.484836 2.413624 3.471244 0.000000 10 C 3.505911 2.807460 2.807485 1.390615 0.000000 11 C 4.057111 3.471217 2.413609 2.417514 1.390612 12 H 2.669287 2.572447 4.191803 1.077592 2.131298 13 H 4.062488 2.943644 2.943693 2.121333 1.078453 14 H 5.022665 4.191750 2.572411 3.383322 2.131297 15 H 4.191804 4.049318 3.125498 2.716751 2.130010 16 H 2.572427 3.125531 4.049321 1.075528 2.130012 11 12 13 14 15 11 C 0.000000 12 H 3.383322 0.000000 13 H 2.121333 2.436482 0.000000 14 H 1.077591 4.254646 2.436482 0.000000 15 H 1.075527 3.767599 3.059447 1.800299 0.000000 16 H 2.716749 1.800298 3.059447 3.767599 2.574534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989138 1.208751 -0.253743 2 6 0 -1.425934 -0.000012 0.277202 3 6 0 -0.989114 -1.208757 -0.253772 4 1 0 -1.319148 2.127312 0.202920 5 1 0 -1.804753 -0.000028 1.286932 6 1 0 -1.319126 -2.127335 0.202859 7 1 0 -0.842318 -1.287239 -1.316341 8 1 0 -0.842351 1.287264 -1.316311 9 6 0 0.989124 -1.208750 0.253767 10 6 0 1.425942 0.000003 -0.277190 11 6 0 0.989121 1.208764 0.253738 12 1 0 1.319146 -2.127320 -0.202870 13 1 0 1.804796 -0.000010 -1.286908 14 1 0 1.319125 2.127325 -0.202929 15 1 0 0.842311 1.287288 1.316302 16 1 0 0.842310 -1.287246 1.316332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750790 3.9598586 2.4382168 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7243060462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19514531. SCF Done: E(RHF) = -232.893134267 A.U. after 11 cycles Convg = 0.8604D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097276 0.000002871 0.000008404 2 6 -0.000153937 -0.000000050 0.000075833 3 6 -0.000095013 -0.000002400 0.000006122 4 1 -0.000062805 -0.000024335 0.000003783 5 1 0.000013616 -0.000000088 -0.000026043 6 1 -0.000062583 0.000024128 0.000003690 7 1 -0.000046137 0.000013240 0.000023370 8 1 -0.000046635 -0.000013183 0.000023773 9 6 0.000094103 -0.000002327 -0.000006571 10 6 0.000153880 -0.000000999 -0.000073354 11 6 0.000096855 0.000003567 -0.000008724 12 1 0.000063268 0.000024367 -0.000003885 13 1 -0.000014524 -0.000000101 0.000025958 14 1 0.000063276 -0.000024667 -0.000003838 15 1 0.000047291 -0.000013253 -0.000024457 16 1 0.000046621 0.000013230 -0.000024060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153937 RMS 0.000051487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067255 RMS 0.000021130 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04787 0.00623 0.00704 0.00744 0.00815 Eigenvalues --- 0.01614 0.01693 0.01824 0.01940 0.02151 Eigenvalues --- 0.02433 0.02552 0.02604 0.02642 0.02823 Eigenvalues --- 0.04714 0.06517 0.07320 0.08268 0.08740 Eigenvalues --- 0.09904 0.10047 0.10446 0.10570 0.12569 Eigenvalues --- 0.13012 0.13617 0.15643 0.29242 0.29421 Eigenvalues --- 0.31244 0.32305 0.32505 0.33483 0.34415 Eigenvalues --- 0.36516 0.37269 0.39385 0.39664 0.45148 Eigenvalues --- 0.53029 0.55532 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R5 R15 1 0.35295 -0.35294 -0.19579 -0.19576 0.19572 R12 D12 D29 D1 D36 1 0.19570 -0.13371 -0.13369 -0.13367 -0.13365 RFO step: Lambda0=2.521402184D-11 Lambda=-3.24864800D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104957 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62787 0.00004 0.00000 -0.00019 -0.00019 2.62768 R2 2.03635 0.00000 0.00000 0.00005 0.00005 2.03640 R3 2.03245 0.00000 0.00000 0.00001 0.00001 2.03247 R4 3.85941 0.00007 0.00000 0.00663 0.00663 3.86605 R5 4.69567 0.00006 0.00000 0.00620 0.00620 4.70187 R6 4.56102 0.00005 0.00000 0.00503 0.00503 4.56605 R7 2.62788 0.00004 0.00000 -0.00020 -0.00020 2.62768 R8 2.03798 0.00002 0.00000 0.00008 0.00008 2.03805 R9 2.03635 0.00000 0.00000 0.00005 0.00005 2.03640 R10 2.03246 0.00000 0.00000 0.00001 0.00001 2.03247 R11 3.85940 0.00007 0.00000 0.00664 0.00664 3.86605 R12 4.69566 0.00006 0.00000 0.00621 0.00621 4.70187 R13 4.56106 0.00005 0.00000 0.00500 0.00500 4.56605 R14 4.69566 0.00006 0.00000 0.00621 0.00621 4.70187 R15 4.69566 0.00006 0.00000 0.00621 0.00621 4.70187 R16 4.56109 0.00005 0.00000 0.00497 0.00497 4.56605 R17 4.56106 0.00005 0.00000 0.00499 0.00499 4.56605 R18 2.62788 0.00004 0.00000 -0.00020 -0.00020 2.62768 R19 2.03635 0.00000 0.00000 0.00005 0.00005 2.03640 R20 2.03245 0.00000 0.00000 0.00001 0.00001 2.03247 R21 2.62788 0.00004 0.00000 -0.00019 -0.00019 2.62768 R22 2.03798 0.00002 0.00000 0.00007 0.00007 2.03805 R23 2.03635 0.00000 0.00000 0.00005 0.00005 2.03640 R24 2.03245 0.00000 0.00000 0.00001 0.00001 2.03247 A1 2.07482 0.00000 0.00000 0.00008 0.00008 2.07490 A2 2.07548 0.00001 0.00000 0.00025 0.00025 2.07572 A3 1.78174 0.00001 0.00000 -0.00050 -0.00050 1.78124 A4 2.22094 0.00000 0.00000 -0.00113 -0.00113 2.21982 A5 1.58906 0.00001 0.00000 -0.00013 -0.00013 1.58893 A6 1.98040 -0.00001 0.00000 0.00023 0.00023 1.98063 A7 1.53149 0.00000 0.00000 0.00059 0.00059 1.53208 A8 1.49971 0.00000 0.00000 0.00028 0.00028 1.49999 A9 1.43683 0.00000 0.00000 -0.00030 -0.00030 1.43654 A10 2.13735 -0.00001 0.00000 -0.00108 -0.00108 2.13627 A11 0.75216 -0.00001 0.00000 -0.00090 -0.00089 0.75126 A12 2.10726 -0.00001 0.00000 0.00070 0.00070 2.10796 A13 2.05762 0.00000 0.00000 -0.00021 -0.00021 2.05741 A14 2.05762 0.00000 0.00000 -0.00021 -0.00021 2.05741 A15 2.07482 0.00000 0.00000 0.00008 0.00008 2.07490 A16 2.07548 0.00001 0.00000 0.00025 0.00025 2.07572 A17 1.78173 0.00001 0.00000 -0.00049 -0.00049 1.78124 A18 2.22094 0.00000 0.00000 -0.00112 -0.00112 2.21982 A19 1.58903 0.00001 0.00000 -0.00010 -0.00010 1.58893 A20 1.98040 -0.00001 0.00000 0.00023 0.00023 1.98063 A21 1.53147 0.00000 0.00000 0.00060 0.00060 1.53207 A22 1.49974 0.00000 0.00000 0.00025 0.00025 1.49999 A23 1.43687 0.00000 0.00000 -0.00033 -0.00033 1.43654 A24 2.13737 -0.00001 0.00000 -0.00110 -0.00110 2.13627 A25 0.75216 -0.00001 0.00000 -0.00089 -0.00089 0.75126 A26 1.78174 0.00001 0.00000 -0.00050 -0.00050 1.78124 A27 0.75215 -0.00001 0.00000 -0.00089 -0.00089 0.75126 A28 2.22094 0.00000 0.00000 -0.00113 -0.00113 2.21982 A29 1.53148 0.00000 0.00000 0.00060 0.00060 1.53207 A30 1.43685 0.00000 0.00000 -0.00032 -0.00032 1.43654 A31 1.58904 0.00001 0.00000 -0.00011 -0.00011 1.58893 A32 1.49974 0.00000 0.00000 0.00025 0.00025 1.49999 A33 2.13735 -0.00001 0.00000 -0.00108 -0.00108 2.13627 A34 2.07482 0.00000 0.00000 0.00009 0.00009 2.07491 A35 2.07548 0.00001 0.00000 0.00024 0.00024 2.07572 A36 1.98040 -0.00001 0.00000 0.00023 0.00023 1.98063 A37 2.10727 -0.00001 0.00000 0.00069 0.00069 2.10796 A38 2.05762 0.00000 0.00000 -0.00020 -0.00020 2.05741 A39 2.05762 0.00000 0.00000 -0.00021 -0.00021 2.05741 A40 1.78175 0.00001 0.00000 -0.00051 -0.00051 1.78124 A41 0.75216 -0.00001 0.00000 -0.00089 -0.00089 0.75126 A42 2.22096 0.00000 0.00000 -0.00114 -0.00114 2.21982 A43 1.53149 0.00000 0.00000 0.00058 0.00058 1.53208 A44 1.43681 0.00000 0.00000 -0.00028 -0.00028 1.43653 A45 1.58907 0.00001 0.00000 -0.00014 -0.00014 1.58893 A46 1.49972 0.00000 0.00000 0.00027 0.00027 1.49999 A47 2.13732 -0.00001 0.00000 -0.00106 -0.00106 2.13627 A48 2.07482 0.00000 0.00000 0.00009 0.00008 2.07491 A49 2.07548 0.00001 0.00000 0.00024 0.00024 2.07572 A50 1.98040 -0.00001 0.00000 0.00023 0.00023 1.98063 D1 -3.10420 0.00001 0.00000 -0.00050 -0.00050 -3.10470 D2 -0.33742 -0.00001 0.00000 0.00028 0.00028 -0.33714 D3 0.63932 0.00002 0.00000 -0.00157 -0.00157 0.63775 D4 -2.87709 0.00000 0.00000 -0.00078 -0.00078 -2.87787 D5 -1.18483 0.00002 0.00000 -0.00067 -0.00067 -1.18549 D6 1.58195 0.00000 0.00000 0.00012 0.00012 1.58207 D7 -1.16188 0.00001 0.00000 -0.00051 -0.00051 -1.16240 D8 1.60489 0.00000 0.00000 0.00027 0.00027 1.60516 D9 -1.60452 0.00002 0.00000 -0.00026 -0.00026 -1.60477 D10 1.16226 0.00000 0.00000 0.00053 0.00053 1.16279 D11 0.95156 0.00000 0.00000 -0.00032 -0.00032 0.95124 D12 3.10423 -0.00001 0.00000 0.00048 0.00048 3.10470 D13 -0.63931 -0.00002 0.00000 0.00156 0.00156 -0.63775 D14 1.18486 -0.00002 0.00000 0.00064 0.00064 1.18550 D15 1.16194 -0.00002 0.00000 0.00046 0.00046 1.16240 D16 1.60453 -0.00002 0.00000 0.00024 0.00024 1.60477 D17 0.33745 0.00001 0.00000 -0.00030 -0.00030 0.33714 D18 2.87710 0.00000 0.00000 0.00078 0.00078 2.87787 D19 -1.58192 0.00000 0.00000 -0.00014 -0.00014 -1.58207 D20 -1.60484 0.00000 0.00000 -0.00032 -0.00032 -1.60516 D21 -1.16225 0.00000 0.00000 -0.00054 -0.00054 -1.16279 D22 -0.95162 0.00000 0.00000 0.00038 0.00038 -0.95124 D23 1.18483 -0.00002 0.00000 0.00067 0.00067 1.18550 D24 -1.58196 0.00000 0.00000 -0.00011 -0.00011 -1.58207 D25 1.16191 -0.00001 0.00000 0.00049 0.00049 1.16240 D26 -1.60488 0.00000 0.00000 -0.00028 -0.00028 -1.60516 D27 1.60450 -0.00002 0.00000 0.00028 0.00028 1.60477 D28 -1.16229 0.00000 0.00000 -0.00050 -0.00050 -1.16279 D29 3.10420 -0.00001 0.00000 0.00050 0.00050 3.10470 D30 0.33742 0.00001 0.00000 -0.00028 -0.00028 0.33714 D31 -0.63932 -0.00002 0.00000 0.00157 0.00157 -0.63775 D32 2.87708 0.00000 0.00000 0.00080 0.00080 2.87788 D33 -1.18480 0.00002 0.00000 -0.00070 -0.00070 -1.18549 D34 -1.16185 0.00001 0.00000 -0.00055 -0.00055 -1.16240 D35 -1.60448 0.00002 0.00000 -0.00029 -0.00029 -1.60477 D36 -3.10418 0.00001 0.00000 -0.00052 -0.00052 -3.10470 D37 0.63933 0.00002 0.00000 -0.00158 -0.00158 0.63775 D38 1.58199 0.00000 0.00000 0.00008 0.00008 1.58207 D39 1.60493 0.00000 0.00000 0.00023 0.00023 1.60516 D40 1.16230 0.00000 0.00000 0.00049 0.00049 1.16279 D41 -0.33740 -0.00001 0.00000 0.00026 0.00026 -0.33714 D42 -2.87707 0.00000 0.00000 -0.00080 -0.00080 -2.87788 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003488 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-1.624313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990109 -1.208622 0.258487 2 6 0 -1.428118 0.000414 -0.270566 3 6 0 -0.989380 1.209184 0.258489 4 1 0 -1.322532 -2.126972 -0.196911 5 1 0 -1.811154 0.000531 -1.278747 6 1 0 -1.321248 2.127735 -0.196905 7 1 0 -0.837368 1.287774 1.320324 8 1 0 -0.838145 -1.287306 1.320321 9 6 0 0.990057 1.208587 -0.258449 10 6 0 1.428066 -0.000448 0.270605 11 6 0 0.989327 -1.209219 -0.258449 12 1 0 1.322480 2.126937 0.196946 13 1 0 1.811102 -0.000564 1.278786 14 1 0 1.321195 -2.127770 0.196947 15 1 0 0.837315 -1.287810 -1.320283 16 1 0 0.838091 1.287269 -1.320283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390509 0.000000 3 C 2.417806 1.390509 0.000000 4 H 1.077616 2.131277 3.383536 0.000000 5 H 2.121144 1.078492 2.121144 2.436265 0.000000 6 H 3.383536 2.131277 1.077617 4.254707 2.436265 7 H 2.717134 2.130073 1.075535 3.768006 3.059480 8 H 1.075535 2.130073 2.717135 1.800461 3.059480 9 C 3.167204 2.703220 2.045823 4.059286 3.216705 10 C 2.703221 2.907001 2.703220 3.508056 3.590687 11 C 2.045823 2.703220 3.167204 2.488122 3.216706 12 H 4.059287 3.508056 2.488122 5.024634 4.064349 13 H 3.216706 3.590687 3.216705 4.064351 4.434153 14 H 2.488122 3.508056 4.059286 2.672904 4.064351 15 H 2.416249 2.809557 3.473372 2.575091 2.945493 16 H 3.473371 2.809556 2.416251 4.193721 2.945492 6 7 8 9 10 6 H 0.000000 7 H 1.800461 0.000000 8 H 3.768006 2.575080 0.000000 9 C 2.488122 2.416252 3.473373 0.000000 10 C 3.508056 2.809558 2.809559 1.390509 0.000000 11 C 4.059287 3.473372 2.416250 2.417806 1.390509 12 H 2.672904 2.575095 4.193725 1.077616 2.131277 13 H 4.064350 2.945493 2.945495 2.121144 1.078492 14 H 5.024634 4.193722 2.575092 3.383536 2.131277 15 H 4.193724 4.051048 3.127291 2.717134 2.130073 16 H 2.575094 3.127294 4.051048 1.075535 2.130073 11 12 13 14 15 11 C 0.000000 12 H 3.383536 0.000000 13 H 2.121144 2.436266 0.000000 14 H 1.077616 4.254707 2.436265 0.000000 15 H 1.075535 3.768006 3.059480 1.800461 0.000000 16 H 2.717134 1.800461 3.059480 3.768005 2.575079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990979 1.208903 -0.253591 2 6 0 -1.426742 0.000000 0.277613 3 6 0 -0.990979 -1.208903 -0.253593 4 1 0 -1.320878 2.127353 0.203435 5 1 0 -1.804810 -0.000001 1.287668 6 1 0 -1.320879 -2.127354 0.203432 7 1 0 -0.844221 -1.287539 -1.316163 8 1 0 -0.844221 1.287541 -1.316161 9 6 0 0.990979 -1.208903 0.253593 10 6 0 1.426743 0.000000 -0.277613 11 6 0 0.990979 1.208903 0.253591 12 1 0 1.320878 -2.127354 -0.203432 13 1 0 1.804810 -0.000001 -1.287668 14 1 0 1.320878 2.127353 -0.203435 15 1 0 0.844220 1.287540 1.316161 16 1 0 0.844220 -1.287539 1.316162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740306 3.9515702 2.4348865 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6264192437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.893135979 A.U. after 8 cycles Convg = 0.2983D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003289 0.000001439 0.000003972 2 6 -0.000011189 -0.000000159 -0.000005112 3 6 -0.000003225 -0.000001292 0.000003950 4 1 -0.000004146 -0.000001002 0.000000350 5 1 0.000000489 0.000000025 0.000001547 6 1 -0.000004108 0.000000985 0.000000361 7 1 -0.000003589 0.000000588 0.000001735 8 1 -0.000003646 -0.000000577 0.000001848 9 6 0.000003152 -0.000001275 -0.000003888 10 6 0.000011131 -0.000000087 0.000005152 11 6 0.000003194 0.000001337 -0.000003914 12 1 0.000004140 0.000000975 -0.000000352 13 1 -0.000000451 0.000000027 -0.000001548 14 1 0.000004168 -0.000000995 -0.000000353 15 1 0.000003717 -0.000000595 -0.000001935 16 1 0.000003652 0.000000605 -0.000001813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011189 RMS 0.000003411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003878 RMS 0.000001456 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04787 0.00600 0.00704 0.00744 0.00815 Eigenvalues --- 0.01614 0.01693 0.01824 0.01940 0.02135 Eigenvalues --- 0.02433 0.02552 0.02604 0.02642 0.02816 Eigenvalues --- 0.04714 0.06515 0.07320 0.08268 0.08740 Eigenvalues --- 0.09904 0.10047 0.10445 0.10570 0.12569 Eigenvalues --- 0.13012 0.13618 0.15640 0.29241 0.29421 Eigenvalues --- 0.31244 0.32305 0.32505 0.33483 0.34415 Eigenvalues --- 0.36516 0.37269 0.39385 0.39664 0.45148 Eigenvalues --- 0.53029 0.55531 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R5 R15 1 0.35292 -0.35291 0.19582 0.19580 -0.19574 R12 D12 D29 D1 D36 1 -0.19572 0.13373 0.13371 0.13368 0.13367 RFO step: Lambda0=2.545533229D-14 Lambda=-1.17852299D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R2 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R3 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 R4 3.86605 0.00000 0.00000 0.00039 0.00039 3.86644 R5 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R6 4.56605 0.00000 0.00000 0.00032 0.00032 4.56637 R7 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R8 2.03805 0.00000 0.00000 0.00000 0.00000 2.03805 R9 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R10 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 R11 3.86605 0.00000 0.00000 0.00039 0.00039 3.86644 R12 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R13 4.56605 0.00000 0.00000 0.00032 0.00032 4.56637 R14 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R15 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R16 4.56605 0.00000 0.00000 0.00032 0.00032 4.56637 R17 4.56605 0.00000 0.00000 0.00032 0.00032 4.56637 R18 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R19 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R20 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 R21 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R22 2.03805 0.00000 0.00000 0.00000 0.00000 2.03805 R23 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R24 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 A1 2.07490 0.00000 0.00000 0.00000 0.00000 2.07491 A2 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A3 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A4 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21975 A5 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A6 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 A7 1.53208 0.00000 0.00000 0.00003 0.00003 1.53210 A8 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A9 1.43654 0.00000 0.00000 0.00001 0.00001 1.43655 A10 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A11 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A12 2.10796 0.00000 0.00000 0.00001 0.00001 2.10797 A13 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A14 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A15 2.07490 0.00000 0.00000 0.00000 0.00000 2.07491 A16 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A17 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A18 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21975 A19 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A20 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 A21 1.53207 0.00000 0.00000 0.00003 0.00003 1.53210 A22 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A23 1.43654 0.00000 0.00000 0.00001 0.00001 1.43655 A24 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A25 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A26 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A27 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A28 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21975 A29 1.53207 0.00000 0.00000 0.00003 0.00003 1.53210 A30 1.43654 0.00000 0.00000 0.00001 0.00001 1.43655 A31 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A32 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A33 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A34 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A35 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A36 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 A37 2.10796 0.00000 0.00000 0.00001 0.00001 2.10797 A38 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A39 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A40 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A41 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A42 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21975 A43 1.53208 0.00000 0.00000 0.00003 0.00003 1.53210 A44 1.43653 0.00000 0.00000 0.00001 0.00001 1.43655 A45 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A46 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A47 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A48 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A49 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A50 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 D1 -3.10470 0.00000 0.00000 -0.00006 -0.00006 -3.10476 D2 -0.33714 0.00000 0.00000 0.00002 0.00002 -0.33712 D3 0.63775 0.00000 0.00000 -0.00010 -0.00010 0.63765 D4 -2.87787 0.00000 0.00000 -0.00002 -0.00002 -2.87790 D5 -1.18549 0.00000 0.00000 -0.00006 -0.00006 -1.18555 D6 1.58207 0.00000 0.00000 0.00002 0.00002 1.58208 D7 -1.16240 0.00000 0.00000 -0.00007 -0.00007 -1.16247 D8 1.60516 0.00000 0.00000 0.00001 0.00001 1.60517 D9 -1.60477 0.00000 0.00000 -0.00002 -0.00002 -1.60480 D10 1.16279 0.00000 0.00000 0.00005 0.00005 1.16284 D11 0.95124 0.00000 0.00000 0.00002 0.00002 0.95126 D12 3.10470 0.00000 0.00000 0.00005 0.00005 3.10476 D13 -0.63775 0.00000 0.00000 0.00010 0.00010 -0.63765 D14 1.18550 0.00000 0.00000 0.00006 0.00006 1.18555 D15 1.16240 0.00000 0.00000 0.00007 0.00007 1.16247 D16 1.60477 0.00000 0.00000 0.00002 0.00002 1.60480 D17 0.33714 0.00000 0.00000 -0.00002 -0.00002 0.33712 D18 2.87787 0.00000 0.00000 0.00002 0.00002 2.87790 D19 -1.58207 0.00000 0.00000 -0.00002 -0.00002 -1.58208 D20 -1.60516 0.00000 0.00000 -0.00001 -0.00001 -1.60517 D21 -1.16279 0.00000 0.00000 -0.00005 -0.00005 -1.16284 D22 -0.95124 0.00000 0.00000 -0.00001 -0.00001 -0.95126 D23 1.18550 0.00000 0.00000 0.00006 0.00006 1.18555 D24 -1.58207 0.00000 0.00000 -0.00002 -0.00002 -1.58208 D25 1.16240 0.00000 0.00000 0.00007 0.00007 1.16247 D26 -1.60516 0.00000 0.00000 -0.00001 -0.00001 -1.60517 D27 1.60477 0.00000 0.00000 0.00002 0.00002 1.60480 D28 -1.16279 0.00000 0.00000 -0.00005 -0.00005 -1.16284 D29 3.10470 0.00000 0.00000 0.00005 0.00005 3.10476 D30 0.33714 0.00000 0.00000 -0.00002 -0.00002 0.33712 D31 -0.63775 0.00000 0.00000 0.00010 0.00010 -0.63765 D32 2.87788 0.00000 0.00000 0.00002 0.00002 2.87790 D33 -1.18549 0.00000 0.00000 -0.00006 -0.00006 -1.18555 D34 -1.16240 0.00000 0.00000 -0.00007 -0.00007 -1.16247 D35 -1.60477 0.00000 0.00000 -0.00002 -0.00002 -1.60480 D36 -3.10470 0.00000 0.00000 -0.00006 -0.00006 -3.10476 D37 0.63775 0.00000 0.00000 -0.00010 -0.00010 0.63765 D38 1.58207 0.00000 0.00000 0.00002 0.00002 1.58208 D39 1.60516 0.00000 0.00000 0.00001 0.00001 1.60517 D40 1.16279 0.00000 0.00000 0.00005 0.00005 1.16284 D41 -0.33714 0.00000 0.00000 0.00002 0.00002 -0.33712 D42 -2.87788 0.00000 0.00000 -0.00002 -0.00002 -2.87790 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-5.892603D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0755 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0458 -DE/DX = 0.0 ! ! R5 R(1,14) 2.4881 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4162 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3905 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0785 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0776 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0755 -DE/DX = 0.0 ! ! R11 R(3,9) 2.0458 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4881 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4163 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4881 -DE/DX = 0.0 ! ! R15 R(6,9) 2.4881 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4163 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4163 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3905 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0776 -DE/DX = 0.0 ! ! R20 R(9,16) 1.0755 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3905 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0785 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0776 -DE/DX = 0.0 ! ! R24 R(11,15) 1.0755 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8833 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.9302 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0575 -DE/DX = 0.0 ! ! A4 A(2,1,14) 127.1861 -DE/DX = 0.0 ! ! A5 A(2,1,15) 91.0389 -DE/DX = 0.0 ! ! A6 A(4,1,8) 113.4815 -DE/DX = 0.0 ! ! A7 A(4,1,14) 87.7815 -DE/DX = 0.0 ! ! A8 A(4,1,15) 85.9431 -DE/DX = 0.0 ! ! A9 A(8,1,14) 82.3074 -DE/DX = 0.0 ! ! A10 A(8,1,15) 122.3993 -DE/DX = 0.0 ! ! A11 A(14,1,15) 43.0442 -DE/DX = 0.0 ! ! A12 A(1,2,3) 120.777 -DE/DX = 0.0 ! ! A13 A(1,2,5) 117.8811 -DE/DX = 0.0 ! ! A14 A(3,2,5) 117.8811 -DE/DX = 0.0 ! ! A15 A(2,3,6) 118.8833 -DE/DX = 0.0 ! ! A16 A(2,3,7) 118.9302 -DE/DX = 0.0 ! ! A17 A(2,3,9) 102.0575 -DE/DX = 0.0 ! ! A18 A(2,3,12) 127.186 -DE/DX = 0.0 ! ! A19 A(2,3,16) 91.0388 -DE/DX = 0.0 ! ! A20 A(6,3,7) 113.4815 -DE/DX = 0.0 ! ! A21 A(6,3,12) 87.7814 -DE/DX = 0.0 ! ! A22 A(6,3,16) 85.9431 -DE/DX = 0.0 ! ! A23 A(7,3,12) 82.3075 -DE/DX = 0.0 ! ! A24 A(7,3,16) 122.3993 -DE/DX = 0.0 ! ! A25 A(12,3,16) 43.0442 -DE/DX = 0.0 ! ! A26 A(3,9,10) 102.0575 -DE/DX = 0.0 ! ! A27 A(6,9,7) 43.0442 -DE/DX = 0.0 ! ! A28 A(6,9,10) 127.1861 -DE/DX = 0.0 ! ! A29 A(6,9,12) 87.7814 -DE/DX = 0.0 ! ! A30 A(6,9,16) 82.3075 -DE/DX = 0.0 ! ! A31 A(7,9,10) 91.0388 -DE/DX = 0.0 ! ! A32 A(7,9,12) 85.9431 -DE/DX = 0.0 ! ! A33 A(7,9,16) 122.3993 -DE/DX = 0.0 ! ! A34 A(10,9,12) 118.8833 -DE/DX = 0.0 ! ! A35 A(10,9,16) 118.9302 -DE/DX = 0.0 ! ! A36 A(12,9,16) 113.4815 -DE/DX = 0.0 ! ! A37 A(9,10,11) 120.777 -DE/DX = 0.0 ! ! A38 A(9,10,13) 117.8811 -DE/DX = 0.0 ! ! A39 A(11,10,13) 117.8811 -DE/DX = 0.0 ! ! A40 A(1,11,10) 102.0575 -DE/DX = 0.0 ! ! A41 A(4,11,8) 43.0442 -DE/DX = 0.0 ! ! A42 A(4,11,10) 127.1861 -DE/DX = 0.0 ! ! A43 A(4,11,14) 87.7814 -DE/DX = 0.0 ! ! A44 A(4,11,15) 82.3073 -DE/DX = 0.0 ! ! A45 A(8,11,10) 91.0389 -DE/DX = 0.0 ! ! A46 A(8,11,14) 85.9431 -DE/DX = 0.0 ! ! A47 A(8,11,15) 122.3992 -DE/DX = 0.0 ! ! A48 A(10,11,14) 118.8833 -DE/DX = 0.0 ! ! A49 A(10,11,15) 118.9302 -DE/DX = 0.0 ! ! A50 A(14,11,15) 113.4815 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.8863 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -19.3167 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 36.5403 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -164.8901 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -67.9238 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 90.6458 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -66.6006 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) 91.969 -DE/DX = 0.0 ! ! D9 D(15,1,2,3) -91.9467 -DE/DX = 0.0 ! ! D10 D(15,1,2,5) 66.6229 -DE/DX = 0.0 ! ! D11 D(2,1,11,10) 54.502 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 177.8864 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -36.5403 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 67.9239 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 66.6007 -DE/DX = 0.0 ! ! D16 D(1,2,3,16) 91.9467 -DE/DX = 0.0 ! ! D17 D(5,2,3,6) 19.3168 -DE/DX = 0.0 ! ! D18 D(5,2,3,7) 164.8901 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) -90.6457 -DE/DX = 0.0 ! ! D20 D(5,2,3,12) -91.9689 -DE/DX = 0.0 ! ! D21 D(5,2,3,16) -66.6228 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) -54.5022 -DE/DX = 0.0 ! ! D23 D(3,9,10,11) 67.9239 -DE/DX = 0.0 ! ! D24 D(3,9,10,13) -90.6457 -DE/DX = 0.0 ! ! D25 D(6,9,10,11) 66.6007 -DE/DX = 0.0 ! ! D26 D(6,9,10,13) -91.9689 -DE/DX = 0.0 ! ! D27 D(7,9,10,11) 91.9467 -DE/DX = 0.0 ! ! D28 D(7,9,10,13) -66.6228 -DE/DX = 0.0 ! ! D29 D(12,9,10,11) 177.8864 -DE/DX = 0.0 ! ! D30 D(12,9,10,13) 19.3168 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -36.5403 -DE/DX = 0.0 ! ! D32 D(16,9,10,13) 164.8901 -DE/DX = 0.0 ! ! D33 D(9,10,11,1) -67.9238 -DE/DX = 0.0 ! ! D34 D(9,10,11,4) -66.6005 -DE/DX = 0.0 ! ! D35 D(9,10,11,8) -91.9467 -DE/DX = 0.0 ! ! D36 D(9,10,11,14) -177.8863 -DE/DX = 0.0 ! ! D37 D(9,10,11,15) 36.5403 -DE/DX = 0.0 ! ! D38 D(13,10,11,1) 90.6457 -DE/DX = 0.0 ! ! D39 D(13,10,11,4) 91.969 -DE/DX = 0.0 ! ! D40 D(13,10,11,8) 66.6229 -DE/DX = 0.0 ! ! D41 D(13,10,11,14) -19.3167 -DE/DX = 0.0 ! ! D42 D(13,10,11,15) -164.8901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990109 -1.208622 0.258487 2 6 0 -1.428118 0.000414 -0.270566 3 6 0 -0.989380 1.209184 0.258489 4 1 0 -1.322532 -2.126972 -0.196911 5 1 0 -1.811154 0.000531 -1.278747 6 1 0 -1.321248 2.127735 -0.196905 7 1 0 -0.837368 1.287774 1.320324 8 1 0 -0.838145 -1.287306 1.320321 9 6 0 0.990057 1.208587 -0.258449 10 6 0 1.428066 -0.000448 0.270605 11 6 0 0.989327 -1.209219 -0.258449 12 1 0 1.322480 2.126937 0.196946 13 1 0 1.811102 -0.000564 1.278786 14 1 0 1.321195 -2.127770 0.196947 15 1 0 0.837315 -1.287810 -1.320283 16 1 0 0.838091 1.287269 -1.320283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390509 0.000000 3 C 2.417806 1.390509 0.000000 4 H 1.077616 2.131277 3.383536 0.000000 5 H 2.121144 1.078492 2.121144 2.436265 0.000000 6 H 3.383536 2.131277 1.077617 4.254707 2.436265 7 H 2.717134 2.130073 1.075535 3.768006 3.059480 8 H 1.075535 2.130073 2.717135 1.800461 3.059480 9 C 3.167204 2.703220 2.045823 4.059286 3.216705 10 C 2.703221 2.907001 2.703220 3.508056 3.590687 11 C 2.045823 2.703220 3.167204 2.488122 3.216706 12 H 4.059287 3.508056 2.488122 5.024634 4.064349 13 H 3.216706 3.590687 3.216705 4.064351 4.434153 14 H 2.488122 3.508056 4.059286 2.672904 4.064351 15 H 2.416249 2.809557 3.473372 2.575091 2.945493 16 H 3.473371 2.809556 2.416251 4.193721 2.945492 6 7 8 9 10 6 H 0.000000 7 H 1.800461 0.000000 8 H 3.768006 2.575080 0.000000 9 C 2.488122 2.416252 3.473373 0.000000 10 C 3.508056 2.809558 2.809559 1.390509 0.000000 11 C 4.059287 3.473372 2.416250 2.417806 1.390509 12 H 2.672904 2.575095 4.193725 1.077616 2.131277 13 H 4.064350 2.945493 2.945495 2.121144 1.078492 14 H 5.024634 4.193722 2.575092 3.383536 2.131277 15 H 4.193724 4.051048 3.127291 2.717134 2.130073 16 H 2.575094 3.127294 4.051048 1.075535 2.130073 11 12 13 14 15 11 C 0.000000 12 H 3.383536 0.000000 13 H 2.121144 2.436266 0.000000 14 H 1.077616 4.254707 2.436265 0.000000 15 H 1.075535 3.768006 3.059480 1.800461 0.000000 16 H 2.717134 1.800461 3.059480 3.768005 2.575079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990979 1.208903 -0.253591 2 6 0 -1.426742 0.000000 0.277613 3 6 0 -0.990979 -1.208903 -0.253593 4 1 0 -1.320878 2.127353 0.203435 5 1 0 -1.804810 -0.000001 1.287668 6 1 0 -1.320879 -2.127354 0.203432 7 1 0 -0.844221 -1.287539 -1.316163 8 1 0 -0.844221 1.287541 -1.316161 9 6 0 0.990979 -1.208903 0.253593 10 6 0 1.426743 0.000000 -0.277613 11 6 0 0.990979 1.208903 0.253591 12 1 0 1.320878 -2.127354 -0.203432 13 1 0 1.804810 -0.000001 -1.287668 14 1 0 1.320878 2.127353 -0.203435 15 1 0 0.844220 1.287540 1.316161 16 1 0 0.844220 -1.287539 1.316162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740306 3.9515702 2.4348865 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22839 -11.22837 -11.22829 -11.22827 -11.20802 Alpha occ. eigenvalues -- -11.20801 -1.09317 -1.02958 -0.94949 -0.87055 Alpha occ. eigenvalues -- -0.76313 -0.74586 -0.64782 -0.62730 -0.60292 Alpha occ. eigenvalues -- -0.56980 -0.52894 -0.50856 -0.50496 -0.50254 Alpha occ. eigenvalues -- -0.47997 -0.33083 -0.28027 Alpha virt. eigenvalues -- 0.14103 0.19363 0.25706 0.25828 0.27684 Alpha virt. eigenvalues -- 0.29586 0.30688 0.31795 0.34132 0.34491 Alpha virt. eigenvalues -- 0.35516 0.35860 0.38253 0.47189 0.49190 Alpha virt. eigenvalues -- 0.53408 0.53829 0.69860 0.70577 0.71556 Alpha virt. eigenvalues -- 0.72274 0.79420 0.80927 0.83485 0.85095 Alpha virt. eigenvalues -- 0.85372 0.90481 0.92510 0.96050 1.02707 Alpha virt. eigenvalues -- 1.05996 1.07544 1.09127 1.12136 1.14677 Alpha virt. eigenvalues -- 1.15269 1.15849 1.17316 1.21643 1.21930 Alpha virt. eigenvalues -- 1.22918 1.23439 1.25554 1.32544 1.40413 Alpha virt. eigenvalues -- 1.44061 1.46940 1.47977 1.61420 1.65306 Alpha virt. eigenvalues -- 1.67378 1.82685 1.82767 1.85278 2.02592 Alpha virt. eigenvalues -- 2.03422 2.04690 2.07938 2.08870 2.19861 Alpha virt. eigenvalues -- 2.30253 2.34423 2.34467 2.39999 2.40832 Alpha virt. eigenvalues -- 2.41049 2.54734 2.59578 2.59807 2.61031 Alpha virt. eigenvalues -- 2.62276 2.63939 2.66757 2.84886 2.88437 Alpha virt. eigenvalues -- 2.93495 2.94515 3.13944 3.17572 3.22648 Alpha virt. eigenvalues -- 3.25575 4.59419 4.69754 4.71038 4.83948 Alpha virt. eigenvalues -- 4.84248 4.93649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140896 0.535383 -0.063498 0.391732 -0.043923 0.003984 2 C 0.535383 4.951405 0.535383 -0.036476 0.403852 -0.036476 3 C -0.063498 0.535383 5.140895 0.003984 -0.043923 0.391732 4 H 0.391732 -0.036476 0.003984 0.502173 -0.003913 -0.000120 5 H -0.043923 0.403852 -0.043923 -0.003913 0.521030 -0.003913 6 H 0.003984 -0.036476 0.391732 -0.000120 -0.003913 0.502173 7 H -0.001990 -0.039209 0.400331 -0.000092 0.003475 -0.029043 8 H 0.400331 -0.039209 -0.001990 -0.029043 0.003475 -0.000092 9 C -0.026152 -0.046791 0.137803 0.000353 -0.000460 -0.011114 10 C -0.046791 -0.055721 -0.046791 0.001594 -0.000128 0.001594 11 C 0.137803 -0.046791 -0.026152 -0.011114 -0.000460 0.000353 12 H 0.000353 0.001594 -0.011114 0.000000 -0.000034 -0.000646 13 H -0.000460 -0.000128 -0.000460 -0.000034 0.000014 -0.000034 14 H -0.011114 0.001594 0.000353 -0.000646 -0.000034 0.000000 15 H -0.023044 -0.007287 0.000762 -0.001011 0.000626 -0.000032 16 H 0.000762 -0.007287 -0.023044 -0.000032 0.000626 -0.001011 7 8 9 10 11 12 1 C -0.001990 0.400331 -0.026152 -0.046791 0.137803 0.000353 2 C -0.039209 -0.039209 -0.046791 -0.055721 -0.046791 0.001594 3 C 0.400331 -0.001990 0.137803 -0.046791 -0.026152 -0.011114 4 H -0.000092 -0.029043 0.000353 0.001594 -0.011114 0.000000 5 H 0.003475 0.003475 -0.000460 -0.000128 -0.000460 -0.000034 6 H -0.029043 -0.000092 -0.011114 0.001594 0.000353 -0.000646 7 H 0.506181 0.002189 -0.023044 -0.007287 0.000762 -0.001011 8 H 0.002189 0.506181 0.000762 -0.007287 -0.023044 -0.000032 9 C -0.023044 0.000762 5.140895 0.535383 -0.063498 0.391732 10 C -0.007287 -0.007287 0.535383 4.951405 0.535383 -0.036476 11 C 0.000762 -0.023044 -0.063498 0.535383 5.140895 0.003984 12 H -0.001011 -0.000032 0.391732 -0.036476 0.003984 0.502173 13 H 0.000626 0.000626 -0.043923 0.403852 -0.043923 -0.003913 14 H -0.000032 -0.001011 0.003984 -0.036476 0.391732 -0.000120 15 H 0.000003 0.001442 -0.001990 -0.039209 0.400331 -0.000092 16 H 0.001442 0.000003 0.400331 -0.039209 -0.001990 -0.029043 13 14 15 16 1 C -0.000460 -0.011114 -0.023044 0.000762 2 C -0.000128 0.001594 -0.007287 -0.007287 3 C -0.000460 0.000353 0.000762 -0.023044 4 H -0.000034 -0.000646 -0.001011 -0.000032 5 H 0.000014 -0.000034 0.000626 0.000626 6 H -0.000034 0.000000 -0.000032 -0.001011 7 H 0.000626 -0.000032 0.000003 0.001442 8 H 0.000626 -0.001011 0.001442 0.000003 9 C -0.043923 0.003984 -0.001990 0.400331 10 C 0.403852 -0.036476 -0.039209 -0.039209 11 C -0.043923 0.391732 0.400331 -0.001990 12 H -0.003913 -0.000120 -0.000092 -0.029043 13 H 0.521030 -0.003913 0.003475 0.003475 14 H -0.003913 0.502173 -0.029043 -0.000092 15 H 0.003475 -0.029043 0.506181 0.002189 16 H 0.003475 -0.000092 0.002189 0.506181 Mulliken atomic charges: 1 1 C -0.394271 2 C -0.113836 3 C -0.394271 4 H 0.182645 5 H 0.163691 6 H 0.182645 7 H 0.186699 8 H 0.186699 9 C -0.394271 10 C -0.113836 11 C -0.394271 12 H 0.182645 13 H 0.163691 14 H 0.182645 15 H 0.186699 16 H 0.186699 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024928 2 C 0.049855 3 C -0.024927 9 C -0.024927 10 C 0.049855 11 C -0.024927 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 575.3514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6052 YY= -35.5513 ZZ= -36.5381 XY= 0.0000 XZ= -1.8786 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0403 YY= 3.0136 ZZ= 2.0268 XY= 0.0000 XZ= -1.8786 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.9322 YYYY= -313.1000 ZZZZ= -89.3337 XXXY= 0.0000 XXXZ= -12.0878 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.1087 ZZZY= 0.0000 XXYY= -113.2838 XXZZ= -75.0523 YYZZ= -69.5884 XXYZ= 0.0000 YYXZ= -3.8590 ZZXY= 0.0000 N-N= 2.306264192437D+02 E-N=-1.003079563850D+03 KE= 2.327705554048D+02 1|1|UNPC-CHWS-LAP69|FTS|RHF|6-31G(d)|C6H10|MTS110|26-Oct-2012|0||# opt =(calcfc,ts,noeigen) freq rhf/6-31g(d)||MS_chair_ts_OPT_HF6-31Gd||0,1| C,-0.9901093257,-1.208621947,0.2584865334|C,-1.4281179128,0.0004140339 ,-0.2705657713|C,-0.9893795259,1.2091840933,0.2584893163|H,-1.32253182 62,-2.1269715099,-0.1969106443|H,-1.8111538279,0.0005306273,-1.2787467 444|H,-1.3212484803,2.1277351841,-0.1969052549|H,-0.8373679522,1.28777 37581,1.3203236751|H,-0.8381453009,-1.2873061448,1.3203205557|C,0.9900 565999,1.2085870033,-0.2584487322|C,1.4280658173,-0.0004480916,0.27060 49503|C,0.9893273964,-1.2092187363,-0.258448696|H,1.3224795089,2.12693 74559,0.1969464106|H,1.8111017278,-0.0005638067,1.2787858969|H,1.32119 54427,-2.1277695244,0.1969470267|H,0.8373147266,-1.2878096818,-1.32028 25419|H,0.8380914124,1.2872691965,-1.32028277||Version=EM64W-G09RevC.0 1|State=1-A|HF=-232.893136|RMSD=2.983e-009|RMSF=3.411e-006|Dipole=-0.0 000004,0.0000003,-0.0000001|Quadrupole=-3.7334931,2.2405333,1.4929599, 0.0018016,1.4225308,-0.0004288|PG=C01 [X(C6H10)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 16:00:07 2012. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Activation Energies\MS_chair_ts_OPT_HF6-31Gd.chk ------------------------ MS_chair_ts_OPT_HF6-31Gd ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9901093257,-1.208621947,0.2584865334 C,0,-1.4281179128,0.0004140339,-0.2705657713 C,0,-0.9893795259,1.2091840933,0.2584893163 H,0,-1.3225318262,-2.1269715099,-0.1969106443 H,0,-1.8111538279,0.0005306273,-1.2787467444 H,0,-1.3212484803,2.1277351841,-0.1969052549 H,0,-0.8373679522,1.2877737581,1.3203236751 H,0,-0.8381453009,-1.2873061448,1.3203205557 C,0,0.9900565999,1.2085870033,-0.2584487322 C,0,1.4280658173,-0.0004480916,0.2706049503 C,0,0.9893273964,-1.2092187363,-0.258448696 H,0,1.3224795089,2.1269374559,0.1969464106 H,0,1.8111017278,-0.0005638067,1.2787858969 H,0,1.3211954427,-2.1277695244,0.1969470267 H,0,0.8373147266,-1.2878096818,-1.3202825419 H,0,0.8380914124,1.2872691965,-1.32028277 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0776 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0458 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.4881 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4162 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3905 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0785 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0776 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0755 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.0458 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4881 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4163 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4881 calculate D2E/DX2 analytically ! ! R15 R(6,9) 2.4881 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4163 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4163 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3905 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0776 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.0755 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3905 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0785 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0776 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.0755 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8833 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.9302 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0575 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 127.1861 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 91.0389 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 113.4815 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 87.7815 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 85.9431 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 82.3074 calculate D2E/DX2 analytically ! ! A10 A(8,1,15) 122.3993 calculate D2E/DX2 analytically ! ! A11 A(14,1,15) 43.0442 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 120.777 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 117.8811 calculate D2E/DX2 analytically ! ! A14 A(3,2,5) 117.8811 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 118.8833 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 118.9302 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 102.0575 calculate D2E/DX2 analytically ! ! A18 A(2,3,12) 127.186 calculate D2E/DX2 analytically ! ! A19 A(2,3,16) 91.0388 calculate D2E/DX2 analytically ! ! A20 A(6,3,7) 113.4815 calculate D2E/DX2 analytically ! ! A21 A(6,3,12) 87.7814 calculate D2E/DX2 analytically ! ! A22 A(6,3,16) 85.9431 calculate D2E/DX2 analytically ! ! A23 A(7,3,12) 82.3075 calculate D2E/DX2 analytically ! ! A24 A(7,3,16) 122.3993 calculate D2E/DX2 analytically ! ! A25 A(12,3,16) 43.0442 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 102.0575 calculate D2E/DX2 analytically ! ! A27 A(6,9,7) 43.0442 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 127.1861 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 87.7814 calculate D2E/DX2 analytically ! ! A30 A(6,9,16) 82.3075 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 91.0388 calculate D2E/DX2 analytically ! ! A32 A(7,9,12) 85.9431 calculate D2E/DX2 analytically ! ! A33 A(7,9,16) 122.3993 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 118.8833 calculate D2E/DX2 analytically ! ! A35 A(10,9,16) 118.9302 calculate D2E/DX2 analytically ! ! A36 A(12,9,16) 113.4815 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 120.777 calculate D2E/DX2 analytically ! ! A38 A(9,10,13) 117.8811 calculate D2E/DX2 analytically ! ! A39 A(11,10,13) 117.8811 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 102.0575 calculate D2E/DX2 analytically ! ! A41 A(4,11,8) 43.0442 calculate D2E/DX2 analytically ! ! A42 A(4,11,10) 127.1861 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 87.7814 calculate D2E/DX2 analytically ! ! A44 A(4,11,15) 82.3073 calculate D2E/DX2 analytically ! ! A45 A(8,11,10) 91.0389 calculate D2E/DX2 analytically ! ! A46 A(8,11,14) 85.9431 calculate D2E/DX2 analytically ! ! A47 A(8,11,15) 122.3992 calculate D2E/DX2 analytically ! ! A48 A(10,11,14) 118.8833 calculate D2E/DX2 analytically ! ! A49 A(10,11,15) 118.9302 calculate D2E/DX2 analytically ! ! A50 A(14,11,15) 113.4815 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.8863 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -19.3167 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 36.5403 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -164.8901 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -67.9238 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) 90.6458 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -66.6006 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) 91.969 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,3) -91.9467 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,5) 66.6229 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,10) 54.502 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 177.8864 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -36.5403 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 67.9239 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) 66.6007 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,16) 91.9467 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,6) 19.3168 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,7) 164.8901 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,9) -90.6457 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,12) -91.9689 calculate D2E/DX2 analytically ! ! D21 D(5,2,3,16) -66.6228 calculate D2E/DX2 analytically ! ! D22 D(2,3,9,10) -54.5022 calculate D2E/DX2 analytically ! ! D23 D(3,9,10,11) 67.9239 calculate D2E/DX2 analytically ! ! D24 D(3,9,10,13) -90.6457 calculate D2E/DX2 analytically ! ! D25 D(6,9,10,11) 66.6007 calculate D2E/DX2 analytically ! ! D26 D(6,9,10,13) -91.9689 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,11) 91.9467 calculate D2E/DX2 analytically ! ! D28 D(7,9,10,13) -66.6228 calculate D2E/DX2 analytically ! ! D29 D(12,9,10,11) 177.8864 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,13) 19.3168 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,11) -36.5403 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,13) 164.8901 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,1) -67.9238 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,4) -66.6005 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,8) -91.9467 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,14) -177.8863 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,15) 36.5403 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,1) 90.6457 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,4) 91.969 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,8) 66.6229 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,14) -19.3167 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,15) -164.8901 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 -0.990109 -1.208622 0.258487 2 6 0 -1.428118 0.000414 -0.270566 3 6 0 -0.989380 1.209184 0.258489 4 1 0 -1.322532 -2.126972 -0.196911 5 1 0 -1.811154 0.000531 -1.278747 6 1 0 -1.321248 2.127735 -0.196905 7 1 0 -0.837368 1.287774 1.320324 8 1 0 -0.838145 -1.287306 1.320321 9 6 0 0.990057 1.208587 -0.258449 10 6 0 1.428066 -0.000448 0.270605 11 6 0 0.989327 -1.209219 -0.258449 12 1 0 1.322480 2.126937 0.196946 13 1 0 1.811102 -0.000564 1.278786 14 1 0 1.321195 -2.127770 0.196947 15 1 0 0.837315 -1.287810 -1.320283 16 1 0 0.838091 1.287269 -1.320283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390509 0.000000 3 C 2.417806 1.390509 0.000000 4 H 1.077616 2.131277 3.383536 0.000000 5 H 2.121144 1.078492 2.121144 2.436265 0.000000 6 H 3.383536 2.131277 1.077617 4.254707 2.436265 7 H 2.717134 2.130073 1.075535 3.768006 3.059480 8 H 1.075535 2.130073 2.717135 1.800461 3.059480 9 C 3.167204 2.703220 2.045823 4.059286 3.216705 10 C 2.703221 2.907001 2.703220 3.508056 3.590687 11 C 2.045823 2.703220 3.167204 2.488122 3.216706 12 H 4.059287 3.508056 2.488122 5.024634 4.064349 13 H 3.216706 3.590687 3.216705 4.064351 4.434153 14 H 2.488122 3.508056 4.059286 2.672904 4.064351 15 H 2.416249 2.809557 3.473372 2.575091 2.945493 16 H 3.473371 2.809556 2.416251 4.193721 2.945492 6 7 8 9 10 6 H 0.000000 7 H 1.800461 0.000000 8 H 3.768006 2.575080 0.000000 9 C 2.488122 2.416252 3.473373 0.000000 10 C 3.508056 2.809558 2.809559 1.390509 0.000000 11 C 4.059287 3.473372 2.416250 2.417806 1.390509 12 H 2.672904 2.575095 4.193725 1.077616 2.131277 13 H 4.064350 2.945493 2.945495 2.121144 1.078492 14 H 5.024634 4.193722 2.575092 3.383536 2.131277 15 H 4.193724 4.051048 3.127291 2.717134 2.130073 16 H 2.575094 3.127294 4.051048 1.075535 2.130073 11 12 13 14 15 11 C 0.000000 12 H 3.383536 0.000000 13 H 2.121144 2.436266 0.000000 14 H 1.077616 4.254707 2.436265 0.000000 15 H 1.075535 3.768006 3.059480 1.800461 0.000000 16 H 2.717134 1.800461 3.059480 3.768005 2.575079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990979 1.208903 -0.253591 2 6 0 -1.426742 0.000000 0.277613 3 6 0 -0.990979 -1.208903 -0.253593 4 1 0 -1.320878 2.127353 0.203435 5 1 0 -1.804810 -0.000001 1.287668 6 1 0 -1.320879 -2.127354 0.203432 7 1 0 -0.844221 -1.287539 -1.316163 8 1 0 -0.844221 1.287541 -1.316161 9 6 0 0.990979 -1.208903 0.253593 10 6 0 1.426743 0.000000 -0.277613 11 6 0 0.990979 1.208903 0.253591 12 1 0 1.320878 -2.127354 -0.203432 13 1 0 1.804810 -0.000001 -1.287668 14 1 0 1.320878 2.127353 -0.203435 15 1 0 0.844220 1.287540 1.316161 16 1 0 0.844220 -1.287539 1.316162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740306 3.9515702 2.4348865 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6264192437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Activation Energies\MS_chair_ts_OPT_HF6-31Gd.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19514531. SCF Done: E(RHF) = -232.893135979 A.U. after 1 cycles Convg = 0.1034D-08 -V/T = 2.0005 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19459478. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 3.07D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 3.03D+00 5.55D-01. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 2.66D-01 1.80D-01. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 1.00D-02 2.70D-02. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 5.65D-04 5.65D-03. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 7.76D-06 9.41D-04. 3 vectors produced by pass 6 Test12= 6.67D-14 3.33D-08 XBig12= 2.49D-07 2.60D-04. 3 vectors produced by pass 7 Test12= 6.67D-14 3.33D-08 XBig12= 1.35D-08 3.78D-05. 3 vectors produced by pass 8 Test12= 6.67D-14 3.33D-08 XBig12= 1.75D-10 3.49D-06. 3 vectors produced by pass 9 Test12= 6.67D-14 3.33D-08 XBig12= 3.43D-12 5.91D-07. 1 vectors produced by pass 10 Test12= 6.67D-14 3.33D-08 XBig12= 5.69D-14 7.86D-08. 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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=19459814. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.74D-02 1.24D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.04D-05 1.87D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-07 8.53D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.36D-09 5.83D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.92D-12 5.05D-07. 38 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.66D-14 4.14D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-16 2.54D-09. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 65.90 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22839 -11.22837 -11.22829 -11.22827 -11.20802 Alpha occ. eigenvalues -- -11.20801 -1.09317 -1.02958 -0.94949 -0.87055 Alpha occ. eigenvalues -- -0.76313 -0.74586 -0.64782 -0.62730 -0.60292 Alpha occ. eigenvalues -- -0.56980 -0.52894 -0.50856 -0.50496 -0.50255 Alpha occ. eigenvalues -- -0.47997 -0.33083 -0.28027 Alpha virt. eigenvalues -- 0.14103 0.19363 0.25706 0.25828 0.27684 Alpha virt. eigenvalues -- 0.29586 0.30688 0.31795 0.34132 0.34491 Alpha virt. eigenvalues -- 0.35516 0.35860 0.38253 0.47189 0.49190 Alpha virt. eigenvalues -- 0.53408 0.53829 0.69860 0.70577 0.71556 Alpha virt. eigenvalues -- 0.72274 0.79420 0.80927 0.83485 0.85095 Alpha virt. eigenvalues -- 0.85372 0.90481 0.92510 0.96050 1.02707 Alpha virt. eigenvalues -- 1.05996 1.07544 1.09127 1.12136 1.14677 Alpha virt. eigenvalues -- 1.15269 1.15849 1.17316 1.21643 1.21930 Alpha virt. eigenvalues -- 1.22918 1.23439 1.25554 1.32544 1.40413 Alpha virt. eigenvalues -- 1.44061 1.46940 1.47977 1.61420 1.65306 Alpha virt. eigenvalues -- 1.67378 1.82685 1.82767 1.85278 2.02592 Alpha virt. eigenvalues -- 2.03422 2.04690 2.07938 2.08870 2.19861 Alpha virt. eigenvalues -- 2.30253 2.34423 2.34467 2.39999 2.40832 Alpha virt. eigenvalues -- 2.41049 2.54734 2.59578 2.59807 2.61031 Alpha virt. eigenvalues -- 2.62276 2.63939 2.66757 2.84886 2.88437 Alpha virt. eigenvalues -- 2.93495 2.94515 3.13944 3.17572 3.22648 Alpha virt. eigenvalues -- 3.25575 4.59419 4.69754 4.71038 4.83948 Alpha virt. eigenvalues -- 4.84248 4.93649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140896 0.535383 -0.063498 0.391732 -0.043923 0.003984 2 C 0.535383 4.951405 0.535383 -0.036476 0.403852 -0.036476 3 C -0.063498 0.535383 5.140895 0.003984 -0.043923 0.391732 4 H 0.391732 -0.036476 0.003984 0.502173 -0.003913 -0.000120 5 H -0.043923 0.403852 -0.043923 -0.003913 0.521030 -0.003913 6 H 0.003984 -0.036476 0.391732 -0.000120 -0.003913 0.502173 7 H -0.001990 -0.039209 0.400331 -0.000092 0.003475 -0.029043 8 H 0.400331 -0.039209 -0.001990 -0.029043 0.003475 -0.000092 9 C -0.026152 -0.046791 0.137803 0.000353 -0.000460 -0.011114 10 C -0.046791 -0.055721 -0.046791 0.001594 -0.000128 0.001594 11 C 0.137803 -0.046791 -0.026152 -0.011114 -0.000460 0.000353 12 H 0.000353 0.001594 -0.011114 0.000000 -0.000034 -0.000646 13 H -0.000460 -0.000128 -0.000460 -0.000034 0.000014 -0.000034 14 H -0.011114 0.001594 0.000353 -0.000646 -0.000034 0.000000 15 H -0.023044 -0.007287 0.000762 -0.001011 0.000626 -0.000032 16 H 0.000762 -0.007287 -0.023044 -0.000032 0.000626 -0.001011 7 8 9 10 11 12 1 C -0.001990 0.400331 -0.026152 -0.046791 0.137803 0.000353 2 C -0.039209 -0.039209 -0.046791 -0.055721 -0.046791 0.001594 3 C 0.400331 -0.001990 0.137803 -0.046791 -0.026152 -0.011114 4 H -0.000092 -0.029043 0.000353 0.001594 -0.011114 0.000000 5 H 0.003475 0.003475 -0.000460 -0.000128 -0.000460 -0.000034 6 H -0.029043 -0.000092 -0.011114 0.001594 0.000353 -0.000646 7 H 0.506181 0.002189 -0.023044 -0.007287 0.000762 -0.001011 8 H 0.002189 0.506181 0.000762 -0.007287 -0.023044 -0.000032 9 C -0.023044 0.000762 5.140895 0.535383 -0.063498 0.391732 10 C -0.007287 -0.007287 0.535383 4.951405 0.535383 -0.036476 11 C 0.000762 -0.023044 -0.063498 0.535383 5.140895 0.003984 12 H -0.001011 -0.000032 0.391732 -0.036476 0.003984 0.502173 13 H 0.000626 0.000626 -0.043923 0.403852 -0.043923 -0.003913 14 H -0.000032 -0.001011 0.003984 -0.036476 0.391732 -0.000120 15 H 0.000003 0.001442 -0.001990 -0.039209 0.400331 -0.000092 16 H 0.001442 0.000003 0.400331 -0.039209 -0.001990 -0.029043 13 14 15 16 1 C -0.000460 -0.011114 -0.023044 0.000762 2 C -0.000128 0.001594 -0.007287 -0.007287 3 C -0.000460 0.000353 0.000762 -0.023044 4 H -0.000034 -0.000646 -0.001011 -0.000032 5 H 0.000014 -0.000034 0.000626 0.000626 6 H -0.000034 0.000000 -0.000032 -0.001011 7 H 0.000626 -0.000032 0.000003 0.001442 8 H 0.000626 -0.001011 0.001442 0.000003 9 C -0.043923 0.003984 -0.001990 0.400331 10 C 0.403852 -0.036476 -0.039209 -0.039209 11 C -0.043923 0.391732 0.400331 -0.001990 12 H -0.003913 -0.000120 -0.000092 -0.029043 13 H 0.521030 -0.003913 0.003475 0.003475 14 H -0.003913 0.502173 -0.029043 -0.000092 15 H 0.003475 -0.029043 0.506181 0.002189 16 H 0.003475 -0.000092 0.002189 0.506181 Mulliken atomic charges: 1 1 C -0.394271 2 C -0.113836 3 C -0.394271 4 H 0.182645 5 H 0.163691 6 H 0.182645 7 H 0.186699 8 H 0.186699 9 C -0.394271 10 C -0.113836 11 C -0.394271 12 H 0.182645 13 H 0.163691 14 H 0.182645 15 H 0.186699 16 H 0.186699 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024928 2 C 0.049855 3 C -0.024927 9 C -0.024927 10 C 0.049855 11 C -0.024927 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.123630 2 C -0.192182 3 C 0.123630 4 H -0.002789 5 H 0.008104 6 H -0.002789 7 H -0.028802 8 H -0.028802 9 C 0.123630 10 C -0.192182 11 C 0.123630 12 H -0.002789 13 H 0.008104 14 H -0.002789 15 H -0.028802 16 H -0.028802 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092039 2 C -0.184078 3 C 0.092039 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092039 10 C -0.184078 11 C 0.092039 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): = 575.3514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6052 YY= -35.5513 ZZ= -36.5381 XY= 0.0000 XZ= -1.8786 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0403 YY= 3.0136 ZZ= 2.0268 XY= 0.0000 XZ= -1.8786 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.9322 YYYY= -313.1000 ZZZZ= -89.3337 XXXY= 0.0000 XXXZ= -12.0878 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.1087 ZZZY= 0.0000 XXYY= -113.2838 XXZZ= -75.0523 YYZZ= -69.5884 XXYZ= 0.0000 YYXZ= -3.8590 ZZXY= 0.0000 N-N= 2.306264192437D+02 E-N=-1.003079564035D+03 KE= 2.327705554757D+02 Exact polarizability: 70.573 0.000 74.445 -4.580 0.000 52.681 Approx polarizability: 72.196 0.000 72.030 -5.177 0.000 49.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -882.4936 -3.1248 -2.4402 -1.3153 -0.0007 0.0004 Low frequencies --- 0.0007 203.8677 317.8256 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -882.4936 203.8677 317.8256 Red. masses -- 9.5068 2.2183 6.9845 Frc consts -- 4.3622 0.0543 0.4157 IR Inten -- 4.6819 1.6198 0.0000 Raman Activ -- 0.0000 0.0000 23.8027 Depolar (P) -- 0.4400 0.3731 0.3605 Depolar (U) -- 0.6111 0.5434 0.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 0.07 0.06 -0.04 0.03 0.15 0.34 0.00 0.06 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.17 0.00 0.01 3 6 -0.42 0.07 -0.06 0.04 0.03 -0.15 0.34 0.00 0.06 4 1 -0.01 -0.02 -0.05 -0.02 -0.05 0.33 0.25 -0.02 0.03 5 1 0.00 -0.07 0.00 0.00 -0.21 0.00 0.19 0.00 0.01 6 1 0.01 -0.02 0.05 0.02 -0.05 -0.33 0.25 0.02 0.03 7 1 0.22 0.04 0.05 0.16 0.20 -0.15 0.17 -0.03 0.03 8 1 -0.22 0.04 -0.05 -0.16 0.20 0.15 0.17 0.03 0.03 9 6 0.42 0.07 0.06 -0.04 0.03 0.15 -0.34 0.00 -0.06 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.17 0.00 -0.01 11 6 -0.42 0.07 -0.06 0.04 0.03 -0.15 -0.34 0.00 -0.06 12 1 -0.01 -0.02 -0.05 -0.02 -0.05 0.33 -0.25 0.02 -0.03 13 1 0.00 -0.07 0.00 0.00 -0.21 0.00 -0.19 0.00 -0.01 14 1 0.01 -0.02 0.05 0.02 -0.05 -0.33 -0.25 -0.02 -0.03 15 1 0.22 0.04 0.05 0.16 0.20 -0.15 -0.17 0.03 -0.03 16 1 -0.22 0.04 -0.05 -0.16 0.20 0.15 -0.17 -0.03 -0.03 4 5 6 A A A Frequencies -- 403.2112 404.4792 476.6785 Red. masses -- 1.9802 4.3514 1.8139 Frc consts -- 0.1897 0.4194 0.2428 IR Inten -- 6.1695 0.0000 0.0000 Raman Activ -- 0.0000 17.1646 4.3136 Depolar (P) -- 0.7466 0.7500 0.4790 Depolar (U) -- 0.8549 0.8571 0.6477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.06 -0.20 0.17 -0.04 0.00 0.09 0.06 2 6 0.09 0.00 0.14 0.00 0.12 0.00 0.00 0.00 -0.11 3 6 -0.05 0.05 -0.06 0.20 0.17 0.04 0.00 -0.09 0.06 4 1 0.03 0.02 -0.15 -0.16 0.14 0.05 -0.06 -0.04 0.28 5 1 0.37 0.00 0.25 0.00 0.11 0.00 -0.11 0.00 -0.15 6 1 0.03 -0.02 -0.15 0.16 0.14 -0.05 -0.06 0.04 0.28 7 1 -0.19 0.24 -0.09 0.26 0.23 0.04 -0.02 -0.36 0.08 8 1 -0.19 -0.24 -0.09 -0.26 0.23 -0.04 -0.02 0.36 0.08 9 6 -0.05 -0.05 -0.06 0.20 -0.17 0.04 0.00 -0.09 -0.06 10 6 0.09 0.00 0.14 0.00 -0.12 0.00 0.00 0.00 0.11 11 6 -0.05 0.05 -0.06 -0.20 -0.17 -0.04 0.00 0.09 -0.06 12 1 0.03 0.02 -0.15 0.16 -0.14 -0.05 0.06 0.04 -0.28 13 1 0.37 0.00 0.25 0.00 -0.11 0.00 0.11 0.00 0.15 14 1 0.03 -0.02 -0.15 -0.16 -0.14 0.05 0.06 -0.04 -0.28 15 1 -0.19 0.24 -0.09 -0.26 -0.23 -0.04 0.02 0.36 -0.08 16 1 -0.19 -0.24 -0.09 0.26 -0.23 0.04 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 502.9697 551.0182 832.5052 Red. masses -- 1.6330 2.7308 1.5621 Frc consts -- 0.2434 0.4885 0.6379 IR Inten -- 1.4467 0.0000 139.2644 Raman Activ -- 0.0000 30.6335 0.0000 Depolar (P) -- 0.7391 0.7500 0.6356 Depolar (U) -- 0.8499 0.8571 0.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.05 0.05 -0.08 -0.04 0.03 0.01 2 6 -0.10 0.00 0.05 0.23 0.00 -0.01 0.14 0.00 0.02 3 6 0.05 0.07 0.00 -0.05 -0.05 -0.08 -0.04 -0.03 0.01 4 1 0.01 0.03 -0.24 -0.05 -0.01 0.02 -0.36 -0.02 -0.13 5 1 -0.35 0.00 -0.05 0.58 0.00 0.12 -0.32 0.00 -0.16 6 1 0.01 -0.03 -0.24 -0.05 0.01 0.02 -0.36 0.02 -0.13 7 1 0.20 0.28 0.01 -0.11 -0.11 -0.09 0.15 0.05 0.03 8 1 0.20 -0.28 0.01 -0.11 0.11 -0.09 0.15 -0.05 0.03 9 6 0.05 -0.07 0.00 0.05 -0.05 0.08 -0.04 0.03 0.01 10 6 -0.10 0.00 0.05 -0.23 0.00 0.01 0.14 0.00 0.02 11 6 0.05 0.07 0.00 0.05 0.05 0.08 -0.04 -0.03 0.01 12 1 0.01 0.03 -0.24 0.05 0.01 -0.02 -0.36 -0.02 -0.13 13 1 -0.35 0.00 -0.05 -0.58 0.00 -0.12 -0.32 0.00 -0.16 14 1 0.01 -0.03 -0.24 0.05 -0.01 -0.02 -0.36 0.02 -0.13 15 1 0.20 0.28 0.01 0.11 0.11 0.09 0.15 0.05 0.03 16 1 0.20 -0.28 0.01 0.11 -0.11 0.09 0.15 -0.05 0.03 10 11 12 A A A Frequencies -- 849.1055 866.0413 884.7823 Red. masses -- 1.3558 1.1601 1.1371 Frc consts -- 0.5759 0.5127 0.5245 IR Inten -- 0.0000 35.4792 0.0000 Raman Activ -- 8.7397 0.0000 0.5764 Depolar (P) -- 0.6669 0.7453 0.7500 Depolar (U) -- 0.8002 0.8540 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 6 -0.10 0.00 -0.05 0.00 -0.05 0.00 0.00 -0.01 0.00 3 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 4 1 0.31 -0.01 0.16 -0.42 -0.03 -0.16 0.21 -0.10 0.25 5 1 0.41 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 6 1 0.31 0.01 0.16 0.42 -0.03 0.16 -0.21 -0.10 -0.25 7 1 -0.15 -0.07 -0.04 0.19 -0.03 0.05 0.30 0.19 0.07 8 1 -0.15 0.07 -0.04 -0.19 -0.03 -0.05 -0.30 0.19 -0.07 9 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 6 0.10 0.00 0.05 0.00 -0.05 0.00 0.00 0.01 0.00 11 6 -0.01 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 0.01 -0.16 -0.42 -0.03 -0.16 -0.21 0.10 -0.25 13 1 -0.41 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 14 1 -0.31 -0.01 -0.16 0.42 -0.03 0.16 0.21 0.10 0.25 15 1 0.15 0.07 0.04 0.19 -0.03 0.05 -0.30 -0.19 -0.07 16 1 0.15 -0.07 0.04 -0.19 -0.03 -0.05 0.30 -0.19 0.07 13 14 15 A A A Frequencies -- 994.2154 1061.9874 1084.7717 Red. masses -- 1.2807 1.0547 1.7356 Frc consts -- 0.7459 0.7008 1.2033 IR Inten -- 2.1855 0.0000 0.0000 Raman Activ -- 0.0000 2.5753 33.3133 Depolar (P) -- 0.3684 0.7500 0.1619 Depolar (U) -- 0.5384 0.8571 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.01 -0.01 -0.03 0.03 0.10 0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.00 -0.01 3 6 0.00 0.01 -0.08 -0.01 -0.01 0.03 0.03 -0.10 0.02 4 1 -0.01 0.16 -0.23 -0.24 -0.17 0.11 -0.20 0.18 -0.27 5 1 0.00 -0.21 0.00 0.00 0.27 0.00 0.35 0.00 0.17 6 1 0.01 0.16 0.23 0.24 -0.17 -0.11 -0.20 -0.18 -0.27 7 1 -0.22 -0.30 -0.09 -0.22 0.26 -0.02 -0.08 0.09 -0.02 8 1 0.22 -0.30 0.09 0.22 0.26 0.02 -0.08 -0.09 -0.02 9 6 0.00 0.01 0.08 -0.01 0.01 0.03 -0.03 -0.10 -0.02 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.01 11 6 0.00 0.01 -0.08 0.01 0.01 -0.03 -0.03 0.10 -0.02 12 1 -0.01 0.16 -0.23 0.24 0.17 -0.11 0.20 -0.18 0.27 13 1 0.00 -0.21 0.00 0.00 -0.27 0.00 -0.35 0.00 -0.17 14 1 0.01 0.16 0.23 -0.24 0.17 0.11 0.20 0.18 0.27 15 1 -0.22 -0.30 -0.09 0.22 -0.26 0.02 0.08 -0.09 0.02 16 1 0.22 -0.30 0.09 -0.22 -0.26 -0.02 0.08 0.09 0.02 16 17 18 A A A Frequencies -- 1089.9172 1097.0261 1118.1779 Red. masses -- 1.2456 1.0305 1.5533 Frc consts -- 0.8718 0.7307 1.1442 IR Inten -- 37.3515 5.5850 3.4001 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.1515 0.1471 0.1551 Depolar (U) -- 0.2631 0.2564 0.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.02 0.01 -0.01 -0.03 0.10 -0.02 2 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.06 3 6 -0.01 -0.06 0.02 0.02 0.01 0.01 -0.03 -0.10 -0.02 4 1 -0.10 0.13 -0.19 0.25 0.12 -0.04 0.34 0.26 -0.09 5 1 0.45 0.00 0.16 0.00 -0.17 0.00 -0.29 0.00 -0.05 6 1 -0.10 -0.13 -0.19 -0.25 0.12 0.04 0.34 -0.26 -0.09 7 1 0.24 0.07 0.05 0.35 -0.16 0.08 0.01 0.03 -0.03 8 1 0.24 -0.07 0.05 -0.35 -0.16 -0.08 0.01 -0.03 -0.03 9 6 -0.01 0.06 0.02 -0.02 0.01 -0.01 -0.03 0.10 -0.02 10 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.06 11 6 -0.01 -0.06 0.02 0.02 0.01 0.01 -0.03 -0.10 -0.02 12 1 -0.10 0.13 -0.19 0.25 0.12 -0.04 0.34 0.26 -0.09 13 1 0.45 0.00 0.16 0.00 -0.17 0.00 -0.29 0.00 -0.05 14 1 -0.10 -0.13 -0.19 -0.25 0.12 0.04 0.34 -0.26 -0.09 15 1 0.24 0.07 0.05 0.35 -0.16 0.08 0.01 0.03 -0.03 16 1 0.24 -0.07 0.05 -0.35 -0.16 -0.08 0.01 -0.03 -0.03 19 20 21 A A A Frequencies -- 1128.3373 1204.7864 1206.2241 Red. masses -- 1.2799 1.2334 1.1527 Frc consts -- 0.9601 1.0548 0.9882 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.1202 6.8888 8.9040 Depolar (P) -- 0.5330 0.7500 0.0529 Depolar (U) -- 0.6953 0.8571 0.1005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.01 -0.07 -0.01 -0.02 -0.02 -0.03 0.03 2 6 0.02 0.00 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.03 3 6 -0.03 -0.07 -0.01 0.07 -0.01 0.02 -0.02 0.03 0.03 4 1 0.37 0.23 -0.05 0.35 0.07 0.09 -0.09 -0.05 0.02 5 1 -0.11 0.00 -0.01 0.00 0.02 0.00 0.32 0.00 0.09 6 1 0.37 -0.23 -0.05 -0.35 0.07 -0.09 -0.09 0.05 0.02 7 1 0.21 0.02 0.02 -0.32 0.05 -0.05 0.41 0.00 0.11 8 1 0.21 -0.02 0.02 0.32 0.05 0.05 0.41 0.00 0.11 9 6 0.03 -0.07 0.01 0.07 0.01 0.02 0.02 0.03 -0.03 10 6 -0.02 0.00 -0.03 0.00 0.02 0.00 0.01 0.00 0.03 11 6 0.03 0.07 0.01 -0.07 0.01 -0.02 0.02 -0.03 -0.03 12 1 -0.37 -0.23 0.05 -0.35 -0.07 -0.09 0.09 0.05 -0.02 13 1 0.11 0.00 0.01 0.00 -0.02 0.00 -0.32 0.00 -0.09 14 1 -0.37 0.23 0.05 0.35 -0.07 0.09 0.09 -0.05 -0.02 15 1 -0.21 -0.02 -0.02 0.32 -0.05 0.05 -0.41 0.00 -0.11 16 1 -0.21 0.02 -0.02 -0.32 -0.05 -0.05 -0.41 0.00 -0.11 22 23 24 A A A Frequencies -- 1229.8740 1347.4777 1374.3393 Red. masses -- 1.3718 1.4304 1.9730 Frc consts -- 1.2225 1.5302 2.1956 IR Inten -- 0.1162 3.6919 0.0000 Raman Activ -- 0.0000 0.0000 26.2082 Depolar (P) -- 0.6136 0.4832 0.1572 Depolar (U) -- 0.7605 0.6516 0.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.03 0.01 -0.04 0.06 0.03 0.02 -0.08 2 6 -0.03 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.15 3 6 0.07 -0.05 0.03 -0.01 -0.04 -0.06 0.03 -0.02 -0.08 4 1 -0.19 0.06 -0.15 -0.12 -0.08 0.03 -0.11 -0.08 0.03 5 1 -0.04 0.00 -0.02 0.00 0.52 0.00 -0.04 0.00 0.17 6 1 -0.19 -0.06 -0.15 0.12 -0.08 -0.03 -0.11 0.08 0.03 7 1 -0.40 0.11 -0.06 0.19 -0.21 -0.02 0.16 -0.41 -0.04 8 1 -0.40 -0.11 -0.06 -0.19 -0.21 0.02 0.16 0.41 -0.04 9 6 0.07 0.05 0.03 0.01 -0.04 0.06 -0.03 -0.02 0.08 10 6 -0.03 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.15 11 6 0.07 -0.05 0.03 -0.01 -0.04 -0.06 -0.03 0.02 0.08 12 1 -0.19 0.06 -0.15 -0.12 -0.08 0.03 0.11 0.08 -0.03 13 1 -0.04 0.00 -0.02 0.00 0.52 0.00 0.04 0.00 -0.17 14 1 -0.19 -0.06 -0.15 0.12 -0.08 -0.03 0.11 -0.08 -0.03 15 1 -0.40 0.11 -0.06 0.19 -0.21 -0.02 -0.16 0.41 0.04 16 1 -0.40 -0.11 -0.06 -0.19 -0.21 0.02 -0.16 -0.41 0.04 25 26 27 A A A Frequencies -- 1392.5168 1399.4335 1548.4434 Red. masses -- 1.2986 2.0371 1.3667 Frc consts -- 1.4837 2.3505 1.9307 IR Inten -- 0.0000 1.6090 2.3313 Raman Activ -- 26.8802 0.0000 0.0000 Depolar (P) -- 0.7500 0.6146 0.7333 Depolar (U) -- 0.8571 0.7613 0.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 -0.05 -0.03 0.08 0.02 -0.01 -0.03 2 6 0.00 0.06 0.00 0.07 0.00 -0.15 0.00 0.12 0.00 3 6 0.03 -0.04 -0.05 -0.05 0.03 0.08 -0.02 -0.01 0.03 4 1 0.05 -0.02 0.05 0.20 0.06 0.03 -0.11 -0.19 0.23 5 1 0.00 0.62 0.00 0.04 0.00 -0.17 0.00 -0.47 0.00 6 1 -0.05 -0.02 -0.05 0.20 -0.06 0.03 0.11 -0.19 -0.23 7 1 0.08 -0.20 -0.04 -0.08 0.40 0.05 -0.01 -0.16 0.03 8 1 -0.08 -0.20 0.04 -0.08 -0.40 0.05 0.01 -0.16 -0.03 9 6 0.03 0.04 -0.05 -0.05 -0.03 0.08 0.02 -0.01 -0.03 10 6 0.00 -0.06 0.00 0.07 0.00 -0.15 0.00 0.12 0.00 11 6 -0.03 0.04 0.05 -0.05 0.03 0.08 -0.02 -0.01 0.03 12 1 -0.05 0.02 -0.05 0.20 0.06 0.03 -0.11 -0.19 0.23 13 1 0.00 -0.62 0.00 0.04 0.00 -0.17 0.00 -0.47 0.00 14 1 0.05 0.02 0.05 0.20 -0.06 0.03 0.11 -0.19 -0.23 15 1 -0.08 0.20 0.04 -0.08 0.40 0.05 -0.01 -0.16 0.03 16 1 0.08 0.20 -0.04 -0.08 -0.40 0.05 0.01 -0.16 -0.03 28 29 30 A A A Frequencies -- 1582.7510 1672.8667 1674.5876 Red. masses -- 1.2144 1.2784 1.2621 Frc consts -- 1.7924 2.1079 2.0852 IR Inten -- 0.0000 8.1755 0.0000 Raman Activ -- 19.0338 0.0000 18.5569 Depolar (P) -- 0.7500 0.6441 0.7104 Depolar (U) -- 0.8571 0.7836 0.8307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.03 3 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 4 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.06 0.15 -0.33 5 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.04 6 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.06 -0.15 -0.33 7 1 0.09 0.27 -0.02 0.08 0.32 -0.05 -0.08 -0.32 0.05 8 1 -0.09 0.27 0.02 0.08 -0.32 -0.05 -0.08 0.32 0.05 9 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 10 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.03 11 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 12 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.06 -0.15 0.33 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.04 14 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.06 0.15 0.33 15 1 -0.09 -0.27 0.02 0.08 0.32 -0.05 0.08 0.32 -0.05 16 1 0.09 -0.27 -0.02 0.08 -0.32 -0.05 0.08 -0.32 -0.05 31 32 33 A A A Frequencies -- 1683.0258 1762.3287 3310.1241 Red. masses -- 1.5541 2.9585 1.0635 Frc consts -- 2.5936 5.4138 6.8656 IR Inten -- 0.5556 0.0000 25.1463 Raman Activ -- 0.0000 4.8701 0.0000 Depolar (P) -- 0.7447 0.7500 0.5385 Depolar (U) -- 0.8537 0.8571 0.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 -0.01 0.03 -0.01 2 6 0.00 -0.11 0.00 0.00 -0.23 0.00 0.01 0.00 -0.03 3 6 0.01 0.08 0.03 -0.03 0.13 0.03 -0.01 -0.03 -0.01 4 1 0.02 -0.07 0.28 -0.03 0.00 0.21 0.11 -0.30 -0.16 5 1 0.00 0.23 0.00 0.00 0.34 0.00 -0.13 0.00 0.34 6 1 -0.02 -0.07 -0.28 0.03 0.00 -0.21 0.11 0.30 -0.16 7 1 -0.11 -0.33 0.04 -0.03 -0.31 0.07 -0.04 0.01 0.23 8 1 0.11 -0.33 -0.04 0.03 -0.31 -0.07 -0.04 -0.01 0.23 9 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 -0.01 0.03 -0.01 10 6 0.00 -0.11 0.00 0.00 0.23 0.00 0.01 0.00 -0.03 11 6 0.01 0.08 0.03 0.03 -0.13 -0.03 -0.01 -0.03 -0.01 12 1 0.02 -0.07 0.28 0.03 0.00 -0.21 0.11 -0.30 -0.16 13 1 0.00 0.23 0.00 0.00 -0.34 0.00 -0.13 0.00 0.34 14 1 -0.02 -0.07 -0.28 -0.03 0.00 0.21 0.11 0.30 -0.16 15 1 -0.11 -0.33 0.04 0.03 0.31 -0.07 -0.04 0.01 0.23 16 1 0.11 -0.33 -0.04 -0.03 0.31 0.07 -0.04 -0.01 0.23 34 35 36 A A A Frequencies -- 3312.3248 3313.1659 3317.3936 Red. masses -- 1.0603 1.0668 1.0582 Frc consts -- 6.8541 6.8997 6.8612 IR Inten -- 0.0000 0.0000 62.5917 Raman Activ -- 52.9717 134.6620 0.0000 Depolar (P) -- 0.7500 0.3636 0.7331 Depolar (U) -- 0.8571 0.5333 0.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.01 2 6 0.00 -0.01 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 4 1 0.11 -0.32 -0.17 -0.10 0.27 0.14 -0.11 0.31 0.16 5 1 0.00 0.00 0.00 0.16 0.00 -0.42 0.00 0.00 0.00 6 1 -0.11 -0.32 0.17 -0.10 -0.27 0.14 0.11 0.31 -0.16 7 1 0.05 -0.02 -0.32 0.04 -0.01 -0.20 -0.05 0.02 0.33 8 1 -0.05 -0.02 0.32 0.04 0.01 -0.20 0.05 0.02 -0.33 9 6 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 10 6 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 12 1 -0.11 0.32 0.17 0.10 -0.27 -0.14 -0.11 0.31 0.16 13 1 0.00 0.00 0.00 -0.16 0.00 0.42 0.00 0.00 0.00 14 1 0.11 0.32 -0.17 0.10 0.27 -0.14 0.11 0.31 -0.16 15 1 -0.05 0.02 0.32 -0.04 0.01 0.20 -0.05 0.02 0.33 16 1 0.05 0.02 -0.32 -0.04 -0.01 0.20 0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3327.6843 3331.0416 3386.6235 Red. masses -- 1.0870 1.0823 1.1165 Frc consts -- 7.0918 7.0757 7.5450 IR Inten -- 36.6155 0.0000 8.6024 Raman Activ -- 0.0000 376.2177 0.0000 Depolar (P) -- 0.1290 0.1155 0.6862 Depolar (U) -- 0.2285 0.2071 0.8139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.01 -0.02 0.04 4 1 -0.04 0.13 0.07 -0.06 0.17 0.09 -0.10 0.28 0.14 5 1 -0.21 0.00 0.54 -0.19 0.00 0.49 0.00 0.00 0.00 6 1 -0.04 -0.13 0.07 -0.06 -0.17 0.09 0.10 0.28 -0.14 7 1 0.04 -0.01 -0.23 0.04 -0.02 -0.26 0.06 -0.03 -0.37 8 1 0.04 0.01 -0.23 0.04 0.02 -0.26 -0.06 -0.03 0.37 9 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 6 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.01 -0.02 0.04 12 1 -0.04 0.13 0.07 0.06 -0.17 -0.09 -0.10 0.28 0.14 13 1 -0.21 0.00 0.54 0.19 0.00 -0.49 0.00 0.00 0.00 14 1 -0.04 -0.13 0.07 0.06 0.17 -0.09 0.10 0.28 -0.14 15 1 0.04 -0.01 -0.23 -0.04 0.02 0.26 0.06 -0.03 -0.37 16 1 0.04 0.01 -0.23 -0.04 -0.02 0.26 -0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3390.7381 3390.7546 3393.8198 Red. masses -- 1.1162 1.1151 1.1134 Frc consts -- 7.5608 7.5534 7.5556 IR Inten -- 0.0000 0.0000 64.4014 Raman Activ -- 135.5907 101.9169 0.0000 Depolar (P) -- 0.6933 0.7500 0.7349 Depolar (U) -- 0.8189 0.8571 0.8472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 -0.09 0.28 0.14 0.10 -0.28 -0.14 0.09 -0.27 -0.13 5 1 -0.04 0.00 0.12 0.00 0.00 0.00 0.05 0.00 -0.13 6 1 -0.09 -0.28 0.14 -0.10 -0.28 0.14 0.09 0.27 -0.13 7 1 -0.06 0.03 0.36 -0.05 0.03 0.37 0.05 -0.03 -0.37 8 1 -0.06 -0.03 0.36 0.05 0.03 -0.37 0.05 0.03 -0.37 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 12 1 0.09 -0.28 -0.14 -0.10 0.28 0.14 0.09 -0.27 -0.13 13 1 0.04 0.00 -0.12 0.00 0.00 0.00 0.05 0.00 -0.13 14 1 0.09 0.28 -0.14 0.10 0.28 -0.14 0.09 0.27 -0.13 15 1 0.06 -0.03 -0.36 0.05 -0.03 -0.37 0.05 -0.03 -0.37 16 1 0.06 0.03 -0.36 -0.05 -0.03 0.37 0.05 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 -- 394.56255 456.71496 741.20137 X 0.99991 0.00000 -0.01307 Y 0.00000 1.00000 0.00000 Z 0.01307 0.00000 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21952 0.18965 0.11686 Rotational constants (GHZ): 4.57403 3.95157 2.43489 1 imaginary frequencies ignored. Zero-point vibrational energy 397275.3 (Joules/Mol) 94.95107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 293.32 457.28 580.13 581.95 685.83 (Kelvin) 723.66 792.79 1197.79 1221.67 1246.04 1273.00 1430.45 1527.96 1560.74 1568.15 1578.37 1608.81 1623.42 1733.42 1735.49 1769.51 1938.72 1977.37 2003.52 2013.47 2227.86 2277.22 2406.88 2409.36 2421.50 2535.59 4762.52 4765.69 4766.90 4772.98 4787.79 4792.62 4872.59 4878.51 4878.53 4882.94 Zero-point correction= 0.151314 (Hartree/Particle) Thermal correction to Energy= 0.156904 Thermal correction to Enthalpy= 0.157848 Thermal correction to Gibbs Free Energy= 0.122629 Sum of electronic and zero-point Energies= -232.741822 Sum of electronic and thermal Energies= -232.736232 Sum of electronic and thermal Enthalpies= -232.735288 Sum of electronic and thermal Free Energies= -232.770507 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.458 21.680 74.123 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.393 Vibrational 96.681 15.718 8.601 Vibration 1 0.640 1.834 2.098 Vibration 2 0.704 1.640 1.321 Vibration 3 0.769 1.463 0.951 Vibration 4 0.770 1.460 0.946 Vibration 5 0.833 1.302 0.719 Vibration 6 0.858 1.243 0.651 Vibration 7 0.906 1.137 0.542 Q Log10(Q) Ln(Q) Total Bot 0.393166D-56 -56.405424 -129.878289 Total V=0 0.156355D+14 13.194113 30.380568 Vib (Bot) 0.102821D-68 -68.987917 -158.850549 Vib (Bot) 1 0.976604D+00 -0.010282 -0.023674 Vib (Bot) 2 0.592231D+00 -0.227509 -0.523858 Vib (Bot) 3 0.441001D+00 -0.355561 -0.818708 Vib (Bot) 4 0.439207D+00 -0.357331 -0.822785 Vib (Bot) 5 0.351856D+00 -0.453635 -1.044533 Vib (Bot) 6 0.325903D+00 -0.486911 -1.121155 Vib (Bot) 7 0.284526D+00 -0.545878 -1.256930 Vib (V=0) 0.408903D+01 0.611621 1.408309 Vib (V=0) 1 0.159716D+01 0.203348 0.468226 Vib (V=0) 2 0.127507D+01 0.105535 0.243003 Vib (V=0) 3 0.116669D+01 0.066957 0.154175 Vib (V=0) 4 0.116551D+01 0.066516 0.153158 Vib (V=0) 5 0.111139D+01 0.045868 0.105615 Vib (V=0) 6 0.109684D+01 0.040142 0.092429 Vib (V=0) 7 0.107529D+01 0.031524 0.072588 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.130826D+06 5.116695 11.781626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003279 0.000001433 0.000003972 2 6 -0.000011185 -0.000000159 -0.000005117 3 6 -0.000003233 -0.000001296 0.000003947 4 1 -0.000004146 -0.000000997 0.000000352 5 1 0.000000489 0.000000027 0.000001548 6 1 -0.000004109 0.000000988 0.000000360 7 1 -0.000003587 0.000000589 0.000001738 8 1 -0.000003648 -0.000000576 0.000001846 9 6 0.000003155 -0.000001274 -0.000003887 10 6 0.000011131 -0.000000088 0.000005157 11 6 0.000003180 0.000001326 -0.000003916 12 1 0.000004143 0.000000978 -0.000000350 13 1 -0.000000450 0.000000029 -0.000001547 14 1 0.000004169 -0.000000991 -0.000000355 15 1 0.000003720 -0.000000594 -0.000001933 16 1 0.000003652 0.000000605 -0.000001817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011185 RMS 0.000003411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003875 RMS 0.000001456 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04715 0.00593 0.00701 0.00703 0.00817 Eigenvalues --- 0.01583 0.01657 0.01788 0.01903 0.02110 Eigenvalues --- 0.02400 0.02476 0.02578 0.02590 0.02788 Eigenvalues --- 0.04611 0.06479 0.07272 0.08300 0.08805 Eigenvalues --- 0.09906 0.10064 0.10460 0.10616 0.12544 Eigenvalues --- 0.12945 0.13565 0.15474 0.29164 0.29347 Eigenvalues --- 0.31113 0.32105 0.32301 0.33249 0.34134 Eigenvalues --- 0.36138 0.36988 0.38816 0.39078 0.45013 Eigenvalues --- 0.52552 0.55259 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R5 R15 1 0.35310 -0.35310 0.19877 0.19877 -0.19877 R12 D29 D36 D12 D1 1 -0.19877 0.13191 0.13191 0.13191 0.13191 Angle between quadratic step and forces= 51.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R2 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R3 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 R4 3.86605 0.00000 0.00000 0.00040 0.00040 3.86644 R5 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R6 4.56605 0.00000 0.00000 0.00033 0.00033 4.56638 R7 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R8 2.03805 0.00000 0.00000 0.00000 0.00000 2.03805 R9 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R10 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 R11 3.86605 0.00000 0.00000 0.00040 0.00040 3.86644 R12 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R13 4.56605 0.00000 0.00000 0.00032 0.00032 4.56638 R14 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R15 4.70187 0.00000 0.00000 0.00038 0.00038 4.70225 R16 4.56605 0.00000 0.00000 0.00032 0.00032 4.56638 R17 4.56605 0.00000 0.00000 0.00032 0.00032 4.56638 R18 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R19 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R20 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 R21 2.62768 0.00000 0.00000 -0.00001 -0.00001 2.62767 R22 2.03805 0.00000 0.00000 0.00000 0.00000 2.03805 R23 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 R24 2.03247 0.00000 0.00000 0.00000 0.00000 2.03247 A1 2.07490 0.00000 0.00000 0.00000 0.00000 2.07491 A2 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A3 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A4 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21974 A5 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A6 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 A7 1.53208 0.00000 0.00000 0.00003 0.00003 1.53210 A8 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A9 1.43654 0.00000 0.00000 0.00001 0.00001 1.43655 A10 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A11 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A12 2.10796 0.00000 0.00000 0.00001 0.00001 2.10797 A13 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A14 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A15 2.07490 0.00000 0.00000 0.00000 0.00000 2.07491 A16 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A17 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A18 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21974 A19 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A20 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 A21 1.53207 0.00000 0.00000 0.00003 0.00003 1.53210 A22 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A23 1.43654 0.00000 0.00000 0.00001 0.00001 1.43655 A24 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A25 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A26 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A27 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A28 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21974 A29 1.53207 0.00000 0.00000 0.00003 0.00003 1.53210 A30 1.43654 0.00000 0.00000 0.00001 0.00001 1.43655 A31 1.58893 0.00000 0.00000 -0.00002 -0.00002 1.58890 A32 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A33 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A34 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A35 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A36 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 A37 2.10796 0.00000 0.00000 0.00001 0.00001 2.10797 A38 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A39 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 A40 1.78124 0.00000 0.00000 -0.00003 -0.00003 1.78121 A41 0.75126 0.00000 0.00000 -0.00006 -0.00006 0.75121 A42 2.21982 0.00000 0.00000 -0.00007 -0.00007 2.21974 A43 1.53208 0.00000 0.00000 0.00003 0.00003 1.53210 A44 1.43653 0.00000 0.00000 0.00001 0.00001 1.43655 A45 1.58893 0.00000 0.00000 -0.00003 -0.00003 1.58890 A46 1.49999 0.00000 0.00000 0.00004 0.00004 1.50003 A47 2.13627 0.00000 0.00000 -0.00005 -0.00005 2.13622 A48 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A49 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A50 1.98063 0.00000 0.00000 0.00001 0.00001 1.98064 D1 -3.10470 0.00000 0.00000 -0.00006 -0.00006 -3.10476 D2 -0.33714 0.00000 0.00000 0.00002 0.00002 -0.33712 D3 0.63775 0.00000 0.00000 -0.00010 -0.00010 0.63765 D4 -2.87787 0.00000 0.00000 -0.00002 -0.00002 -2.87790 D5 -1.18549 0.00000 0.00000 -0.00006 -0.00006 -1.18556 D6 1.58207 0.00000 0.00000 0.00002 0.00002 1.58208 D7 -1.16240 0.00000 0.00000 -0.00007 -0.00007 -1.16247 D8 1.60516 0.00000 0.00000 0.00000 0.00000 1.60517 D9 -1.60477 0.00000 0.00000 -0.00003 -0.00003 -1.60480 D10 1.16279 0.00000 0.00000 0.00005 0.00005 1.16284 D11 0.95124 0.00000 0.00000 0.00002 0.00002 0.95126 D12 3.10470 0.00000 0.00000 0.00006 0.00006 3.10476 D13 -0.63775 0.00000 0.00000 0.00010 0.00010 -0.63765 D14 1.18550 0.00000 0.00000 0.00006 0.00006 1.18556 D15 1.16240 0.00000 0.00000 0.00007 0.00007 1.16247 D16 1.60477 0.00000 0.00000 0.00002 0.00002 1.60480 D17 0.33714 0.00000 0.00000 -0.00002 -0.00002 0.33712 D18 2.87787 0.00000 0.00000 0.00002 0.00002 2.87790 D19 -1.58207 0.00000 0.00000 -0.00002 -0.00002 -1.58208 D20 -1.60516 0.00000 0.00000 -0.00001 -0.00001 -1.60517 D21 -1.16279 0.00000 0.00000 -0.00005 -0.00005 -1.16284 D22 -0.95124 0.00000 0.00000 -0.00001 -0.00001 -0.95126 D23 1.18550 0.00000 0.00000 0.00006 0.00006 1.18556 D24 -1.58207 0.00000 0.00000 -0.00002 -0.00002 -1.58208 D25 1.16240 0.00000 0.00000 0.00007 0.00007 1.16247 D26 -1.60516 0.00000 0.00000 -0.00001 -0.00001 -1.60517 D27 1.60477 0.00000 0.00000 0.00003 0.00003 1.60480 D28 -1.16279 0.00000 0.00000 -0.00005 -0.00005 -1.16284 D29 3.10470 0.00000 0.00000 0.00006 0.00006 3.10476 D30 0.33714 0.00000 0.00000 -0.00002 -0.00002 0.33712 D31 -0.63775 0.00000 0.00000 0.00010 0.00010 -0.63765 D32 2.87788 0.00000 0.00000 0.00002 0.00002 2.87790 D33 -1.18549 0.00000 0.00000 -0.00006 -0.00006 -1.18556 D34 -1.16240 0.00000 0.00000 -0.00007 -0.00007 -1.16247 D35 -1.60477 0.00000 0.00000 -0.00003 -0.00003 -1.60480 D36 -3.10470 0.00000 0.00000 -0.00006 -0.00006 -3.10476 D37 0.63775 0.00000 0.00000 -0.00010 -0.00010 0.63765 D38 1.58207 0.00000 0.00000 0.00002 0.00002 1.58208 D39 1.60516 0.00000 0.00000 0.00000 0.00000 1.60517 D40 1.16279 0.00000 0.00000 0.00005 0.00005 1.16284 D41 -0.33714 0.00000 0.00000 0.00002 0.00002 -0.33712 D42 -2.87788 0.00000 0.00000 -0.00002 -0.00002 -2.87790 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-5.930177D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0755 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0458 -DE/DX = 0.0 ! ! R5 R(1,14) 2.4881 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4162 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3905 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0785 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0776 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0755 -DE/DX = 0.0 ! ! R11 R(3,9) 2.0458 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4881 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4163 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4881 -DE/DX = 0.0 ! ! R15 R(6,9) 2.4881 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4163 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4163 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3905 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0776 -DE/DX = 0.0 ! ! R20 R(9,16) 1.0755 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3905 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0785 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0776 -DE/DX = 0.0 ! ! R24 R(11,15) 1.0755 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8833 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.9302 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0575 -DE/DX = 0.0 ! ! A4 A(2,1,14) 127.1861 -DE/DX = 0.0 ! ! A5 A(2,1,15) 91.0389 -DE/DX = 0.0 ! ! A6 A(4,1,8) 113.4815 -DE/DX = 0.0 ! ! A7 A(4,1,14) 87.7815 -DE/DX = 0.0 ! ! A8 A(4,1,15) 85.9431 -DE/DX = 0.0 ! ! A9 A(8,1,14) 82.3074 -DE/DX = 0.0 ! ! A10 A(8,1,15) 122.3993 -DE/DX = 0.0 ! ! A11 A(14,1,15) 43.0442 -DE/DX = 0.0 ! ! A12 A(1,2,3) 120.777 -DE/DX = 0.0 ! ! A13 A(1,2,5) 117.8811 -DE/DX = 0.0 ! ! A14 A(3,2,5) 117.8811 -DE/DX = 0.0 ! ! A15 A(2,3,6) 118.8833 -DE/DX = 0.0 ! ! A16 A(2,3,7) 118.9302 -DE/DX = 0.0 ! ! A17 A(2,3,9) 102.0575 -DE/DX = 0.0 ! ! A18 A(2,3,12) 127.186 -DE/DX = 0.0 ! ! A19 A(2,3,16) 91.0388 -DE/DX = 0.0 ! ! A20 A(6,3,7) 113.4815 -DE/DX = 0.0 ! ! A21 A(6,3,12) 87.7814 -DE/DX = 0.0 ! ! A22 A(6,3,16) 85.9431 -DE/DX = 0.0 ! ! A23 A(7,3,12) 82.3075 -DE/DX = 0.0 ! ! A24 A(7,3,16) 122.3993 -DE/DX = 0.0 ! ! A25 A(12,3,16) 43.0442 -DE/DX = 0.0 ! ! A26 A(3,9,10) 102.0575 -DE/DX = 0.0 ! ! A27 A(6,9,7) 43.0442 -DE/DX = 0.0 ! ! A28 A(6,9,10) 127.1861 -DE/DX = 0.0 ! ! A29 A(6,9,12) 87.7814 -DE/DX = 0.0 ! ! A30 A(6,9,16) 82.3075 -DE/DX = 0.0 ! ! A31 A(7,9,10) 91.0388 -DE/DX = 0.0 ! ! A32 A(7,9,12) 85.9431 -DE/DX = 0.0 ! ! A33 A(7,9,16) 122.3993 -DE/DX = 0.0 ! ! A34 A(10,9,12) 118.8833 -DE/DX = 0.0 ! ! A35 A(10,9,16) 118.9302 -DE/DX = 0.0 ! ! A36 A(12,9,16) 113.4815 -DE/DX = 0.0 ! ! A37 A(9,10,11) 120.777 -DE/DX = 0.0 ! ! A38 A(9,10,13) 117.8811 -DE/DX = 0.0 ! ! A39 A(11,10,13) 117.8811 -DE/DX = 0.0 ! ! A40 A(1,11,10) 102.0575 -DE/DX = 0.0 ! ! A41 A(4,11,8) 43.0442 -DE/DX = 0.0 ! ! A42 A(4,11,10) 127.1861 -DE/DX = 0.0 ! ! A43 A(4,11,14) 87.7814 -DE/DX = 0.0 ! ! A44 A(4,11,15) 82.3073 -DE/DX = 0.0 ! ! A45 A(8,11,10) 91.0389 -DE/DX = 0.0 ! ! A46 A(8,11,14) 85.9431 -DE/DX = 0.0 ! ! A47 A(8,11,15) 122.3992 -DE/DX = 0.0 ! ! A48 A(10,11,14) 118.8833 -DE/DX = 0.0 ! ! A49 A(10,11,15) 118.9302 -DE/DX = 0.0 ! ! A50 A(14,11,15) 113.4815 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.8863 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -19.3167 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 36.5403 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -164.8901 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -67.9238 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) 90.6458 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -66.6006 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) 91.969 -DE/DX = 0.0 ! ! D9 D(15,1,2,3) -91.9467 -DE/DX = 0.0 ! ! D10 D(15,1,2,5) 66.6229 -DE/DX = 0.0 ! ! D11 D(2,1,11,10) 54.502 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 177.8864 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -36.5403 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 67.9239 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 66.6007 -DE/DX = 0.0 ! ! D16 D(1,2,3,16) 91.9467 -DE/DX = 0.0 ! ! D17 D(5,2,3,6) 19.3168 -DE/DX = 0.0 ! ! D18 D(5,2,3,7) 164.8901 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) -90.6457 -DE/DX = 0.0 ! ! D20 D(5,2,3,12) -91.9689 -DE/DX = 0.0 ! ! D21 D(5,2,3,16) -66.6228 -DE/DX = 0.0 ! ! D22 D(2,3,9,10) -54.5022 -DE/DX = 0.0 ! ! D23 D(3,9,10,11) 67.9239 -DE/DX = 0.0 ! ! D24 D(3,9,10,13) -90.6457 -DE/DX = 0.0 ! ! D25 D(6,9,10,11) 66.6007 -DE/DX = 0.0 ! ! D26 D(6,9,10,13) -91.9689 -DE/DX = 0.0 ! ! D27 D(7,9,10,11) 91.9467 -DE/DX = 0.0 ! ! D28 D(7,9,10,13) -66.6228 -DE/DX = 0.0 ! ! D29 D(12,9,10,11) 177.8864 -DE/DX = 0.0 ! ! D30 D(12,9,10,13) 19.3168 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -36.5403 -DE/DX = 0.0 ! ! D32 D(16,9,10,13) 164.8901 -DE/DX = 0.0 ! ! D33 D(9,10,11,1) -67.9238 -DE/DX = 0.0 ! ! D34 D(9,10,11,4) -66.6005 -DE/DX = 0.0 ! ! D35 D(9,10,11,8) -91.9467 -DE/DX = 0.0 ! ! D36 D(9,10,11,14) -177.8863 -DE/DX = 0.0 ! ! D37 D(9,10,11,15) 36.5403 -DE/DX = 0.0 ! ! D38 D(13,10,11,1) 90.6457 -DE/DX = 0.0 ! ! D39 D(13,10,11,4) 91.969 -DE/DX = 0.0 ! ! D40 D(13,10,11,8) 66.6229 -DE/DX = 0.0 ! ! D41 D(13,10,11,14) -19.3167 -DE/DX = 0.0 ! ! D42 D(13,10,11,15) -164.8901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RHF|6-31G(d)|C6H10|MTS110|26-Oct-2012|0||#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq||MS_chai r_ts_OPT_HF6-31Gd||0,1|C,-0.9901093257,-1.208621947,0.2584865334|C,-1. 4281179128,0.0004140339,-0.2705657713|C,-0.9893795259,1.2091840933,0.2 584893163|H,-1.3225318262,-2.1269715099,-0.1969106443|H,-1.8111538279, 0.0005306273,-1.2787467444|H,-1.3212484803,2.1277351841,-0.1969052549| H,-0.8373679522,1.2877737581,1.3203236751|H,-0.8381453009,-1.287306144 8,1.3203205557|C,0.9900565999,1.2085870033,-0.2584487322|C,1.428065817 3,-0.0004480916,0.2706049503|C,0.9893273964,-1.2092187363,-0.258448696 |H,1.3224795089,2.1269374559,0.1969464106|H,1.8111017278,-0.0005638067 ,1.2787858969|H,1.3211954427,-2.1277695244,0.1969470267|H,0.8373147266 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 16:00:53 2012.